127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.123488852452
  N      -2.767218     -3.905827      2.941557
  C      -2.594855     -5.074379      2.114594
  C      -3.300496     -6.244577      2.793252
  N      -4.607789     -5.814354      3.279955
  C      -5.567038     -5.714496      2.185318
  C      -6.641848     -4.675252      2.498383
  N      -6.018386     -3.501959      3.062241
  Mo     -4.360329     -3.893790      4.096498
  N      -3.972720     -4.951065      5.716301
  C      -4.285244     -6.355132      5.648531
  C      -5.080040     -6.652382      4.370963
  H      -4.903671     -6.677599      6.504689
  H      -3.368104     -6.973715      5.668177
  H      -6.124947     -6.391969      4.551659
  H      -5.022146     -7.723092      4.117530
  H      -7.175692     -4.449912      1.559477
  H      -7.389024     -5.114558      3.186947
  H      -5.021834     -5.364955      1.305971
  H      -6.019135     -6.691741      1.956083
  H      -1.532670     -5.344096      1.998404
  H      -2.996243     -4.916867      1.095264
  H      -2.706965     -6.524079      3.665110
  H      -3.387353     -7.111345      2.120629
  C      -0.698834     -2.908439      1.906750
  C      -2.120165     -2.715159      2.455745
  C      -3.028891     -2.018658      1.414161
  C      -2.745432     -0.523742      1.234756
  C      -3.790998      0.101230      0.358368
  C      -5.053991      0.389094      0.864626
  C      -6.037532      0.927723      0.059508
  C      -5.787475      1.202162     -1.283691
  C      -6.833635      1.778661     -2.142251
  C      -6.530884      2.788492     -3.053480
  C      -7.515400      3.330395     -3.859196
  C      -8.818797      2.869247     -3.772994
  C      -9.131470      1.864457     -2.872185
  C      -8.149047      1.325282     -2.062120
  C      -4.522709      0.915179     -1.791148
  C      -3.543580      0.369961     -0.981948
  C      -7.877631     -2.001579      2.312969
  C      -6.936533     -2.463355      3.438672
  C      -7.772029     -2.844750      4.693154
  C      -6.855373     -3.294599      5.827626
  C      -7.411360     -4.312057      6.766400
  C      -8.072904     -5.457574      6.329379
  C      -8.539989     -6.403031      7.219052
  C      -8.358875     -6.249207      8.593248
  C      -8.854840     -7.253381      9.542019
  C      -8.797175     -8.614057      9.240810
  C      -9.255556     -9.558418     10.140581
  C      -9.786132     -9.162889     11.357747
  C      -9.853761     -7.814342     11.667586
  C      -9.392493     -6.869874     10.770451
  C      -7.693388     -5.107555      9.036874
  C      -7.234136     -4.162855      8.141567
  C      -1.694635     -4.936983      6.675833
  C      -3.175097     -4.543393      6.840932
  C      -3.748205     -4.945520      8.227631
  C      -3.231565     -6.249959      8.851081
  C      -4.019349     -6.545779     10.094612
  C      -3.701708     -5.932017     11.301186
  C      -4.453123     -6.163493     12.436999
  C      -5.543502     -7.030252     12.403302
  C      -6.345589     -7.288767     13.608468
  C      -6.761047     -8.581598     13.919477
  C      -7.511972     -8.827155     15.053989
  C      -7.869363     -7.784294     15.892858
  C      -7.467383     -6.493697     15.590468
  C      -6.708851     -6.248142     14.460612
  C      -5.857515     -7.651331     11.197388
  C      -5.112432     -7.402931     10.061216
  H      -0.101269     -3.487933      2.607619
  H      -0.222880     -1.939946      1.773831
  H      -0.709951     -3.419194      0.946589
  H      -2.037319     -2.043773      3.322210
  H      -4.058565     -2.159714      1.766590
  H      -2.931030     -2.517920      0.447463
  H      -1.759023     -0.384845      0.789385
  H      -2.747865     -0.037213      2.214111
  H      -5.270249      0.184573      1.903885
  H      -7.006298      1.160002      0.478017
  H      -5.519188      3.163531     -3.115245
  H      -7.265806      4.117583     -4.556618
  H      -9.587266      3.291342     -4.404404
  H     -10.145869      1.497614     -2.802582
  H      -8.397285      0.530608     -1.373000
  H      -4.311885      1.102640     -2.834568
  H      -2.570364      0.149336     -1.398688
  H      -8.641003     -2.748497      2.106222
  H      -7.306260     -1.819840      1.404742
  H      -8.375510     -1.079430      2.604454
  H      -6.314497     -1.598826      3.716368
  H      -8.471596     -3.635647      4.421535
  H      -8.366996     -1.981047      4.998888
  H      -6.541254     -2.421525      6.408141
  H      -5.924407     -3.711254      5.338937
  H      -8.238352     -5.616128      5.272584
  H      -9.070777     -7.267246      6.844674
  H      -8.366520     -8.935221      8.303037
  H      -9.194373    -10.609239      9.893619
  H     -10.143085     -9.900719     12.061476
  H     -10.269073     -7.497675     12.613662
  H      -9.463457     -5.820301     11.016382
  H      -7.512267     -4.973390     10.093633
  H      -6.723114     -3.286610      8.517343
  H      -1.358470     -4.588306      5.699239
  H      -1.087093     -4.473961      7.450053
  H      -1.559774     -6.014105      6.725123
  H      -3.206785     -3.443678      6.811991
  H      -3.531812     -4.139127      8.932758
  H      -4.835430     -5.005958      8.131151
  H      -2.175174     -6.140558      9.102297
  H      -3.336202     -7.076258      8.148263
  H      -2.850245     -5.267247     11.350929
  H      -4.179510     -5.687191     13.368113
  H      -6.475914     -9.400058     13.274040
  H      -7.820387     -9.836986     15.285337
  H      -8.458911     -7.976326     16.777798
  H      -7.747431     -5.674853     16.238268
  H      -6.409170     -5.237174     14.223186
  H      -6.709059     -8.313477     11.147067
  H      -5.384200     -7.884663      9.132248
  N      -4.128118     -1.959276      4.957098
  N      -3.977046     -0.700710      5.516992
  H      -3.399021     -0.131194      4.914317
  H      -3.537681     -0.785844      6.423296
  H      -4.884295     -0.267534      5.621552
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.153046292614
  N      -2.760840     -3.912888      2.939080
  C      -2.577122     -5.098085      2.113910
  C      -3.273952     -6.267214      2.797097
  N      -4.602114     -5.830183      3.282094
  C      -5.570864     -5.737553      2.169556
  C      -6.646814     -4.705468      2.481987
  N      -6.019739     -3.519822      3.050054
  Mo     -4.355107     -3.883253      4.096977
  N      -3.968511     -4.950873      5.716092
  C      -4.289001     -6.366775      5.660651
  C      -5.087180     -6.671256      4.391023
  H      -4.903748     -6.684343      6.522608
  H      -3.370456     -6.985640      5.683621
  H      -6.137876     -6.409082      4.566908
  H      -5.031057     -7.744302      4.140732
  H      -7.181012     -4.482967      1.542012
  H      -7.396948     -5.143676      3.169721
  H      -5.021295     -5.392155      1.285682
  H      -6.015890     -6.720082      1.944188
  H      -1.512156     -5.361912      1.999704
  H      -2.976816     -4.949582      1.090571
  H      -2.680090     -6.545013      3.675640
  H      -3.358933     -7.140583      2.130391
  C      -0.687698     -2.901099      1.922095
  C      -2.115921     -2.700259      2.449261
  C      -3.015489     -2.001556      1.398212
  C      -2.737933     -0.502665      1.225881
  C      -3.781105      0.129100      0.341955
  C      -5.059091      0.404413      0.840504
  C      -6.045528      0.947553      0.026890
  C      -5.785563      1.239490     -1.319500
  C      -6.833325      1.819822     -2.185754
  C      -6.527789      2.842104     -3.095081
  C      -7.515087      3.388568     -3.909076
  C      -8.825428      2.920184     -3.833250
  C      -9.141752      1.903152     -2.934625
  C      -8.155917      1.359472     -2.116933
  C      -4.505780      0.964338     -1.818857
  C      -3.523169      0.415424     -1.000914
  C      -7.875897     -2.026715      2.273011
  C      -6.952851     -2.467950      3.420575
  C      -7.797643     -2.838106      4.675327
  C      -6.902267     -3.272589      5.836532
  C      -7.466625     -4.284517      6.786648
  C      -8.118075     -5.444410      6.349706
  C      -8.583651     -6.395147      7.248244
  C      -8.413345     -6.229846      8.630476
  C      -8.896740     -7.243275      9.586295
  C      -8.811390     -8.610531      9.286240
  C      -9.249867     -9.568443     10.194779
  C      -9.787954     -9.178796     11.420104
  C      -9.883566     -7.823115     11.728658
  C      -9.442106     -6.865760     10.822057
  C      -7.764132     -5.069268      9.072768
  C      -7.304959     -4.120280      8.168329
  C      -1.670548     -4.922147      6.668150
  C      -3.151536     -4.531731      6.843356
  C      -3.725599     -4.939564      8.228142
  C      -3.209007     -6.248545      8.856611
  C      -3.994284     -6.557265     10.105569
  C      -3.679785     -5.942504     11.321915
  C      -4.435342     -6.183776     12.464095
  C      -5.527356     -7.062084     12.429203
  C      -6.334537     -7.328964     13.638113
  C      -6.754674     -8.630711     13.944121
  C      -7.513449     -8.884066     15.082266
  C      -7.873789     -7.839816     15.932096
  C      -7.467353     -6.540151     15.635723
  C      -6.701961     -6.287451     14.501281
  C      -5.835950     -7.685384     11.213724
  C      -5.087152     -7.427712     10.071539
  H      -0.090899     -3.480051      2.637640
  H      -0.207195     -1.926539      1.788483
  H      -0.683044     -3.420919      0.956894
  H      -2.046695     -2.024235      3.317239
  H      -4.052962     -2.139856      1.734733
  H      -2.908459     -2.501971      0.424904
  H      -1.740902     -0.351458      0.792073
  H      -2.752556     -0.020759      2.216081
  H      -5.286205      0.184925      1.884828
  H      -7.027600      1.170264      0.442156
  H      -5.509262      3.224387     -3.148476
  H      -7.261659      4.186982     -4.605111
  H      -9.597313      3.346518     -4.471858
  H     -10.162769      1.528862     -2.873102
  H      -8.407226      0.553273     -1.428716
  H      -4.285055      1.165178     -2.866265
  H      -2.536623      0.203971     -1.414011
  H      -8.641486     -2.782116      2.060105
  H      -7.290069     -1.849654      1.362845
  H      -8.383952     -1.096519      2.548673
  H      -6.334272     -1.598456      3.694150
  H      -8.499276     -3.637135      4.404803
  H      -8.400068     -1.966503      4.961445
  H      -6.583777     -2.391022      6.408037
  H      -5.967453     -3.696642      5.364620
  H      -8.274251     -5.612985      5.284000
  H      -9.104180     -7.275554      6.873667
  H      -8.370087     -8.925907      8.341263
  H      -9.165352    -10.626072      9.948471
  H     -10.129139     -9.927892     12.132502
  H     -10.305161     -7.510115     12.682402
  H      -9.533054     -5.808916     11.067898
  H      -7.590161     -4.925397     10.137901
  H      -6.799923     -3.229631      8.543145
  H      -1.329793     -4.571289      5.685901
  H      -1.055572     -4.456845      7.446591
  H      -1.529706     -6.007137      6.717330
  H      -3.184994     -3.430554      6.812780
  H      -3.510416     -4.127121      8.935760
  H      -4.817780     -4.998440      8.132743
  H      -2.146017     -6.138285      9.107347
  H      -3.308745     -7.081159      8.149551
  H      -2.825282     -5.266897     11.375110
  H      -4.162790     -5.704821     13.403788
  H      -6.466850     -9.452184     13.289650
  H      -7.824756     -9.902962     15.308845
  H      -8.469572     -8.037989     16.821684
  H      -7.750194     -5.718192     16.292080
  H      -6.399188     -5.267321     14.268002
  H      -6.689394     -8.358053     11.159838
  H      -5.358711     -7.912641      9.133422
  N      -4.104969     -2.009883      4.899891
  N      -3.930551     -0.731144      5.442903
  H      -3.336808     -0.147534      4.830634
  H      -3.481464     -0.795978      6.368806
  H      -4.843351     -0.262820      5.555194
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.169987881991
  N      -2.745757     -3.921156      2.931556
  C      -2.556909     -5.117243      2.106775
  C      -3.246265     -6.285788      2.793636
  N      -4.588327     -5.844599      3.278624
  C      -5.564885     -5.757710      2.155373
  C      -6.640860     -4.732263      2.472055
  N      -6.010621     -3.537830      3.041521
  Mo     -4.336559     -3.869770      4.096516
  N      -3.958688     -4.955222      5.710243
  C      -4.284525     -6.378854      5.663681
  C      -5.083493     -6.687410      4.399731
  H      -4.895609     -6.690664      6.529723
  H      -3.364426     -6.995275      5.691833
  H      -6.137180     -6.422455      4.566753
  H      -5.029741     -7.760674      4.148794
  H      -7.177969     -4.508937      1.534198
  H      -7.391204     -5.167678      3.161258
  H      -5.011012     -5.417667      1.269707
  H      -6.002000     -6.745015      1.934808
  H      -1.490185     -5.374397      1.991782
  H      -2.956679     -4.972415      1.082697
  H      -2.655856     -6.564718      3.676770
  H      -3.333424     -7.163125      2.132233
  C      -0.675355     -2.903355      1.921482
  C      -2.104191     -2.692841      2.436613
  C      -3.002109     -1.996024      1.386949
  C      -2.730831     -0.494491      1.221744
  C      -3.775813      0.145088      0.341394
  C      -5.061351      0.407961      0.841184
  C      -6.053210      0.957190      0.030110
  C      -5.793166      1.268273     -1.317212
  C      -6.844972      1.854547     -2.179701
  C      -6.541815      2.888059     -3.084521
  C      -7.534177      3.441219     -3.896108
  C      -8.848406      2.968926     -3.822278
  C      -9.162981      1.940775     -2.928122
  C      -8.171465      1.390429     -2.113463
  C      -4.506079      1.004899     -1.817527
  C      -3.517553      0.450571     -1.001792
  C      -7.866232     -2.054779      2.246485
  C      -6.958913     -2.476851      3.409825
  C      -7.809150     -2.840635      4.661753
  C      -6.933944     -3.262649      5.844640
  C      -7.500671     -4.274927      6.798954
  C      -8.140876     -5.443268      6.354924
  C      -8.602444     -6.403455      7.253453
  C      -8.439149     -6.238497      8.641190
  C      -8.911824     -7.263806      9.595298
  C      -8.809984     -8.632569      9.286260
  C      -9.233507     -9.604760     10.194304
  C      -9.773064     -9.227177     11.428191
  C      -9.885833     -7.869896     11.745201
  C      -9.459101     -6.898731     10.838719
  C      -7.803647     -5.067094      9.089023
  C      -7.348562     -4.108242      8.184504
  C      -1.651634     -4.922957      6.661427
  C      -3.128437     -4.528056      6.841405
  C      -3.713116     -4.932141      8.221087
  C      -3.210580     -6.244268      8.859837
  C      -3.997925     -6.550630     10.111150
  C      -3.680996     -5.932845     11.330770
  C      -4.439445     -6.170081     12.477829
  C      -5.538672     -7.047150     12.447166
  C      -6.347122     -7.307952     13.660531
  C      -6.781207     -8.609688     13.969427
  C      -7.542140     -8.857031     15.113411
  C      -7.890370     -7.806229     15.968402
  C      -7.470270     -6.506144     15.669689
  C      -6.703599     -6.260144     14.528543
  C      -5.849711     -7.673722     11.228376
  C      -5.097352     -7.420857     10.081175
  H      -0.078197     -3.480924      2.643680
  H      -0.189023     -1.927847      1.783655
  H      -0.662623     -3.429903      0.955401
  H      -2.043075     -2.015711      3.305135
  H      -4.043758     -2.132084      1.715673
  H      -2.894498     -2.495821      0.409369
  H      -1.730093     -0.330281      0.793340
  H      -2.749349     -0.019577      2.220024
  H      -5.290616      0.173270      1.886133
  H      -7.040393      1.170095      0.447795
  H      -5.520814      3.273976     -3.135740
  H      -7.281562      4.248244     -4.587633
  H      -9.624059      3.400404     -4.458540
  H     -10.186139      1.562499     -2.868212
  H      -8.420904      0.575400     -1.429350
  H      -4.284095      1.220147     -2.865335
  H      -2.525825      0.248888     -1.416880
  H      -8.630154     -2.815762      2.027885
  H      -7.271128     -1.880080      1.337468
  H      -8.384374     -1.121223      2.507291
  H      -6.343696     -1.603419      3.679595
  H      -8.508890     -3.645956      4.390711
  H      -8.419529     -1.965578      4.930849
  H      -6.613047     -2.376619      6.411976
  H      -5.999314     -3.689245      5.391053
  H      -8.290562     -5.611561      5.284520
  H      -9.113488     -7.291798      6.874900
  H      -8.365769     -8.937075      8.335244
  H      -9.135148    -10.662901      9.941155
  H     -10.102119     -9.986614     12.140475
  H     -10.309176     -7.566003     12.704674
  H      -9.562496     -5.840964     11.091163
  H      -7.635206     -4.922820     10.158513
  H      -6.850442     -3.210568      8.562420
  H      -1.301854     -4.575634      5.677522
  H      -1.031016     -4.458974      7.441925
  H      -1.510495     -6.011942      6.712971
  H      -3.159614     -3.427009      6.806461
  H      -3.496737     -4.115269      8.927973
  H      -4.808635     -4.981043      8.122593
  H      -2.144062     -6.141836      9.112713
  H      -3.310068     -7.082788      8.154480
  H      -2.820773     -5.258339     11.383485
  H      -4.163059     -5.689081     13.419329
  H      -6.502466     -9.436551     13.312071
  H      -7.863051     -9.876258     15.341091
  H      -8.486806     -7.999422     16.862720
  H      -7.743400     -5.678645     16.328663
  H      -6.390474     -5.239767     14.293607
  H      -6.708256     -8.345626     11.175282
  H      -5.372629     -7.909101      9.141311
  N      -4.077662     -2.092017      4.836871
  N      -3.879664     -0.807126      5.357235
  H      -3.277735     -0.215804      4.742565
  H      -3.424804     -0.851278      6.289827
  H      -4.784534     -0.308685      5.476958
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.177039884985
  N      -2.739076     -3.909410      2.938218
  C      -2.543685     -5.111952      2.117976
  C      -3.227160     -6.280374      2.806359
  N      -4.577508     -5.840548      3.284043
  C      -5.552301     -5.761395      2.153292
  C      -6.634003     -4.748180      2.473976
  N      -6.010584     -3.547270      3.044857
  Mo     -4.326895     -3.835522      4.108853
  N      -3.959571     -4.946623      5.711117
  C      -4.286804     -6.372909      5.668354
  C      -5.082423     -6.682981      4.407255
  H      -4.895286     -6.680865      6.537327
  H      -3.364259     -6.984826      5.701836
  H      -6.137731     -6.416024      4.560918
  H      -5.029142     -7.755585      4.152909
  H      -7.172655     -4.522086      1.537943
  H      -7.383819     -5.185790      3.161691
  H      -4.993278     -5.423007      1.269908
  H      -5.975888     -6.755236      1.935062
  H      -1.474636     -5.360071      2.005612
  H      -2.940527     -4.970534      1.092683
  H      -2.645271     -6.560709      3.695092
  H      -3.314111     -7.160633      2.148827
  C      -0.665707     -2.897806      1.938335
  C      -2.096386     -2.675455      2.435315
  C      -2.986866     -1.988403      1.378522
  C      -2.719007     -0.486377      1.209800
  C      -3.762843      0.156067      0.330166
  C      -5.052959      0.407668      0.827006
  C      -6.046312      0.956775      0.016736
  C      -5.784676      1.278318     -1.329077
  C      -6.837093      1.864789     -2.190360
  C      -6.533605      2.895606     -3.099614
  C      -7.527243      3.449841     -3.910290
  C      -8.843778      2.982148     -3.830617
  C      -9.159000      1.956841     -2.931899
  C      -8.165799      1.404979     -2.118939
  C      -4.493442      1.025077     -1.826570
  C      -3.502788      0.472292     -1.010964
  C      -7.861662     -2.081404      2.217994
  C      -6.976036     -2.483846      3.401025
  C      -7.841432     -2.841879      4.641458
  C      -6.996297     -3.242069      5.854456
  C      -7.571129     -4.247464      6.813141
  C      -8.190412     -5.427755      6.368590
  C      -8.643886     -6.391124      7.269524
  C      -8.493826     -6.216086      8.658541
  C      -8.945997     -7.248991      9.615147
  C      -8.817716     -8.616576      9.306809
  C      -9.211627     -9.596857     10.220935
  C      -9.747120     -9.228272     11.460386
  C      -9.886800     -7.872361     11.776296
  C      -9.490217     -6.893200     10.863329
  C      -7.884405     -5.029772      9.105371
  C      -7.437472     -4.067467      8.198777
  C      -1.648386     -4.920873      6.656853
  C      -3.118998     -4.520554      6.845482
  C      -3.707997     -4.930392      8.219049
  C      -3.212295     -6.247064      8.853146
  C      -3.993004     -6.561698     10.106384
  C      -3.672124     -5.947653     11.328050
  C      -4.425997     -6.189559     12.477967
  C      -5.525917     -7.067534     12.449700
  C      -6.329975     -7.330569     13.665324
  C      -6.780222     -8.630084     13.964370
  C      -7.538845     -8.878959     15.110526
  C      -7.867297     -7.831968     15.979604
  C      -7.431025     -6.533861     15.691122
  C      -6.668253     -6.286493     14.546641
  C      -5.839916     -7.691549     11.229248
  C      -5.091422     -7.434746     10.079380
  H      -0.073170     -3.466526      2.672134
  H      -0.172926     -1.925681      1.789400
  H      -0.642719     -3.437024      0.978530
  H      -2.044995     -1.994217      3.301054
  H      -4.033175     -2.119826      1.695728
  H      -2.876933     -2.493389      0.402984
  H      -1.715861     -0.313604      0.788686
  H      -2.740911     -0.011467      2.209645
  H      -5.284815      0.164239      1.870189
  H      -7.036251      1.161823      0.433217
  H      -5.511256      3.278970     -3.154380
  H      -7.273797      4.255026     -4.604370
  H      -9.620412      3.414655     -4.465780
  H     -10.183283      1.580996     -2.867956
  H      -8.415206      0.591569     -1.431999
  H      -4.269709      1.248193     -2.872905
  H      -2.508199      0.278672     -1.424484
  H      -8.617835     -2.848152      1.989535
  H      -7.253058     -1.906850      1.317278
  H      -8.394041     -1.148948      2.459139
  H      -6.366300     -1.605549      3.669095
  H      -8.532838     -3.654408      4.367161
  H      -8.465546     -1.967379      4.883739
  H      -6.679929     -2.348159      6.414247
  H      -6.055838     -3.673856      5.431258
  H      -8.327889     -5.603526      5.297331
  H      -9.136653     -7.290922      6.892364
  H      -8.372882     -8.912574      8.352845
  H      -9.091282    -10.653420      9.968834
  H     -10.051785     -9.993564     12.178012
  H     -10.307237     -7.575357     12.739704
  H      -9.612577     -5.836867     11.115513
  H      -7.726416     -4.877445     10.175855
  H      -6.953748     -3.160473      8.574764
  H      -1.291581     -4.569854      5.676177
  H      -1.021787     -4.467995      7.440953
  H      -1.509458     -6.011489      6.701620
  H      -3.150196     -3.419850      6.813183
  H      -3.489483     -4.116830      8.930732
  H      -4.804926     -4.969266      8.122660
  H      -2.143193     -6.152098      9.102057
  H      -3.311642     -7.084132      8.144833
  H      -2.811105     -5.273147     11.380695
  H      -4.145083     -5.712015     13.420521
  H      -6.516510     -9.454406     13.296815
  H      -7.871323     -9.896803     15.329887
  H      -8.460634     -8.026442     16.876269
  H      -7.688977     -5.708709     16.359847
  H      -6.343275     -5.267488     14.319453
  H      -6.698435     -8.364321     11.176293
  H      -5.370903     -7.920710      9.138855
  N      -4.079738     -2.145048      4.805413
  N      -3.869490     -0.862613      5.303594
  H      -3.262209     -0.264790      4.690736
  H      -3.414853     -0.888878      6.239301
  H      -4.766379     -0.345713      5.425481
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.180067289943
  N      -2.744645     -3.905747      2.931669
  C      -2.536311     -5.106346      2.113934
  C      -3.214528     -6.280366      2.797251
  N      -4.569052     -5.851053      3.263014
  C      -5.532236     -5.773699      2.126455
  C      -6.628438     -4.782061      2.456846
  N      -6.022961     -3.580682      3.040106
  Mo     -4.331115     -3.831927      4.105469
  N      -3.965188     -4.969891      5.690325
  C      -4.297843     -6.392782      5.641859
  C      -5.085404     -6.695502      4.376026
  H      -4.908028     -6.700314      6.509353
  H      -3.376003     -7.005189      5.678194
  H      -6.140888     -6.425476      4.517767
  H      -5.033666     -7.766764      4.114920
  H      -7.168174     -4.548064      1.523487
  H      -7.374722     -5.236775      3.136899
  H      -4.970786     -5.420777      1.251052
  H      -5.937630     -6.772952      1.897322
  H      -1.464232     -5.343249      2.007781
  H      -2.927038     -4.966410      1.086406
  H      -2.640550     -6.562721      3.689687
  H      -3.294285     -7.159454      2.136998
  C      -0.657590     -2.892479      1.966226
  C      -2.095599     -2.670363      2.438367
  C      -2.970095     -1.983463      1.371079
  C      -2.699954     -0.480838      1.210379
  C      -3.743007      0.173935      0.340613
  C      -5.033475      0.412534      0.839427
  C      -6.027231      0.969782      0.037920
  C      -5.766415      1.311151     -1.302051
  C      -6.819088      1.907992     -2.153897
  C      -6.510779      2.926977     -3.073007
  C      -7.504644      3.491894     -3.873613
  C      -8.826585      3.047954     -3.773070
  C      -9.146768      2.034839     -2.864321
  C      -8.153145      1.471458     -2.062237
  C      -4.475054      1.069887     -1.801826
  C      -3.483315      0.510933     -0.994231
  C      -7.867268     -2.119826      2.191502
  C      -7.001763     -2.525090      3.387567
  C      -7.886006     -2.900997      4.607779
  C      -7.064556     -3.280751      5.844133
  C      -7.637807     -4.289599      6.799569
  C      -8.231873     -5.480252      6.351343
  C      -8.656923     -6.458381      7.248287
  C      -8.500490     -6.289579      8.636303
  C      -8.910738     -7.342752      9.588876
  C      -8.776349     -8.702949      9.255919
  C      -9.121259     -9.700719     10.168958
  C      -9.612915     -9.357899     11.432248
  C      -9.760583     -8.010102     11.772269
  C      -9.413167     -7.013316     10.860335
  C      -7.919196     -5.091758      9.086472
  C      -7.503552     -4.113124      8.184394
  C      -1.655522     -4.993721      6.633905
  C      -3.114310     -4.558561      6.823808
  C      -3.715947     -4.951133      8.196561
  C      -3.272358     -6.285470      8.828570
  C      -4.045026     -6.559406     10.095133
  C      -3.677560     -5.953176     11.306218
  C      -4.420217     -6.155491     12.469123
  C      -5.557998     -6.982384     12.464874
  C      -6.349252     -7.204170     13.695596
  C      -6.885393     -8.470663     13.988859
  C      -7.628730     -8.681246     15.150877
  C      -7.853391     -7.628682     16.043819
  C      -7.331659     -6.362582     15.761280
  C      -6.586261     -6.153208     14.599619
  C      -5.920601     -7.596831     11.254443
  C      -5.180473     -7.382131     10.092169
  H      -0.073512     -3.449197      2.714304
  H      -0.165123     -1.921718      1.811349
  H      -0.617721     -3.441501      1.013716
  H      -2.058756     -1.992386      3.307180
  H      -4.021808     -2.113833      1.670743
  H      -2.851254     -2.486006      0.396221
  H      -1.696361     -0.303737      0.793890
  H      -2.718687     -0.013267      2.213379
  H      -5.264430      0.154940      1.878329
  H      -7.016566      1.166939      0.457076
  H      -5.484237      3.293729     -3.142503
  H      -7.247221      4.288481     -4.574739
  H      -9.603625      3.489300     -4.400079
  H     -10.175183      1.676121     -2.785265
  H      -8.406580      0.666368     -1.368500
  H      -4.251803      1.308328     -2.843950
  H      -2.488725      0.326816     -1.409569
  H      -8.609669     -2.891023      1.939001
  H      -7.244114     -1.926500      1.305959
  H      -8.417126     -1.197492      2.430306
  H      -6.399678     -1.645848      3.670503
  H      -8.555842     -3.725794      4.319497
  H      -8.535698     -2.040521      4.831753
  H      -6.761795     -2.380009      6.400684
  H      -6.113550     -3.707899      5.447515
  H      -8.371691     -5.652039      5.280789
  H      -9.131079     -7.366161      6.868993
  H      -8.363518     -8.979232      8.283150
  H      -8.995258    -10.750898      9.897373
  H      -9.878136    -10.136950     12.149394
  H     -10.150200     -7.732993     12.753418
  H      -9.541475     -5.963550     11.132126
  H      -7.757580     -4.942482     10.155963
  H      -7.034961     -3.200123      8.562416
  H      -1.284865     -4.643218      5.659108
  H      -1.019203     -4.566868      7.423981
  H      -1.543323     -6.086852      6.669718
  H      -3.124668     -3.457689      6.789135
  H      -3.464783     -4.148952      8.909873
  H      -4.814033     -4.941984      8.106265
  H      -2.196399     -6.240581      9.059313
  H      -3.416393     -7.120169      8.126223
  H      -2.785450     -5.320826     11.341258
  H      -4.099920     -5.689439     13.403785
  H      -6.700481     -9.301052     13.304094
  H      -8.027499     -9.675026     15.365673
  H      -8.433020     -7.793817     16.954146
  H      -7.509416     -5.532161     16.447937
  H      -6.194236     -5.157924     14.377656
  H      -6.809502     -8.228734     11.219179
  H      -5.497491     -7.859720      9.160374
  N      -4.113693     -2.150269      4.818109
  N      -3.911973     -0.871989      5.312890
  H      -3.303053     -0.265844      4.708328
  H      -3.465479     -0.893153      6.250691
  H      -4.809022     -0.358114      5.430496
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.185966141378
  N      -2.739724     -3.887539      2.943547
  C      -2.523954     -5.095485      2.141667
  C      -3.202849     -6.265220      2.830874
  N      -4.557846     -5.838600      3.280397
  C      -5.510423     -5.776186      2.140428
  C      -6.617338     -4.796193      2.467192
  N      -6.027377     -3.588571      3.046639
  Mo     -4.325701     -3.780831      4.120208
  N      -3.973232     -4.937360      5.698988
  C      -4.303126     -6.359399      5.658910
  C      -5.081482     -6.671979      4.391496
  H      -4.916278     -6.659112      6.527875
  H      -3.379391     -6.967534      5.707691
  H      -6.137326     -6.400464      4.517741
  H      -5.028827     -7.744719      4.135365
  H      -7.157369     -4.562827      1.534014
  H      -7.362327     -5.255853      3.144645
  H      -4.947342     -5.423915      1.267286
  H      -5.900396     -6.783225      1.915329
  H      -1.449827     -5.325816      2.044467
  H      -2.907425     -4.965362      1.110525
  H      -2.638633     -6.543639      3.729248
  H      -3.278399     -7.149645      2.176622
  C      -0.638493     -2.893293      1.985876
  C      -2.080944     -2.662190      2.436031
  C      -2.944164     -1.993709      1.351832
  C      -2.674574     -0.492724      1.176029
  C      -3.717505      0.159616      0.307137
  C      -5.007151      0.390957      0.805173
  C      -6.001472      0.943975      0.006381
  C      -5.742982      1.287411     -1.331513
  C      -6.796820      1.881486     -2.180846
  C      -6.488732      2.885000     -3.114034
  C      -7.483159      3.447880     -3.910930
  C      -8.805984      3.018329     -3.792473
  C      -9.126279      2.020944     -2.869932
  C      -8.132120      1.458950     -2.072060
  C      -4.452436      1.052461     -1.830577
  C      -3.459658      0.498815     -1.025135
  C      -7.858607     -2.146852      2.139582
  C      -7.021884     -2.534293      3.361764
  C      -7.937178     -2.897575      4.560160
  C      -7.160144     -3.239165      5.837113
  C      -7.752158     -4.224786      6.803074
  C      -8.315245     -5.434645      6.371622
  C      -8.734044     -6.398823      7.282480
  C      -8.606006     -6.194579      8.667454
  C      -8.996649     -7.238125      9.636385
  C      -8.818157     -8.598970      9.333790
  C      -9.131008     -9.586276     10.266756
  C      -9.632982     -9.232572     11.520553
  C      -9.824593     -7.884466     11.830804
  C      -9.510892     -6.898172     10.898425
  C      -8.062613     -4.974191      9.099739
  C      -7.650177     -4.010648      8.184130
  C      -1.666179     -4.949603      6.646012
  C      -3.125171     -4.524445      6.837055
  C      -3.722975     -4.934191      8.205524
  C      -3.252549     -6.264799      8.821977
  C      -4.008949     -6.577270     10.087529
  C      -3.658595     -5.972229     11.302083
  C      -4.388928     -6.212200     12.463027
  C      -5.495647     -7.078791     12.453896
  C      -6.278378     -7.339401     13.680613
  C      -6.794147     -8.618586     13.945972
  C      -7.536604     -8.864760     15.098874
  C      -7.780195     -7.836600     16.011931
  C      -7.277294     -6.558822     15.758897
  C      -6.533942     -6.313268     14.605611
  C      -5.837529     -7.694661     11.240663
  C      -5.111744     -7.440437     10.080192
  H      -0.062502     -3.430750      2.751800
  H      -0.143276     -1.928400      1.811288
  H      -0.587424     -3.462206      1.047445
  H      -2.053749     -1.973376      3.296469
  H      -3.999885     -2.119286      1.640284
  H      -2.822160     -2.508226      0.385152
  H      -1.670837     -0.314688      0.763648
  H      -2.691470     -0.017685      2.174763
  H      -5.236383      0.132650      1.842323
  H      -6.989212      1.137607      0.426156
  H      -5.461739      3.242751     -3.196704
  H      -7.225386      4.233090     -4.622391
  H      -9.583766      3.458579     -4.416538
  H     -10.155470      1.672227     -2.777638
  H      -8.386274      0.664778     -1.368705
  H      -4.230474      1.291692     -2.871040
  H      -2.465942      0.319545     -1.440106
  H      -8.589115     -2.923040      1.875392
  H      -7.215393     -1.956332      1.269726
  H      -8.423248     -1.227753      2.351953
  H      -6.427700     -1.649767      3.644663
  H      -8.592212     -3.731589      4.268391
  H      -8.605654     -2.040609      4.741557
  H      -6.871364     -2.322371      6.375072
  H      -6.197584     -3.681530      5.493514
  H      -8.431918     -5.633084      5.304188
  H      -9.181648     -7.324010      6.916447
  H      -8.390546     -8.882216      8.370875
  H      -8.968704    -10.636702     10.019256
  H      -9.870116    -10.003585     12.254451
  H     -10.219176     -7.598964     12.806051
  H      -9.671667     -5.848610     11.148179
  H      -7.923206     -4.796297     10.166790
  H      -7.205050     -3.081742      8.548062
  H      -1.290946     -4.585779      5.679483
  H      -1.034171     -4.533051      7.443359
  H      -1.547026     -6.040774      6.670314
  H      -3.149110     -3.423871      6.808216
  H      -3.483746     -4.136584      8.927332
  H      -4.821322     -4.934844      8.119447
  H      -2.176592     -6.201532      9.045252
  H      -3.375911     -7.094735      8.112060
  H      -2.789003     -5.311399     11.341501
  H      -4.081172     -5.746219     13.400034
  H      -6.595982     -9.430496     13.245340
  H      -7.919407     -9.868130     15.291047
  H      -8.358969     -8.029934     16.915764
  H      -7.470129     -5.746619     16.461152
  H      -6.160301     -5.307817     14.405413
  H      -6.701102     -8.358341     11.200748
  H      -5.414375     -7.919678      9.146477
  N      -4.145980     -2.087929      4.839990
  N      -3.939259     -0.808857      5.305287
  H      -3.328468     -0.208248      4.696511
  H      -3.498573     -0.811235      6.242408
  H      -4.830458     -0.290739      5.414325
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.187606246792
  N      -2.723615     -3.930799      2.901415
  C      -2.488504     -5.138796      2.105870
  C      -3.159041     -6.314514      2.795229
  N      -4.520230     -5.902480      3.234968
  C      -5.466334     -5.846384      2.090447
  C      -6.589057     -4.886065      2.422005
  N      -6.017478     -3.676492      3.013692
  Mo     -4.305471     -3.829675      4.081253
  N      -3.953182     -4.992270      5.653583
  C      -4.283524     -6.413218      5.619196
  C      -5.048702     -6.732734      4.345370
  H      -4.902985     -6.705279      6.485285
  H      -3.360135     -7.021076      5.680568
  H      -6.106645     -6.463825      4.462779
  H      -4.992607     -7.806360      4.093776
  H      -7.130612     -4.649260      1.490787
  H      -7.329131     -5.363188      3.093186
  H      -4.906073     -5.478007      1.221978
  H      -5.839294     -6.858363      1.855474
  H      -1.410637     -5.355834      2.017433
  H      -2.866364     -5.016650      1.071404
  H      -2.595854     -6.586943      3.696153
  H      -3.221172     -7.200594      2.140996
  C      -0.610900     -2.915016      1.983517
  C      -2.061449     -2.698936      2.414090
  C      -2.913448     -2.020220      1.328698
  C      -2.648410     -0.515000      1.184804
  C      -3.703933      0.161092      0.349061
  C      -4.990196      0.364760      0.870109
  C      -5.995357      0.945610      0.103843
  C      -5.751573      1.347447     -1.223477
  C      -6.816054      1.975203     -2.036695
  C      -6.514582      2.997303     -2.952047
  C      -7.519150      3.594189     -3.712656
  C      -8.846471      3.181181     -3.575555
  C      -9.160597      2.165382     -2.671211
  C      -8.156124      1.569120     -1.909747
  C      -4.463844      1.140738     -1.745118
  C      -3.460505      0.557650     -0.972720
  C      -7.832854     -2.224061      2.082609
  C      -7.023141     -2.628463      3.318701
  C      -7.963876     -3.018249      4.487460
  C      -7.208725     -3.336261      5.784117
  C      -7.798715     -4.324856      6.749196
  C      -8.333673     -5.549191      6.317806
  C      -8.727915     -6.524657      7.229041
  C      -8.600228     -6.319269      8.614350
  C      -8.958583     -7.374773      9.585229
  C      -8.768636     -8.732378      9.273319
  C      -9.045706     -9.728907     10.209132
  C      -9.521605     -9.388791     11.476787
  C      -9.726128     -8.044689     11.796687
  C      -9.450103     -7.049223     10.860548
  C      -8.085853     -5.083958      9.045751
  C      -7.699766     -4.108462      8.130336
  C      -1.652258     -5.024417      6.616229
  C      -3.105003     -4.573763      6.790759
  C      -3.721692     -4.943542      8.162552
  C      -3.308371     -6.280670      8.803286
  C      -4.066939     -6.526093     10.081091
  C      -3.673088     -5.915074     11.279866
  C      -4.399636     -6.095985     12.453233
  C      -5.550159     -6.902933     12.472506
  C      -6.329279     -7.099990     13.713154
  C      -6.948737     -8.335269     13.984118
  C      -7.688700     -8.521699     15.149397
  C      -7.825279     -7.476770     16.071074
  C      -7.217116     -6.242198     15.814227
  C      -6.477513     -6.056404     14.647787
  C      -5.938767     -7.520882     11.273471
  C      -5.212776     -7.330009     10.101437
  H      -0.037980     -3.442298      2.759435
  H      -0.124496     -1.945642      1.810123
  H      -0.541665     -3.487223      1.047522
  H      -2.050798     -2.020034      3.283313
  H      -3.972593     -2.156053      1.601103
  H      -2.778867     -2.518084      0.354706
  H      -1.649756     -0.323416      0.765329
  H      -2.651711     -0.065900      2.196307
  H      -5.206705      0.065781      1.901081
  H      -6.979370      1.118581      0.543278
  H      -5.484262      3.344328     -3.047863
  H      -7.265584      4.393658     -4.409942
  H      -9.632446      3.648517     -4.170924
  H     -10.193436      1.829010     -2.564610
  H      -8.406801      0.760065     -1.221984
  H      -4.252280      1.424753     -2.778517
  H      -2.468953      0.402663     -1.405087
  H      -8.552524     -3.000408      1.784662
  H      -7.168623     -2.011811      1.231732
  H      -8.411177     -1.314541      2.298786
  H      -6.437844     -1.748368      3.630288
  H      -8.588921     -3.870365      4.175139
  H      -8.664551     -2.181498      4.652395
  H      -6.943496     -2.409420      6.317894
  H      -6.234019     -3.772109      5.472113
  H      -8.445371     -5.750657      5.249919
  H      -9.154254     -7.460860      6.862173
  H      -8.361274     -9.006280      8.299314
  H      -8.874727    -10.775873      9.952905
  H      -9.727513    -10.167034     12.213954
  H     -10.099536     -7.769491     12.783564
  H      -9.623257     -6.003209     11.118318
  H      -7.949106     -4.901555     10.112698
  H      -7.277160     -3.167588      8.494420
  H      -1.259326     -4.668395      5.653338
  H      -1.020800     -4.618609      7.419690
  H      -1.551925     -6.117637      6.644053
  H      -3.112434     -3.473769      6.742740
  H      -3.454428     -4.144855      8.873550
  H      -4.819910     -4.901135      8.074066
  H      -2.227372     -6.264811      9.014962
  H      -3.476847     -7.119688      8.113080
  H      -2.769838     -5.300266     11.297940
  H      -4.054697     -5.630688     13.378341
  H      -6.834482     -9.162066     13.277708
  H      -8.153806     -9.492260     15.344166
  H      -8.401749     -7.623640     16.984858
  H      -7.324902     -5.416482     16.523595
  H      -6.023128     -5.082635     14.444844
  H      -6.837334     -8.136786     11.253192
  H      -5.550856     -7.810885      9.179961
  N      -4.178010     -2.141332      4.822774
  N      -3.968201     -0.851793      5.263969
  H      -3.350454     -0.262807      4.649150
  H      -3.532276     -0.837031      6.205277
  H      -4.858581     -0.326354      5.360225
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.189141433543
  N      -2.686002     -3.980362      2.847386
  C      -2.450225     -5.192683      2.064417
  C      -3.113444     -6.363733      2.769807
  N      -4.471223     -5.954517      3.209367
  C      -5.420436     -5.899041      2.071159
  C      -6.545032     -4.947901      2.415606
  N      -5.975171     -3.742226      3.008507
  Mo     -4.246385     -3.863600      4.048566
  N      -3.894589     -5.023326      5.616378
  C      -4.231997     -6.439997      5.598782
  C      -4.999873     -6.768036      4.329416
  H      -4.852829     -6.713766      6.468725
  H      -3.312967     -7.053081      5.669157
  H      -6.055998     -6.491981      4.449598
  H      -4.952998     -7.844966      4.090120
  H      -7.096800     -4.705445      1.492045
  H      -7.276067     -5.433570      3.090188
  H      -4.870174     -5.521683      1.199970
  H      -5.788255     -6.911652      1.833802
  H      -1.372344     -5.405180      1.973664
  H      -2.833511     -5.081929      1.030718
  H      -2.543162     -6.628637      3.668587
  H      -3.174268     -7.254911      2.121677
  C      -0.572542     -2.959255      1.936467
  C      -2.022137     -2.748084      2.366645
  C      -2.874752     -2.061202      1.288074
  C      -2.603302     -0.556400      1.151263
  C      -3.683687      0.140811      0.365638
  C      -4.948541      0.339962      0.936668
  C      -5.979625      0.940265      0.219788
  C      -5.785220      1.366560     -1.107421
  C      -6.878167      2.012710     -1.868620
  C      -6.603659      3.028173     -2.801870
  C      -7.634435      3.642291     -3.513658
  C      -8.962782      3.254534     -3.308945
  C      -9.250908      2.245925     -2.386302
  C      -8.219881      1.632046     -1.674252
  C      -4.517889      1.165790     -1.678407
  C      -3.487947      0.564077     -0.954816
  C      -7.758084     -2.258606      2.060010
  C      -6.975867     -2.688759      3.304781
  C      -7.939483     -3.094270      4.445302
  C      -7.211128     -3.400870      5.754804
  C      -7.812131     -4.386020      6.719129
  C      -8.330642     -5.616326      6.287739
  C      -8.719567     -6.593663      7.199290
  C      -8.605760     -6.383671      8.586336
  C      -8.968456     -7.432221      9.560381
  C      -8.778563     -8.791398      9.259169
  C      -9.066578     -9.777570     10.194270
  C      -9.553296     -9.426471     11.452357
  C      -9.757649     -8.081478     11.763015
  C      -9.470303     -7.096840     10.827738
  C      -8.104319     -5.144178      9.016892
  C      -7.720943     -4.168150      8.101031
  C      -1.601908     -5.039553      6.601341
  C      -3.054944     -4.585368      6.751733
  C      -3.693371     -4.924039      8.121996
  C      -3.302195     -6.246344      8.799883
  C      -4.084589     -6.457217     10.068394
  C      -3.721431     -5.806110     11.253852
  C      -4.468398     -5.959387     12.417523
  C      -5.606258     -6.781689     12.443418
  C      -6.399869     -6.955584     13.678087
  C      -7.004162     -8.179883     13.983083
  C      -7.753195     -8.344704     15.145574
  C      -7.918031     -7.289103     16.028841
  C      -7.325853     -6.065492     15.738404
  C      -6.573791     -5.901238     14.577328
  C      -5.965314     -7.438112     11.256220
  C      -5.222103     -7.270928     10.091845
  H       0.003863     -3.475706      2.716835
  H      -0.092158     -1.988116      1.752336
  H      -0.501697     -3.539396      1.005866
  H      -2.012685     -2.073748      3.239221
  H      -3.931971     -2.193933      1.565441
  H      -2.750397     -2.554735      0.310378
  H      -1.618612     -0.366875      0.701302
  H      -2.565905     -0.120241      2.167825
  H      -5.125756      0.024071      1.969463
  H      -6.945087      1.109419      0.699641
  H      -5.572368      3.357818     -2.949944
  H      -7.400145      4.435901     -4.225648
  H      -9.769432      3.735483     -3.865848
  H     -10.284568      1.928526     -2.227266
  H      -8.452703      0.827099     -0.974072
  H      -4.343880      1.466902     -2.712910
  H      -2.513975      0.413703     -1.426169
  H      -8.475642     -3.025799      1.735448
  H      -7.077227     -2.035050      1.225566
  H      -8.337164     -1.351540      2.280204
  H      -6.389092     -1.820776      3.640758
  H      -8.545146     -3.954235      4.117265
  H      -8.657646     -2.271966      4.595340
  H      -6.957578     -2.468028      6.282433
  H      -6.234961     -3.842123      5.478401
  H      -8.434082     -5.819819      5.218937
  H      -9.134808     -7.532239      6.829553
  H      -8.367761     -9.076029      8.291276
  H      -8.897616    -10.825068      9.943764
  H      -9.767452    -10.196311     12.188460
  H     -10.138829     -7.797071     12.742760
  H      -9.648604     -6.050389     11.077417
  H      -7.978622     -4.955231     10.084729
  H      -7.308769     -3.223767      8.465521
  H      -1.192585     -4.688814      5.642858
  H      -0.981648     -4.632741      7.412510
  H      -1.504096     -6.133011      6.636171
  H      -3.063386     -3.486743      6.682200
  H      -3.431390     -4.113353      8.820355
  H      -4.788184     -4.873573      8.017181
  H      -2.226883     -6.233969      9.026786
  H      -3.464399     -7.100140      8.127582
  H      -2.825760     -5.182476     11.269722
  H      -4.144063     -5.465399     13.333121
  H      -6.867610     -9.016473     13.309772
  H      -8.203580     -9.307735     15.366940
  H      -8.503157     -7.419258     16.939495
  H      -7.455207     -5.231026     16.416731
  H      -6.133832     -4.935068     14.349111
  H      -6.856692     -8.063439     11.235250
  H      -5.537577     -7.781965      9.179996
  N      -4.159721     -2.184007      4.812972
  N      -3.907518     -0.875720      5.195923
  H      -3.284977     -0.324112      4.550003
  H      -3.457987     -0.834038      6.131634
  H      -4.786343     -0.324885      5.289775
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.192317396176
  N      -2.647663     -3.997243      2.818593
  C      -2.424593     -5.211532      2.045365
  C      -3.089899     -6.371534      2.767903
  N      -4.438049     -5.953522      3.215349
  C      -5.395992     -5.880513      2.089510
  C      -6.503716     -4.918126      2.449069
  N      -5.916527     -3.728549      3.047564
  Mo     -4.177650     -3.864564      4.042957
  N      -3.834300     -5.005190      5.613612
  C      -4.184498     -6.415375      5.610149
  C      -4.964401     -6.745446      4.349185
  H      -4.808790     -6.669057      6.482651
  H      -3.275011     -7.041391      5.684265
  H      -6.015503     -6.456106      4.486565
  H      -4.935969     -7.826553      4.126366
  H      -7.063522     -4.663178      1.533743
  H      -7.230419     -5.403421      3.127920
  H      -4.855935     -5.498136      1.213118
  H      -5.780844     -6.883131      1.846990
  H      -1.350161     -5.432926      1.947220
  H      -2.817529     -5.108047      1.014728
  H      -2.506018     -6.630895      3.660941
  H      -3.154870     -7.265939      2.124619
  C      -0.540523     -2.975072      1.898861
  C      -1.984622     -2.765731      2.345520
  C      -2.844494     -2.066876      1.276686
  C      -2.558571     -0.565670      1.124447
  C      -3.661516      0.134514      0.373052
  C      -4.900300      0.354183      0.991625
  C      -5.962782      0.942359      0.308116
  C      -5.827896      1.336838     -1.032342
  C      -6.959234      1.952487     -1.763451
  C      -6.736562      2.943004     -2.741446
  C      -7.802989      3.521777     -3.431081
  C      -9.117196      3.123187     -3.159896
  C      -9.354638      2.139836     -2.191799
  C      -8.287833      1.562067     -1.501882
  C      -4.582711      1.124543     -1.648135
  C      -3.520814      0.534936     -0.957471
  C      -7.663188     -2.203606      2.103801
  C      -6.899179     -2.666163      3.347027
  C      -7.878786     -3.085101      4.462896
  C      -7.169041     -3.413449      5.762491
  C      -7.797493     -4.400204      6.712555
  C      -8.326512     -5.617415      6.267850
  C      -8.739965     -6.596182      7.168762
  C      -8.645126     -6.400382      8.560181
  C      -9.033544     -7.447743      9.525213
  C      -8.844232     -8.807558      9.225330
  C      -9.151886     -9.793294     10.153986
  C      -9.659750     -9.441510     11.406185
  C      -9.865439     -8.095736     11.716159
  C      -9.558447     -7.112424     10.786794
  C      -8.131415     -5.174690      9.003797
  C      -7.720675     -4.198599      8.098250
  C      -1.541110     -5.012448      6.597156
  C      -2.994996     -4.553055      6.740077
  C      -3.636906     -4.882009      8.111407
  C      -3.270522     -6.216937      8.782582
  C      -4.071580     -6.425905     10.042113
  C      -3.701125     -5.809906     11.246884
  C      -4.465355     -5.965834     12.401826
  C      -5.633380     -6.748521     12.398636
  C      -6.447206     -6.914971     13.624003
  C      -7.137590     -8.112066     13.881897
  C      -7.909881     -8.266544     15.033717
  C      -8.009221     -7.227734     15.956866
  C      -7.327641     -6.032523     15.716455
  C      -6.556571     -5.878493     14.563873
  C      -6.001114     -7.368236     11.189983
  C      -5.236098     -7.203917     10.036236
  H       0.043092     -3.492158      2.673664
  H      -0.064877     -2.001015      1.710608
  H      -0.480996     -3.554988      0.967419
  H      -1.964505     -2.093421      3.219835
  H      -3.896578     -2.189727      1.573619
  H      -2.738610     -2.565711      0.298099
  H      -1.588795     -0.395254      0.636071
  H      -2.478832     -0.123063      2.136158
  H      -5.030972      0.059790      2.035288
  H      -6.907749      1.120524      0.824881
  H      -5.716945      3.281181     -2.944669
  H      -7.607041      4.294369     -4.179870
  H      -9.951447      3.575074     -3.699894
  H     -10.376665      1.814031     -1.980473
  H      -8.484298      0.774240     -0.768613
  H      -4.453395      1.398464     -2.693163
  H      -2.568923      0.369156     -1.466800
  H      -8.386840     -2.957021      1.763206
  H      -6.975090     -1.978748      1.278204
  H      -8.230503     -1.292732      2.335851
  H      -6.307905     -1.815388      3.708824
  H      -8.481354     -3.937447      4.116888
  H      -8.592772     -2.269607      4.619550
  H      -6.919180     -2.487003      6.297255
  H      -6.201055     -3.865467      5.509136
  H      -8.416880     -5.809832      5.195374
  H      -9.157912     -7.524143      6.783323
  H      -8.418946     -9.096351      8.262364
  H      -8.982328    -10.840955      9.902373
  H      -9.887284    -10.211049     12.137822
  H     -10.257355     -7.809656     12.693359
  H      -9.738232     -6.066559     11.037946
  H      -8.016329     -4.995505     10.074400
  H      -7.301861     -3.265008      8.474805
  H      -1.130224     -4.664727      5.637524
  H      -0.922875     -4.601559      7.409900
  H      -1.445758     -6.108068      6.635405
  H      -3.000264     -3.454849      6.660642
  H      -3.363936     -4.075064      8.812255
  H      -4.731142     -4.818828      7.999698
  H      -2.195530     -6.227731      9.017549
  H      -3.448774     -7.061195      8.100016
  H      -2.785970     -5.212545     11.285258
  H      -4.133644     -5.499711     13.332116
  H      -7.056402     -8.937693     13.177810
  H      -8.431326     -9.208024     15.214375
  H      -8.611580     -7.349698     16.859532
  H      -7.401683     -5.211279     16.427549
  H      -6.048212     -4.931100     14.376870
  H      -6.913885     -7.964387     11.141176
  H      -5.557416     -7.686797      9.108575
  N      -4.119619     -2.204364      4.853113
  N      -3.762050     -0.872149      5.129128
  H      -3.133042     -0.409259      4.421795
  H      -3.280362     -0.802163      6.047464
  H      -4.609908     -0.267160      5.223270
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.195256215123
  N      -2.663794     -4.022684      2.801222
  C      -2.427725     -5.250925      2.057210
  C      -3.090109     -6.396927      2.805955
  N      -4.440509     -5.975450      3.237923
  C      -5.391206     -5.920776      2.106534
  C      -6.501175     -4.954306      2.445613
  N      -5.923261     -3.757413      3.040412
  Mo     -4.184731     -3.870154      4.025440
  N      -3.860241     -4.962531      5.623817
  C      -4.197662     -6.375302      5.645742
  C      -4.968538     -6.738916      4.387616
  H      -4.833224     -6.612133      6.515028
  H      -3.286280     -6.996916      5.743696
  H      -6.022176     -6.451014      4.520413
  H      -4.936412     -7.825881      4.195526
  H      -7.056249     -4.713305      1.524033
  H      -7.230162     -5.435455      3.124765
  H      -4.848856     -5.546050      1.227785
  H      -5.776727     -6.926546      1.870461
  H      -1.350778     -5.471646      1.971048
  H      -2.816043     -5.176503      1.021309
  H      -2.503955     -6.628826      3.706549
  H      -3.140775     -7.306760      2.181924
  C      -0.547302     -3.015484      1.888395
  C      -1.995919     -2.796915      2.327327
  C      -2.844313     -2.089799      1.248687
  C      -2.543434     -0.590178      1.101046
  C      -3.641115      0.123075      0.354727
  C      -4.881896      0.337487      0.976873
  C      -5.939934      0.942454      0.302382
  C      -5.798979      1.363807     -1.031570
  C      -6.923993      1.999400     -1.753537
  C      -6.697941      3.013728     -2.704908
  C      -7.759555      3.610922     -3.385915
  C      -9.072542      3.206614     -3.133531
  C      -9.313282      2.199372     -2.192053
  C      -8.251454      1.604166     -1.510011
  C      -4.552246      1.156707     -1.650277
  C      -3.495507      0.546398     -0.970092
  C      -7.662946     -2.255932      2.038820
  C      -6.924030     -2.701508      3.309099
  C      -7.926172     -3.125547      4.403593
  C      -7.238574     -3.426738      5.724815
  C      -7.879755     -4.400654      6.683333
  C      -8.390701     -5.634924      6.255326
  C      -8.801145     -6.605875      7.169649
  C      -8.724127     -6.383557      8.558846
  C      -9.089983     -7.428952      9.542512
  C      -8.851001     -8.792255      9.273926
  C      -9.112713     -9.778927     10.234629
  C      -9.625397     -9.423705     11.487876
  C      -9.884825     -8.073908     11.765044
  C      -9.625323     -7.090139     10.802404
  C      -8.232245     -5.137837      8.985664
  C      -7.820061     -4.172418      8.066844
  C      -1.579217     -4.905637      6.626678
  C      -3.043728     -4.473647      6.750181
  C      -3.679997     -4.802739      8.124852
  C      -3.270366     -6.125982      8.798023
  C      -4.061271     -6.368683     10.061225
  C      -3.705684     -5.754921     11.272901
  C      -4.460424     -5.951356     12.431023
  C      -5.605384     -6.770726     12.423858
  C      -6.409291     -6.977984     13.651639
  C      -7.076046     -8.191409     13.885357
  C      -7.843069     -8.383126     15.037327
  C      -7.957612     -7.366411     15.988530
  C      -7.297187     -6.156140     15.773846
  C      -6.535119     -5.964077     14.618669
  C      -5.957094     -7.388782     11.208516
  C      -5.200830     -7.186527     10.052343
  H       0.030426     -3.531308      2.670535
  H      -0.069061     -2.043474      1.696462
  H      -0.486396     -3.602493      0.959629
  H      -1.974427     -2.118372      3.198964
  H      -3.900823     -2.206232      1.541044
  H      -2.732552     -2.589987      0.270609
  H      -1.571105     -0.429275      0.609148
  H      -2.456829     -0.151758      2.115106
  H      -5.017424      0.021004      2.016525
  H      -6.885283      1.113296      0.822952
  H      -5.679963      3.357105     -2.894149
  H      -7.560227      4.401553     -4.113314
  H      -9.902946      3.672341     -3.666827
  H     -10.333905      1.869279     -1.994842
  H      -8.452891      0.798776     -0.798664
  H      -4.416180      1.452914     -2.691523
  H      -2.542135      0.388605     -1.482692
  H      -8.367028     -3.021968      1.681441
  H      -6.955629     -2.028232      1.229895
  H      -8.249999     -1.347894      2.253851
  H      -6.356176     -1.840676      3.685218
  H      -8.503448     -3.993568      4.050740
  H      -8.661401     -2.317628      4.533340
  H      -7.014182     -2.484877      6.248172
  H      -6.259555     -3.884657      5.511337
  H      -8.461775     -5.850607      5.184614
  H      -9.193252     -7.553372      6.792242
  H      -8.415667     -9.085352      8.314192
  H      -8.900090    -10.829246     10.007375
  H      -9.813233    -10.194183     12.246752
  H     -10.276785     -7.783152     12.743537
  H      -9.840888     -6.042904     11.033041
  H      -8.123346     -4.940707     10.053874
  H      -7.403905     -3.230881      8.431302
  H      -1.168207     -4.561278      5.665914
  H      -0.978869     -4.470696      7.440054
  H      -1.462493     -5.998763      6.678001
  H      -3.069965     -3.377640      6.654816
  H      -3.427175     -3.983704      8.819103
  H      -4.775833     -4.771551      8.010829
  H      -2.194599     -6.103852      9.029921
  H      -3.427025     -6.973713      8.114544
  H      -2.809361     -5.127991     11.314860
  H      -4.138818     -5.485525     13.365971
  H      -6.985378     -9.001062     13.159036
  H      -8.349029     -9.335967     15.196693
  H      -8.554511     -7.517830     16.891872
  H      -7.380863     -5.352024     16.508072
  H      -6.045110     -5.003838     14.453105
  H      -6.848446     -8.017538     11.154622
  H      -5.508432     -7.671635      9.120390
  N      -4.171442     -2.214190      4.833233
  N      -3.693703     -0.869401      4.927353
  H      -3.063327     -0.543555      4.151931
  H      -3.183740     -0.743008      5.822834
  H      -4.496756     -0.208094      4.990079
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.197327977496
  N      -2.611434     -3.979674      2.796551
  C      -2.372753     -5.219965      2.067269
  C      -3.025277     -6.361364      2.833551
  N      -4.373779     -5.934992      3.271192
  C      -5.330884     -5.883611      2.145301
  C      -6.441352     -4.916239      2.494658
  N      -5.865309     -3.714127      3.096361
  Mo     -4.112118     -3.819764      4.048817
  N      -3.784996     -4.906140      5.654549
  C      -4.116517     -6.324434      5.676846
  C      -4.895159     -6.695040      4.424948
  H      -4.751896     -6.563256      6.547081
  H      -3.203366     -6.943388      5.773641
  H      -5.948751     -6.410656      4.563489
  H      -4.861726     -7.783213      4.238194
  H      -7.001259     -4.676111      1.575910
  H      -7.166811     -5.400983      3.175324
  H      -4.791829     -5.508456      1.265483
  H      -5.718703     -6.891115      1.908394
  H      -1.294483     -5.438040      1.975089
  H      -2.768115     -5.162851      1.033171
  H      -2.433114     -6.579996      3.732599
  H      -3.075059     -7.278315      2.219780
  C      -0.514183     -2.994196      1.819424
  C      -1.952421     -2.762440      2.286321
  C      -2.824733     -2.078070      1.210065
  C      -2.521927     -0.585302      1.003089
  C      -3.647891      0.109370      0.283473
  C      -4.863235      0.341637      0.948130
  C      -5.947160      0.924031      0.300309
  C      -5.859962      1.305662     -1.049521
  C      -7.014430      1.914147     -1.743576
  C      -6.833044      2.903552     -2.727000
  C      -7.924390      3.475304     -3.379793
  C      -9.222721      3.068883     -3.066068
  C      -9.418542      2.085311     -2.092313
  C      -8.326995      1.516002     -1.438317
  C      -4.639575      1.082185     -1.711012
  C      -3.556291      0.493464     -1.057449
  C      -7.618426     -2.224124      2.097366
  C      -6.879409     -2.665357      3.367591
  C      -7.875691     -3.096409      4.467964
  C      -7.184385     -3.392486      5.795676
  C      -7.829323     -4.368727      6.747321
  C      -8.349192     -5.596113      6.310807
  C      -8.788236     -6.559498      7.216739
  C      -8.731172     -6.336057      8.604437
  C      -9.168033     -7.352371      9.580145
  C      -9.005389     -8.718083      9.315055
  C      -9.377595     -9.673785     10.254357
  C      -9.921146     -9.283103     11.482202
  C     -10.093922     -7.929910     11.758618
  C      -9.726624     -6.977337     10.816859
  C      -8.218233     -5.103431      9.040423
  C      -7.777597     -4.144736      8.129899
  C      -1.516958     -4.840864      6.686840
  C      -2.986144     -4.418886      6.797772
  C      -3.629268     -4.769422      8.165031
  C      -3.212674     -6.103666      8.818945
  C      -4.016999     -6.386007     10.064692
  C      -3.679171     -5.810501     11.299425
  C      -4.452305     -6.041270     12.437438
  C      -5.600834     -6.854261     12.385103
  C      -6.428380     -7.093913     13.588850
  C      -7.123563     -8.309154     13.758293
  C      -7.920514     -8.529770     14.882458
  C      -8.035397     -7.541275     15.872046
  C      -7.344603     -6.330134     15.722124
  C      -6.554964     -6.108556     14.592925
  C      -5.934722     -7.433402     11.147393
  C      -5.157177     -7.201414     10.013128
  H       0.080531     -3.494822      2.598493
  H      -0.039433     -2.027841      1.594931
  H      -0.477638     -3.602954      0.903448
  H      -1.904931     -2.064456      3.141910
  H      -3.873147     -2.177066      1.534673
  H      -2.742075     -2.610594      0.247985
  H      -1.571847     -0.446362      0.466300
  H      -2.389425     -0.114153      1.996655
  H      -4.959980      0.052660      1.999656
  H      -6.870938      1.107094      0.852680
  H      -5.826161      3.248804     -2.964504
  H      -7.759822      4.247678     -4.132417
  H     -10.076496      3.515064     -3.577428
  H     -10.427773      1.753450     -1.846620
  H      -8.494507      0.729555     -0.700002
  H      -4.544490      1.349606     -2.765233
  H      -2.624706      0.322569     -1.603820
  H      -8.317836     -2.992903      1.737651
  H      -6.911449     -1.990412      1.289982
  H      -8.208046     -1.319029      2.314095
  H      -6.321239     -1.797833      3.747766
  H      -8.444923     -3.970921      4.115441
  H      -8.619461     -2.290766      4.594404
  H      -6.964629     -2.450402      6.323008
  H      -6.200364     -3.850946      5.581965
  H      -8.414424     -5.806828      5.240324
  H      -9.193763     -7.496890      6.832173
  H      -8.557605     -9.038095      8.371161
  H      -9.233922    -10.726482     10.027385
  H     -10.203096    -10.028558     12.220358
  H     -10.510794     -7.611556     12.715668
  H      -9.884400     -5.925071     11.040780
  H      -8.127064     -4.907455     10.110068
  H      -7.351973     -3.208591      8.500965
  H      -1.096673     -4.482725      5.734911
  H      -0.930085     -4.410520      7.513183
  H      -1.394361     -5.933097      6.725856
  H      -3.019620     -3.323109      6.712605
  H      -3.385191     -3.958352      8.871292
  H      -4.726550     -4.742907      8.043513
  H      -2.139413     -6.076161      9.067084
  H      -3.353048     -6.937429      8.116250
  H      -2.783592     -5.185871     11.375496
  H      -4.144928     -5.604328     13.390494
  H      -7.034708     -9.096484     13.000301
  H      -8.451636     -9.482619     14.990666
  H      -8.655657     -7.714977     16.753284
  H      -7.428497     -5.548399     16.486936
  H      -6.043138     -5.146458     14.476457
  H      -6.827472     -8.055227     11.057780
  H      -5.450875     -7.656706      9.062558
  N      -4.087200     -2.171562      4.854474
  N      -3.499362     -0.848834      4.772126
  H      -2.890873     -0.657058      3.944121
  H      -2.948612     -0.681123      5.630050
  H      -4.252926     -0.141812      4.806810
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.199089009682
  N      -2.660835     -3.931439      2.796878
  C      -2.436091     -5.170630      2.053308
  C      -3.086573     -6.319880      2.808508
  N      -4.425522     -5.887015      3.273609
  C      -5.400684     -5.805100      2.163980
  C      -6.501975     -4.834007      2.551301
  N      -5.914228     -3.643359      3.179287
  Mo     -4.144154     -3.788789      4.087370
  N      -3.798039     -4.911673      5.677259
  C      -4.131485     -6.334766      5.665070
  C      -4.932097     -6.674672      4.415731
  H      -4.755676     -6.598648      6.536782
  H      -3.218050     -6.954593      5.731468
  H      -5.981041     -6.392107      4.571128
  H      -4.903198     -7.758338      4.202875
  H      -7.068137     -4.570846      1.642584
  H      -7.224936     -5.327611      3.228111
  H      -4.867582     -5.417640      1.286901
  H      -5.801269     -6.803192      1.911432
  H      -1.361024     -5.393338      1.945539
  H      -2.840176     -5.099729      1.025049
  H      -2.487907     -6.553665      3.697438
  H      -3.151847     -7.227387      2.184389
  C      -0.567810     -2.994072      1.763135
  C      -1.992034     -2.730934      2.257052
  C      -2.871280     -2.054298      1.182586
  C      -2.523828     -0.584332      0.899981
  C      -3.640887      0.115669      0.171204
  C      -4.835206      0.419359      0.838607
  C      -5.903971      1.012615      0.178966
  C      -5.822942      1.329685     -1.186767
  C      -6.961548      1.952189     -1.892598
  C      -6.752221      2.897067     -2.911240
  C      -7.828942      3.483148     -3.573883
  C      -9.139464      3.135287     -3.233392
  C      -9.362468      2.195645     -2.224346
  C      -8.285422      1.611492     -1.560907
  C      -4.626294      1.029877     -1.852496
  C      -3.557309      0.433814     -1.186280
  C      -7.683498     -2.118677      2.272518
  C      -6.920752     -2.601283      3.503553
  C      -7.887189     -3.057676      4.623493
  C      -7.161230     -3.387531      5.924661
  C      -7.793035     -4.388343      6.855015
  C      -8.320333     -5.602594      6.390245
  C      -8.750441     -6.592235      7.270658
  C      -8.678733     -6.407644      8.658652
  C      -9.092062     -7.468303      9.603093
  C      -8.873650     -8.826292      9.303448
  C      -9.223826     -9.827809     10.213889
  C      -9.805675     -9.491065     11.440841
  C     -10.037016     -8.145613     11.747841
  C      -9.684429     -7.146702     10.839263
  C      -8.169353     -5.181935      9.124560
  C      -7.736854     -4.196642      8.239548
  C      -1.533479     -4.867205      6.726414
  C      -3.006400     -4.454593      6.842025
  C      -3.648554     -4.825391      8.204417
  C      -3.211045     -6.146309      8.872748
  C      -4.019812     -6.420420     10.115393
  C      -3.707380     -5.809035     11.337668
  C      -4.494414     -6.019501     12.467697
  C      -5.626657     -6.855341     12.420638
  C      -6.472092     -7.078089     13.613011
  C      -7.110044     -8.314658     13.824928
  C      -7.919467     -8.522796     14.939903
  C      -8.111194     -7.498809     15.872726
  C      -7.482267     -6.264423     15.676683
  C      -6.673525     -6.056813     14.560430
  C      -5.931749     -7.473954     11.198156
  C      -5.145564     -7.255746     10.069942
  H       0.033469     -3.497534      2.532879
  H      -0.079256     -2.040816      1.517621
  H      -0.563577     -3.612588      0.855387
  H      -1.904228     -2.022678      3.098871
  H      -3.913582     -2.103839      1.536167
  H      -2.829380     -2.627927      0.243999
  H      -1.586992     -0.504855      0.334993
  H      -2.346910     -0.070059      1.863586
  H      -4.931299      0.177757      1.900057
  H      -6.810702      1.253740      0.731948
  H      -5.733824      3.195502     -3.169950
  H      -7.643710      4.221323     -4.354995
  H      -9.981968      3.593540     -3.752458
  H     -10.382235      1.909862     -1.957175
  H      -8.473054      0.860166     -0.792347
  H      -4.538147      1.246480     -2.917487
  H      -2.643035      0.205286     -1.735228
  H      -8.399912     -2.868431      1.909449
  H      -6.993578     -1.863881      1.456744
  H      -8.251491     -1.218788      2.530264
  H      -6.348429     -1.746896      3.895009
  H      -8.468771     -3.921443      4.266631
  H      -8.618631     -2.253871      4.789689
  H      -6.924875     -2.465984      6.475905
  H      -6.183263     -3.832753      5.658669
  H      -8.393448     -5.785878      5.317639
  H      -9.159579     -7.520476      6.868055
  H      -8.393210     -9.101603      8.360304
  H      -9.031658    -10.875282      9.965146
  H     -10.074423    -10.272191     12.155707
  H     -10.490546     -7.869826     12.701680
  H      -9.886995     -6.100663     11.085367
  H      -8.069275     -5.017716     10.196361
  H      -7.315465     -3.266021      8.632542
  H      -1.112047     -4.488116      5.783364
  H      -0.951691     -4.450016      7.563189
  H      -1.406526     -5.958494      6.742859
  H      -3.043662     -3.357439      6.778588
  H      -3.421553     -4.009275      8.908830
  H      -4.745075     -4.818150      8.080071
  H      -2.141018     -6.090715      9.130886
  H      -3.327977     -6.992419      8.181776
  H      -2.825726     -5.165157     11.408546
  H      -4.210260     -5.550111     13.410758
  H      -6.959678     -9.127529     13.111491
  H      -8.401971     -9.492941     15.085096
  H      -8.744486     -7.661878     16.745131
  H      -7.629867     -5.455205     16.395255
  H      -6.209705     -5.079042     14.405866
  H      -6.812791     -8.111231     11.116125
  H      -5.420292     -7.738256      9.128396
  N      -4.053588     -2.143434      4.912621
  N      -3.417900     -0.837893      4.767298
  H      -2.837916     -0.706901      3.914953
  H      -2.833157     -0.670494      5.596007
  H      -4.147739     -0.113793      4.790214
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.199920945664
  N      -2.623046     -3.931930      2.771055
  C      -2.378559     -5.174761      2.035383
  C      -3.018392     -6.331764      2.786585
  N      -4.364182     -5.916815      3.243603
  C      -5.336000     -5.846883      2.129348
  C      -6.456597     -4.896376      2.511441
  N      -5.893550     -3.698434      3.145214
  Mo     -4.118325     -3.803239      4.061849
  N      -3.769962     -4.930458      5.653810
  C      -4.076677     -6.358853      5.637482
  C      -4.864646     -6.712326      4.382913
  H      -4.693083     -6.635827      6.509800
  H      -3.148972     -6.957433      5.706052
  H      -5.919111     -6.443769      4.524876
  H      -4.816678     -7.794692      4.168531
  H      -7.017688     -4.635060      1.599490
  H      -7.178371     -5.398982      3.181285
  H      -4.803515     -5.452316      1.255062
  H      -5.717932     -6.850921      1.874573
  H      -1.300320     -5.381536      1.939808
  H      -2.772449     -5.110588      1.002271
  H      -2.425637     -6.558373      3.681607
  H      -3.072100     -7.241760      2.164561
  C      -0.528724     -2.985329      1.726046
  C      -1.953772     -2.736251      2.221669
  C      -2.843369     -2.067308      1.158269
  C      -2.502785     -0.596585      0.872318
  C      -3.635806      0.109456      0.173696
  C      -4.828910      0.379278      0.860737
  C      -5.908916      0.980198      0.224940
  C      -5.838955      1.340018     -1.134875
  C      -6.987155      1.978015     -1.814070
  C      -6.789155      2.950985     -2.806778
  C      -7.873251      3.552659     -3.443884
  C      -9.179226      3.192986     -3.103604
  C      -9.391200      2.226040     -2.120220
  C      -8.306982      1.625589     -1.481968
  C      -4.643133      1.073165     -1.820230
  C      -3.563912      0.468069     -1.178298
  C      -7.665804     -2.183705      2.221437
  C      -6.910077     -2.663283      3.462309
  C      -7.878817     -3.130600      4.575005
  C      -7.157584     -3.434994      5.893404
  C      -7.791152     -4.424562      6.836516
  C      -8.312602     -5.646450      6.384972
  C      -8.761074     -6.613300      7.278942
  C      -8.706750     -6.399889      8.666835
  C      -9.134150     -7.440926      9.622261
  C      -8.932288     -8.803604      9.341925
  C      -9.284948     -9.785990     10.267835
  C      -9.851602     -9.426218     11.491010
  C     -10.067456     -8.076299     11.778067
  C      -9.713111     -7.095216     10.853748
  C      -8.199672     -5.170094      9.119535
  C      -7.757780     -4.203259      8.221988
  C      -1.532995     -4.855364      6.745393
  C      -3.011259     -4.465723      6.835105
  C      -3.678566     -4.846808      8.180178
  C      -3.250063     -6.160664      8.859139
  C      -4.066336     -6.418992     10.098132
  C      -3.755098     -5.792213     11.311436
  C      -4.537707     -5.989879     12.444727
  C      -5.663534     -6.830499     12.411185
  C      -6.497044     -7.047401     13.612406
  C      -7.114949     -8.285429     13.847219
  C      -7.900731     -8.489998     14.978373
  C      -8.089708     -7.461280     15.902578
  C      -7.483932     -6.224651     15.681676
  C      -6.696342     -6.020662     14.550734
  C      -5.970824     -7.462303     11.196388
  C      -5.190067     -7.254037     10.063302
  H       0.080171     -3.480562      2.493576
  H      -0.048253     -2.029945      1.478311
  H      -0.520210     -3.603079      0.819141
  H      -1.858665     -2.029922      3.063976
  H      -3.882953     -2.119384      1.518479
  H      -2.810340     -2.643312      0.220893
  H      -1.578751     -0.510310      0.285380
  H      -2.301339     -0.085173      1.833427
  H      -4.915908      0.108961      1.918049
  H      -6.815012      1.198270      0.792864
  H      -5.774010      3.258581     -3.063430
  H      -7.697021      4.313458     -4.205018
  H     -10.027393      3.663865     -3.602820
  H     -10.407560      1.930698     -1.854227
  H      -8.484790      0.852175     -0.733554
  H      -4.564422      1.322275     -2.880457
  H      -2.649586      0.265741     -1.741325
  H      -8.373245     -2.936607      1.846407
  H      -6.967156     -1.921337      1.413213
  H      -8.247960     -1.286914      2.472586
  H      -6.342104     -1.808547      3.860045
  H      -8.440172     -4.007634      4.217170
  H      -8.630290     -2.338933      4.727918
  H      -6.933639     -2.502350      6.433311
  H      -6.169316     -3.867819      5.635026
  H      -8.373731     -5.851451      5.312727
  H      -9.173780     -7.545551      6.890956
  H      -8.460072     -9.095585      8.403958
  H      -9.103649    -10.837712     10.036413
  H     -10.120409    -10.193532     12.219842
  H     -10.509800     -7.783885     12.730018
  H      -9.897663     -6.045418     11.085639
  H      -8.117874     -4.983281     10.192411
  H      -7.350088     -3.263170      8.604099
  H      -1.094707     -4.463409      5.815734
  H      -0.974754     -4.440686      7.596207
  H      -1.392109     -5.943979      6.755873
  H      -3.068397     -3.368927      6.771405
  H      -3.469040     -4.030691      8.888803
  H      -4.770277     -4.843520      8.039598
  H      -2.184588     -6.100856      9.126050
  H      -3.355592     -7.012998      8.173686
  H      -2.873738     -5.150030     11.374094
  H      -4.251043     -5.512188     13.382362
  H      -6.962049     -9.102179     13.142942
  H      -8.363756     -9.461797     15.144205
  H      -8.703784     -7.622293     16.789206
  H      -7.630521     -5.411588     16.393030
  H      -6.246996     -5.043260     14.377931
  H      -6.849788     -8.101812     11.126948
  H      -5.465084     -7.747915      9.128472
  N      -4.048678     -2.138584      4.870349
  N      -3.451334     -0.817159      4.723440
  H      -2.861077     -0.688850      3.876535
  H      -2.873158     -0.619643      5.555338
  H      -4.199961     -0.110326      4.706710
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.200355414729
  N      -2.596154     -3.935217      2.743448
  C      -2.361051     -5.177292      2.004292
  C      -3.001566     -6.334690      2.753358
  N      -4.340726     -5.919556      3.225212
  C      -5.323141     -5.829685      2.121445
  C      -6.433061     -4.874857      2.518157
  N      -5.861258     -3.690111      3.164177
  Mo     -4.078928     -3.810832      4.052187
  N      -3.735495     -4.939663      5.642809
  C      -4.036898     -6.368765      5.618868
  C      -4.831910     -6.718379      4.367545
  H      -4.646767     -6.651207      6.493116
  H      -3.106314     -6.964109      5.679109
  H      -5.885775     -6.449562      4.519502
  H      -4.785662     -7.800367      4.151230
  H      -6.994881     -4.597337      1.611235
  H      -7.155492     -5.378321      3.185841
  H      -4.796538     -5.429911      1.245182
  H      -5.717079     -6.825874      1.860093
  H      -1.284801     -5.388218      1.904773
  H      -2.758119     -5.107122      0.972622
  H      -2.401192     -6.567789      3.642605
  H      -3.062811     -7.241159      2.126996
  C      -0.512668     -2.978226      1.672791
  C      -1.932157     -2.740268      2.189337
  C      -2.840101     -2.068204      1.145071
  C      -2.494345     -0.602245      0.841254
  C      -3.639035      0.106198      0.162251
  C      -4.821222      0.379059      0.869395
  C      -5.912387      0.981026      0.249885
  C      -5.864549      1.338736     -1.112469
  C      -7.025833      1.973556     -1.774996
  C      -6.846553      2.954536     -2.765442
  C      -7.942455      3.551574     -3.388774
  C      -9.241609      3.179347     -3.037220
  C      -9.435208      2.204914     -2.055667
  C      -8.339273      1.609235     -1.430883
  C      -4.678149      1.071022     -1.817482
  C      -3.588038      0.464802     -1.191806
  C      -7.630230     -2.157569      2.270391
  C      -6.868574     -2.654345      3.501280
  C      -7.830902     -3.133850      4.611304
  C      -7.100992     -3.454887      5.916182
  C      -7.737735     -4.447800      6.855094
  C      -8.273991     -5.660802      6.399137
  C      -8.736758     -6.625930      7.290587
  C      -8.676550     -6.422072      8.680260
  C      -9.120182     -7.461472      9.632097
  C      -8.948152     -8.823799      9.339647
  C      -9.321912     -9.804813     10.258496
  C      -9.878169     -9.444685     11.488587
  C     -10.061926     -8.095420     11.789312
  C      -9.688530     -7.115190     10.870757
  C      -8.151190     -5.203251      9.136743
  C      -7.699240     -4.236493      8.241594
  C      -1.521535     -4.851098      6.776623
  C      -3.003552     -4.469350      6.837324
  C      -3.694403     -4.853541      8.168459
  C      -3.268942     -6.161414      8.861349
  C      -4.100432     -6.411537     10.093139
  C      -3.800062     -5.775028     11.305563
  C      -4.592751     -5.964158     12.435046
  C      -5.717643     -6.807404     12.399336
  C      -6.559342     -7.015896     13.598373
  C      -7.154009     -8.259582     13.857104
  C      -7.946691     -8.455309     14.987008
  C      -8.166771     -7.411943     15.884632
  C      -7.584578     -6.169657     15.639944
  C      -6.789130     -5.974718     14.510982
  C      -6.014887     -7.448786     11.184729
  C      -5.224833     -7.247183     10.054522
  H       0.108647     -3.478239      2.427775
  H      -0.039270     -2.017815      1.430476
  H      -0.512334     -3.586145      0.758401
  H      -1.820465     -2.036339      3.034382
  H      -3.871795     -2.111957      1.528340
  H      -2.831337     -2.651018      0.209768
  H      -1.584423     -0.528400      0.227325
  H      -2.262663     -0.084032      1.793378
  H      -4.891804      0.110767      1.929478
  H      -6.810298      1.200344      0.832865
  H      -5.836857      3.270992     -3.031317
  H      -7.780587      4.317999     -4.148851
  H     -10.098787      3.646196     -3.525747
  H     -10.446064      1.900398     -1.780746
  H      -8.502820      0.829697     -0.684028
  H      -4.616437      1.317732     -2.879911
  H      -2.682250      0.260154     -1.770153
  H      -8.344023     -2.903235      1.891788
  H      -6.935827     -1.892568      1.459935
  H      -8.206806     -1.258298      2.533502
  H      -6.294112     -1.809699      3.908284
  H      -8.393933     -4.006392      4.247527
  H      -8.579263     -2.344835      4.780126
  H      -6.872859     -2.527467      6.462141
  H      -6.118326     -3.884304      5.647198
  H      -8.337154     -5.860447      5.325835
  H      -9.164349     -7.550455      6.900552
  H      -8.486076     -9.116366      8.395205
  H      -9.167007    -10.855697     10.016359
  H     -10.164805    -10.211044     12.211164
  H     -10.495904     -7.803146     12.747366
  H      -9.848425     -6.065376     11.112686
  H      -8.064536     -5.024381     10.210252
  H      -7.281715     -3.304004      8.626873
  H      -1.066833     -4.457652      5.855080
  H      -0.981195     -4.432670      7.637509
  H      -1.376036     -5.940146      6.790651
  H      -3.066474     -3.372449      6.771445
  H      -3.503517     -4.032500      8.877733
  H      -4.783675     -4.860267      8.007845
  H      -2.207203     -6.092403      9.142480
  H      -3.360308     -7.020135      8.180150
  H      -2.918943     -5.130909     11.370621
  H      -4.314231     -5.477857     13.371946
  H      -6.977457     -9.087478     13.173504
  H      -8.391869     -9.431529     15.170933
  H      -8.786938     -7.565761     16.769854
  H      -7.755507     -5.345166     16.330303
  H      -6.358226     -4.993396     14.319350
  H      -6.894713     -8.089322     11.113083
  H      -5.492218     -7.748186      9.119907
  N      -3.991122     -2.157072      4.869212
  N      -3.366291     -0.848262      4.645746
  H      -2.779409     -0.785267      3.787256
  H      -2.775818     -0.618952      5.462173
  H      -4.106035     -0.127781      4.588378
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.200698594301
  N      -2.587853     -3.905818      2.751097
  C      -2.347963     -5.146158      2.011326
  C      -2.985388     -6.308526      2.753135
  N      -4.325452     -5.902851      3.224865
  C      -5.306452     -5.805487      2.122189
  C      -6.420556     -4.861864      2.526704
  N      -5.856340     -3.683480      3.185247
  Mo     -4.069760     -3.789514      4.065816
  N      -3.731255     -4.930257      5.648449
  C      -4.024634     -6.359744      5.614685
  C      -4.816694     -6.706736      4.363096
  H      -4.628533     -6.651169      6.489261
  H      -3.088884     -6.947934      5.669112
  H      -5.871947     -6.440229      4.513649
  H      -4.767086     -7.787701      4.142195
  H      -6.980566     -4.573567      1.621833
  H      -7.143035     -5.374942      3.187309
  H      -4.781258     -5.395737      1.249415
  H      -5.695549     -6.801661      1.851624
  H      -1.269710     -5.350791      1.915599
  H      -2.741085     -5.073393      0.978112
  H      -2.385587     -6.546660      3.641827
  H      -3.043940     -7.211652      2.121256
  C      -0.509999     -2.950389      1.671669
  C      -1.928491     -2.711950      2.191225
  C      -2.842731     -2.048381      1.146485
  C      -2.480171     -0.597432      0.795966
  C      -3.626487      0.110731      0.119202
  C      -4.791117      0.422005      0.834682
  C      -5.883475      1.024362      0.217085
  C      -5.856158      1.338479     -1.152333
  C      -7.020508      1.969116     -1.812805
  C      -6.844320      2.906141     -2.848176
  C      -7.942957      3.499308     -3.469756
  C      -9.241920      3.168102     -3.070564
  C      -9.432485      2.238063     -2.043598
  C      -8.333699      1.645800     -1.421392
  C      -4.687446      1.031044     -1.866622
  C      -3.594341      0.429616     -1.241344
  C      -7.623068     -2.147507      2.293529
  C      -6.866592     -2.651341      3.525946
  C      -7.834591     -3.142989      4.623134
  C      -7.113340     -3.459572      5.933633
  C      -7.757134     -4.448088      6.872082
  C      -8.279696     -5.669208      6.418104
  C      -8.750549     -6.629626      7.311308
  C      -8.713108     -6.411616      8.701390
  C      -9.163872     -7.446628      9.655225
  C      -8.980053     -8.812619      9.375495
  C      -9.355403     -9.789283     10.296153
  C      -9.925221     -9.422033     11.516551
  C     -10.120948     -8.069587     11.805336
  C      -9.745812     -7.093511     10.884909
  C      -8.201989     -5.183692      9.155264
  C      -7.739226     -4.224172      8.257594
  C      -1.524985     -4.838975      6.795370
  C      -3.008522     -4.463039      6.851184
  C      -3.703100     -4.864659      8.174411
  C      -3.265661     -6.172339      8.858939
  C      -4.088464     -6.437129     10.094724
  C      -3.783766     -5.807297     11.310269
  C      -4.567609     -6.008543     12.444782
  C      -5.689811     -6.854418     12.409169
  C      -6.529522     -7.067423     13.608745
  C      -7.151303     -8.306046     13.844933
  C      -7.954728     -8.503462     14.966924
  C      -8.153738     -7.467471     15.881364
  C      -7.540892     -6.230659     15.661622
  C      -6.739435     -6.033494     14.537474
  C      -5.989418     -7.491092     11.192475
  C      -5.206233     -7.280400     10.058774
  H       0.116115     -3.442427      2.430112
  H      -0.040957     -1.988744      1.421259
  H      -0.507673     -3.564942      0.759599
  H      -1.810568     -2.003899      3.034357
  H      -3.869716     -2.066719      1.544673
  H      -2.858948     -2.654439      0.225328
  H      -1.583244     -0.556702      0.161604
  H      -2.216707     -0.056242      1.726413
  H      -4.846645      0.187628      1.900594
  H      -6.766276      1.275945      0.806265
  H      -5.833992      3.190914     -3.151033
  H      -7.783571      4.231006     -4.265196
  H     -10.101193      3.631996     -3.557273
  H     -10.443447      1.965624     -1.731663
  H      -8.494925      0.900427     -0.638528
  H      -4.642503      1.242704     -2.934265
  H      -2.703304      0.192640     -1.826135
  H      -8.332321     -2.892263      1.904209
  H      -6.925414     -1.874442      1.488972
  H      -8.206096     -1.252321      2.559103
  H      -6.294431     -1.810172      3.942538
  H      -8.385212     -4.020224      4.251684
  H      -8.594635     -2.363036      4.787830
  H      -6.892561     -2.528058      6.476746
  H      -6.126464     -3.884997      5.674271
  H      -8.326029     -5.879547      5.345676
  H      -9.170319     -7.560678      6.923433
  H      -8.506228     -9.110584      8.438967
  H      -9.190734    -10.842958     10.064043
  H     -10.213528    -10.184680     12.240003
  H     -10.564953     -7.772670     12.756495
  H      -9.915424     -6.040761     11.116981
  H      -8.130478     -4.994411     10.228230
  H      -7.330778     -3.286155      8.640508
  H      -1.063983     -4.432177      5.883447
  H      -0.990614     -4.431767      7.666585
  H      -1.376192     -5.928421      6.796354
  H      -3.077744     -3.366156      6.793703
  H      -3.523217     -4.047383      8.891841
  H      -4.792049     -4.879006      8.010478
  H      -2.203234     -6.097895      9.136153
  H      -3.350315     -7.027966      8.173167
  H      -2.905875     -5.159126     11.373659
  H      -4.287796     -5.525653     13.383100
  H      -6.994012     -9.127947     13.145065
  H      -8.425655     -9.475608     15.130407
  H      -8.781070     -7.622421     16.760787
  H      -7.695056     -5.411676     16.365668
  H      -6.286375     -5.055512     14.362805
  H      -6.867178     -8.134546     11.122763
  H      -5.476587     -7.776650      9.122504
  N      -3.992875     -2.143823      4.890880
  N      -3.388798     -0.830127      4.645176
  H      -2.786946     -0.782370      3.793869
  H      -2.813546     -0.565815      5.460800
  H      -4.136579     -0.122071      4.548677
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.200930055578
  N      -2.590540     -3.893961      2.750615
  C      -2.354678     -5.130860      2.002141
  C      -2.986149     -6.298873      2.739490
  N      -4.324466     -5.899594      3.222991
  C      -5.312472     -5.798878      2.126469
  C      -6.426745     -4.857326      2.536292
  N      -5.861916     -3.680255      3.197626
  Mo     -4.072359     -3.791632      4.070930
  N      -3.727903     -4.931580      5.651530
  C      -4.009745     -6.364453      5.608943
  C      -4.805723     -6.711590      4.360263
  H      -4.604898     -6.669634      6.485449
  H      -3.067952     -6.944504      5.652100
  H      -5.861530     -6.452302      4.517261
  H      -4.749348     -7.791259      4.134479
  H      -6.987562     -4.567666      1.632211
  H      -7.148436     -5.373084      3.196433
  H      -4.791251     -5.386872      1.252575
  H      -5.703169     -6.795564      1.854557
  H      -1.275789     -5.334478      1.900907
  H      -2.752025     -5.052178      0.970952
  H      -2.380095     -6.542600      3.622113
  H      -3.046884     -7.197784      2.101486
  C      -0.526463     -2.942697      1.647254
  C      -1.936757     -2.699334      2.186868
  C      -2.861665     -2.028351      1.155234
  C      -2.495383     -0.580123      0.796586
  C      -3.637525      0.123092      0.107388
  C      -4.813551      0.427065      0.809612
  C      -5.900190      1.025237      0.178680
  C      -5.853808      1.345356     -1.190260
  C      -7.010379      1.973778     -1.865052
  C      -6.823399      2.928568     -2.880715
  C      -7.914587      3.519857     -3.516343
  C      -9.216103      3.167771     -3.152069
  C      -9.417013      2.219395     -2.145358
  C      -8.325886      1.629932     -1.508104
  C      -4.673691      1.045804     -1.891409
  C      -3.587936      0.445496     -1.253457
  C      -7.642317     -2.146756      2.327574
  C      -6.870647     -2.649634      3.550558
  C      -7.825298     -3.139519      4.660417
  C      -7.086427     -3.461670      5.960296
  C      -7.724357     -4.447178      6.904050
  C      -8.269804     -5.659445      6.456843
  C      -8.750068     -6.610972      7.354913
  C      -8.696513     -6.394177      8.743246
  C      -9.160382     -7.419000      9.702179
  C      -9.010460     -8.786715      9.418840
  C      -9.398156     -9.755299     10.343726
  C      -9.947444     -9.377510     11.571997
  C     -10.109301     -8.022902     11.864295
  C      -9.721802     -7.055148     10.939535
  C      -8.158952     -5.176758      9.190082
  C      -7.688499     -4.225415      8.287045
  C      -1.526829     -4.829362      6.810521
  C      -3.013874     -4.462980      6.860365
  C      -3.709727     -4.875739      8.180023
  C      -3.250518     -6.176435      8.866544
  C      -4.073531     -6.458841     10.098638
  C      -3.788288     -5.820081     11.314139
  C      -4.577253     -6.031608     12.443291
  C      -5.684721     -6.897385     12.401171
  C      -6.533638     -7.117899     13.592617
  C      -7.133587     -8.368362     13.831679
  C      -7.948158     -8.572415     14.944744
  C      -8.178849     -7.531087     15.847206
  C      -7.587681     -6.282390     15.624213
  C      -6.776015     -6.078632     14.508463
  C      -5.962004     -7.545878     11.186154
  C      -5.174130     -7.324742     10.057957
  H       0.104195     -3.447291      2.392881
  H      -0.053780     -1.980988      1.403165
  H      -0.537688     -3.546475      0.728682
  H      -1.801613     -1.994888      3.030453
  H      -3.883955     -2.041007      1.566982
  H      -2.894555     -2.635872      0.235688
  H      -1.597186     -0.546032      0.162230
  H      -2.233645     -0.032294      1.723597
  H      -4.883586      0.189055      1.875635
  H      -6.792645      1.270849      0.757003
  H      -5.811098      3.228561     -3.156107
  H      -7.747533      4.265793     -4.295311
  H     -10.069549      3.629781     -3.650191
  H     -10.429970      1.930939     -1.860729
  H      -8.493929      0.871151     -0.741137
  H      -4.614169      1.263485     -2.959371
  H      -2.687027      0.214687     -1.827327
  H      -8.356484     -2.891580      1.948693
  H      -6.955473     -1.875389      1.513800
  H      -8.220331     -1.251342      2.599552
  H      -6.295292     -1.806135      3.959452
  H      -8.381289     -4.016128      4.295352
  H      -8.581495     -2.357297      4.836467
  H      -6.858556     -2.530809      6.503043
  H      -6.100424     -3.884082      5.682755
  H      -8.330504     -5.868220      5.386615
  H      -9.191688     -7.533309      6.973737
  H      -8.551908     -9.092484      8.476173
  H      -9.259704    -10.810987     10.109317
  H     -10.245302    -10.133924     12.299073
  H     -10.536231     -7.718469     12.821634
  H      -9.864368     -5.999987     11.174446
  H      -8.072397     -4.990463     10.260895
  H      -7.258594     -3.295315      8.664547
  H      -1.064926     -4.419741      5.900796
  H      -0.997984     -4.418941      7.683762
  H      -1.371586     -5.917680      6.811955
  H      -3.088540     -3.366736      6.806441
  H      -3.548592     -4.055532      8.898779
  H      -4.798553     -4.909306      8.010614
  H      -2.190574     -6.082189      9.149527
  H      -3.315584     -7.033062      8.180041
  H      -2.923619     -5.153919     11.380507
  H      -4.315778     -5.538719     13.381215
  H      -6.951153     -9.193497     13.140271
  H      -8.402161     -9.553434     15.111047
  H      -8.814125     -7.691110     16.719713
  H      -7.766575     -5.459425     16.319409
  H      -6.339028     -5.092250     14.330196
  H      -6.826884     -8.206597     11.114006
  H      -5.428501     -7.828550      9.121712
  N      -3.985689     -2.138892      4.886947
  N      -3.411205     -0.812656      4.652872
  H      -2.799094     -0.758570      3.810117
  H      -2.852055     -0.529223      5.471720
  H      -4.167297     -0.121971      4.534699
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.201200125441
  N      -2.581356     -3.907662      2.722158
  C      -2.342314     -5.142372      1.970770
  C      -2.959411     -6.316705      2.711356
  N      -4.297148     -5.930831      3.204951
  C      -5.292322     -5.834386      2.115564
  C      -6.412658     -4.903173      2.534556
  N      -5.853810     -3.724807      3.198806
  Mo     -4.055105     -3.818126      4.053956
  N      -3.702184     -4.951138      5.633360
  C      -3.965981     -6.387750      5.590446
  C      -4.764618     -6.744569      4.346008
  H      -4.551177     -6.702703      6.470462
  H      -3.016276     -6.955321      5.626679
  H      -5.821384     -6.495028      4.509026
  H      -4.699341     -7.824227      4.122517
  H      -6.979758     -4.614272      1.634249
  H      -7.127468     -5.428231      3.195225
  H      -4.780253     -5.415294      1.239882
  H      -5.676975     -6.833664      1.841953
  H      -1.262469     -5.338558      1.863571
  H      -2.745851     -5.066004      0.941984
  H      -2.343694     -6.558513      3.587556
  H      -3.016193     -7.214477      2.070942
  C      -0.530937     -2.947175      1.602278
  C      -1.933847     -2.708442      2.162251
  C      -2.870089     -2.025819      1.148922
  C      -2.496432     -0.581035      0.784233
  C      -3.640641      0.131306      0.107506
  C      -4.812002      0.432150      0.819527
  C      -5.898748      1.042306      0.200607
  C      -5.856355      1.380245     -1.165407
  C      -7.011662      2.024022     -1.827649
  C      -6.822879      2.992490     -2.828855
  C      -7.912717      3.598851     -3.452722
  C      -9.214752      3.248103     -3.091206
  C      -9.417396      2.285929     -2.099149
  C      -8.327598      1.681617     -1.473345
  C      -4.680885      1.083898     -1.876415
  C      -3.595863      0.469847     -1.250858
  C      -7.644300     -2.193947      2.341111
  C      -6.867407     -2.700801      3.558661
  C      -7.815430     -3.203172      4.667599
  C      -7.069754     -3.514962      5.966208
  C      -7.700925     -4.497688      6.916744
  C      -8.235540     -5.719260      6.478111
  C      -8.717074     -6.664226      7.382008
  C      -8.678227     -6.430658      8.768634
  C      -9.152032     -7.444820      9.733316
  C      -8.994363     -8.817808      9.469294
  C      -9.394684     -9.776645     10.397538
  C      -9.967064     -9.383347     11.609003
  C     -10.138185     -8.023175     11.881427
  C      -9.736320     -7.065707     10.954299
  C      -8.149235     -5.204522      9.207389
  C      -7.675931     -4.260476      8.298131
  C      -1.512216     -4.827603      6.813397
  C      -3.002019     -4.469352      6.845899
  C      -3.711004     -4.874773      8.161506
  C      -3.252277     -6.165803      8.866769
  C      -4.086091     -6.437044     10.093122
  C      -3.819149     -5.776644     11.300702
  C      -4.618903     -5.976426     12.423504
  C      -5.718524     -6.852736     12.383343
  C      -6.574625     -7.064719     13.571144
  C      -7.158213     -8.317528     13.828651
  C      -7.971022     -8.514542     14.944465
  C      -8.217790     -7.463227     15.830392
  C      -7.645076     -6.211752     15.587555
  C      -6.833331     -6.015284     14.470481
  C      -5.978032     -7.521777     11.175793
  C      -5.180130     -7.311268     10.053182
  H       0.106488     -3.461799      2.333315
  H      -0.059678     -1.983308      1.365738
  H      -0.553564     -3.537995      0.677186
  H      -1.785070     -2.011758      3.009782
  H      -3.884998     -2.030935      1.578712
  H      -2.926581     -2.632470      0.230558
  H      -1.607533     -0.556001      0.136734
  H      -2.217193     -0.034244      1.706518
  H      -4.877957      0.182813      1.884296
  H      -6.787269      1.285252      0.786750
  H      -5.809910      3.291520     -3.101736
  H      -7.744274      4.355366     -4.220251
  H     -10.067282      3.721885     -3.580300
  H     -10.430937      1.998488     -1.816715
  H      -8.497147      0.912510     -0.717987
  H      -4.624724      1.315505     -2.942826
  H      -2.698155      0.242523     -1.831863
  H      -8.355816     -2.939845      1.959810
  H      -6.961391     -1.914090      1.526789
  H      -8.225162     -1.304222      2.621085
  H      -6.296495     -1.856134      3.971366
  H      -8.358965     -4.087973      4.302230
  H      -8.582583     -2.432222      4.844969
  H      -6.848586     -2.578619      6.502777
  H      -6.081257     -3.931236      5.688123
  H      -8.286638     -5.940767      5.409345
  H      -9.151500     -7.593440      7.006782
  H      -8.518622     -9.135635      8.539803
  H      -9.248749    -10.837011     10.178662
  H     -10.274029    -10.132214     12.339350
  H     -10.581992     -7.706945     12.825773
  H      -9.887136     -6.006411     11.173217
  H      -8.073698     -5.004008     10.277392
  H      -7.254681     -3.321723      8.669348
  H      -1.043107     -4.420522      5.906371
  H      -0.994462     -4.409699      7.689109
  H      -1.351126     -5.914494      6.822660
  H      -3.081283     -3.374488      6.782042
  H      -3.565896     -4.046704      8.874411
  H      -4.797898     -4.917665      7.979657
  H      -2.195127     -6.063924      9.158707
  H      -3.307420     -7.030840      8.189812
  H      -2.960125     -5.102849     11.365588
  H      -4.370496     -5.468195     13.356622
  H      -6.960814     -9.150615     13.152381
  H      -8.409443     -9.497455     15.126937
  H      -8.851351     -7.617999     16.705297
  H      -7.835995     -5.381072     16.270018
  H      -6.408841     -5.027584     14.277968
  H      -6.836425     -8.190828     11.104847
  H      -5.420653     -7.830803      9.122083
  N      -3.984378     -2.162357      4.869218
  N      -3.436731     -0.831015      4.595678
  H      -2.812689     -0.797212      3.761425
  H      -2.896518     -0.502174      5.409707
  H      -4.203192     -0.161629      4.437686
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.201512314607
  N      -2.580475     -3.904997      2.703492
  C      -2.344571     -5.133819      1.942021
  C      -2.949171     -6.316313      2.681269
  N      -4.283308     -5.943739      3.191053
  C      -5.289353     -5.843150      2.114239
  C      -6.411175     -4.922318      2.554509
  N      -5.851554     -3.748671      3.225488
  Mo     -4.041103     -3.828241      4.051905
  N      -3.682015     -4.963869      5.622238
  C      -3.926197     -6.403597      5.571993
  C      -4.734409     -6.762303      4.334048
  H      -4.494996     -6.734427      6.456786
  H      -2.968128     -6.956957      5.591893
  H      -5.790738     -6.521039      4.508787
  H      -4.664208     -7.841232      4.108271
  H      -6.988897     -4.627252      1.663101
  H      -7.116691     -5.459238      3.215672
  H      -4.789673     -5.412813      1.237118
  H      -5.670800     -6.841487      1.834664
  H      -1.265770     -5.325939      1.823896
  H      -2.757119     -5.053329      0.917590
  H      -2.321398     -6.564736      3.547000
  H      -3.006285     -7.208287      2.032666
  C      -0.539889     -2.929298      1.576219
  C      -1.938244     -2.698654      2.154100
  C      -2.884900     -2.006720      1.156109
  C      -2.500007     -0.570405      0.772272
  C      -3.640616      0.144862      0.092687
  C      -4.811392      0.454271      0.801561
  C      -5.892314      1.071295      0.180506
  C      -5.845081      1.407478     -1.185261
  C      -6.993470      2.059485     -1.850473
  C      -6.794303      3.018655     -2.858301
  C      -7.877431      3.633463     -3.484743
  C      -9.183432      3.301153     -3.118338
  C      -9.396412      2.348500     -2.119556
  C      -8.313193      1.735218     -1.491870
  C      -4.670851      1.101653     -1.893509
  C      -3.591372      0.481735     -1.265524
  C      -7.641936     -2.205639      2.386462
  C      -6.864757     -2.728162      3.596804
  C      -7.809485     -3.244215      4.701649
  C      -7.062114     -3.555541      5.999522
  C      -7.697340     -4.534261      6.950861
  C      -8.240867     -5.750293      6.512769
  C      -8.732490     -6.689496      7.415368
  C      -8.693277     -6.458493      8.800895
  C      -9.176062     -7.469310      9.764671
  C      -9.050436     -8.842038      9.489104
  C      -9.456761     -9.799815     10.418101
  C     -10.003012     -9.405096     11.642767
  C     -10.142548     -8.045020     11.926881
  C      -9.736621     -7.088985     10.997870
  C      -8.150633     -5.240113      9.239515
  C      -7.671616     -4.298445      8.331462
  C      -1.500499     -4.824125      6.818846
  C      -2.992583     -4.474720      6.839404
  C      -3.712134     -4.878921      8.150305
  C      -3.245491     -6.156610      8.872651
  C      -4.086576     -6.423019     10.094170
  C      -3.848326     -5.732758     11.290520
  C      -4.654449     -5.930114     12.408265
  C      -5.730588     -6.835312     12.375390
  C      -6.587311     -7.050174     13.562265
  C      -7.130957     -8.311769     13.843165
  C      -7.934593     -8.512363     14.964695
  C      -8.214938     -7.455378     15.831918
  C      -7.685323     -6.194648     15.563763
  C      -6.879975     -5.994729     14.442925
  C      -5.962448     -7.532114     11.178249
  C      -5.159741     -7.322290     10.059448
  H       0.104627     -3.452397      2.294927
  H      -0.072516     -1.962007      1.348443
  H      -0.570117     -3.507697      0.643552
  H      -1.779980     -2.010690      3.008099
  H      -3.892129     -1.997344      1.605575
  H      -2.969968     -2.619608      0.244366
  H      -1.616943     -0.564458      0.116874
  H      -2.207262     -0.014910      1.684539
  H      -4.880626      0.208226      1.866286
  H      -6.779836      1.321134      0.764964
  H      -5.777813      3.303791     -3.134872
  H      -7.700839      4.382445     -4.257922
  H     -10.030882      3.781866     -3.609224
  H     -10.413404      2.075420     -1.833234
  H      -8.491120      0.973489     -0.731034
  H      -4.611488      1.331062     -2.959445
  H      -2.694275      0.247572     -1.844188
  H      -8.352734     -2.947449      1.995856
  H      -6.959891     -1.913351      1.574625
  H      -8.223617     -1.322292      2.679737
  H      -6.293861     -1.888109      4.017905
  H      -8.342700     -4.132892      4.331209
  H      -8.585285     -2.484815      4.881894
  H      -6.841207     -2.618306      6.532882
  H      -6.073694     -3.971068      5.723386
  H      -8.290781     -5.971579      5.444209
  H      -9.172620     -7.614060      7.039839
  H      -8.593902     -9.162382      8.550275
  H      -9.335498    -10.860091     10.189515
  H     -10.310443    -10.153821     12.376240
  H     -10.563623     -7.727585     12.882373
  H      -9.862271     -6.030217     11.227467
  H      -8.072379     -5.041460     10.309082
  H      -7.241370     -3.364389      8.702352
  H      -1.026485     -4.412629      5.916457
  H      -0.992845     -4.404062      7.699103
  H      -1.332159     -5.909534      6.828575
  H      -3.076525     -3.381211      6.769918
  H      -3.590087     -4.043311      8.858334
  H      -4.795417     -4.938644      7.955908
  H      -2.191897     -6.040714      9.171823
  H      -3.285910     -7.029790      8.204941
  H      -3.005842     -5.038714     11.350548
  H      -4.425839     -5.400832     13.334789
  H      -6.905548     -9.149328     13.183622
  H      -8.339062     -9.502058     15.167002
  H      -8.841781     -7.613320     16.711230
  H      -7.902833     -5.359539     16.230811
  H      -6.488152     -5.000982     14.231600
  H      -6.803689     -8.222258     11.111177
  H      -5.378631     -7.863883      9.135666
  N      -3.983009     -2.175703      4.875467
  N      -3.476958     -0.841008      4.544319
  H      -2.839577     -0.829977      3.720628
  H      -2.962869     -0.448356      5.346013
  H      -4.260090     -0.203625      4.337282
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.201861290330
  N      -2.590838     -3.889765      2.702019
  C      -2.365847     -5.111793      1.927120
  C      -2.959868     -6.300329      2.665883
  N      -4.288002     -5.934618      3.195895
  C      -5.308256     -5.831606      2.133575
  C      -6.425613     -4.913888      2.592368
  N      -5.859186     -3.742337      3.261026
  Mo     -4.039463     -3.822698      4.063962
  N      -3.670297     -4.958673      5.627525
  C      -3.897206     -6.401144      5.569957
  C      -4.720072     -6.759553      4.341407
  H      -4.447690     -6.747509      6.460332
  H      -2.932234     -6.942152      5.570072
  H      -5.775466     -6.525852      4.531872
  H      -4.646381     -7.837474      4.111717
  H      -7.015724     -4.617628      1.709470
  H      -7.121306     -5.455329      3.259900
  H      -4.820790     -5.396792      1.251797
  H      -5.692243     -6.828437      1.854718
  H      -1.289574     -5.304541      1.792196
  H      -2.792635     -5.024337      0.909270
  H      -2.319147     -6.556227      3.520068
  H      -3.023086     -7.186522      2.009942
  C      -0.561876     -2.900280      1.564876
  C      -1.955955     -2.676958      2.159237
  C      -2.914252     -1.982993      1.171899
  C      -2.525786     -0.552806      0.770915
  C      -3.658089      0.153744      0.068337
  C      -4.836700      0.477385      0.757138
  C      -5.904909      1.095206      0.115836
  C      -5.837738      1.416429     -1.251859
  C      -6.971059      2.072833     -1.937998
  C      -6.749413      3.020159     -2.952497
  C      -7.818373      3.640957     -3.596852
  C      -9.132646      3.327115     -3.241234
  C      -9.367966      2.386748     -2.235619
  C      -8.298815      1.766949     -1.590641
  C      -4.657354      1.093520     -1.940968
  C      -3.589958      0.474605     -1.292252
  C      -7.662891     -2.204992      2.443415
  C      -6.872404     -2.727233      3.645435
  C      -7.802805     -3.249376      4.759140
  C      -7.040267     -3.557058      6.049685
  C      -7.667879     -4.531258      7.010021
  C      -8.207608     -5.753749      6.581173
  C      -8.700664     -6.685554      7.490487
  C      -8.668130     -6.440383      8.874113
  C      -9.162342     -7.439587      9.844517
  C      -9.052050     -8.816140      9.579598
  C      -9.480759     -9.762464     10.510391
  C     -10.033152     -9.351985     11.726759
  C     -10.154760     -7.988258     12.001593
  C      -9.727359     -7.043792     11.070464
  C      -8.125373     -5.216921      9.303923
  C      -7.643826     -4.283033      8.389246
  C      -1.489849     -4.811683      6.826275
  C      -2.983652     -4.470069      6.846781
  C      -3.704381     -4.886244      8.153388
  C      -3.224524     -6.161003      8.872157
  C      -4.070791     -6.446298     10.086065
  C      -3.860706     -5.750000     11.284576
  C      -4.673303     -5.965803     12.394143
  C      -5.727250     -6.896520     12.351124
  C      -6.591823     -7.128489     13.528946
  C      -7.100931     -8.404210     13.813190
  C      -7.916308     -8.620329     14.922785
  C      -8.245168     -7.564769     15.773475
  C      -7.750512     -6.289917     15.501536
  C      -6.932469     -6.074634     14.393379
  C      -5.930968     -7.599041     11.151997
  C      -5.122299     -7.370333     10.040939
  H       0.089679     -3.431526      2.272744
  H      -0.097839     -1.929698      1.344793
  H      -0.600322     -3.468937      0.625146
  H      -1.791991     -1.994199      3.017528
  H      -3.915219     -1.965142      1.636651
  H      -3.017895     -2.603051      0.266568
  H      -1.637806     -0.560479      0.121889
  H      -2.239635      0.016194      1.676601
  H      -4.921250      0.244887      1.822727
  H      -6.797797      1.357620      0.685793
  H      -5.726410      3.291336     -3.220522
  H      -7.624416      4.380534     -4.375417
  H      -9.969045      3.812969     -3.745689
  H     -10.391532      2.128573     -1.957253
  H      -8.494187      1.015392     -0.823533
  H      -4.582799      1.310896     -3.007511
  H      -2.686832      0.229006     -1.855940
  H      -8.371697     -2.950495      2.055019
  H      -6.989209     -1.905256      1.627050
  H      -8.248375     -1.326031      2.746212
  H      -6.302318     -1.884893      4.063605
  H      -8.332728     -4.141578      4.392855
  H      -8.581957     -2.495403      4.947454
  H      -6.815629     -2.617250      6.577121
  H      -6.055006     -3.972488      5.763734
  H      -8.251791     -5.986662      5.513925
  H      -9.136570     -7.616100      7.121110
  H      -8.592667     -9.149338      8.647031
  H      -9.374373    -10.825368     10.288281
  H     -10.359499    -10.091152     12.460519
  H     -10.581171     -7.657957     12.949874
  H      -9.841705     -5.982029     11.292124
  H      -8.050735     -5.007151     10.372331
  H      -7.213345     -3.345490      8.752649
  H      -1.018608     -4.394267      5.925002
  H      -0.985901     -4.389896      7.707890
  H      -1.314284     -5.896095      6.833297
  H      -3.071758     -3.376813      6.781183
  H      -3.600397     -4.051229      8.865089
  H      -4.784961     -4.962290      7.951615
  H      -2.174532     -6.032906      9.179029
  H      -3.250219     -7.030607      8.198621
  H      -3.035631     -5.036201     11.352231
  H      -4.466985     -5.430470     13.322793
  H      -6.840190     -9.239888     13.164829
  H      -8.294913     -9.620958     15.127226
  H      -8.882822     -7.734649     16.642304
  H      -8.007070     -5.456247     16.154502
  H      -6.569738     -5.070531     14.177465
  H      -6.756385     -8.307361     11.075942
  H      -5.319593     -7.916271      9.114532
  N      -3.974901     -2.169105      4.885019
  N      -3.510083     -0.828876      4.526836
  H      -2.867365     -0.819420      3.708241
  H      -3.013497     -0.397175      5.319730
  H      -4.309559     -0.217233      4.298059
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.202302718438
  N      -2.632841     -3.869604      2.693446
  C      -2.429038     -5.071088      1.884430
  C      -2.998280     -6.276799      2.615876
  N      -4.313827     -5.928914      3.188916
  C      -5.364306     -5.821980      2.157586
  C      -6.474121     -4.917599      2.660558
  N      -5.896936     -3.748764      3.324449
  Mo     -4.057103     -3.827509      4.079925
  N      -3.656566     -4.975163      5.621970
  C      -3.854770     -6.421116      5.546135
  C      -4.705921     -6.773554      4.334974
  H      -4.370125     -6.796162      6.445108
  H      -2.878957     -6.940217      5.506978
  H      -5.759383     -6.556641      4.557075
  H      -4.625540     -7.847998      4.090870
  H      -7.093967     -4.618763      1.799181
  H      -7.144284     -5.472737      3.342462
  H      -4.904335     -5.372839      1.267860
  H      -5.749058     -6.817486      1.877993
  H      -1.357545     -5.259800      1.711442
  H      -2.887502     -4.964537      0.882282
  H      -2.331995     -6.549639      3.445178
  H      -3.075308     -7.148494      1.942367
  C      -0.612085     -2.850665      1.567766
  C      -2.003414     -2.642970      2.178107
  C      -2.970860     -1.935439      1.206970
  C      -2.578584     -0.506090      0.809808
  C      -3.685432      0.191977      0.058944
  C      -4.894362      0.514192      0.695016
  C      -5.932125      1.135741      0.008717
  C      -5.803635      1.461816     -1.354097
  C      -6.902021      2.128703     -2.086221
  C      -6.631024      3.076886     -3.087882
  C      -7.667046      3.709742     -3.773060
  C      -8.997257      3.407519     -3.472084
  C      -9.281742      2.466733     -2.479860
  C      -8.245565      1.834584     -1.794166
  C      -4.594644      1.136924     -1.991477
  C      -3.557857      0.514908     -1.297678
  C      -7.728912     -2.218569      2.562003
  C      -6.909903     -2.747180      3.741272
  C      -7.811593     -3.285383      4.870358
  C      -7.022094     -3.597590      6.142931
  C      -7.637825     -4.577188      7.104511
  C      -8.171209     -5.802030      6.671406
  C      -8.665524     -6.737123      7.576516
  C      -8.642810     -6.492849      8.960579
  C      -9.159054     -7.487468      9.924717
  C      -9.068139     -8.867593      9.659806
  C      -9.542021     -9.807015     10.573639
  C     -10.118624     -9.386449     11.773589
  C     -10.216046     -8.020068     12.051304
  C      -9.742931     -7.082639     11.137766
  C      -8.099560     -5.269324      9.394982
  C      -7.614086     -4.333280      8.484915
  C      -1.463757     -4.836163      6.803298
  C      -2.956671     -4.493705      6.837663
  C      -3.670946     -4.914008      8.145854
  C      -3.180645     -6.183241      8.866460
  C      -4.024099     -6.465875     10.083898
  C      -3.832504     -5.747267     11.273867
  C      -4.645088     -5.963660     12.384157
  C      -5.680636     -6.915811     12.349816
  C      -6.550383     -7.143993     13.524217
  C      -7.025964     -8.430030     13.832055
  C      -7.857987     -8.643787     14.928819
  C      -8.239329     -7.575060     15.741813
  C      -7.775901     -6.289332     15.447808
  C      -6.940649     -6.076922     14.352441
  C      -5.866181     -7.639302     11.160116
  C      -5.056704     -7.411702     10.048669
  H       0.043243     -3.403673      2.256634
  H      -0.147667     -1.875279      1.372140
  H      -0.659641     -3.393843      0.612297
  H      -1.838179     -1.981426      3.052714
  H      -3.968771     -1.918096      1.681837
  H      -3.087788     -2.551959      0.300204
  H      -1.667710     -0.516564      0.191863
  H      -2.327269      0.071188      1.721022
  H      -5.026905      0.280777      1.755570
  H      -6.848756      1.398538      0.540060
  H      -5.596206      3.339905     -3.313225
  H      -7.434815      4.450038     -4.540777
  H      -9.807778      3.903170     -4.008171
  H     -10.317618      2.217698     -2.244021
  H      -8.479215      1.082885     -1.037572
  H      -4.472257      1.356956     -3.053168
  H      -2.630830      0.269480     -1.821836
  H      -8.435456     -2.967335      2.175258
  H      -7.074109     -1.899119      1.738193
  H      -8.319912     -1.350574      2.889506
  H      -6.338914     -1.903678      4.156961
  H      -8.339862     -4.179280      4.507340
  H      -8.593728     -2.541058      5.080264
  H      -6.787484     -2.661015      6.670928
  H      -6.044187     -4.009966      5.835525
  H      -8.209905     -6.033078      5.603526
  H      -9.098457     -7.667106      7.201670
  H      -8.592797     -9.210514      8.739475
  H      -9.453786    -10.872342     10.348882
  H     -10.483361    -10.119021     12.491427
  H     -10.661763     -7.680369     12.986565
  H      -9.844798     -6.017953     11.359564
  H      -8.029421     -5.060004     10.463672
  H      -7.183262     -3.397768      8.851085
  H      -1.002554     -4.416351      5.897890
  H      -0.953584     -4.411983      7.680372
  H      -1.284756     -5.920365      6.808660
  H      -3.041654     -3.399568      6.776186
  H      -3.579226     -4.076505      8.856310
  H      -4.750093     -5.004167      7.943186
  H      -2.129451     -6.049265      9.168313
  H      -3.206829     -7.054950      8.195459
  H      -3.022500     -5.015249     11.333755
  H      -4.455368     -5.408781     13.305679
  H      -6.730646     -9.274512     13.207571
  H      -8.213715     -9.653053     15.149837
  H      -8.892190     -7.742666     16.599433
  H      -8.073671     -5.445913     16.071340
  H      -6.604230     -5.065129     14.116790
  H      -6.681865     -8.360199     11.089379
  H      -5.240301     -7.973717      9.128064
  N      -3.987436     -2.177600      4.908089
  N      -3.621750     -0.821164      4.529008
  H      -2.976633     -0.780889      3.713184
  H      -3.157336     -0.333742      5.310203
  H      -4.460196     -0.265878      4.286803
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.202827113694
  N      -2.644276     -3.870021      2.680857
  C      -2.453530     -5.067751      1.864336
  C      -3.008568     -6.274735      2.604658
  N      -4.316621     -5.927925      3.197681
  C      -5.383356     -5.831982      2.180960
  C      -6.488777     -4.929841      2.695743
  N      -5.907936     -3.752838      3.343108
  Mo     -4.057353     -3.822199      4.077850
  N      -3.641272     -4.959185      5.622050
  C      -3.823095     -6.408376      5.551752
  C      -4.685958     -6.772424      4.352373
  H      -4.324717     -6.785613      6.457561
  H      -2.841989     -6.917460      5.503203
  H      -5.738747     -6.563028      4.588018
  H      -4.600552     -7.847241      4.111478
  H      -7.125169     -4.641413      1.843237
  H      -7.143914     -5.483822      3.392574
  H      -4.937889     -5.385664      1.282072
  H      -5.767616     -6.830880      1.912477
  H      -1.384946     -5.255309      1.670825
  H      -2.931195     -4.960833      0.870491
  H      -2.328897     -6.546465      3.423736
  H      -3.094957     -7.146905      1.932451
  C      -0.622440     -2.856631      1.555419
  C      -2.010275     -2.643800      2.170739
  C      -2.978346     -1.929757      1.204979
  C      -2.582871     -0.501808      0.808580
  C      -3.681877      0.197490      0.047711
  C      -4.895705      0.523091      0.671204
  C      -5.926140      1.146182     -0.025771
  C      -5.785227      1.469621     -1.387425
  C      -6.876216      2.138207     -2.129883
  C      -6.594150      3.080864     -3.134240
  C      -7.623130      3.714980     -3.829298
  C      -8.957224      3.419380     -3.536371
  C      -9.252809      2.483882     -2.542000
  C      -8.223658      1.850679     -1.846126
  C      -4.571383      1.140412     -2.012255
  C      -3.541842      0.517423     -1.307724
  C      -7.752873     -2.230272      2.590056
  C      -6.921610     -2.753084      3.764783
  C      -7.810954     -3.283938      4.908161
  C      -7.009213     -3.587447      6.177835
  C      -7.619972     -4.559786      7.151872
  C      -8.154346     -5.787245      6.730604
  C      -8.648225     -6.713294      7.645573
  C      -8.622983     -6.456850      9.027695
  C      -9.144198     -7.439545     10.001307
  C      -9.064556     -8.822441      9.750535
  C      -9.548520     -9.749961     10.673283
  C     -10.123717     -9.314846     11.868212
  C     -10.209601     -7.945339     12.131689
  C      -9.725319     -7.019611     11.209857
  C      -8.075550     -5.232471      9.449993
  C      -7.590734     -4.305644      8.530831
  C      -1.454307     -4.797869      6.811872
  C      -2.949446     -4.469768      6.838748
  C      -3.667983     -4.897506      8.142133
  C      -3.161524     -6.155648      8.869993
  C      -4.017194     -6.461576     10.073194
  C      -3.871734     -5.734656     11.263965
  C      -4.693647     -5.979130     12.361221
  C      -5.693281     -6.966863     12.311988
  C      -6.570464     -7.225823     13.473569
  C      -7.000836     -8.529736     13.777268
  C      -7.837109     -8.773839     14.864283
  C      -8.266433     -7.718111     15.672076
  C      -7.848749     -6.414732     15.381159
  C      -7.010242     -6.172209     14.294554
  C      -5.833691     -7.698123     11.121841
  C      -5.013883     -7.443969     10.023736
  H       0.029244     -3.422209      2.237231
  H      -0.149426     -1.883613      1.365993
  H      -0.679251     -3.391545      0.596180
  H      -1.842293     -1.990935      3.049438
  H      -3.973584     -1.910704      1.683984
  H      -3.101648     -2.544754      0.298305
  H      -1.666461     -0.513576      0.201194
  H      -2.340671      0.077408      1.721141
  H      -5.039388      0.290768      1.730224
  H      -6.846892      1.411756      0.496292
  H      -5.556565      3.339093     -3.353992
  H      -7.382198      4.450950     -4.598609
  H      -9.762073      3.915924     -4.080343
  H     -10.291589      2.239512     -2.312638
  H      -8.466187      1.102727     -1.088422
  H      -4.439288      1.356903     -3.072829
  H      -2.611661      0.267392     -1.823007
  H      -8.458569     -2.981711      2.209820
  H      -7.106136     -1.908718      1.760941
  H      -8.345948     -1.364077      2.920819
  H      -6.349747     -1.905398      4.171244
  H      -8.341408     -4.180543      4.556860
  H      -8.592942     -2.537828      5.119842
  H      -6.768469     -2.646781      6.697089
  H      -6.034101     -4.004925      5.865147
  H      -8.196532     -6.026075      5.664927
  H      -9.083578     -7.644100      7.278771
  H      -8.589921     -9.178176      8.835113
  H      -9.468582    -10.817963     10.459296
  H     -10.497949    -10.038436     12.592260
  H     -10.656349     -7.592570     13.061509
  H      -9.818159     -5.952617     11.421650
  H      -8.001477     -5.014837     10.516580
  H      -7.156944     -3.369236      8.887938
  H      -0.993940     -4.377731      5.905716
  H      -0.953260     -4.362567      7.688129
  H      -1.263105     -5.879694      6.824271
  H      -3.044425     -3.376282      6.775477
  H      -3.599888     -4.056613      8.850446
  H      -4.742174     -5.010141      7.928984
  H      -2.119375     -6.000139      9.186619
  H      -3.159845     -7.025441      8.197283
  H      -3.089812     -4.974411     11.335765
  H      -4.540565     -5.416391     13.283720
  H      -6.666674     -9.363267     13.156955
  H      -8.156709     -9.796412     15.083282
  H      -8.921334     -7.909161     16.523257
  H      -8.184302     -5.581460     16.001149
  H      -6.706321     -5.147573     14.063215
  H      -6.621420     -8.448270     11.040701
  H      -5.160011     -8.014615      9.102853
  N      -3.987481     -2.160899      4.885865
  N      -3.680371     -0.803075      4.464658
  H      -3.040456     -0.756970      3.644684
  H      -3.233659     -0.273257      5.230652
  H      -4.543092     -0.290188      4.213484
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.203552994816
  N      -2.673460     -3.854579      2.661091
  C      -2.513911     -5.044731      1.828333
  C      -3.054540     -6.252400      2.577162
  N      -4.344522     -5.896922      3.208787
  C      -5.440711     -5.801122      2.221198
  C      -6.529090     -4.898168      2.766287
  N      -5.933248     -3.716503      3.393722
  Mo     -4.062480     -3.793021      4.080450
  N      -3.620647     -4.927274      5.621054
  C      -3.792217     -6.379455      5.551459
  C      -4.679766     -6.746991      4.372216
  H      -4.276455     -6.755867      6.466971
  H      -2.809275     -6.883933      5.485250
  H      -5.727919     -6.541619      4.634931
  H      -4.596721     -7.820918      4.127150
  H      -7.193658     -4.614334      1.934110
  H      -7.160513     -5.450175      3.486580
  H      -5.018310     -5.356139      1.309961
  H      -5.833093     -6.800462      1.964824
  H      -1.452505     -5.235450      1.598674
  H      -3.023350     -4.929336      0.850196
  H      -2.354814     -6.530022      3.377570
  H      -3.167845     -7.122389      1.906028
  C      -0.632360     -2.857039      1.557628
  C      -2.023034     -2.632484      2.159828
  C      -2.978202     -1.911106      1.186623
  C      -2.578257     -0.482791      0.799702
  C      -3.661815      0.215315      0.017053
  C      -4.891246      0.535015      0.611469
  C      -5.910534      1.148622     -0.111539
  C      -5.741262      1.468327     -1.470205
  C      -6.822382      2.123064     -2.239388
  C      -6.526852      3.061677     -3.244256
  C      -7.546144      3.680235     -3.967235
  C      -8.883198      3.372133     -3.703696
  C      -9.192048      2.439715     -2.709897
  C      -8.172742      1.822842     -1.985252
  C      -4.510179      1.146805     -2.064866
  C      -3.492429      0.532562     -1.334880
  C      -7.790701     -2.185533      2.686365
  C      -6.936612     -2.717573      3.841118
  C      -7.804520     -3.242156      5.005515
  C      -6.978384     -3.550106      6.260705
  C      -7.581310     -4.517045      7.248486
  C      -8.117353     -5.746154      6.838682
  C      -8.611590     -6.662800      7.764095
  C      -8.583812     -6.393301      9.144468
  C      -9.119737     -7.360118     10.125331
  C      -9.061224     -8.744369      9.888484
  C      -9.569004     -9.655245     10.817300
  C     -10.148159     -9.202649     12.003968
  C     -10.214526     -7.830694     12.251643
  C      -9.704073     -6.920815     11.324973
  C      -8.029215     -5.170736      9.554919
  C      -7.543132     -4.254539      8.626241
  C      -1.447118     -4.749947      6.834062
  C      -2.944582     -4.436671      6.844742
  C      -3.677295     -4.880821      8.135105
  C      -3.151545     -6.125605      8.872700
  C      -4.028699     -6.470413     10.049354
  C      -3.969217     -5.726447     11.235525
  C      -4.804695     -6.018436     12.310394
  C      -5.729575     -7.073365     12.243244
  C      -6.605049     -7.393016     13.390651
  C      -6.920304     -8.725201     13.707463
  C      -7.730770     -9.026110     14.800977
  C      -8.246564     -8.000130     15.602010
  C      -7.949833     -6.670049     15.292268
  C      -7.136483     -6.370706     14.199156
  C      -5.785721     -7.821238     11.057879
  C      -4.954481     -7.518286      9.980710
  H       0.004112     -3.439623      2.239696
  H      -0.142340     -1.889704      1.380069
  H      -0.690287     -3.382965      0.593141
  H      -1.862191     -1.990746      3.045882
  H      -3.977857     -1.894234      1.654998
  H      -3.091918     -2.521817      0.276139
  H      -1.646748     -0.488594      0.218512
  H      -2.360142      0.098409      1.718179
  H      -5.060278      0.302995      1.666900
  H      -6.845251      1.409013      0.387601
  H      -5.487515      3.329558     -3.442868
  H      -7.294881      4.413111     -4.735852
  H      -9.680125      3.855930     -4.270111
  H     -10.232945      2.184513     -2.503769
  H      -8.425281      1.076338     -1.229646
  H      -4.355157      1.359245     -3.123040
  H      -2.550084      0.284770     -1.828577
  H      -8.503801     -2.931610      2.312815
  H      -7.159252     -1.855286      1.848596
  H      -8.377166     -1.323122      3.034632
  H      -6.353696     -1.872302      4.238163
  H      -8.350210     -4.134636      4.667810
  H      -8.576435     -2.488590      5.232914
  H      -6.718447     -2.610884      6.774468
  H      -6.013357     -3.978307      5.928966
  H      -8.164372     -5.992167      5.775148
  H      -9.050741     -7.594369      7.404712
  H      -8.585579     -9.115499      8.979218
  H      -9.503815    -10.725432     10.615164
  H     -10.543951     -9.914774     12.732016
  H     -10.669653     -7.461268     13.171325
  H      -9.780221     -5.851935     11.526031
  H      -7.951589     -4.945154     10.619765
  H      -7.106728     -3.316555      8.975192
  H      -0.981448     -4.327720      5.931031
  H      -0.960935     -4.303896      7.713496
  H      -1.242826     -5.829183      6.853457
  H      -3.050726     -3.343535      6.785714
  H      -3.643077     -4.038247      8.843592
  H      -4.744247     -5.021942      7.901360
  H      -2.124908     -5.937839      9.217638
  H      -3.102499     -6.990620      8.196686
  H      -3.242932     -4.915102     11.323921
  H      -4.718654     -5.441109     13.231381
  H      -6.508402     -9.532999     13.098099
  H      -7.954841    -10.068021     15.035885
  H      -8.878294     -8.234836     16.460764
  H      -8.355961     -5.860447     15.906262
  H      -6.917939     -5.327092     13.959481
  H      -6.513449     -8.628312     10.967626
  H      -5.028498     -8.107901      9.064680
  N      -3.966421     -2.119357      4.868708
  N      -3.763868     -0.765487      4.368048
  H      -3.151554     -0.713899      3.527262
  H      -3.337597     -0.171283      5.097641
  H      -4.668484     -0.332766      4.117488
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.204222223889
  N      -2.690298     -3.872563      2.624632
  C      -2.556556     -5.056188      1.779131
  C      -3.082596     -6.265779      2.534347
  N      -4.355180     -5.905750      3.199791
  C      -5.477290     -5.805878      2.239801
  C      -6.551797     -4.906080      2.814557
  N      -5.944074     -3.723685      3.429227
  Mo     -4.054336     -3.803362      4.066473
  N      -3.582323     -4.939249      5.598572
  C      -3.750178     -6.392639      5.529795
  C      -4.660198     -6.761651      4.368628
  H      -4.219020     -6.765966      6.454330
  H      -2.767604     -6.895485      5.447635
  H      -5.702347     -6.559382      4.655403
  H      -4.579984     -7.833975      4.116995
  H      -7.240720     -4.621030      2.002650
  H      -7.161628     -5.460208      3.552254
  H      -5.077314     -5.357634      1.319943
  H      -5.875353     -6.805034      1.990311
  H      -1.501912     -5.246211      1.519739
  H      -3.092277     -4.932914      0.815805
  H      -2.365606     -6.546718      3.318009
  H      -3.218965     -7.134080      1.865612
  C      -0.631690     -2.885820      1.545006
  C      -2.026464     -2.653174      2.129258
  C      -2.965926     -1.925464      1.146653
  C      -2.561336     -0.493497      0.778376
  C      -3.642465      0.218536      0.005064
  C      -4.870287      0.532666      0.604182
  C      -5.890042      1.155310     -0.112224
  C      -5.721589      1.490755     -1.467609
  C      -6.804356      2.152770     -2.229277
  C      -6.509600      3.102770     -3.223768
  C      -7.530077      3.727147     -3.941478
  C      -8.867287      3.413399     -3.683849
  C      -9.175318      2.469347     -2.700696
  C      -8.154841      1.847129     -1.980746
  C      -4.490389      1.176804     -2.065935
  C      -3.472728      0.552369     -1.343120
  C      -7.806061     -2.178263      2.770790
  C      -6.934628     -2.727004      3.904969
  C      -7.787095     -3.256366      5.077896
  C      -6.945872     -3.578380      6.318435
  C      -7.548746     -4.550690      7.303047
  C      -8.078296     -5.778838      6.884253
  C      -8.577526     -6.700038      7.802700
  C      -8.561319     -6.435461      9.184576
  C      -9.109490     -7.407518     10.153135
  C      -9.043469     -8.790651      9.912045
  C      -9.568040     -9.705933     10.827171
  C     -10.171548     -9.260160     12.005167
  C     -10.243802     -7.889420     12.257612
  C      -9.716343     -6.974180     11.344177
  C      -8.012717     -5.214366      9.604531
  C      -7.520641     -4.293933      8.682566
  C      -1.416354     -4.754191      6.822959
  C      -2.913545     -4.440774      6.822627
  C      -3.654973     -4.872466      8.112905
  C      -3.120701     -6.096131      8.879316
  C      -4.010523     -6.438299     10.046800
  C      -4.016073     -5.647618     11.202914
  C      -4.867967     -5.934001     12.265899
  C      -5.743080     -7.031033     12.217311
  C      -6.636542     -7.343196     13.352569
  C      -6.905915     -8.675466     13.714686
  C      -7.732871     -8.969762     14.797795
  C      -8.308787     -7.937392     15.542348
  C      -8.057695     -6.607993     15.186919
  C      -7.228734     -6.315159     14.103977
  C      -5.732365     -7.827536     11.063379
  C      -4.885855     -7.529877      9.996948
  H      -0.009443     -3.476871      2.231793
  H      -0.129831     -1.922878      1.376486
  H      -0.682800     -3.407039      0.578081
  H      -1.876264     -2.017356      3.020128
  H      -3.972386     -1.914443      1.598705
  H      -3.064734     -2.526593      0.228372
  H      -1.626418     -0.490032      0.204172
  H      -2.345585      0.077395      1.704757
  H      -5.039049      0.289859      1.657802
  H      -6.824031      1.411739      0.390070
  H      -5.470403      3.375444     -3.418165
  H      -7.279307      4.468694     -4.701538
  H      -9.665052      3.901342     -4.246523
  H     -10.216268      2.209192     -2.499164
  H      -8.406890      1.091489     -1.234432
  H      -4.335244      1.401760     -3.122168
  H      -2.530718      0.309832     -1.840048
  H      -8.526210     -2.917699      2.397307
  H      -7.186525     -1.836570      1.928213
  H      -8.386756     -1.320699      3.138377
  H      -6.340154     -1.889190      4.301233
  H      -8.344965     -4.142981      4.742813
  H      -8.550427     -2.499780      5.322795
  H      -6.672712     -2.645969      6.837497
  H      -5.988739     -4.011712      5.971725
  H      -8.117570     -6.020268      5.818979
  H      -9.012214     -7.631096      7.435698
  H      -8.551479     -9.156921      9.008599
  H      -9.496276    -10.775525     10.622816
  H     -10.581007     -9.977200     12.722722
  H     -10.716903     -7.524783     13.171017
  H      -9.794501     -5.906583     11.549819
  H      -7.943993     -4.993568     10.671228
  H      -7.091806     -3.355070      9.039614
  H      -0.945510     -4.344605      5.917255
  H      -0.934370     -4.295098      7.697966
  H      -1.211193     -5.832771      6.859072
  H      -3.020678     -3.348131      6.754757
  H      -3.636878     -4.017175      8.806546
  H      -4.718275     -5.030179      7.872346
  H      -2.103306     -5.883199      9.237201
  H      -3.043855     -6.972035      8.219830
  H      -3.330850     -4.799715     11.277061
  H      -4.835365     -5.316584     13.163329
  H      -6.443037     -9.486134     13.151016
  H      -7.919976    -10.010592     15.069727
  H      -8.953118     -8.166271     16.392688
  H      -8.513598     -5.794662     15.755221
  H      -7.047616     -5.273584     13.826788
  H      -6.421823     -8.669303     10.990221
  H      -4.906964     -8.158225      9.104655
  N      -3.938312     -2.127192      4.851059
  N      -3.833163     -0.777245      4.298600
  H      -3.258733     -0.714618      3.431928
  H      -3.417190     -0.140251      4.996214
  H      -4.772487     -0.412317      4.069868
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.204921876750
  N      -2.737783     -3.854721      2.602214
  C      -2.639677     -5.025945      1.735185
  C      -3.153355     -6.241893      2.487925
  N      -4.401062     -5.877880      3.197224
  C      -5.552929     -5.753002      2.275235
  C      -6.605492     -4.860455      2.900561
  N      -5.976053     -3.690337      3.516726
  Mo     -4.061753     -3.786460      4.079518
  N      -3.552385     -4.947853      5.581498
  C      -3.730459     -6.399052      5.499400
  C      -4.676495     -6.749285      4.361803
  H      -4.174644     -6.777326      6.434134
  H      -2.753868     -6.905306      5.383840
  H      -5.707258     -6.544664      4.681572
  H      -4.609835     -7.817096      4.089310
  H      -7.321692     -4.556741      2.119174
  H      -7.191863     -5.426242      3.649238
  H      -5.180016     -5.290280      1.351654
  H      -5.963186     -6.746262      2.020997
  H      -1.594704     -5.215696      1.440681
  H      -3.204300     -4.883205      0.792026
  H      -2.417555     -6.537472      3.247586
  H      -3.321641     -7.101221      1.815615
  C      -0.651333     -2.872728      1.573277
  C      -2.061466     -2.635446      2.115710
  C      -2.971744     -1.913912      1.100320
  C      -2.563082     -0.478417      0.748068
  C      -3.630487      0.233905     -0.044120
  C      -4.869156      0.544784      0.533773
  C      -5.875865      1.167576     -0.199827
  C      -5.682362      1.507625     -1.550400
  C      -6.751293      2.168929     -2.330657
  C      -6.439355      3.124040     -3.314847
  C      -7.446646      3.747544     -4.051125
  C      -8.787343      3.428065     -3.822512
  C      -9.112164      2.479348     -2.849239
  C      -8.104960      1.858154     -2.110759
  C      -4.439562      1.198921     -2.126718
  C      -3.435380      0.573245     -1.387353
  C      -7.835828     -2.114259      2.948284
  C      -6.943696     -2.700557      4.045858
  C      -7.775652     -3.250599      5.221041
  C      -6.915495     -3.607476      6.434841
  C      -7.518070     -4.593849      7.405147
  C      -8.047133     -5.814216      6.965028
  C      -8.552354     -6.749511      7.865332
  C      -8.543546     -6.507667      9.250384
  C      -9.103013     -7.495818     10.197165
  C      -9.018611     -8.877000      9.942587
  C      -9.557161     -9.806704     10.833625
  C     -10.193484     -9.378429     12.001892
  C     -10.279870     -8.010773     12.270638
  C      -9.738372     -7.080792     11.380628
  C      -7.996679     -5.293907      9.691955
  C      -7.497226     -4.359091      8.786917
  C      -1.380537     -4.792340      6.797160
  C      -2.873510     -4.456810      6.803337
  C      -3.616670     -4.876983      8.097012
  C      -3.089951     -6.100075      8.869863
  C      -3.986701     -6.434139     10.034291
  C      -4.034822     -5.607503     11.164893
  C      -4.896530     -5.884324     12.222723
  C      -5.738444     -7.008585     12.194761
  C      -6.643671     -7.311372     13.323942
  C      -6.882147     -8.639678     13.720168
  C      -7.720329     -8.926511     14.796594
  C      -8.338400     -7.891014     15.498544
  C      -8.117740     -6.565950     15.110081
  C      -7.277038     -6.279899     14.034992
  C      -5.683637     -7.840610     11.066221
  C      -4.828463     -7.552248     10.004821
  H      -0.049402     -3.460587      2.281347
  H      -0.143645     -1.911433      1.414633
  H      -0.672000     -3.397930      0.606376
  H      -1.940950     -1.994924      3.008600
  H      -3.996030     -1.909663      1.513535
  H      -3.033151     -2.511184      0.175817
  H      -1.612930     -0.465977      0.197108
  H      -2.367227      0.089936      1.680959
  H      -5.055882      0.303751      1.584720
  H      -6.818815      1.423051      0.285639
  H      -5.397642      3.401566     -3.486228
  H      -7.182784      4.493070     -4.802908
  H      -9.574950      3.914934     -4.399778
  H     -10.155907      2.214887     -2.669936
  H      -8.369603      1.099120     -1.372327
  H      -4.264460      1.429442     -3.178911
  H      -2.482990      0.336082     -1.866677
  H      -8.569261     -2.839239      2.570010
  H      -7.232192     -1.753429      2.101552
  H      -8.403260     -1.264396      3.350678
  H      -6.331614     -1.880087      4.451563
  H      -8.351117     -4.124147      4.878339
  H      -8.525092     -2.493872      5.499322
  H      -6.621746     -2.691071      6.969611
  H      -5.971754     -4.043425      6.062671
  H      -8.082185     -6.037994      5.896305
  H      -8.988176     -7.672861      7.482402
  H      -8.504165     -9.228696      9.045507
  H      -9.471598    -10.874516     10.619857
  H     -10.613416    -10.107494     12.700741
  H     -10.771711     -7.661994     13.180820
  H      -9.825508     -6.015363     11.598442
  H      -7.933410     -5.091748     10.761810
  H      -7.069014     -3.426995      9.162018
  H      -0.907306     -4.394229      5.888737
  H      -0.886269     -4.336664      7.667816
  H      -1.190934     -5.873808      6.838083
  H      -2.966476     -3.363386      6.735873
  H      -3.590643     -4.018044      8.786837
  H      -4.681993     -5.026090      7.859190
  H      -2.072016     -5.887513      9.232846
  H      -3.009199     -6.981200      8.216003
  H      -3.376536     -4.736882     11.224142
  H      -4.896270     -5.238069     13.101912
  H      -6.384188     -9.452339     13.190452
  H      -7.881984     -9.963389     15.096118
  H      -8.991699     -8.114431     16.343181
  H      -8.607744     -5.750779     15.644443
  H      -7.124569     -5.243735     13.727514
  H      -6.347499     -8.703999     11.010210
  H      -4.816417     -8.208583      9.131333
  N      -3.899567     -2.121835      4.881176
  N      -3.909226     -0.771338      4.307053
  H      -3.375587     -0.683148      3.417410
  H      -3.507519     -0.101971      4.978842
  H      -4.880266     -0.476410      4.107815
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.205443583699
  N      -2.758552     -3.877615      2.568215
  C      -2.686919     -5.044609      1.691761
  C      -3.181341     -6.263445      2.453209
  N      -4.410410     -5.902697      3.194313
  C      -5.583108     -5.769260      2.300649
  C      -6.625318     -4.882419      2.953009
  N      -5.985940     -3.717035      3.567821
  Mo     -4.053537     -3.812694      4.071609
  N      -3.515952     -4.968666      5.562764
  C      -3.687178     -6.420153      5.480373
  C      -4.659077     -6.774475      4.363800
  H      -4.102821     -6.805863      6.425338
  H      -2.710615     -6.918108      5.336792
  H      -5.682290     -6.572201      4.706339
  H      -4.593347     -7.840921      4.086598
  H      -7.357453     -4.573195      2.188577
  H      -7.196448     -5.455641      3.707940
  H      -5.232295     -5.300707      1.371973
  H      -6.000078     -6.760153      2.047885
  H      -1.649726     -5.232591      1.371877
  H      -3.274463     -4.893743      0.765653
  H      -2.427259     -6.557335      3.195008
  H      -3.365454     -7.122504      1.785005
  C      -0.670380     -2.903904      1.542089
  C      -2.082000     -2.659126      2.075421
  C      -2.981743     -1.935473      1.053702
  C      -2.564108     -0.497208      0.717248
  C      -3.628387      0.231507     -0.066000
  C      -4.858364      0.553870      0.524194
  C      -5.859723      1.198512     -0.196281
  C      -5.669948      1.548402     -1.545603
  C      -6.732349      2.233077     -2.313571
  C      -6.411283      3.200964     -3.281391
  C      -7.412851      3.847828     -4.005179
  C      -8.757082      3.540133     -3.778621
  C      -9.090705      2.579851     -2.820342
  C      -8.089014      1.934640     -2.095166
  C      -4.436746      1.227313     -2.134979
  C      -3.437307      0.581102     -1.408255
  C      -7.856253     -2.136609      3.062477
  C      -6.944066     -2.740222      4.135612
  C      -7.757029     -3.310225      5.312259
  C      -6.876928     -3.686417      6.505690
  C      -7.474896     -4.684202      7.464870
  C      -7.985930     -5.909649      7.008231
  C      -8.503116     -6.853389      7.891458
  C      -8.526178     -6.616440      9.277256
  C      -9.098543     -7.617004     10.204229
  C      -8.984319     -8.997146      9.944385
  C      -9.539735     -9.938942     10.808550
  C     -10.222605     -9.523157     11.955744
  C     -10.334198     -8.157587     12.233420
  C      -9.777381     -7.216247     11.369029
  C      -7.998559     -5.396814      9.737190
  C      -7.486208     -4.452543      8.847175
  C      -1.340328     -4.810687      6.766581
  C      -2.831909     -4.461761      6.775961
  C      -3.570426     -4.856741      8.080601
  C      -3.044603     -6.068045      8.873047
  C      -3.948671     -6.380873     10.037892
  C      -4.032209     -5.511723     11.136293
  C      -4.909760     -5.763347     12.187891
  C      -5.733767     -6.904193     12.185760
  C      -6.668790     -7.172825     13.300306
  C      -6.904534     -8.487042     13.742993
  C      -7.779403     -8.742786     14.797764
  C      -8.439214     -7.690085     15.429791
  C      -8.219217     -6.378342     14.997839
  C      -7.341184     -6.122549     13.945921
  C      -5.639120     -7.779405     11.090681
  C      -4.768248     -7.516504     10.035943
  H      -0.076970     -3.491020      2.256269
  H      -0.158480     -1.944595      1.387627
  H      -0.680603     -3.428976      0.576318
  H      -1.966795     -2.009889      2.962726
  H      -4.011112     -1.932286      1.453958
  H      -3.033203     -2.523291      0.122713
  H      -1.615746     -0.486729      0.159695
  H      -2.357422      0.059607      1.654372
  H      -5.038578      0.309594      1.575932
  H      -6.795419      1.463858      0.298328
  H      -5.366243      3.468784     -3.449636
  H      -7.142256      4.602832     -4.745248
  H      -9.540702      4.045297     -4.345792
  H     -10.137522      2.325795     -2.642033
  H      -8.360194      1.168236     -1.366643
  H      -4.265671      1.467682     -3.186082
  H      -2.490417      0.337863     -1.895232
  H      -8.594162     -2.859937      2.685084
  H      -7.268087     -1.764860      2.209396
  H      -8.419656     -1.293630      3.487746
  H      -6.328163     -1.926851      4.550340
  H      -8.337458     -4.179206      4.963922
  H      -8.502224     -2.559485      5.616079
  H      -6.579587     -2.778575      7.052191
  H      -5.938243     -4.113767      6.111483
  H      -7.994448     -6.132258      5.937302
  H      -8.922951     -7.782122      7.497047
  H      -8.436358     -9.335816      9.061910
  H      -9.433943    -11.005215     10.590917
  H     -10.654638    -10.260569     12.633326
  H     -10.853333     -7.822921     13.133316
  H      -9.884618     -6.151308     11.590159
  H      -7.960562     -5.198603     10.809655
  H      -7.072482     -3.517518      9.236674
  H      -0.869006     -4.433704      5.849143
  H      -0.834696     -4.345482      7.625701
  H      -1.162459     -5.893321      6.825531
  H      -2.914677     -3.369521      6.692420
  H      -3.541434     -3.985695      8.755273
  H      -4.636666     -5.007067      7.849416
  H      -2.026263     -5.848173      9.238222
  H      -2.958924     -6.961753      8.235133
  H      -3.391717     -4.625485     11.174590
  H      -4.937356     -5.082148     13.042207
  H      -6.378033     -9.314735     13.265588
  H      -7.941119     -9.770099     15.131061
  H      -9.122798     -7.890698     16.255955
  H      -8.739737     -5.549675     15.478155
  H      -7.194851     -5.098308     13.598311
  H      -6.288896     -8.655399     11.052118
  H      -4.730192     -8.204438      9.185414
  N      -3.857231     -2.141688      4.853441
  N      -3.965026     -0.800393      4.243578
  H      -3.451813     -0.713462      3.344596
  H      -3.588254     -0.090046      4.886200
  H      -4.954186     -0.567265      4.045541
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.205848065970
  N      -2.795105     -3.855675      2.574237
  C      -2.751072     -5.016946      1.687953
  C      -3.242225     -6.235631      2.452655
  N      -4.456758     -5.869508      3.213674
  C      -5.639381     -5.718146      2.338766
  C      -6.666439     -4.828952      3.012770
  N      -6.010144     -3.674902      3.631725
  Mo     -4.067901     -3.786155      4.095000
  N      -3.520273     -4.953485      5.570564
  C      -3.702240     -6.402044      5.483564
  C      -4.698375     -6.741519      4.383296
  H      -4.098386     -6.794205      6.434308
  H      -2.732534     -6.904515      5.313619
  H      -5.713548     -6.529160      4.742216
  H      -4.646897     -7.807434      4.100561
  H      -7.405063     -4.507721      2.259601
  H      -7.233395     -5.405789      3.767668
  H      -5.298931     -5.244671      1.408917
  H      -6.068571     -6.702343      2.082698
  H      -1.721696     -5.211662      1.348935
  H      -3.353788     -4.852694      0.775078
  H      -2.478989     -6.536051      3.182126
  H      -3.441456     -7.091214      1.784588
  C      -0.691401     -2.892374      1.575079
  C      -2.113217     -2.640979      2.080305
  C      -2.994157     -1.927047      1.035791
  C      -2.581107     -0.482125      0.718584
  C      -3.630164      0.241266     -0.090193
  C      -4.870850      0.570709      0.475708
  C      -5.858269      1.209093     -0.267186
  C      -5.644068      1.545561     -1.615858
  C      -6.691429      2.223179     -2.409331
  C      -6.353409      3.184161     -3.378034
  C      -7.341169      3.824458     -4.124693
  C      -8.688308      3.516826     -3.919975
  C      -9.038690      2.563720     -2.960758
  C      -8.050893      1.924903     -2.213013
  C      -4.400659      1.218435     -2.181041
  C      -3.414869      0.578983     -1.431535
  C      -7.869702     -2.074368      3.170270
  C      -6.956803     -2.704307      4.227293
  C      -7.766269     -3.288877      5.398823
  C      -6.880426     -3.688643      6.580879
  C      -7.478669     -4.694918      7.529178
  C      -7.971600     -5.924952      7.060305
  C      -8.494186     -6.876093      7.931131
  C      -8.542571     -6.641845      9.317091
  C      -9.109647     -7.654518     10.234536
  C      -8.973013     -9.030960      9.968540
  C      -9.519736     -9.985101     10.824638
  C     -10.215924     -9.584014     11.968891
  C     -10.350118     -8.221835     12.252292
  C      -9.802540     -7.269276     11.395920
  C      -8.038446     -5.415109      9.789158
  C      -7.519257     -4.463643      8.911095
  C      -1.325261     -4.823646      6.735439
  C      -2.812588     -4.456494      6.774320
  C      -3.530063     -4.852178      8.090648
  C      -3.004193     -6.074928      8.863876
  C      -3.904075     -6.398275     10.030151
  C      -3.995492     -5.532088     11.131256
  C      -4.873873     -5.791461     12.180097
  C      -5.692558     -6.936487     12.173178
  C      -6.640854     -7.202275     13.276809
  C      -6.889024     -8.515047     13.714434
  C      -7.784442     -8.767505     14.752140
  C      -8.453732     -7.712605     15.372933
  C      -8.219320     -6.401577     14.948473
  C      -7.321193     -6.149180     13.913293
  C      -5.587995     -7.810025     11.076748
  C      -4.714963     -7.540218     10.025212
  H      -0.112164     -3.470590      2.308040
  H      -0.177114     -1.934330      1.420645
  H      -0.679916     -3.427356      0.615107
  H      -2.016898     -1.979413      2.959603
  H      -4.034529     -1.934232      1.406971
  H      -3.012925     -2.508820      0.099751
  H      -1.620079     -0.464066      0.181268
  H      -2.398553      0.069963      1.662855
  H      -5.068319      0.338302      1.526677
  H      -6.802810      1.479476      0.208484
  H      -5.306059      3.451425     -3.528695
  H      -7.057813      4.574468     -4.865368
  H      -9.461393      4.016786     -4.505005
  H     -10.087839      2.310226     -2.799581
  H      -8.334391      1.164097     -1.483074
  H      -4.211380      1.449610     -3.230513
  H      -2.459164      0.330970     -1.899176
  H      -8.615310     -2.787164      2.788062
  H      -7.283699     -1.697729      2.317725
  H      -8.422745     -1.233454      3.611577
  H      -6.334520     -1.903422      4.656750
  H      -8.354862     -4.147788      5.040902
  H      -8.504170     -2.539308      5.720180
  H      -6.577861     -2.789677      7.138348
  H      -5.946043     -4.112285      6.175095
  H      -7.958032     -6.146171      5.988453
  H      -8.896267     -7.810282      7.529267
  H      -8.413786     -9.356044      9.088680
  H      -9.397625    -11.048171     10.603007
  H     -10.640201    -10.330145     12.640552
  H     -10.877160     -7.900420     13.151524
  H      -9.926896     -6.206891     11.619700
  H      -8.026090     -5.216016     10.862628
  H      -7.122194     -3.524675      9.310556
  H      -0.866974     -4.447978      5.810584
  H      -0.797524     -4.369975      7.587633
  H      -1.161721     -5.909107      6.785993
  H      -2.882491     -3.363109      6.696454
  H      -3.483142     -3.986378      8.770616
  H      -4.600003     -4.991907      7.876258
  H      -1.982251     -5.866833      9.225606
  H      -2.927155     -6.960603      8.214360
  H      -3.361531     -4.641814     11.174130
  H      -4.907787     -5.111164     13.035095
  H      -6.357671     -9.345549     13.246750
  H      -7.957368     -9.795122     15.079212
  H      -9.154284     -7.911800     16.185184
  H      -8.744255     -5.570361     15.420759
  H      -7.164934     -5.124486     13.569725
  H      -6.233839     -8.688862     11.030581
  H      -4.670294     -8.226329      9.173180
  N      -3.827739     -2.116139      4.865004
  N      -3.991067     -0.772121      4.259318
  H      -3.497208     -0.674013      3.352788
  H      -3.619307     -0.053199      4.894714
  H      -4.990764     -0.562404      4.085671
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.206174861067
  N      -2.817593     -3.835758      2.572579
  C      -2.791520     -4.997777      1.684160
  C      -3.275725     -6.215017      2.455395
  N      -4.481412     -5.848207      3.228963
  C      -5.671104     -5.687211      2.366731
  C      -6.689637     -4.797033      3.053684
  N      -6.023860     -3.652019      3.681065
  Mo     -4.074088     -3.764487      4.109019
  N      -3.523191     -4.933157      5.578677
  C      -3.703870     -6.381605      5.490801
  C      -4.715404     -6.716697      4.402887
  H      -4.082734     -6.781854      6.445270
  H      -2.736384     -6.882551      5.300851
  H      -5.725639     -6.498195      4.772733
  H      -4.670979     -7.783945      4.122852
  H      -7.428790     -4.467240      2.304666
  H      -7.257156     -5.377767      3.804478
  H      -5.338166     -5.210228      1.435704
  H      -6.108486     -6.667402      2.107761
  H      -1.767049     -5.197679      1.332116
  H      -3.405612     -4.828945      0.779702
  H      -2.503530     -6.514445      3.176118
  H      -3.480263     -7.071228      1.789203
  C      -0.707757     -2.898988      1.569913
  C      -2.131492     -2.630840      2.064230
  C      -3.002769     -1.924929      1.006463
  C      -2.577392     -0.484338      0.682343
  C      -3.617349      0.244886     -0.132559
  C      -4.844361      0.617039      0.435012
  C      -5.824546      1.259531     -0.313895
  C      -5.616925      1.556110     -1.671590
  C      -6.656334      2.237946     -2.472619
  C      -6.305629      3.168697     -3.466777
  C      -7.286115      3.812870     -4.219589
  C      -8.638521      3.538835     -3.995565
  C      -9.001612      2.615769     -3.011295
  C      -8.021060      1.973202     -2.257302
  C      -4.387571      1.185720     -2.238992
  C      -3.408621      0.543826     -1.482479
  C      -7.873623     -2.029999      3.257062
  C      -6.963172     -2.687882      4.299585
  C      -7.771317     -3.290796      5.463542
  C      -6.879423     -3.714469      6.635474
  C      -7.477687     -4.734537      7.567347
  C      -7.962013     -5.960296      7.080115
  C      -8.492233     -6.922168      7.934379
  C      -8.556541     -6.702789      9.322068
  C      -9.121113     -7.726196     10.228794
  C      -8.974578     -9.098014      9.951657
  C      -9.509747    -10.063126     10.803738
  C     -10.204628     -9.676409     11.952909
  C     -10.352651     -8.318084     12.244406
  C      -9.816664     -7.355465     11.392828
  C      -8.062404     -5.480417      9.811158
  C      -7.536030     -4.518200      8.949479
  C      -1.327061     -4.811514      6.738979
  C      -2.812333     -4.437203      6.780471
  C      -3.527909     -4.832135      8.097557
  C      -3.010278     -6.063589      8.862454
  C      -3.909365     -6.386538     10.030055
  C      -3.998616     -5.521371     11.132181
  C      -4.872252     -5.783504     12.184325
  C      -5.688257     -6.930077     12.181425
  C      -6.631088     -7.196805     13.289317
  C      -6.876134     -8.506697     13.729035
  C      -7.767218     -8.755270     14.772056
  C      -8.436353     -7.699221     15.397901
  C      -8.205017     -6.391299     14.971313
  C      -7.311917     -6.143153     13.929533
  C      -5.584855     -7.803378     11.085251
  C      -4.717169     -7.530541     10.029181
  H      -0.136318     -3.466409      2.318255
  H      -0.187713     -1.945472      1.401582
  H      -0.691610     -3.451611      0.619679
  H      -2.033814     -1.954949      2.930775
  H      -4.045410     -1.922043      1.370279
  H      -3.016029     -2.511553      0.073465
  H      -1.619930     -0.483519      0.140447
  H      -2.385143      0.069827      1.622514
  H      -5.035089      0.414839      1.492396
  H      -6.757528      1.563394      0.162660
  H      -5.253357      3.409059     -3.632418
  H      -6.993166      4.539451     -4.980074
  H      -9.406005      4.041896     -4.585430
  H     -10.055104      2.388785     -2.835396
  H      -8.314113      1.235621     -1.507093
  H      -4.204839      1.385929     -3.294717
  H      -2.463762      0.261578     -1.951202
  H      -8.627852     -2.729842      2.868951
  H      -7.287440     -1.650560      2.406118
  H      -8.415175     -1.189241      3.712928
  H      -6.335042     -1.900606      4.746901
  H      -8.362444     -4.142780      5.094534
  H      -8.507173     -2.544724      5.800753
  H      -6.573993     -2.825396      7.208275
  H      -5.946786     -4.128412      6.216627
  H      -7.936862     -6.167710      6.006588
  H      -8.887801     -7.852393      7.520756
  H      -8.413143     -9.410813      9.069345
  H      -9.379368    -11.122460     10.574682
  H     -10.619357    -10.430650     12.622123
  H     -10.881107     -8.008040     13.146121
  H      -9.950537     -6.296576     11.622297
  H      -8.065749     -5.291718     10.885737
  H      -7.146591     -3.583675      9.363000
  H      -0.868278     -4.435729      5.813108
  H      -0.795534     -4.364136      7.591553
  H      -1.171718     -5.898211      6.786292
  H      -2.876675     -3.343373      6.701630
  H      -3.472038     -3.969560      8.780304
  H      -4.600144     -4.963205      7.885633
  H      -1.986266     -5.867312      9.222089
  H      -2.942553     -6.945442      8.207625
  H      -3.365229     -4.631199     11.174755
  H      -4.902239     -5.104738     13.039918
  H      -6.345151     -9.338272     13.260623
  H      -7.938406     -9.781366     15.099225
  H      -9.134381     -7.896072     16.213857
  H      -8.727586     -5.558598     15.447381
  H      -7.155813     -5.119170     13.586759
  H      -6.223025     -8.687386     11.041958
  H      -4.670478     -8.218851      9.180027
  N      -3.806262     -2.091465      4.857376
  N      -4.014502     -0.750138      4.242888
  H      -3.530794     -0.655397      3.331745
  H      -3.651313     -0.016750      4.867510
  H      -5.018851     -0.563084      4.078019
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.206348789114
  N      -2.847821     -3.811108      2.563329
  C      -2.844071     -4.969846      1.670035
  C      -3.311899     -6.188819      2.448783
  N      -4.504296     -5.827430      3.243713
  C      -5.708383     -5.666634      2.404265
  C      -6.714971     -4.777803      3.111482
  N      -6.039320     -3.637269      3.737471
  Mo     -4.081569     -3.739890      4.120018
  N      -3.521562     -4.904159      5.584237
  C      -3.684862     -6.354902      5.491925
  C      -4.714848     -6.693481      4.423381
  H      -4.036864     -6.769679      6.449860
  H      -2.716123     -6.843591      5.275088
  H      -5.718697     -6.476468      4.811400
  H      -4.672731     -7.762705      4.149201
  H      -7.462812     -4.445614      2.372079
  H      -7.273525     -5.362649      3.864837
  H      -5.392539     -5.186771      1.468391
  H      -6.151177     -6.645687      2.149436
  H      -1.828401     -5.173986      1.294466
  H      -3.477912     -4.797661      0.779339
  H      -2.523801     -6.489204      3.152031
  H      -3.523312     -7.043370      1.781888
  C      -0.733310     -2.895158      1.552976
  C      -2.154589     -2.615052      2.051733
  C      -3.025530     -1.905856      0.995532
  C      -2.589693     -0.469908      0.667043
  C      -3.614630      0.259374     -0.164757
  C      -4.843001      0.654783      0.386089
  C      -5.810146      1.296479     -0.381425
  C      -5.587187      1.568987     -1.742539
  C      -6.611511      2.252470     -2.562664
  C      -6.241270      3.161159     -3.570012
  C      -7.207613      3.806795     -4.340063
  C      -8.564903      3.555453     -4.121061
  C      -8.947603      2.653721     -3.124701
  C      -7.981264      2.010011     -2.352945
  C      -4.357265      1.173482     -2.293538
  C      -3.391912      0.532242     -1.518391
  C      -7.884342     -2.001521      3.343543
  C      -6.973214     -2.678297      4.373057
  C      -7.773406     -3.294682      5.536379
  C      -6.870781     -3.727500      6.699715
  C      -7.462913     -4.750941      7.632264
  C      -7.930613     -5.982479      7.148036
  C      -8.462139     -6.942657      8.003839
  C      -8.546520     -6.713314      9.389176
  C      -9.110830     -7.731033     10.300808
  C      -8.953006     -9.103682     10.038552
  C      -9.483623    -10.065137     10.898736
  C     -10.185859     -9.673309     12.039141
  C     -10.349963     -8.313319     12.312778
  C      -9.816925     -7.354449     11.455162
  C      -8.067486     -5.486262      9.874118
  C      -7.537979     -4.527428      9.012221
  C      -1.324017     -4.780434      6.742109
  C      -2.809669     -4.412162      6.787280
  C      -3.523357     -4.816454      8.102124
  C      -3.000596     -6.048655      8.861123
  C      -3.903776     -6.393307     10.019689
  C      -4.014074     -5.538709     11.126532
  C      -4.888488     -5.823527     12.171064
  C      -5.686288     -6.980703     12.155986
  C      -6.632757     -7.265814     13.254335
  C      -6.873296     -8.581685     13.681009
  C      -7.776407     -8.845841     14.708964
  C      -8.463317     -7.800092     15.333789
  C      -8.236293     -6.486246     14.919354
  C      -7.332009     -6.223281     13.890994
  C      -5.561973     -7.845113     11.057307
  C      -4.691493     -7.550779     10.008175
  H      -0.166226     -3.466906      2.301335
  H      -0.204589     -1.946794      1.381324
  H      -0.726522     -3.450194      0.604258
  H      -2.045850     -1.939170      2.915469
  H      -4.066326     -1.893658      1.365070
  H      -3.046567     -2.494820      0.064445
  H      -1.628990     -0.482159      0.132644
  H      -2.403836      0.087789      1.605973
  H      -5.046180      0.468342      1.445170
  H      -6.744179      1.618032      0.082377
  H      -5.184812      3.383268     -3.732542
  H      -6.899593      4.516301     -5.110304
  H      -9.320983      4.059764     -4.724568
  H     -10.005005      2.443939     -2.953360
  H      -8.289369      1.288409     -1.593489
  H      -4.163632      1.353529     -3.351383
  H      -2.446664      0.229404     -1.974842
  H      -8.643294     -2.692007      2.950995
  H      -7.299573     -1.617274      2.494458
  H      -8.418437     -1.162294      3.811830
  H      -6.340684     -1.899662      4.830883
  H      -8.361877     -4.146214      5.165384
  H      -8.510637     -2.553890      5.884602
  H      -6.563205     -2.839518      7.274723
  H      -5.939511     -4.134705      6.270688
  H      -7.893636     -6.192935      6.076188
  H      -8.845043     -7.877493      7.593341
  H      -8.382489     -9.421603      9.165009
  H      -9.342526    -11.125472     10.681207
  H     -10.598532    -10.424283     12.714144
  H     -10.893830     -7.996625     13.202155
  H      -9.965487     -6.295113     11.670127
  H      -8.085553     -5.289460     10.946414
  H      -7.160432     -3.589031      9.422599
  H      -0.868825     -4.395598      5.817589
  H      -0.795065     -4.336791      7.597178
  H      -1.164616     -5.866524      6.781092
  H      -2.877211     -3.317757      6.712606
  H      -3.475843     -3.956081      8.787067
  H      -4.593770     -4.956671      7.888302
  H      -1.982162     -5.850188      9.227435
  H      -2.924562     -6.921371      8.197037
  H      -3.395561     -4.639704     11.179086
  H      -4.935165     -5.151744     13.029327
  H      -6.332286     -9.405993     13.211730
  H      -7.945965     -9.877200     15.024119
  H      -9.172328     -8.008915     16.136629
  H      -8.772242     -5.661609     15.393872
  H      -7.177242     -5.194005     13.559584
  H      -6.182160     -8.741083     11.004169
  H      -4.626629     -8.232963      9.157273
  N      -3.799308     -2.059786      4.838899
  N      -4.068837     -0.735773      4.206050
  H      -3.594302     -0.644660      3.290195
  H      -3.724580      0.023738      4.811666
  H      -5.079418     -0.584742      4.049510
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.206511696883
  N      -2.881650     -3.807380      2.561451
  C      -2.880883     -4.972124      1.675017
  C      -3.347550     -6.187065      2.460229
  N      -4.539295     -5.822487      3.253487
  C      -5.744141     -5.664620      2.415169
  C      -6.748092     -4.773178      3.121812
  N      -6.071091     -3.635409      3.750746
  Mo     -4.111357     -3.730189      4.121577
  N      -3.551601     -4.891787      5.590203
  C      -3.716406     -6.342936      5.502655
  C      -4.749170     -6.682229      4.438093
  H      -4.067824     -6.755495      6.461292
  H      -2.749519     -6.835016      5.284333
  H      -5.751540     -6.458489      4.828520
  H      -4.713493     -7.753774      4.171975
  H      -7.493265     -4.438840      2.380343
  H      -7.309375     -5.357498      3.873390
  H      -5.429313     -5.187096      1.477594
  H      -6.188507     -6.643970      2.163107
  H      -1.867067     -5.181258      1.296769
  H      -3.517457     -4.804536      0.784992
  H      -2.557592     -6.482109      3.163776
  H      -3.556878     -7.045215      1.797128
  C      -0.750655     -2.916876      1.560832
  C      -2.175160     -2.622838      2.042897
  C      -3.027904     -1.911155      0.973713
  C      -2.581089     -0.474188      0.662309
  C      -3.592171      0.268333     -0.172256
  C      -4.816073      0.682937      0.375819
  C      -5.775898      1.329903     -0.397539
  C      -5.548275      1.589317     -1.761798
  C      -6.565234      2.277215     -2.587675
  C      -6.185813      3.171317     -3.604126
  C      -7.145046      3.819351     -4.381287
  C      -8.503830      3.584566     -4.160943
  C      -8.895744      2.696769     -3.156026
  C      -7.936588      2.051037     -2.376708
  C      -4.321740      1.175295     -2.309532
  C      -3.364480      0.527892     -1.528938
  C      -7.914179     -1.992412      3.363253
  C      -7.006694     -2.678918      4.389377
  C      -7.814125     -3.305026      5.543266
  C      -6.917883     -3.747694      6.707971
  C      -7.514130     -4.781108      7.627617
  C      -7.952493     -6.017733      7.130292
  C      -8.474985     -6.993281      7.974470
  C      -8.580928     -6.772611      9.360888
  C      -9.122271     -7.808149     10.266783
  C      -8.928168     -9.175402     10.001745
  C      -9.428842    -10.153075     10.862834
  C     -10.134673     -9.784111     12.007921
  C     -10.336750     -8.429775     12.283451
  C      -9.836039     -7.453680     11.423730
  C      -8.138373     -5.536349      9.857831
  C      -7.615893     -4.563356      9.008154
  C      -1.338358     -4.768064      6.725408
  C      -2.823589     -4.400941      6.784207
  C      -3.521421     -4.801274      8.107787
  C      -2.999868     -6.039111      8.859774
  C      -3.887371     -6.373239     10.032912
  C      -3.959924     -5.528942     11.150253
  C      -4.823250     -5.806559     12.206309
  C      -5.647144     -6.944840     12.191610
  C      -6.587898     -7.221937     13.296659
  C      -6.861721     -8.537601     13.707631
  C      -7.763284     -8.790654     14.739636
  C      -8.416166     -7.735181     15.384420
  C      -8.155056     -6.421874     14.985923
  C      -7.251631     -6.169734     13.953874
  C      -5.557251     -7.800311     11.084295
  C      -4.698201     -7.513621     10.024547
  H      -0.195481     -3.484985      2.319517
  H      -0.212297     -1.976028      1.383179
  H      -0.741931     -3.481943      0.618913
  H      -2.067512     -1.941605      2.902628
  H      -4.074045     -1.897672      1.327695
  H      -3.033075     -2.494829      0.039419
  H      -1.613898     -0.486935      0.139335
  H      -2.406200      0.072317      1.609989
  H      -5.022441      0.503512      1.436745
  H      -6.707138      1.665216      0.063733
  H      -5.127617      3.379649     -3.768925
  H      -6.829755      4.517104     -5.158657
  H      -9.253896      4.090621     -4.770220
  H      -9.954611      2.499161     -2.984018
  H      -8.251944      1.339509     -1.611319
  H      -4.124930      1.344077     -3.369836
  H      -2.422453      0.209492     -1.983644
  H      -8.674473     -2.677485      2.963989
  H      -7.326163     -1.605141      2.518618
  H      -8.446283     -1.154190      3.835343
  H      -6.373135     -1.907480      4.858641
  H      -8.400700     -4.154592      5.164974
  H      -8.552428     -2.565589      5.893263
  H      -6.614118     -2.864872      7.293800
  H      -5.981732     -4.149613      6.280496
  H      -7.897074     -6.220160      6.056994
  H      -8.829032     -7.935613      7.552575
  H      -8.353232     -9.476424      9.124544
  H      -9.259414    -11.208507     10.641878
  H     -10.523691    -10.548205     12.684142
  H     -10.888707     -8.128919     13.174387
  H     -10.014703     -6.399922     11.640608
  H      -8.175082     -5.344920     10.931033
  H      -7.265172     -3.618149      9.428692
  H      -0.892501     -4.381676      5.797434
  H      -0.802793     -4.325450      7.576931
  H      -1.178287     -5.854153      6.760496
  H      -2.892784     -3.306182      6.708712
  H      -3.453866     -3.942068      8.792674
  H      -4.595566     -4.930687      7.908232
  H      -1.973197     -5.852706      9.207636
  H      -2.946701     -6.912960      8.195434
  H      -3.322096     -4.643371     11.200818
  H      -4.842672     -5.142137     13.071063
  H      -6.348473     -9.370052     13.222594
  H      -7.958664     -9.821040     15.042520
  H      -9.125369     -7.934628     16.189134
  H      -8.664825     -5.589680     15.475531
  H      -7.070316     -5.140310     13.636563
  H      -6.194031     -8.683590     11.030997
  H      -4.662715     -8.188218      9.166171
  N      -3.826040     -2.044371      4.824464
  N      -4.092499     -0.711981      4.204020
  H      -3.619749     -0.614182      3.287332
  H      -3.743081      0.034807      4.822079
  H      -5.104569     -0.558338      4.061458
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.206740315143
  N      -2.928514     -3.797000      2.545242
  C      -2.944326     -4.953513      1.649483
  C      -3.394768     -6.175311      2.433369
  N      -4.570811     -5.816196      3.252884
  C      -5.794206     -5.656639      2.440045
  C      -6.787176     -4.771725      3.171756
  N      -6.102858     -3.635801      3.796864
  Mo     -4.135485     -3.727185      4.122588
  N      -3.552790     -4.888342      5.582438
  C      -3.704117     -6.341374      5.485210
  C      -4.752198     -6.684632      4.436392
  H      -4.036889     -6.762354      6.447062
  H      -2.735955     -6.821653      5.248812
  H      -5.748318     -6.469976      4.847185
  H      -4.714972     -7.754108      4.163385
  H      -7.548520     -4.433961      2.448450
  H      -7.331157     -5.363156      3.931084
  H      -5.499199     -5.173186      1.499142
  H      -6.241130     -6.636168      2.192228
  H      -1.938487     -5.157998      1.248325
  H      -3.599155     -4.780316      0.774025
  H      -2.591335     -6.474824      3.119383
  H      -3.617567     -7.028765      1.768669
  C      -0.787890     -2.911112      1.557954
  C      -2.211848     -2.612730      2.037903
  C      -3.056961     -1.889468      0.969481
  C      -2.591755     -0.460441      0.650915
  C      -3.586971      0.284064     -0.201415
  C      -4.804210      0.730855      0.332094
  C      -5.746285      1.384537     -0.457678
  C      -5.507230      1.617327     -1.823743
  C      -6.504963      2.313247     -2.665877
  C      -6.099874      3.183500     -3.693503
  C      -7.040735      3.839672     -4.486684
  C      -8.406553      3.637534     -4.271184
  C      -8.823837      2.773873     -3.254846
  C      -7.882901      2.119892     -2.459870
  C      -4.287390      1.170646     -2.356836
  C      -3.347374      0.517885     -1.560147
  C      -7.951417     -1.989068      3.456515
  C      -7.027032     -2.685794      4.460790
  C      -7.816884     -3.321464      5.620496
  C      -6.903096     -3.774617      6.765577
  C      -7.491679     -4.814656      7.683097
  C      -7.921547     -6.052981      7.179977
  C      -8.440093     -7.035643      8.018890
  C      -8.547968     -6.822700      9.405789
  C      -9.092581     -7.866286     10.301909
  C      -8.902163     -9.231452     10.023613
  C      -9.417796    -10.215428     10.868241
  C     -10.133225     -9.856123     12.012594
  C     -10.326200     -8.504726     12.304953
  C      -9.812267     -7.521642     11.460003
  C      -8.112561     -5.584877      9.909603
  C      -7.595323     -4.603324      9.064867
  C      -1.340437     -4.754183      6.722038
  C      -2.827683     -4.394403      6.777222
  C      -3.527838     -4.795357      8.099992
  C      -2.996411     -6.022709      8.863022
  C      -3.887056     -6.356690     10.033549
  C      -3.983024     -5.498027     11.138742
  C      -4.850162     -5.776101     12.192075
  C      -5.653321     -6.930203     12.186589
  C      -6.593501     -7.213759     13.291825
  C      -6.828726     -8.528656     13.727527
  C      -7.722659     -8.788303     14.765021
  C      -8.405315     -7.740645     15.389997
  C      -8.182475     -6.428169     14.967407
  C      -7.285687     -6.168824     13.930924
  C      -5.541385     -7.798228     11.089979
  C      -4.679376     -7.510575     10.032968
  H      -0.240660     -3.494403      2.310666
  H      -0.240964     -1.972989      1.395291
  H      -0.780507     -3.463304      0.608218
  H      -2.103741     -1.940152      2.905281
  H      -4.102450     -1.862646      1.324922
  H      -3.070919     -2.476206      0.037051
  H      -1.617446     -0.486178      0.141625
  H      -2.423172      0.093359      1.595724
  H      -5.018158      0.576973      1.394469
  H      -6.671135      1.747681     -0.007601
  H      -5.035854      3.367021     -3.855075
  H      -6.705444      4.518424     -5.272915
  H      -9.142249      4.150126     -4.892751
  H      -9.888530      2.601954     -3.085769
  H      -8.218585      1.427611     -1.685223
  H      -4.081550      1.318694     -3.417878
  H      -2.409672      0.175802     -2.003662
  H      -8.716797     -2.670092      3.058406
  H      -7.375580     -1.589271      2.608254
  H      -8.478101     -1.157507      3.946701
  H      -6.385499     -1.919793      4.928238
  H      -8.409972     -4.168437      5.244057
  H      -8.548563     -2.584776      5.988929
  H      -6.588755     -2.898300      7.355277
  H      -5.975299     -4.175590      6.320123
  H      -7.862392     -6.251148      6.105473
  H      -8.787351     -7.979143      7.590726
  H      -8.324182     -9.525829      9.144699
  H      -9.253461    -11.268694     10.635015
  H     -10.533692    -10.625625     12.676001
  H     -10.879705     -8.211141     13.199044
  H      -9.984595     -6.470047     11.690591
  H      -8.149317     -5.399828     10.984266
  H      -7.251421     -3.656238      9.490856
  H      -0.894886     -4.369667      5.793857
  H      -0.809363     -4.303453      7.572235
  H      -1.173036     -5.839014      6.762637
  H      -2.902119     -3.300198      6.701202
  H      -3.473002     -3.931474      8.780728
  H      -4.598854     -4.938210      7.895615
  H      -1.972327     -5.821681      9.214514
  H      -2.931145     -6.902127      8.205887
  H      -3.361018     -4.599955     11.181660
  H      -4.887813     -5.100357     13.048807
  H      -6.289978     -9.353806     13.258044
  H      -7.886544     -9.816735     15.089101
  H      -9.107617     -7.944854     16.200069
  H      -8.716010     -5.602069     15.442977
  H      -7.133696     -5.141353     13.595126
  H      -6.164978     -8.692033     11.043918
  H      -4.627367     -8.194936      9.181883
  N      -3.840481     -2.038771      4.820877
  N      -4.165512     -0.723968      4.190596
  H      -3.692386     -0.616945      3.275249
  H      -3.841928      0.040965      4.799871
  H      -5.183097     -0.615635      4.037775
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.206917650919
  N      -2.969403     -3.792044      2.538007
  C      -2.982538     -4.949592      1.644094
  C      -3.419406     -6.174354      2.431560
  N      -4.591883     -5.822990      3.259462
  C      -5.823125     -5.678430      2.455614
  C      -6.819360     -4.800896      3.191635
  N      -6.141435     -3.657010      3.808010
  Mo     -4.170178     -3.727215      4.119643
  N      -3.573351     -4.876414      5.584279
  C      -3.706846     -6.331295      5.488333
  C      -4.755857     -6.689992      4.445713
  H      -4.030301     -6.754653      6.452849
  H      -2.733349     -6.798505      5.249302
  H      -5.751140     -6.485858      4.862237
  H      -4.708901     -7.759214      4.174021
  H      -7.589382     -4.471543      2.473719
  H      -7.351316     -5.395384      3.957252
  H      -5.539888     -5.196572      1.510575
  H      -6.262141     -6.663751      2.216258
  H      -1.977933     -5.146692      1.236383
  H      -3.643791     -4.782443      0.772690
  H      -2.609345     -6.468000      3.111989
  H      -3.641854     -7.029674      1.769323
  C      -0.820914     -2.916099      1.561482
  C      -2.245181     -2.608887      2.034732
  C      -3.078254     -1.878191      0.961934
  C      -2.595516     -0.454206      0.645825
  C      -3.574466      0.297817     -0.219001
  C      -4.784935      0.770705      0.305691
  C      -5.712552      1.432201     -0.494221
  C      -5.464732      1.647327     -1.861685
  C      -6.446581      2.352422     -2.714283
  C      -6.021835      3.205168     -3.748389
  C      -6.947597      3.870693     -4.551534
  C      -8.317852      3.696273     -4.339285
  C      -8.754505      2.850731     -3.316026
  C      -7.828583      2.187077     -2.511546
  C      -4.250953      1.175100     -2.385950
  C      -3.325587      0.514267     -1.579408
  C      -8.008792     -2.032745      3.467491
  C      -7.070513     -2.711374      4.472161
  C      -7.850189     -3.347378      5.637992
  C      -6.929438     -3.792296      6.780022
  C      -7.507770     -4.834387      7.701634
  C      -7.930101     -6.077396      7.205327
  C      -8.439893     -7.059752      8.049842
  C      -8.544633     -6.843156      9.435180
  C      -9.079481     -7.887913     10.335313
  C      -8.871992     -9.252525     10.064464
  C      -9.379211    -10.237870     10.911533
  C     -10.105169     -9.880672     12.050521
  C     -10.313819     -8.529821     12.336174
  C      -9.806313     -7.545646     11.489891
  C      -8.117097     -5.600836      9.932373
  C      -7.610168     -4.618568      9.081978
  C      -1.358279     -4.715287      6.713562
  C      -2.849233     -4.371753      6.775170
  C      -3.538438     -4.777690      8.103196
  C      -2.990682     -5.998807      8.864816
  C      -3.875964     -6.343697     10.036169
  C      -3.969640     -5.492244     11.147424
  C      -4.834292     -5.777343     12.200926
  C      -5.637176     -6.932090     12.189267
  C      -6.573500     -7.225167     13.295957
  C      -6.802557     -8.543965     13.723416
  C      -7.691416     -8.815054     14.762183
  C      -8.373988     -7.774833     15.396705
  C      -8.157362     -6.458460     14.982704
  C      -7.265575     -6.187457     13.945193
  C      -5.529555     -7.792155     11.084740
  C      -4.669745     -7.497288     10.027954
  H      -0.281125     -3.505094      2.315913
  H      -0.267188     -1.981074      1.404071
  H      -0.811859     -3.466457      0.609793
  H      -2.138680     -1.937404      2.904076
  H      -4.125577     -1.840744      1.311813
  H      -3.093513     -2.466029      0.029891
  H      -1.614095     -0.488947      0.149977
  H      -2.435586      0.099716      1.591985
  H      -5.003279      0.633949      1.369241
  H      -6.632049      1.816375     -0.050672
  H      -4.953953      3.367687     -3.907525
  H      -6.596884      4.535491     -5.342988
  H      -9.041855      4.216456     -4.968449
  H      -9.822966      2.700781     -3.148698
  H      -8.180085      1.509428     -1.731011
  H      -4.037790      1.310142     -3.447527
  H      -2.391507      0.154171     -2.016177
  H      -8.768775     -2.725121      3.078585
  H      -7.443271     -1.633149      2.612418
  H      -8.541871     -1.202549      3.954366
  H      -6.434104     -1.936204      4.931169
  H      -8.440303     -4.199500      5.267195
  H      -8.583768     -2.613351      6.007540
  H      -6.618503     -2.913472      7.367422
  H      -6.001322     -4.189357      6.333427
  H      -7.874133     -6.278389      6.131646
  H      -8.783592     -8.004980      7.625979
  H      -8.287306     -9.545177      9.189722
  H      -9.200373    -11.290794     10.684390
  H     -10.499775    -10.650868     12.715281
  H     -10.871673     -8.237912     13.227648
  H      -9.991742     -6.494598     11.716073
  H      -8.149764     -5.413652     11.006418
  H      -7.271886     -3.667840      9.502820
  H      -0.920375     -4.328905      5.782827
  H      -0.828782     -4.256099      7.560315
  H      -1.178041     -5.798007      6.756444
  H      -2.936720     -3.278736      6.698185
  H      -3.488605     -3.912492      8.783029
  H      -4.608788     -4.931972      7.904955
  H      -1.967717     -5.785819      9.214949
  H      -2.917001     -6.877712      8.207005
  H      -3.347668     -4.594035     11.194474
  H      -4.869530     -5.107494     13.063087
  H      -6.263567     -9.363532     13.245084
  H      -7.850812     -9.846539     15.080063
  H      -9.071766     -7.987620     16.208338
  H      -8.691548     -5.638366     15.466280
  H      -7.119249     -5.157559     13.615169
  H      -6.156769     -8.683839     11.033021
  H      -4.622116     -8.174438      9.170108
  N      -3.887870     -2.032735      4.809403
  N      -4.219087     -0.720490      4.178806
  H      -3.734625     -0.606211      3.270658
  H      -3.910941      0.044981      4.795010
  H      -5.236009     -0.624646      4.012444
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.207095634748
  N      -3.022703     -3.778997      2.527254
  C      -3.041984     -4.934075      1.631223
  C      -3.462613     -6.162742      2.421950
  N      -4.625554     -5.819022      3.266676
  C      -5.868284     -5.687756      2.478720
  C      -6.862346     -4.818065      3.225653
  N      -6.186399     -3.667829      3.830806
  Mo     -4.211826     -3.716969      4.117342
  N      -3.599088     -4.855544      5.585852
  C      -3.711491     -6.312272      5.488178
  C      -4.765561     -6.685892      4.456047
  H      -4.020016     -6.740874      6.455725
  H      -2.732679     -6.763069      5.240868
  H      -5.758712     -6.494486      4.883696
  H      -4.708807     -7.754536      4.184016
  H      -7.644565     -4.495921      2.518048
  H      -7.377623     -5.416021      3.999708
  H      -5.600965     -5.206891      1.528567
  H      -6.300725     -6.677705      2.249235
  H      -2.042642     -5.124688      1.209176
  H      -3.715188     -4.768423      0.769050
  H      -2.642327     -6.454785      3.090779
  H      -3.691189     -7.017452      1.761352
  C      -0.856272     -2.922112      1.574081
  C      -2.282064     -2.600765      2.033581
  C      -3.097077     -1.861527      0.953886
  C      -2.596491     -0.442573      0.644773
  C      -3.554836      0.314199     -0.238662
  C      -4.764968      0.807143      0.270096
  C      -5.675966      1.471948     -0.545602
  C      -5.410931      1.670519     -1.913079
  C      -6.374525      2.380268     -2.782123
  C      -5.928421      3.215625     -3.820915
  C      -6.836726      3.886144     -4.639354
  C      -8.210663      3.734880     -4.437919
  C      -8.668349      2.907417     -3.409736
  C      -7.759901      2.238493     -2.590240
  C      -4.197527      1.177432     -2.421471
  C      -3.289110      0.512568     -1.599615
  C      -8.061554     -2.051916      3.498309
  C      -7.114601     -2.724218      4.498947
  C      -7.885928     -3.360952      5.670259
  C      -6.959356     -3.804262      6.808507
  C      -7.530528     -4.848585      7.732227
  C      -7.937620     -6.098060      7.240739
  C      -8.438742     -7.081383      8.088587
  C      -8.550988     -6.858765      9.471795
  C      -9.073879     -7.906846     10.373706
  C      -8.841005     -9.269465     10.111253
  C      -9.334206    -10.259003     10.961389
  C     -10.073674     -9.908127     12.093803
  C     -10.308386     -8.558763     12.369908
  C      -9.812686     -7.570582     11.521830
  C      -8.139704     -5.609970      9.964317
  C      -7.640256     -4.627474      9.110720
  C      -1.382513     -4.664891      6.706425
  C      -2.877634     -4.341429      6.773944
  C      -3.555476     -4.757416      8.105537
  C      -2.987112     -5.971035      8.864472
  C      -3.866217     -6.331772     10.035416
  C      -3.957320     -5.492276     11.155799
  C      -4.816465     -5.790377     12.210047
  C      -5.615983     -6.947124     12.189470
  C      -6.543575     -7.257178     13.298853
  C      -6.762987     -8.583231     13.709298
  C      -7.640452     -8.873592     14.752233
  C      -8.319595     -7.844944     15.408279
  C      -8.113836     -6.521673     15.010266
  C      -7.234108     -6.231529     13.967990
  C      -5.513243     -7.794388     11.074143
  C      -4.658861     -7.486438     10.016913
  H      -0.331257     -3.522389      2.330494
  H      -0.290110     -1.992410      1.428850
  H      -0.842566     -3.466399      0.618628
  H      -2.179724     -1.932282      2.905621
  H      -4.147530     -1.812426      1.293225
  H      -3.110816     -2.450175      0.022112
  H      -1.604857     -0.484114      0.170114
  H      -2.454340      0.111448      1.593449
  H      -4.995753      0.683814      1.333610
  H      -6.595600      1.871896     -0.114068
  H      -4.857304      3.360815     -3.971743
  H      -6.469248      4.537222     -5.434290
  H      -8.921067      4.259141     -5.078992
  H      -9.739933      2.775789     -3.250118
  H      -8.128567      1.575273     -1.805512
  H      -3.970737      1.299527     -3.482335
  H      -2.354558      0.137495     -2.024525
  H      -8.821124     -2.747778      3.115873
  H      -7.503654     -1.650440      2.638327
  H      -8.594597     -1.223736      3.986294
  H      -6.477895     -1.945295      4.950003
  H      -8.476419     -4.213965      5.303391
  H      -8.618822     -2.628625      6.042943
  H      -6.648301     -2.925668      7.395253
  H      -6.032834     -4.200077      6.359006
  H      -7.875485     -6.303915      6.168313
  H      -8.769770     -8.031877      7.667499
  H      -8.245362     -9.557051      9.242843
  H      -9.133537    -11.310170     10.741983
  H     -10.458399    -10.681306     12.760392
  H     -10.875683     -8.271202     13.255874
  H     -10.018635     -6.521204     11.741871
  H      -8.176676     -5.419164     11.037704
  H      -7.312762     -3.672277      9.527615
  H      -0.951960     -4.272629      5.774298
  H      -0.856355     -4.198184      7.551598
  H      -1.186591     -5.745006      6.748961
  H      -2.980930     -3.249731      6.698596
  H      -3.514564     -3.892025      8.785667
  H      -4.624839     -4.926782      7.912389
  H      -1.967621     -5.742052      9.214620
  H      -2.899952     -6.847655      8.205184
  H      -3.336896     -4.593614     11.209301
  H      -4.849248     -5.130402     13.079581
  H      -6.225541     -9.393418     13.213262
  H      -7.792694     -9.910683     15.057280
  H      -9.007457     -8.072269     16.224245
  H      -8.646439     -5.711069     15.510865
  H      -7.095525     -5.196203     13.650528
  H      -6.141123     -8.685252     11.016609
  H      -4.614328     -8.153552      9.151387
  N      -3.935230     -2.017255      4.794688
  N      -4.279934     -0.712777      4.155546
  H      -3.785568     -0.594167      3.254149
  H      -3.994427      0.059261      4.773767
  H      -5.295734     -0.637468      3.972803
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.207249081400
  N      -3.075894     -3.771190      2.516970
  C      -3.098737     -4.924411      1.618739
  C      -3.500932     -6.157103      2.413106
  N      -4.656411     -5.822563      3.272575
  C      -5.909187     -5.708123      2.497703
  C      -6.904168     -4.847296      3.252683
  N      -6.232893     -3.688354      3.845411
  Mo     -4.256304     -3.714397      4.112665
  N      -3.626694     -4.839723      5.585841
  C      -3.716161     -6.297999      5.488509
  C      -4.773106     -6.688294      4.465588
  H      -4.009782     -6.731699      6.458385
  H      -2.731817     -6.732165      5.233369
  H      -5.765173     -6.511566      4.902616
  H      -4.703114     -7.756344      4.194158
  H      -7.698280     -4.536116      2.553634
  H      -7.402186     -5.448589      4.035263
  H      -5.656917     -5.228322      1.542811
  H      -6.332619     -6.703846      2.277233
  H      -2.103719     -5.107146      1.183598
  H      -3.783781     -4.761781      0.765274
  H      -2.670329     -6.444942      3.071300
  H      -3.732731     -7.012354      1.754353
  C      -0.892388     -2.931973      1.588702
  C      -2.320213     -2.597911      2.032788
  C      -3.117105     -1.852406      0.944733
  C      -2.598149     -0.439052      0.641366
  C      -3.536795      0.325047     -0.257032
  C      -4.739881      0.846260      0.240600
  C      -5.633862      1.520091     -0.586555
  C      -5.358609      1.698559     -1.954828
  C      -6.303085      2.419477     -2.835936
  C      -5.834759      3.232859     -3.882544
  C      -6.724802      3.914300     -4.711924
  C      -8.102650      3.796581     -4.513973
  C      -8.582348      2.991596     -3.478081
  C      -7.692113      2.311552     -2.647771
  C      -4.153236      1.175016     -2.452468
  C      -3.261486      0.501727     -1.619119
  C      -8.118029     -2.083802      3.519253
  C      -7.162895     -2.748903      4.516745
  C      -7.926020     -3.389178      5.691615
  C      -6.992550     -3.827184      6.826941
  C      -7.553540     -4.874654      7.753362
  C      -7.945622     -6.131037      7.266697
  C      -8.436125     -7.116307      8.118445
  C      -8.552612     -6.888701      9.500592
  C      -9.061082     -7.940329     10.406079
  C      -8.810480     -9.299686     10.146447
  C      -9.286977    -10.293090     11.001335
  C     -10.027256     -9.949468     12.135544
  C     -10.280120     -8.603204     12.408219
  C      -9.801402     -7.611088     11.554925
  C      -8.156884     -5.633070      9.988241
  C      -7.668193     -4.648829      9.130673
  C      -1.408621     -4.611823      6.696232
  C      -2.908448     -4.312959      6.769371
  C      -3.573197     -4.737751      8.104938
  C      -2.982898     -5.940917      8.863906
  C      -3.856080     -6.313075     10.035546
  C      -3.942879     -5.482272     11.162452
  C      -4.797386     -5.788578     12.218086
  C      -5.596152     -6.945494     12.191978
  C      -6.517987     -7.264736     13.303297
  C      -6.734420     -8.594769     13.702445
  C      -7.604553     -8.896082     14.748365
  C      -8.278594     -7.873999     15.418828
  C      -8.076578     -6.546905     15.031530
  C      -7.204833     -6.245947     13.985712
  C      -5.498213     -7.784197     11.069668
  C      -4.648725     -7.467887     10.011013
  H      -0.382716     -3.542398      2.347558
  H      -0.314919     -2.007128      1.456607
  H      -0.871943     -3.470175      0.630002
  H      -2.223684     -1.930806      2.905821
  H      -4.170371     -1.790699      1.273144
  H      -3.128930     -2.442466      0.013715
  H      -1.599854     -0.490580      0.182857
  H      -2.467863      0.114590      1.591545
  H      -4.977866      0.738072      1.304416
  H      -6.547221      1.942718     -0.163256
  H      -4.760072      3.352364     -4.030754
  H      -6.339877      4.547994     -5.512710
  H      -8.798833      4.329449     -5.163544
  H      -9.657183      2.886355     -3.320778
  H      -8.078705      1.666044     -1.856837
  H      -3.918966      1.280708     -3.513331
  H      -2.332731      0.104003     -2.036006
  H      -8.874523     -2.785145      3.139504
  H      -7.565933     -1.677937      2.657024
  H      -8.655119     -1.259616      4.009196
  H      -6.528516     -1.964862      4.961872
  H      -8.513952     -4.244931      5.326604
  H      -8.661539     -2.660733      6.067063
  H      -6.684503     -2.946995      7.412830
  H      -6.066055     -4.219148      6.374530
  H      -7.878646     -6.341643      6.195385
  H      -8.754321     -8.073069      7.701100
  H      -8.212577     -9.581072      9.277784
  H      -9.071878    -11.341166     10.784681
  H     -10.398570    -10.725520     12.806267
  H     -10.848374     -8.321167     13.295347
  H     -10.021358     -6.564546     11.772958
  H      -8.197887     -5.438140     11.060988
  H      -7.352069     -3.688096      9.543554
  H      -0.987879     -4.214286      5.761515
  H      -0.886510     -4.134766      7.538198
  H      -1.194243     -5.688440      6.740178
  H      -3.029723     -3.223085      6.693589
  H      -3.543330     -3.870852      8.783440
  H      -4.640645     -4.924842      7.917148
  H      -1.967985     -5.693858      9.213700
  H      -2.881286     -6.816617      8.205714
  H      -3.322543     -4.583917     11.219371
  H      -4.827207     -5.135228     13.092187
  H      -6.200671     -9.399552     13.194554
  H      -7.754974     -9.936186     15.044413
  H      -8.959953     -8.109818     16.237846
  H      -8.605328     -5.741565     15.543800
  H      -7.068432     -5.207367     13.676820
  H      -6.126926     -8.674104     11.009674
  H      -4.607471     -8.128252      9.140602
  N      -3.989720     -2.009367      4.779065
  N      -4.340660     -0.706077      4.141446
  H      -3.837201     -0.577649      3.246708
  H      -4.075439      0.066937      4.767439
  H      -5.355030     -0.643324      3.947271
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.207401262845
  N      -3.123231     -3.761144      2.505703
  C      -3.150952     -4.911330      1.603206
  C      -3.534459     -6.148515      2.399391
  N      -4.681820     -5.822872      3.274136
  C      -5.944338     -5.723223      2.512075
  C      -6.939847     -4.872646      3.276976
  N      -6.273099     -3.705457      3.858298
  Mo     -4.295669     -3.710231      4.106906
  N      -3.648959     -4.825102      5.582531
  C      -3.715927     -6.284395      5.483548
  C      -4.775506     -6.689568      4.469208
  H      -3.994420     -6.723884      6.455007
  H      -2.726831     -6.702637      5.219312
  H      -5.766741     -6.528910      4.915104
  H      -4.690913     -7.756205      4.196213
  H      -7.746529     -4.571925      2.587888
  H      -7.419464     -5.478002      4.067709
  H      -5.706544     -5.242358      1.553927
  H      -6.358709     -6.724060      2.297474
  H      -2.160545     -5.085468      1.154457
  H      -3.848238     -4.749768      0.759328
  H      -2.693823     -6.433265      3.046559
  H      -3.770674     -7.003685      1.741968
  C      -0.919292     -2.942708      1.607085
  C      -2.349596     -2.594970      2.032001
  C      -3.126218     -1.843985      0.934016
  C      -2.588028     -0.437361      0.632783
  C      -3.511221      0.335427     -0.274440
  C      -4.705134      0.882372      0.218222
  C      -5.587892      1.563430     -0.615255
  C      -5.310016      1.723320     -1.985044
  C      -6.242618      2.451227     -2.873301
  C      -5.761400      3.244812     -3.929542
  C      -6.640131      3.931920     -4.765995
  C      -8.019551      3.839799     -4.566027
  C      -8.512049      3.054877     -3.520756
  C      -7.633090      2.369242     -2.683215
  C      -4.114034      1.173529     -2.477819
  C      -3.233418      0.493114     -1.637999
  C      -8.165576     -2.107818      3.542544
  C      -7.203571     -2.770327      4.535277
  C      -7.958824     -3.414804      5.712977
  C      -7.018735     -3.850988      6.844500
  C      -7.573026     -4.900592      7.772695
  C      -7.955919     -6.160699      7.288351
  C      -8.439475     -7.147710      8.142029
  C      -8.558162     -6.917987      9.524067
  C      -9.055796     -7.973078     10.431728
  C      -8.788569     -9.329725     10.175085
  C      -9.251501    -10.326660     11.033086
  C      -9.994573     -9.989374     12.166846
  C     -10.264898     -8.645949     12.435907
  C      -9.799517     -7.650141     11.579596
  C      -8.172346     -5.658457     10.009243
  C      -7.690571     -4.672812      9.149439
  C      -1.433206     -4.559515      6.689335
  C      -2.937984     -4.287248      6.764304
  C      -3.592522     -4.724756      8.100634
  C      -2.980405     -5.916936      8.860196
  C      -3.847916     -6.297889     10.033180
  C      -3.931061     -5.472652     11.164215
  C      -4.781733     -5.784059     12.221479
  C      -5.579626     -6.941209     12.192533
  C      -6.496354     -7.265690     13.306214
  C      -6.709279     -8.598041     13.699996
  C      -7.571565     -8.905210     14.750792
  C      -8.241458     -7.886482     15.431111
  C      -8.044115     -6.557349     15.048225
  C      -7.180336     -6.250548     13.997454
  C      -5.484900     -7.774581     11.066135
  C      -4.639729     -7.453018     10.005791
  H      -0.427876     -3.563874      2.369109
  H      -0.329524     -2.023346      1.490656
  H      -0.889398     -3.473942      0.645022
  H      -2.259554     -1.928881      2.905656
  H      -4.181931     -1.767596      1.250955
  H      -3.137119     -2.436920      0.004902
  H      -1.586951     -0.501214      0.182806
  H      -2.460835      0.116581      1.582848
  H      -4.945151      0.787029      1.282783
  H      -6.493668      2.005783     -0.195953
  H      -4.685057      3.344478     -4.079502
  H      -6.245061      4.550065     -5.573940
  H      -8.706949      4.376924     -5.221200
  H      -9.588245      2.969617     -3.361819
  H      -8.030169      1.739047     -1.885166
  H      -3.878608      1.263814     -3.539683
  H      -2.312710      0.073763     -2.051439
  H      -8.919068     -2.812403      3.162102
  H      -7.618081     -1.695033      2.680667
  H      -8.707055     -1.289064      4.037129
  H      -6.570160     -1.982844      4.975669
  H      -8.545888     -4.271232      5.348360
  H      -8.695973     -2.689966      6.092766
  H      -6.711424     -2.970364      7.430167
  H      -6.092978     -4.240392      6.387879
  H      -7.885635     -6.374247      6.217983
  H      -8.749961     -8.108075      7.727330
  H      -8.186703     -9.605059      9.307333
  H      -9.023063    -11.372257     10.819649
  H     -10.354997    -10.768176     12.840397
  H     -10.837172     -8.369411     13.322195
  H     -10.032027     -6.606018     11.794952
  H      -8.215737     -5.461833     11.081477
  H      -7.380765     -3.709118      9.560225
  H      -1.020826     -4.154088      5.754124
  H      -0.917516     -4.073494      7.530334
  H      -1.199258     -5.632250      6.732867
  H      -3.078031     -3.199539      6.689808
  H      -3.577473     -3.857398      8.779047
  H      -4.657145     -4.930965      7.915094
  H      -1.970596     -5.650941      9.210464
  H      -2.862733     -6.792030      8.204043
  H      -3.310861     -4.574375     11.222501
  H      -4.809151     -5.134780     13.098425
  H      -6.178225     -9.399787     13.184644
  H      -7.719353     -9.946786     15.042498
  H      -8.916106     -8.127236     16.254259
  H      -8.569783     -5.754737     15.568000
  H      -7.046763     -5.210302     13.692304
  H      -6.113681     -8.664152     11.006472
  H      -4.600503     -8.109384      9.132534
  N      -4.035493     -2.001862      4.766249
  N      -4.393659     -0.703892      4.119521
  H      -3.877323     -0.570365      3.233040
  H      -4.153524      0.075307      4.747886
  H      -5.404806     -0.656352      3.904996
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.207542124686
  N      -3.169748     -3.752572      2.496166
  C      -3.203231     -4.899727      1.588931
  C      -3.568111     -6.141247      2.386695
  N      -4.707509     -5.823541      3.275800
  C      -5.979682     -5.737995      2.526716
  C      -6.975074     -4.897107      3.302212
  N      -6.312502     -3.721295      3.871453
  Mo     -4.334099     -3.707879      4.102576
  N      -3.668315     -4.813356      5.577218
  C      -3.716079     -6.273318      5.477414
  C      -4.779452     -6.691630      4.472139
  H      -3.979580     -6.717715      6.450613
  H      -2.724320     -6.679127      5.202819
  H      -5.769265     -6.545477      4.926441
  H      -4.681468     -7.756780      4.197765
  H      -7.794665     -4.607646      2.623648
  H      -7.436149     -5.505953      4.101134
  H      -5.756591     -5.255258      1.565991
  H      -6.385537     -6.743417      2.316672
  H      -2.217884     -5.065679      1.126137
  H      -3.913193     -4.738922      0.755536
  H      -2.717869     -6.422192      3.023027
  H      -3.807976     -6.996715      1.730788
  C      -0.945886     -2.953424      1.628808
  C      -2.379362     -2.593841      2.032511
  C      -3.135120     -1.838873      0.923025
  C      -2.579069     -0.438705      0.623360
  C      -3.488280      0.343075     -0.290162
  C      -4.671573      0.915581      0.198760
  C      -5.543511      1.604771     -0.639633
  C      -5.264661      1.747448     -2.010799
  C      -6.185802      2.483144     -2.904750
  C      -5.692582      3.258370     -3.969293
  C      -6.560690      3.952032     -4.811371
  C      -7.941399      3.884778     -4.608955
  C      -8.445862      3.118221     -3.555628
  C      -7.577435      2.426082     -2.712358
  C      -4.079265      1.172416     -2.499722
  C      -3.209443      0.484035     -1.654814
  C      -8.215186     -2.132552      3.571458
  C      -7.243288     -2.791863      4.556902
  C      -7.987014     -3.441624      5.738728
  C      -7.037466     -3.877084      6.863016
  C      -7.583920     -4.929305      7.792792
  C      -7.959909     -6.191670      7.308291
  C      -8.436949     -7.181872      8.162018
  C      -8.555761     -6.952986      9.544667
  C      -9.045360     -8.011390     10.453229
  C      -8.766217     -9.365724     10.197509
  C      -9.220440    -10.365957     11.056334
  C      -9.965909    -10.034046     12.189603
  C     -10.248661     -8.693164     12.457516
  C      -9.792229     -7.693895     11.600362
  C      -8.176757     -5.691204     10.029995
  C      -7.701367     -4.702458      9.169899
  C      -1.452944     -4.515654      6.678145
  C      -2.961594     -4.266058      6.756418
  C      -3.606319     -4.714077      8.093670
  C      -2.974373     -5.894612      8.855490
  C      -3.837017     -6.281060     10.030268
  C      -3.921132     -5.456522     11.161585
  C      -4.770044     -5.770511     12.219540
  C      -5.564655     -6.929855     12.190881
  C      -6.479017     -7.256212     13.305682
  C      -6.685572     -8.588414     13.703073
  C      -7.544102     -8.896321     14.756809
  C      -8.217491     -7.878647     15.436193
  C      -8.027131     -6.549860     15.049135
  C      -7.166835     -6.242281     13.995582
  C      -5.467669     -7.762892     11.064817
  C      -4.624736     -7.438667     10.003634
  H      -0.472645     -3.582241      2.396117
  H      -0.345804     -2.038969      1.526050
  H      -0.905083     -3.480693      0.664950
  H      -2.297059     -1.927388      2.906285
  H      -4.193320     -1.749383      1.227651
  H      -3.142507     -2.434581     -0.004237
  H      -1.576743     -0.515265      0.178356
  H      -2.451489      0.115020      1.573194
  H      -4.911554      0.833160      1.264155
  H      -6.440507      2.066978     -0.223709
  H      -4.614778      3.338557     -4.121343
  H      -6.156277      4.555708     -5.625640
  H      -8.620540      4.426974     -5.268539
  H      -9.523274      3.052354     -3.394820
  H      -7.984021      1.810019     -1.908054
  H      -3.844065      1.249087     -3.562593
  H      -2.297396      0.043712     -2.065234
  H      -8.964446     -2.841249      3.190594
  H      -7.674391     -1.711651      2.709881
  H      -8.761541     -1.320561      4.072554
  H      -6.611227     -2.000619      4.992805
  H      -8.574052     -4.298798      5.375761
  H      -8.724379     -2.720527      6.125659
  H      -6.728964     -2.996332      7.448147
  H      -6.113859     -4.263242      6.399419
  H      -7.888322     -6.405444      6.238040
  H      -8.741834     -8.144833      7.748526
  H      -8.161751     -9.635542      9.329646
  H      -8.983311    -11.409661     10.843929
  H     -10.319130    -10.815458     12.864172
  H     -10.824855     -8.421710     13.343109
  H     -10.033055     -6.651684     11.814329
  H      -8.220998     -5.495172     11.102271
  H      -7.396159     -3.736871      9.580647
  H      -1.050015     -4.103750      5.741688
  H      -0.941735     -4.021694      7.517215
  H      -1.202382     -5.584750      6.721142
  H      -3.116984     -3.180352      6.682764
  H      -3.606044     -3.845963      8.771304
  H      -4.667528     -4.938904      7.909943
  H      -1.969269     -5.611262      9.205515
  H      -2.842627     -6.769920      8.202472
  H      -3.303357     -4.556490     11.219029
  H      -4.798480     -5.121513     13.096647
  H      -6.152010     -9.389317     13.188800
  H      -7.687036     -9.937595     15.050877
  H      -8.889103     -8.120595     16.261509
  H      -8.555402     -5.747879     15.567718
  H      -7.038144     -5.202394     13.687580
  H      -6.093301     -8.654765     11.007087
  H      -4.583680     -8.094878      9.130404
  N      -4.078324     -1.995674      4.753732
  N      -4.447589     -0.703461      4.099873
  H      -3.916192     -0.561018      3.223671
  H      -4.233659      0.080812      4.731814
  H      -5.454977     -0.670926      3.865057
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.207665436023
  N      -3.208701     -3.740253      2.490875
  C      -3.244494     -4.884461      1.578891
  C      -3.594418     -6.130862      2.375320
  N      -4.728730     -5.821541      3.274178
  C      -6.007598     -5.746315      2.534433
  C      -7.003805     -4.915434      3.319758
  N      -6.346062     -3.733457      3.882236
  Mo     -4.367081     -3.704406      4.101283
  N      -3.684204     -4.806033      5.570776
  C      -3.719398     -6.266083      5.468963
  C      -4.785128     -6.692886      4.469425
  H      -3.972194     -6.714612      6.442969
  H      -2.726587     -6.664008      5.186237
  H      -5.774106     -6.558477      4.928746
  H      -4.676505     -7.756323      4.192529
  H      -7.833186     -4.633895      2.649804
  H      -7.450880     -5.528683      4.123257
  H      -5.795912     -5.259177      1.573374
  H      -6.405757     -6.754917      2.324645
  H      -2.262708     -5.041926      1.105709
  H      -3.963721     -4.723895      0.753702
  H      -2.737492     -6.408639      3.003907
  H      -3.835130     -6.985909      1.719139
  C      -0.967890     -2.955880      1.652906
  C      -2.404601     -2.587955      2.036549
  C      -3.141385     -1.830125      0.916433
  C      -2.570478     -0.435521      0.617048
  C      -3.468778      0.353453     -0.300717
  C      -4.642506      0.947498      0.185126
  C      -5.505949      1.642075     -0.657554
  C      -5.227429      1.768952     -2.030138
  C      -6.140287      2.508571     -2.929190
  C      -5.639015      3.267974     -4.001365
  C      -6.499712      3.964520     -4.848597
  C      -7.880839      3.915740     -4.643676
  C      -8.393342      3.164926     -3.582796
  C      -7.532275      2.470006     -2.734320
  C      -4.050946      1.173788     -2.515671
  C      -3.189707      0.480121     -1.666379
  C      -8.261550     -2.156964      3.599273
  C      -7.278816     -2.811714      4.577028
  C      -8.011048     -3.469692      5.760861
  C      -7.053049     -3.904495      6.877922
  C      -7.592374     -4.958901      7.809231
  C      -7.964538     -6.222333      7.324021
  C      -8.436585     -7.215318      8.177323
  C      -8.553689     -6.988128      9.560606
  C      -9.037580     -8.048607     10.470095
  C      -8.749842     -9.401450     10.215705
  C      -9.198207    -10.403715     11.075297
  C      -9.945822    -10.074883     12.207805
  C     -10.237343     -8.735688     12.474441
  C      -9.787129     -7.734288     11.616508
  C      -8.178286     -5.725321     10.046777
  C      -7.707845     -4.733635      9.186989
  C      -1.466347     -4.490799      6.663535
  C      -2.977137     -4.254488      6.747826
  C      -3.613111     -4.710744      8.086136
  C      -2.966261     -5.882740      8.848886
  C      -3.823387     -6.270978     10.027088
  C      -3.904431     -5.446104     11.158437
  C      -4.752274     -5.758791     12.217661
  C      -5.548481     -6.917214     12.190364
  C      -6.463121     -7.240259     13.305818
  C      -6.670535     -8.570621     13.708673
  C      -7.530049     -8.873336     14.763075
  C      -8.204650     -7.852697     15.437462
  C      -8.013378     -6.525725     15.044937
  C      -7.151492     -6.223195     13.991158
  C      -5.452848     -7.751233     11.065123
  C      -4.611355     -7.428157     10.002510
  H      -0.509685     -3.587854      2.426638
  H      -0.361085     -2.044874      1.559275
  H      -0.916570     -3.482764      0.689365
  H      -2.329215     -1.920633      2.910469
  H      -4.201722     -1.730269      1.209624
  H      -3.143888     -2.428712     -0.008954
  H      -1.567938     -0.523422      0.173733
  H      -2.439927      0.118080      1.566414
  H      -4.880627      0.878331      1.251606
  H      -6.395196      2.121245     -0.244775
  H      -4.560501      3.333624     -4.155547
  H      -6.089102      4.555787     -5.668869
  H      -8.554182      4.460173     -5.307292
  H      -9.471306      3.113447     -3.420106
  H      -7.945047      1.865991     -1.924057
  H      -3.816821      1.238572     -3.579512
  H      -2.284839      0.022725     -2.073775
  H      -9.004626     -2.871094      3.216699
  H      -7.728208     -1.726037      2.738579
  H      -8.814333     -1.353566      4.107323
  H      -6.649404     -2.016940      5.010401
  H      -8.596576     -4.328310      5.398263
  H      -8.749498     -2.753781      6.155314
  H      -6.743609     -3.023290      7.462098
  H      -6.130896     -4.286675      6.408217
  H      -7.893967     -6.435037      6.253448
  H      -8.739099     -8.179602      7.764665
  H      -8.143893     -9.667552      9.347531
  H      -8.955219    -11.446401     10.863948
  H     -10.294157    -10.857884     12.883236
  H     -10.816347     -8.467667     13.359485
  H     -10.033451     -6.693078     11.828701
  H      -8.221384     -5.530879     11.119400
  H      -7.405107     -3.767143      9.598341
  H      -1.071798     -4.072875      5.726358
  H      -0.955675     -3.994262      7.501459
  H      -1.206382     -5.557855      6.702973
  H      -3.141533     -3.169965      6.676438
  H      -3.622944     -3.842599      8.763891
  H      -4.671876     -4.948798      7.904739
  H      -1.963236     -5.588041      9.196189
  H      -2.827052     -6.758745      8.198285
  H      -3.285683     -4.546540     11.214286
  H      -4.778734     -5.109310     13.094700
  H      -6.136795     -9.374231     13.198566
  H      -7.673609     -9.913209     15.061003
  H      -8.877291     -8.091189     16.262927
  H      -8.542363     -5.721035     15.559063
  H      -7.022058     -5.184794     13.679062
  H      -6.078655     -8.643205     11.008803
  H      -4.572077     -8.084666      9.129212
  N      -4.115127     -1.990429      4.749979
  N      -4.488187     -0.703149      4.088087
  H      -3.931594     -0.551404      3.229010
  H      -4.302974      0.083679      4.726015
  H      -5.487917     -0.682105      3.820714
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.207779964268
  N      -3.251784     -3.728485      2.489717
  C      -3.288679     -4.871224      1.575145
  C      -3.625640     -6.120757      2.372262
  N      -4.756545     -5.817496      3.277841
  C      -6.041071     -5.755198      2.545522
  C      -7.038789     -4.930734      3.335188
  N      -6.387210     -3.740524      3.887389
  Mo     -4.407314     -3.697850      4.101163
  N      -3.706764     -4.791867      5.566876
  C      -3.731789     -6.252272      5.467800
  C      -4.798916     -6.689568      4.473603
  H      -3.977530     -6.700337      6.443987
  H      -2.738102     -6.645469      5.181272
  H      -5.787270     -6.564550      4.936635
  H      -4.680969     -7.751990      4.196972
  H      -7.876443     -4.659968      2.671175
  H      -7.474140     -5.544496      4.144708
  H      -5.839563     -5.267293      1.582638
  H      -6.431451     -6.767494      2.339407
  H      -2.310317     -5.021787      1.092970
  H      -4.016183     -4.712747      0.756965
  H      -2.763394     -6.393079      2.995796
  H      -3.865323     -6.977188      1.717535
  C      -0.993083     -2.959537      1.685903
  C      -2.433814     -2.582669      2.045019
  C      -3.147743     -1.823149      0.911149
  C      -2.562594     -0.433405      0.615327
  C      -3.447103      0.362366     -0.309397
  C      -4.611564      0.978969      0.169314
  C      -5.463970      1.677822     -0.681107
  C      -5.183006      1.786453     -2.054643
  C      -6.085461      2.528626     -2.962041
  C      -5.573655      3.270497     -4.041443
  C      -6.425094      3.968975     -4.896718
  C      -7.807120      3.939492     -4.692522
  C      -8.330102      3.206081     -3.624437
  C      -7.478256      2.509271     -2.767996
  C      -4.014751      1.170340     -2.532613
  C      -3.164609      0.472586     -1.675625
  C      -8.319904     -2.182247      3.615102
  C      -7.323343     -2.824807      4.587389
  C      -8.042290     -3.486209      5.777337
  C      -7.074942     -3.917891      6.887300
  C      -7.605371     -4.973345      7.822688
  C      -7.973256     -6.238600      7.339079
  C      -8.437219     -7.233912      8.194213
  C      -8.549943     -7.006898      9.577791
  C      -9.026304     -8.068666     10.489912
  C      -8.730044     -9.420170     10.238264
  C      -9.174492    -10.423701     11.098605
  C      -9.926593    -10.097071     12.228990
  C     -10.226227     -8.759198     12.493089
  C      -9.779764     -7.756435     11.634778
  C      -8.178580     -5.742208     10.062559
  C      -7.715746     -4.748150      9.201095
  C      -1.485245     -4.460385      6.648060
  C      -2.997357     -4.234938      6.740110
  C      -3.624377     -4.697122      8.080731
  C      -2.961736     -5.860674      8.843126
  C      -3.811888     -6.257205     10.023617
  C      -3.894841     -5.435640     11.157302
  C      -4.737762     -5.756684     12.218143
  C      -5.526664     -6.920223     12.190321
  C      -6.435673     -7.252089     13.308015
  C      -6.630044     -8.583637     13.712600
  C      -7.484369     -8.892349     14.769553
  C      -8.167468     -7.877238     15.444618
  C      -7.989242     -6.549269     15.050138
  C      -7.131782     -6.240546     13.994284
  C      -5.428882     -7.750797     11.062798
  C      -4.592466     -7.419397      9.998534
  H      -0.551127     -3.591243      2.469414
  H      -0.380001     -2.052174      1.597899
  H      -0.930153     -3.490757      0.725215
  H      -2.368555     -1.913373      2.918600
  H      -4.211227     -1.715428      1.188765
  H      -3.139143     -2.424445     -0.012476
  H      -1.557732     -0.530765      0.179094
  H      -2.434433      0.119572      1.565365
  H      -4.849541      0.925650      1.236502
  H      -6.346037      2.174951     -0.274670
  H      -4.494102      3.321151     -4.195511
  H      -6.006370      4.546462     -5.722740
  H      -8.473131      4.485498     -5.362405
  H      -9.409001      3.169625     -3.462195
  H      -7.899150      1.918810     -1.951893
  H      -3.779042      1.221839     -3.596764
  H      -2.265973     -0.002005     -2.076681
  H      -9.055548     -2.905415      3.236254
  H      -7.797074     -1.744742      2.751668
  H      -8.879603     -1.385662      4.126303
  H      -6.697650     -2.023377      5.013424
  H      -8.627580     -4.347221      5.419928
  H      -8.780084     -2.772833      6.177827
  H      -6.763498     -3.035067      7.468117
  H      -6.154731     -4.297963      6.412111
  H      -7.906010     -6.450715      6.268030
  H      -8.736825     -8.200041      7.783410
  H      -8.122182     -9.683778      9.370377
  H      -8.925762    -11.465542     10.889046
  H     -10.272581    -10.881051     12.904499
  H     -10.809509     -8.493331     13.376139
  H     -10.032016     -6.715964     11.844113
  H      -8.217853     -5.548360     11.135514
  H      -7.415570     -3.780356      9.611437
  H      -1.099600     -4.039788      5.708428
  H      -0.974133     -3.959547      7.482884
  H      -1.217570     -5.525434      6.686437
  H      -3.169575     -3.151510      6.669702
  H      -3.643314     -3.828816      8.758188
  H      -4.680498     -4.948565      7.902073
  H      -1.961008     -5.554503      9.187392
  H      -2.815040     -6.735676      8.192655
  H      -3.281348     -4.532420     11.213884
  H      -4.765572     -5.109904     13.097361
  H      -6.089987     -9.383238     13.202167
  H      -7.617439     -9.933026     15.068935
  H      -8.836493     -8.120666     16.271692
  H      -8.525114     -5.748646     15.564197
  H      -7.012269     -5.201507     13.681317
  H      -6.047892     -8.647698     11.005611
  H      -4.551038     -8.073671      9.123470
  N      -4.163290     -1.979267      4.742489
  N      -4.540820     -0.696801      4.075812
  H      -3.963673     -0.532673      3.232679
  H      -4.383266      0.089886      4.721873
  H      -5.533821     -0.687603      3.784185
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.207899507436
  N      -3.287855     -3.710899      2.489946
  C      -3.322184     -4.850181      1.570681
  C      -3.648683     -6.105369      2.363494
  N      -4.778660     -5.812661      3.272899
  C      -6.065806     -5.757720      2.544931
  C      -7.066326     -4.942007      3.340046
  N      -6.421192     -3.748386      3.891501
  Mo     -4.440845     -3.692140      4.102756
  N      -3.724240     -4.786609      5.558520
  C      -3.744379     -6.246677      5.458111
  C      -4.812083     -6.688594      4.466027
  H      -3.985550     -6.696162      6.434865
  H      -2.750434     -6.636447      5.168514
  H      -5.800199     -6.571531      4.930968
  H      -4.687657     -7.749478      4.186609
  H      -7.908406     -4.675609      2.679854
  H      -7.495720     -5.560011      4.149677
  H      -5.871437     -5.264843      1.583068
  H      -6.449178     -6.772002      2.336742
  H      -2.345841     -4.992266      1.082424
  H      -4.054843     -4.691891      0.757494
  H      -2.783065     -6.374422      2.983537
  H      -3.884497     -6.960690      1.706132
  C      -1.014535     -2.949189      1.720656
  C      -2.459784     -2.568453      2.057354
  C      -3.154142     -1.807384      0.912606
  C      -2.557889     -0.421423      0.620242
  C      -3.430924      0.378063     -0.311767
  C      -4.588953      1.012676      0.158973
  C      -5.431857      1.712419     -0.699888
  C      -5.147535      1.803899     -2.074186
  C      -6.041168      2.545284     -2.990693
  C      -5.520672      3.271475     -4.076338
  C      -6.364257      3.968943     -4.940266
  C      -7.746694      3.953976     -4.738375
  C      -8.278266      3.236204     -3.663965
  C      -7.434319      2.540448     -2.799004
  C      -3.984682      1.171312     -2.543843
  C      -3.144161      0.472741     -1.678594
  C      -8.371130     -2.209040      3.634389
  C      -7.361470     -2.841852      4.599103
  C      -8.067847     -3.512739      5.790813
  C      -7.092453     -3.941462      6.893857
  C      -7.613782     -4.997413      7.833626
  C      -7.979960     -6.264285      7.353245
  C      -8.437573     -7.259873      8.211387
  C      -8.545404     -7.031180      9.594735
  C      -9.016803     -8.091598     10.510684
  C      -8.716754     -9.443037     10.263183
  C      -9.157441    -10.445242     11.127124
  C      -9.910069    -10.116937     12.257004
  C     -10.213100     -8.778938     12.517184
  C      -9.770152     -7.777630     11.655532
  C      -8.174613     -5.765257     10.076508
  C      -7.717722     -4.770908      9.212282
  C      -1.496988     -4.453685      6.627899
  C      -3.008832     -4.229451      6.728937
  C      -3.629735     -4.694005      8.071799
  C      -2.957802     -5.852448      8.833578
  C      -3.800948     -6.251513     10.018081
  C      -3.880134     -5.430841     11.152836
  C      -4.718823     -5.753539     12.216498
  C      -5.507163     -6.917666     12.190802
  C      -6.414029     -7.249896     13.310344
  C      -6.609607     -8.581095     13.715121
  C      -7.464703     -8.888762     14.771616
  C      -8.147395     -7.873326     15.446157
  C      -7.967257     -6.545473     15.052018
  C      -7.108866     -6.237738     13.996740
  C      -5.412327     -7.747919     11.062588
  C      -4.580287     -7.414683      9.995333
  H      -0.584410     -3.576129      2.514550
  H      -0.399575     -2.043055      1.634287
  H      -0.939577     -3.487271      0.764547
  H      -2.404358     -1.898312      2.931602
  H      -4.220476     -1.694437      1.176224
  H      -3.134761     -2.411245     -0.009326
  H      -1.550708     -0.526172      0.190172
  H      -2.432116      0.131239      1.570717
  H      -4.827245      0.975010      1.226879
  H      -6.309050      2.224092     -0.300443
  H      -4.440524      3.310970     -4.229014
  H      -5.938855      4.534208     -5.771337
  H      -8.406454      4.499202     -5.415035
  H      -9.357668      3.211089     -3.503372
  H      -7.861814      1.962111     -1.977665
  H      -3.746443      1.210612     -3.608006
  H      -2.249294     -0.015089     -2.072444
  H      -9.099114     -2.940624      3.257169
  H      -7.859359     -1.761603      2.769155
  H      -8.937606     -1.421528      4.151059
  H      -6.739837     -2.035834      5.021385
  H      -8.649724     -4.376699      5.434695
  H      -8.807520     -2.805774      6.198167
  H      -6.779854     -3.056831      7.471096
  H      -6.173385     -4.318281      6.414578
  H      -7.917328     -6.476625      6.281887
  H      -8.736974     -8.227127      7.803403
  H      -8.109408     -9.707555      9.395321
  H      -8.905745    -11.487249     10.920755
  H     -10.253375    -10.899777     12.935202
  H     -10.795779     -8.512053     13.400224
  H     -10.024606     -6.736849     11.861463
  H      -8.209125     -5.570512     11.149552
  H      -7.418158     -3.802263      9.620619
  H      -1.117143     -4.030616      5.687004
  H      -0.982067     -3.954437      7.461300
  H      -1.229004     -5.518714      6.662388
  H      -3.182576     -3.146218      6.660285
  H      -3.653162     -3.825555      8.749010
  H      -4.684472     -4.952585      7.895462
  H      -1.956692     -5.541330      9.172365
  H      -2.810672     -6.727899      8.183550
  H      -3.267400     -4.527028     11.207679
  H      -4.744140     -5.107396     13.096309
  H      -6.070539     -9.381453     13.204927
  H      -7.598697     -9.929531     15.071056
  H      -8.817585     -8.115913     16.272457
  H      -8.502924     -5.744385     15.565334
  H      -6.988410     -5.198755     13.683926
  H      -6.029604     -8.646068     11.005516
  H      -4.541933     -8.068151      9.119419
  N      -4.206919     -1.973430      4.748444
  N      -4.582076     -0.693404      4.080717
  H      -3.976592     -0.515274      3.260707
  H      -4.455987      0.090059      4.737225
  H      -5.563569     -0.692994      3.752174
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208027316588
  N      -3.326833     -3.687770      2.494887
  C      -3.358415     -4.823301      1.570929
  C      -3.676336     -6.083764      2.359192
  N      -4.806792     -5.801153      3.270648
  C      -6.094964     -5.752098      2.544630
  C      -7.098706     -4.942664      3.341535
  N      -6.459856     -3.746875      3.894501
  Mo     -4.479164     -3.680243      4.107504
  N      -3.747029     -4.775312      5.553283
  C      -3.765148     -6.235236      5.452380
  C      -4.833294     -6.680194      4.461648
  H      -4.004610     -6.684428      6.429851
  H      -2.770803     -6.623177      5.162236
  H      -5.821196     -6.568929      4.928632
  H      -4.704867     -7.739894      4.179725
  H      -7.942272     -4.679195      2.682004
  H      -7.526266     -5.563726      4.149970
  H      -5.904963     -5.256095      1.583388
  H      -6.472803     -6.767953      2.335188
  H      -2.384066     -4.958133      1.077143
  H      -4.095533     -4.665063      0.761856
  H      -2.808300     -6.349325      2.977416
  H      -3.907276     -6.938117      1.698973
  C      -1.037860     -2.933572      1.766569
  C      -2.488331     -2.548438      2.075443
  C      -3.160116     -1.788857      0.916657
  C      -2.554089     -0.406287      0.628549
  C      -3.413615      0.393346     -0.315521
  C      -4.564883      1.049017      0.142907
  C      -5.396451      1.746561     -0.728680
  C      -5.107633      1.814044     -2.103646
  C      -5.990052      2.552443     -3.033337
  C      -5.458246      3.257075     -4.127498
  C      -6.291581      3.951941     -5.003603
  C      -7.674620      3.955871     -4.805519
  C      -8.217324      3.259564     -3.722622
  C      -7.383687      2.566409     -2.845648
  C      -3.951134      1.160591     -2.560852
  C      -3.121837      0.464564     -1.683156
  C      -8.427726     -2.227372      3.652170
  C      -7.404445     -2.849824      4.609137
  C      -8.097897     -3.529421      5.803653
  C      -7.113629     -3.955267      6.899569
  C      -7.625009     -5.011324      7.844586
  C      -7.987465     -6.280917      7.369062
  C      -8.437154     -7.276241      8.231659
  C      -8.540628     -7.044051      9.614449
  C      -9.006129     -8.103022     10.534772
  C      -8.702929     -9.454360     10.291424
  C      -9.140744    -10.454942     11.158758
  C      -9.894132    -10.125079     12.288119
  C     -10.199552     -8.786818     12.544450
  C      -9.759111     -7.787221     11.679602
  C      -8.172389     -5.775692     10.091531
  C      -7.723111     -4.781694      9.223134
  C      -1.513424     -4.444339      6.609423
  C      -3.024303     -4.218988      6.720343
  C      -3.639027     -4.685192      8.065926
  C      -2.958509     -5.841034      8.823856
  C      -3.793378     -6.247443     10.011521
  C      -3.870929     -5.431130     11.149588
  C      -4.702050     -5.762272     12.216627
  C      -5.484289     -6.930511     12.191224
  C      -6.384047     -7.272209     13.313911
  C      -6.572405     -8.606205     13.712660
  C      -7.421856     -8.922571     14.771142
  C      -8.105602     -7.913412     15.453654
  C      -7.932533     -6.582796     15.065584
  C      -7.079817     -6.266310     14.008281
  C      -5.391239     -7.756517     11.059500
  C      -4.566819     -7.414797      9.988901
  H      -0.621032     -3.551386      2.574574
  H      -0.421284     -2.028739      1.678373
  H      -0.948450     -3.483378      0.818372
  H      -2.446411     -1.875921      2.948817
  H      -4.229958     -1.672025      1.162449
  H      -3.125441     -2.396908     -0.002183
  H      -1.542481     -0.516719      0.210532
  H      -2.436880      0.147870      1.579040
  H      -4.805198      1.031430      1.211123
  H      -6.268354      2.275375     -0.339511
  H      -4.377335      3.282136     -4.277881
  H      -5.857432      4.500443     -5.841358
  H      -8.326225      4.499075     -5.491712
  H      -9.297348      3.249264     -3.564644
  H      -7.819938      2.004914     -2.017253
  H      -3.709322      1.182001     -3.624754
  H      -2.231249     -0.039246     -2.066696
  H      -9.149023     -2.967463      3.278626
  H      -7.928456     -1.770579      2.783808
  H      -9.000078     -1.448063      4.174121
  H      -6.786670     -2.039039      5.026960
  H      -8.677019     -4.395960      5.449362
  H      -8.838915     -2.828121      6.218190
  H      -6.798702     -3.069025      7.472953
  H      -6.196124     -4.330580      6.415767
  H      -7.928363     -6.494778      6.297701
  H      -8.734012     -8.245508      7.826853
  H      -8.095822     -9.720394      9.423907
  H      -8.886235    -11.496883     10.955566
  H     -10.235992    -10.906591     12.968496
  H     -10.781829     -8.518290     13.427154
  H     -10.015883     -6.746259     11.882401
  H      -8.202556     -5.578424     11.164323
  H      -7.425809     -3.811300      9.628348
  H      -1.138711     -4.020901      5.666552
  H      -0.993791     -3.946173      7.440485
  H      -1.246512     -5.509639      6.641415
  H      -3.198291     -3.135694      6.653540
  H      -3.664381     -3.817077      8.743484
  H      -4.692931     -4.949008      7.892128
  H      -1.956697     -5.526435      9.157105
  H      -2.812143     -6.715061      8.171485
  H      -3.262921     -4.524163     11.204403
  H      -4.726349     -5.119482     13.098857
  H      -6.032221     -9.401750     13.196188
  H      -7.549892     -9.965498     15.066276
  H      -8.771820     -8.162293     16.281312
  H      -8.469450     -5.786683     15.585176
  H      -6.965110     -5.225131     13.700426
  H      -6.002919     -8.658328     11.001043
  H      -4.530021     -8.065058      9.110572
  N      -4.257690     -1.961454      4.758744
  N      -4.631073     -0.683067      4.093003
  H      -4.001675     -0.489115      3.295265
  H      -4.537670      0.095166      4.760883
  H      -5.601154     -0.693217      3.732087
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208154364233
  N      -3.372258     -3.659821      2.499606
  C      -3.404816     -4.790009      1.569297
  C      -3.712753     -6.056557      2.352118
  N      -4.841085     -5.785070      3.269172
  C      -6.131799     -5.738371      2.548534
  C      -7.136126     -4.935427      3.351101
  N      -6.500568     -3.740445      3.908938
  Mo     -4.518943     -3.664975      4.115595
  N      -3.769073     -4.763064      5.548423
  C      -3.786160     -6.222798      5.444206
  C      -4.858252     -6.667650      4.457479
  H      -4.021054     -6.673663      6.422125
  H      -2.792111     -6.607968      5.149812
  H      -5.844006     -6.560833      4.930356
  H      -4.728866     -7.726146      4.171388
  H      -7.981337     -4.671210      2.693865
  H      -7.561428     -5.561468      4.156997
  H      -5.947589     -5.238648      1.588088
  H      -6.506599     -6.754943      2.337471
  H      -2.434012     -4.918103      1.067113
  H      -4.148345     -4.630149      0.766411
  H      -2.840672     -6.320072      2.965617
  H      -3.941076     -6.908791      1.688248
  C      -1.067676     -2.913996      1.815309
  C      -2.523133     -2.523707      2.093300
  C      -3.171135     -1.767356      0.919513
  C      -2.556305     -0.387668      0.637308
  C      -3.399528      0.409486     -0.323327
  C      -4.544001      1.088436      0.118825
  C      -5.361348      1.782808     -0.768743
  C      -5.065187      1.822849     -2.143533
  C      -5.932048      2.558789     -3.089735
  C      -5.384534      3.237646     -4.192285
  C      -6.203174      3.930705     -5.083593
  C      -7.586804      3.958691     -4.892757
  C      -8.144960      3.288104     -3.801644
  C      -7.326072      2.596724     -2.909565
  C      -3.916045      1.144742     -2.584566
  C      -3.100705      0.452407     -1.691219
  C      -8.482970     -2.235199      3.693600
  C      -7.445756     -2.854810      4.636970
  C      -8.123991     -3.546775      5.833273
  C      -7.128134     -3.974479      6.917784
  C      -7.629178     -5.033117      7.865261
  C      -7.986490     -6.304734      7.391754
  C      -8.429397     -7.301352      8.256281
  C      -8.531345     -7.068136      9.638833
  C      -8.991936     -8.127956     10.560428
  C      -8.684961     -9.478649     10.318425
  C      -9.119589    -10.479649     11.186889
  C      -9.873887    -10.151190     12.316177
  C     -10.182525     -8.813246     12.571344
  C      -9.744994     -7.813322     11.705404
  C      -8.166855     -5.798193     10.113971
  C      -7.724191     -4.803037      9.243746
  C      -1.527776     -4.436835      6.589160
  C      -3.037145     -4.208798      6.711145
  C      -3.644564     -4.675716      8.060141
  C      -2.958203     -5.831885      8.811863
  C      -3.785273     -6.244172     10.002727
  C      -3.862540     -5.430222     11.142443
  C      -4.687217     -5.767632     12.212432
  C      -5.463145     -6.939945     12.188493
  C      -6.357465     -7.288679     13.313368
  C      -6.540865     -8.625289     13.706000
  C      -7.385296     -8.949438     14.766141
  C      -8.068044     -7.945434     15.456561
  C      -7.900030     -6.612272     15.074598
  C      -7.052819     -6.288039     14.015273
  C      -5.370150     -7.763935     11.055137
  C      -4.552286     -7.415926      9.981629
  H      -0.665556     -3.520061      2.639376
  H      -0.448952     -2.010941      1.723922
  H      -0.961926     -3.477998      0.877313
  H      -2.496386     -1.847670      2.964347
  H      -4.244732     -1.646783      1.145377
  H      -3.119813     -2.379954      0.004454
  H      -1.538352     -0.502292      0.236372
  H      -2.453424      0.169128      1.587582
  H      -4.789736      1.092135      1.186358
  H      -6.227691      2.330380     -0.392585
  H      -4.302779      3.244150     -4.337720
  H      -5.756836      4.459112     -5.927791
  H      -8.226831      4.500448     -5.590863
  H      -9.225615      3.296677     -3.648946
  H      -7.774586      2.055423     -2.074336
  H      -3.668864      1.144553     -3.647579
  H      -2.215045     -0.069767     -2.061904
  H      -9.201624     -2.979648      3.323407
  H      -7.997563     -1.767412      2.822653
  H      -9.056870     -1.464171      4.225843
  H      -6.829320     -2.042470      5.053203
  H      -8.701833     -4.413889      5.478672
  H      -8.864872     -2.852419      6.259493
  H      -6.808092     -3.089435      7.490125
  H      -6.214548     -4.348244      6.425331
  H      -7.928365     -6.518329      6.320305
  H      -8.722141     -8.271906      7.852074
  H      -8.077083     -9.744310      9.451441
  H      -8.861443    -11.520861     10.984828
  H     -10.213877    -10.933000     12.997098
  H     -10.764618     -8.545026     13.454111
  H     -10.004917     -6.772937     11.907632
  H      -8.194726     -5.600289     11.186654
  H      -7.430094     -3.831618      9.648017
  H      -1.158063     -4.013929      5.644000
  H      -1.002039     -3.939947      7.417148
  H      -1.262567     -5.502612      6.619033
  H      -3.210199     -3.125252      6.646371
  H      -3.667926     -3.808174      8.738360
  H      -4.698711     -4.941234      7.890341
  H      -1.954854     -5.516683      9.139383
  H      -2.815167     -6.704110      8.156283
  H      -3.259874     -4.519709     11.196010
  H      -4.711818     -5.126204     13.095462
  H      -6.000815     -9.416639     13.183289
  H      -7.509483     -9.994351     15.056562
  H      -8.730538     -8.199719     16.285536
  H      -8.436514     -5.820485     15.600756
  H      -6.942252     -5.244808     13.712304
  H      -5.976570     -8.669074     10.996671
  H      -4.516229     -8.064589      9.102259
  N      -4.307618     -1.947289      4.773667
  N      -4.689354     -0.671531      4.111594
  H      -4.043561     -0.459518      3.332266
  H      -4.629060      0.101973      4.788616
  H      -5.649558     -0.697589      3.725361
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208273486202
  N      -3.419148     -3.629854      2.507739
  C      -3.449891     -4.756348      1.572785
  C      -3.750001     -6.027682      2.350983
  N      -4.878188     -5.766125      3.271003
  C      -6.170011     -5.721138      2.553204
  C      -7.176264     -4.923133      3.358402
  N      -6.543766     -3.729734      3.922917
  Mo     -4.561851     -3.646554      4.126237
  N      -3.797269     -4.746456      5.549336
  C      -3.813989     -6.206232      5.442124
  C      -4.888650     -6.650174      4.457821
  H      -4.046490     -6.658558      6.419904
  H      -2.819696     -6.589113      5.145443
  H      -5.872704     -6.545799      4.935141
  H      -4.759238     -7.708028      4.169009
  H      -8.020623     -4.657171      2.700669
  H      -7.601843     -5.553270      4.160992
  H      -5.988925     -5.219757      1.593102
  H      -6.542889     -6.738398      2.341175
  H      -2.480705     -4.878763      1.065896
  H      -4.196917     -4.596159      0.773042
  H      -2.875282     -6.288840      2.961936
  H      -3.974615     -6.878515      1.683853
  C      -1.100486     -2.892965      1.867007
  C      -2.560193     -2.497124      2.112403
  C      -3.184176     -1.746027      0.922884
  C      -2.559881     -0.369787      0.644843
  C      -3.385203      0.423890     -0.334290
  C      -4.518728      1.131834      0.090406
  C      -5.320815      1.822665     -0.814051
  C      -5.020071      1.829373     -2.188320
  C      -5.869676      2.562690     -3.152129
  C      -5.305618      3.208381     -4.266331
  C      -6.107693      3.899414     -5.173993
  C      -7.491017      3.958612     -4.988536
  C      -8.065458      3.321046     -3.886127
  C      -7.263144      2.631688     -2.977700
  C      -3.882612      1.120577     -2.612135
  C      -3.082213      0.432434     -1.702148
  C      -8.538811     -2.236584      3.733135
  C      -7.489793     -2.855614      4.663694
  C      -8.154400     -3.560031      5.860633
  C      -7.147613     -3.989408      6.934638
  C      -7.639292     -5.050871      7.883704
  C      -7.988485     -6.325527      7.411922
  C      -8.423710     -7.324186      8.278145
  C      -8.525324     -7.090234      9.660710
  C      -8.977995     -8.153040     10.583173
  C      -8.666768     -9.502296     10.339011
  C      -9.095220    -10.505685     11.207799
  C      -9.846920    -10.181660     12.340038
  C     -10.158874     -8.845046     12.597892
  C      -9.727952     -7.842734     11.731139
  C      -8.168721     -5.817128     10.134022
  C      -7.734509     -4.819820      9.261929
  C      -1.548126     -4.419612      6.572751
  C      -3.056508     -4.193516      6.707087
  C      -3.652523     -4.663795      8.060180
  C      -2.959889     -5.823221      8.800761
  C      -3.777689     -6.243563      9.995209
  C      -3.851018     -5.435267     11.139107
  C      -4.667377     -5.780719     12.212971
  C      -5.439026     -6.955683     12.188554
  C      -6.325487     -7.313260     13.316852
  C      -6.505331     -8.653560     13.698852
  C      -7.341211     -8.988003     14.762642
  C      -8.018205     -7.990409     15.467507
  C      -7.854064     -6.653701     15.096180
  C      -7.015838     -6.319203     14.032881
  C      -5.350078     -7.773961     11.050628
  C      -4.540214     -7.418257      9.973743
  H      -0.713723     -3.484342      2.708642
  H      -0.479202     -1.992095      1.770402
  H      -0.977493     -3.473716      0.941713
  H      -2.548838     -1.815773      2.979256
  H      -4.261018     -1.619850      1.128834
  H      -3.117863     -2.364639      0.012914
  H      -1.535681     -0.489664      0.262036
  H      -2.472369      0.191449      1.593665
  H      -4.768712      1.160340      1.156507
  H      -6.178133      2.393004     -0.451365
  H      -4.223588      3.190444     -4.408300
  H      -5.648482      4.401908     -6.027067
  H      -8.118098      4.498729     -5.699448
  H      -9.146095      3.354066     -3.737312
  H      -7.724760      2.116185     -2.133332
  H      -3.632699      1.093149     -3.674146
  H      -2.205223     -0.112988     -2.059801
  H      -9.256588     -2.983470      3.365777
  H      -8.065567     -1.759282      2.860595
  H      -9.113123     -1.472508      4.275511
  H      -6.875140     -2.042243      5.080411
  H      -8.730312     -4.427567      5.504076
  H      -8.895899     -2.873042      6.297993
  H      -6.823352     -3.105781      7.506944
  H      -6.237888     -4.362104      6.433804
  H      -7.928600     -6.539721      6.340711
  H      -8.709583     -8.297063      7.874358
  H      -8.060358     -9.765225      9.470093
  H      -8.833646    -11.545412     11.003805
  H     -10.182231    -10.965343     13.021190
  H     -10.738466     -8.579521     13.483246
  H      -9.991380     -6.803854     11.935900
  H      -8.196748     -5.618011     11.206452
  H      -7.446604     -3.845946      9.665123
  H      -1.185295     -3.995540      5.625480
  H      -1.016609     -3.923121      7.397321
  H      -1.280959     -5.485025      6.599516
  H      -3.231354     -3.110053      6.645423
  H      -3.670194     -3.798157      8.740861
  H      -4.707877     -4.928809      7.897549
  H      -1.954443     -5.508797      9.122298
  H      -2.821250     -6.691695      8.139399
  H      -3.251910     -4.522426     11.192921
  H      -4.688918     -5.143204     13.098887
  H      -5.969112     -9.439740     13.164682
  H      -7.462904    -10.035520     15.044373
  H      -8.673874     -8.252121     16.299623
  H      -8.386105     -5.867149     15.634404
  H      -6.908489     -5.273172     13.738349
  H      -5.953863     -8.680658     10.991392
  H      -4.507876     -8.062820      9.091303
  N      -4.362967     -1.929993      4.791193
  N      -4.748954     -0.657192      4.125991
  H      -4.089929     -0.432933      3.361557
  H      -4.719627      0.114941      4.806870
  H      -5.699601     -0.698716      3.717459
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208377559150
  N      -3.469193     -3.605664      2.510032
  C      -3.502465     -4.728460      1.570554
  C      -3.792060     -6.003954      2.345993
  N      -4.915498     -5.750716      3.274321
  C      -6.212238     -5.709630      2.565569
  C      -7.217215     -4.917218      3.378492
  N      -6.585843     -3.723744      3.944743
  Mo     -4.603078     -3.631321      4.134258
  N      -3.823553     -4.730042      5.550386
  C      -3.834603     -6.189949      5.438798
  C      -4.913617     -6.635671      4.460195
  H      -4.059523     -6.646175      6.416481
  H      -2.840109     -6.567106      5.135351
  H      -5.894590     -6.535664      4.944674
  H      -4.782454     -7.692785      4.169130
  H      -8.065116     -4.651581      2.725148
  H      -7.636529     -5.551338      4.181159
  H      -6.039221     -5.207339      1.604530
  H      -6.583189     -6.728144      2.355178
  H      -2.536538     -4.845744      1.056188
  H      -4.255448     -4.567693      0.776582
  H      -2.912223     -6.263630      2.950192
  H      -4.017363     -6.853409      1.677216
  C      -1.138466     -2.880000      1.904052
  C      -2.600209     -2.477209      2.123628
  C      -3.203419     -1.727566      0.922836
  C      -2.568521     -0.354853      0.651020
  C      -3.373366      0.438039     -0.345883
  C      -4.494054      1.175983      0.061208
  C      -5.279029      1.866006     -0.859100
  C      -4.973055      1.841842     -2.231771
  C      -5.803770      2.574533     -3.212386
  C      -5.222412      3.186662     -4.336738
  C      -6.006369      3.877178     -5.260298
  C      -7.388690      3.969540     -5.081114
  C      -7.980202      3.365520     -3.968874
  C      -7.195957      2.676617     -3.044550
  C      -3.848440      1.102632     -2.638065
  C      -3.065113      0.415588     -1.712435
  C      -8.591423     -2.240905      3.784080
  C      -7.529939     -2.860128      4.700365
  C      -8.179310     -3.575340      5.899377
  C      -7.160320     -4.007933      6.960855
  C      -7.643140     -5.073920      7.909437
  C      -7.983942     -6.350311      7.436255
  C      -8.412781     -7.352614      8.301432
  C      -8.515867     -7.120989      9.684417
  C      -8.961331     -8.188602     10.605023
  C      -8.642502     -9.535648     10.357179
  C      -9.064323    -10.543777     11.223752
  C      -9.816447    -10.227125     12.357418
  C     -10.135772     -8.892811     12.619055
  C      -9.711641     -7.885698     11.754366
  C      -8.167528     -5.846199     10.159046
  C      -7.740183     -4.845171      9.287741
  C      -1.568079     -4.393555      6.557667
  C      -3.076590     -4.175741      6.703072
  C      -3.659299     -4.650986      8.060159
  C      -2.959599     -5.812690      8.790507
  C      -3.770177     -6.239539      9.987675
  C      -3.841641     -5.434433     11.133831
  C      -4.652454     -5.785123     12.210201
  C      -5.420247     -6.962582     12.185998
  C      -6.300709     -7.325701     13.317082
  C      -6.475732     -8.668071     13.694510
  C      -7.304356     -9.009021     14.761896
  C      -7.978635     -8.015631     15.475257
  C      -7.819707     -6.677043     15.108383
  C      -6.988968     -6.336086     14.041259
  C      -5.332934     -7.777598     11.045674
  C      -4.528571     -7.416847      9.966499
  H      -0.766920     -3.463979      2.757413
  H      -0.512104     -1.982594      1.808205
  H      -1.002335     -3.470507      0.987040
  H      -2.600144     -1.792613      2.987825
  H      -4.282455     -1.594299      1.112965
  H      -3.127684     -2.349342      0.015849
  H      -1.538134     -0.480467      0.286910
  H      -2.497051      0.209650      1.599074
  H      -4.748303      1.228078      1.125178
  H      -6.126063      2.459355     -0.509603
  H      -4.140578      3.142507     -4.474299
  H      -5.533701      4.353315     -6.121094
  H      -8.001684      4.509285     -5.804425
  H      -9.060358      3.424514     -3.824746
  H      -7.671364      2.187278     -2.192309
  H      -3.595244      1.050182     -3.698397
  H      -2.197987     -0.153379     -2.057410
  H      -9.310074     -2.988850      3.420578
  H      -8.129886     -1.756851      2.909404
  H      -9.163726     -1.482246      4.336809
  H      -6.916271     -2.045805      5.116925
  H      -8.754967     -4.442882      5.542376
  H      -8.919534     -2.894630      6.348779
  H      -6.830968     -3.126936      7.534398
  H      -6.256082     -4.378764      6.448921
  H      -7.921900     -6.562895      6.364970
  H      -8.692132     -8.326717      7.896334
  H      -8.035142     -9.793061      9.487313
  H      -8.796921    -11.581536     11.016710
  H     -10.146556    -11.014549     13.036894
  H     -10.716036     -8.632698     13.505529
  H      -9.981189     -6.849039     11.962595
  H      -8.196706     -5.648611     11.231633
  H      -7.458436     -3.869851      9.691718
  H      -1.213811     -3.966206      5.608604
  H      -1.033126     -3.895201      7.378984
  H      -1.294166     -5.457395      6.581232
  H      -3.257100     -3.092922      6.644633
  H      -3.671421     -3.787275      8.743338
  H      -4.715972     -4.916229      7.906471
  H      -1.953045     -5.497478      9.107950
  H      -2.822776     -6.677660      8.124365
  H      -3.245616     -4.519535     11.187312
  H      -4.672391     -5.149597     13.097571
  H      -5.941241     -9.450786     13.153652
  H      -7.422754    -10.057932     15.039465
  H      -8.628254     -8.282285     16.310537
  H      -8.349670     -5.893923     15.653577
  H      -6.885589     -5.288621     13.750410
  H      -5.934678     -8.685691     10.987440
  H      -4.497805     -8.059203      9.082451
  N      -4.410967     -1.913461      4.797477
  N      -4.810815     -0.647632      4.123710
  H      -4.142785     -0.412133      3.370431
  H      -4.809333      0.126204      4.803359
  H      -5.753647     -0.708298      3.698829
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208463546795
  N      -3.513632     -3.583902      2.516047
  C      -3.544594     -4.705275      1.574238
  C      -3.828126     -5.983220      2.347719
  N      -4.950395     -5.735484      3.279064
  C      -6.249610     -5.698897      2.574488
  C      -7.255772     -4.910619      3.390560
  N      -6.626789     -3.716223      3.958280
  Mo     -4.644080     -3.615924      4.142412
  N      -3.855397     -4.712809      5.555933
  C      -3.862358     -6.172844      5.441834
  C      -4.942065     -6.620253      4.464901
  H      -4.084185     -6.631763      6.418802
  H      -2.867357     -6.546748      5.135554
  H      -5.922176     -6.523176      4.951347
  H      -4.808329     -7.677091      4.173705
  H      -8.104936     -4.646044      2.738435
  H      -7.671808     -5.546845      4.193136
  H      -6.081218     -5.197068      1.612391
  H      -6.618218     -6.718753      2.365482
  H      -2.578620     -4.818251      1.058628
  H      -4.298843     -4.544998      0.781483
  H      -2.946199     -6.241448      2.949456
  H      -4.052417     -6.832276      1.677957
  C      -1.172486     -2.869876      1.941998
  C      -2.635498     -2.459926      2.136586
  C      -3.218165     -1.712603      0.924241
  C      -2.572094     -0.343954      0.656464
  C      -3.357604      0.449608     -0.355387
  C      -4.461373      1.219561      0.036808
  C      -5.231842      1.908826     -0.896610
  C      -4.926712      1.852501     -2.267897
  C      -5.742692      2.582620     -3.262733
  C      -5.149809      3.158480     -4.400432
  C      -5.919827      3.846130     -5.337611
  C      -7.299759      3.971761     -5.159122
  C      -7.902696      3.403947     -4.033884
  C      -7.132290      2.717937     -3.095890
  C      -3.817655      1.082675     -2.659292
  C      -3.049311      0.396138     -1.720633
  C      -8.642309     -2.243858      3.818648
  C      -7.570878     -2.861603      4.724658
  C      -8.208646     -3.585418      5.925000
  C      -7.180499     -4.019560      6.977291
  C      -7.656296     -5.089095      7.925643
  C      -7.989152     -6.367271      7.451129
  C      -8.409841     -7.373725      8.315574
  C      -8.511524     -7.145192      9.699467
  C      -8.945901     -8.218562     10.619241
  C      -8.620214     -9.562794     10.364582
  C      -9.031580    -10.576763     11.229403
  C      -9.778949    -10.268924     12.368353
  C     -10.104911     -8.937761     12.637013
  C      -9.691982     -7.924719     11.773606
  C      -8.172416     -5.868084     10.175211
  C      -7.754128     -4.862613      9.304248
  C      -1.593592     -4.361699      6.545520
  C      -3.102794     -4.156015      6.703125
  C      -3.668397     -4.638053      8.064539
  C      -2.961649     -5.804416      8.780830
  C      -3.763425     -6.238604      9.981574
  C      -3.828396     -5.438962     11.131916
  C      -4.632231     -5.795259     12.211782
  C      -5.399387     -6.973239     12.186812
  C      -6.272220     -7.341656     13.321960
  C      -6.445280     -8.685771     13.693942
  C      -7.265613     -9.031880     14.766054
  C      -7.934018     -8.041874     15.489879
  C      -7.777303     -6.701730     15.128441
  C      -6.954700     -6.355617     14.056638
  C      -5.317865     -7.782677     11.042282
  C      -4.520362     -7.416633      9.959933
  H      -0.816085     -3.445833      2.807194
  H      -0.540736     -1.976105      1.846056
  H      -1.024238     -3.470920      1.033801
  H      -2.645710     -1.771143      2.997426
  H      -4.298763     -1.571090      1.099514
  H      -3.134920     -2.337889      0.020391
  H      -1.537270     -0.476785      0.307844
  H      -2.512933      0.223878      1.603174
  H      -4.714593      1.296738      1.098829
  H      -6.065760      2.526086     -0.557955
  H      -4.069270      3.087856     -4.537764
  H      -5.438139      4.293862     -6.208615
  H      -7.902007      4.509297     -5.893024
  H      -8.981292      3.488973     -3.890196
  H      -7.617204      2.256690     -2.233375
  H      -3.565615      1.004906     -3.718221
  H      -2.194967     -0.197582     -2.055327
  H      -9.361945     -2.992880      3.459564
  H      -8.189336     -1.757241      2.941618
  H      -9.212533     -1.488258      4.378000
  H      -6.959586     -2.045552      5.141330
  H      -8.783317     -4.453538      5.567514
  H      -8.948446     -2.910004      6.383054
  H      -6.847820     -3.140107      7.551318
  H      -6.280627     -4.388820      6.456606
  H      -7.926435     -6.578523      6.379665
  H      -8.682944     -8.349714      7.910099
  H      -8.016238     -9.812977      9.490087
  H      -8.759927    -11.612184     11.016497
  H     -10.100418    -11.060956     13.046733
  H     -10.682329     -8.684835     13.527669
  H      -9.966778     -6.890724     11.987469
  H      -8.201685     -5.672098     11.248075
  H      -7.478877     -3.885131      9.708380
  H      -1.250038     -3.928395      5.595285
  H      -1.055479     -3.861890      7.363999
  H      -1.310781     -5.423387      6.563656
  H      -3.291426     -3.074188      6.649015
  H      -3.670188     -3.777500      8.751894
  H      -4.727593     -4.900316      7.923827
  H      -1.953114     -5.490225      9.093424
  H      -2.828102     -6.664599      8.108062
  H      -3.232750     -4.523782     11.185914
  H      -4.646627     -5.163680     13.102194
  H      -5.915452     -9.466021     13.144999
  H      -7.382859    -10.081903     15.038645
  H      -8.576702     -8.312925     16.329122
  H      -8.302507     -5.921046     15.681830
  H      -6.853116     -5.306971     13.770221
  H      -5.919840     -8.690747     10.985099
  H      -4.494222     -8.055073      9.072837
  N      -4.460017     -1.896361      4.803333
  N      -4.863436     -0.635926      4.116568
  H      -4.181523     -0.392306      3.378049
  H      -4.889111      0.139856      4.793657
  H      -5.795465     -0.710378      3.670215
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208529574759
  N      -3.560232     -3.564628      2.516320
  C      -3.593358     -4.682980      1.570798
  C      -3.866957     -5.964340      2.342397
  N      -4.983912     -5.722772      3.281526
  C      -6.288386     -5.693816      2.586060
  C      -7.293727     -4.912093      3.409727
  N      -6.667886     -3.714613      3.974669
  Mo     -4.684430     -3.602458      4.146065
  N      -3.884188     -4.695626      5.556006
  C      -3.881586     -6.155383      5.438678
  C      -4.963223     -6.608744      4.466428
  H      -4.095292     -6.618190      6.415599
  H      -2.885990     -6.522386      5.126050
  H      -5.941590     -6.518812      4.957246
  H      -4.823727     -7.664496      4.174120
  H      -8.148640     -4.651479      2.763540
  H      -7.700972     -5.551216      4.214463
  H      -6.129773     -5.190751      1.622856
  H      -6.652308     -6.715761      2.379015
  H      -2.630218     -4.790342      1.048882
  H      -4.353117     -4.522448      0.783705
  H      -2.980322     -6.221139      2.937611
  H      -4.092968     -6.812523      1.672183
  C      -1.207593     -2.865185      1.973008
  C      -2.670954     -2.446301      2.145883
  C      -3.232387     -1.698226      0.923985
  C      -2.573362     -0.334529      0.662022
  C      -3.338860      0.461447     -0.362895
  C      -4.428032      1.258453      0.014921
  C      -5.183427      1.948202     -0.930471
  C      -4.876597      1.865663     -2.299907
  C      -5.678368      2.593839     -3.307642
  C      -5.074711      3.139556     -4.454493
  C      -5.831737      3.824668     -5.404084
  C      -7.209341      3.977881     -5.228955
  C      -7.822952      3.440391     -4.094655
  C      -7.065470      2.756867     -3.144324
  C      -3.780338      1.070770     -2.676682
  C      -3.027568      0.383375     -1.726222
  C      -8.694033     -2.255418      3.855298
  C      -7.611489     -2.868456      4.751580
  C      -8.236747     -3.599522      5.954161
  C      -7.199234     -4.033841      6.997194
  C      -7.666257     -5.106818      7.946193
  C      -7.992424     -6.386301      7.470964
  C      -8.405059     -7.396186      8.335148
  C      -8.504936     -7.169979      9.719536
  C      -8.930250     -8.246766     10.639356
  C      -8.595474     -9.588551     10.382991
  C      -8.998265    -10.606316     11.247398
  C      -9.746183    -10.304501     12.387511
  C     -10.081389     -8.975918     12.657714
  C      -9.676834     -7.959071     11.794937
  C      -8.173061     -5.891480     10.195868
  C      -7.762671     -4.882529      9.325149
  C      -1.618018     -4.327607      6.529865
  C      -3.127913     -4.134631      6.698372
  C      -3.678569     -4.622485      8.063498
  C      -2.963750     -5.790716      8.768960
  C      -3.757252     -6.232796      9.972492
  C      -3.819216     -5.437212     11.125933
  C      -4.616460     -5.800003     12.208512
  C      -5.379730     -6.980677     12.183358
  C      -6.245401     -7.355407     13.321910
  C      -6.411756     -8.700818     13.692129
  C      -7.225525     -9.051900     14.767532
  C      -7.894440     -8.065889     15.496634
  C      -7.744451     -6.724597     15.136921
  C      -6.928157     -6.373491     14.061929
  C      -5.300729     -7.786096     11.035810
  C      -4.509864     -7.413602      9.950696
  H      -0.867068     -3.439655      2.845772
  H      -0.568914     -1.975907      1.882156
  H      -1.050364     -3.471186      1.069426
  H      -2.689537     -1.755607      3.005279
  H      -4.314222     -1.548353      1.085034
  H      -3.142103     -2.325542      0.022129
  H      -1.534303     -0.475314      0.329182
  H      -2.525325      0.235297      1.608088
  H      -4.680625      1.357295      1.075224
  H      -6.006169      2.586013     -0.602751
  H      -3.995485      3.047326     -4.589460
  H      -5.341595      4.248761     -6.282175
  H      -7.801488      4.513492     -5.972489
  H      -8.900000      3.547069     -3.953367
  H      -7.559256      2.319261     -2.274553
  H      -3.526751      0.973725     -3.733655
  H      -2.183636     -0.230797     -2.050302
  H      -9.412772     -3.007568      3.500952
  H      -8.250004     -1.766489      2.974984
  H      -9.263169     -1.503220      4.420078
  H      -7.002532     -2.049832      5.166362
  H      -8.810710     -4.469058      5.598491
  H      -8.975557     -2.928491      6.420079
  H      -6.863677     -3.154963      7.570389
  H      -6.303437     -4.400254      6.468191
  H      -7.931830     -6.595650      6.399041
  H      -8.673742     -8.373304      7.929900
  H      -7.991390     -9.833522      9.507227
  H      -8.719994    -11.639866     11.032999
  H     -10.060973    -11.099536     13.065514
  H     -10.659729     -8.728060     13.549051
  H      -9.958603     -6.927125     12.010027
  H      -8.200971     -5.697108     11.269086
  H      -7.492516     -3.903676      9.729091
  H      -1.284908     -3.888575      5.578510
  H      -1.078353     -3.825690      7.346004
  H      -1.326606     -5.386996      6.543148
  H      -3.325598     -3.054152      6.647789
  H      -3.672966     -3.764424      8.754047
  H      -4.739291     -4.884267      7.934098
  H      -1.954081     -5.475505      9.077167
  H      -2.831506     -6.647002      8.091000
  H      -3.226399     -4.520201     11.180172
  H      -4.628318     -5.171437     13.101161
  H      -5.881699     -9.478195     13.139230
  H      -7.337603    -10.102906     15.038603
  H      -8.531865     -8.341321     16.338440
  H      -8.270318     -5.946833     15.693860
  H      -6.831879     -5.324000     13.777019
  H      -5.899897     -8.696217     10.979472
  H      -4.485455     -8.049012      9.061293
  N      -4.506687     -1.879331      4.800098
  N      -4.927002     -0.627356      4.105844
  H      -4.234352     -0.367684      3.383138
  H      -4.981281      0.146567      4.783310
  H      -5.847931     -0.720395      3.640644
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208583716046
  N      -3.602609     -3.542900      2.524167
  C      -3.634096     -4.658710      1.575146
  C      -3.904361     -5.942618      2.343762
  N      -5.020426     -5.704494      3.284768
  C      -6.326442     -5.679488      2.591704
  C      -7.333069     -4.901438      3.417378
  N      -6.710288     -3.702737      3.983307
  Mo     -4.726774     -3.584901      4.153095
  N      -3.920329     -4.677234      5.560435
  C      -3.915046     -6.136753      5.441429
  C      -4.995984     -6.591894      4.468909
  H      -4.127887     -6.601372      6.417564
  H      -2.919141     -6.502151      5.127636
  H      -5.974811     -6.505730      4.959235
  H      -4.852872     -7.646978      4.175942
  H      -8.189179     -4.642157      2.772159
  H      -7.738662     -5.541960      4.221822
  H      -6.171599     -5.175867      1.628052
  H      -6.687419     -6.702393      2.384722
  H      -2.671061     -4.761812      1.052257
  H      -4.394882     -4.496760      0.789558
  H      -3.016712     -6.199586      2.937390
  H      -4.130403     -6.789765      1.672262
  C      -1.238045     -2.857233      2.020084
  C      -2.702195     -2.429950      2.163731
  C      -3.238212     -1.685873      0.928240
  C      -2.568318     -0.326323      0.671010
  C      -3.315550      0.470070     -0.366951
  C      -4.388040      1.295513     -0.003096
  C      -5.130798      1.983002     -0.960188
  C      -4.827125      1.869908     -2.328013
  C      -5.618164      2.592499     -3.348263
  C      -5.008457      3.104662     -4.507309
  C      -5.756114      3.783670     -5.468725
  C      -7.130448      3.964220     -5.293394
  C      -7.750060      3.460462     -4.147023
  C      -7.001861      2.782998     -3.184915
  C      -3.745624      1.048700     -2.690716
  C      -3.005951      0.363176     -1.728711
  C      -8.745823     -2.254409      3.883564
  C      -7.653771     -2.865228      4.770061
  C      -8.268083     -3.603820      5.974194
  C      -7.221745     -4.040099      7.007874
  C      -7.680042     -5.116682      7.957145
  C      -8.003929     -6.396107      7.480150
  C      -8.406252     -7.410401      8.343891
  C      -8.497701     -7.188920      9.729713
  C      -8.911580     -8.270415     10.649262
  C      -8.571474     -9.609699     10.386585
  C      -8.963538    -10.632319     11.250193
  C      -9.705778    -10.337629     12.395866
  C     -10.046394     -9.011743     12.672273
  C      -9.652711     -7.990066     11.810186
  C      -8.168638     -5.910373     10.207643
  C      -7.768481     -4.896957      9.337269
  C      -1.648379     -4.294269      6.515322
  C      -3.158467     -4.112641      6.696908
  C      -3.691399     -4.604868      8.066751
  C      -2.971959     -5.780053      8.756076
  C      -3.754686     -6.230453      9.963696
  C      -3.811152     -5.439652     11.120783
  C      -4.599152     -5.809823     12.207592
  C      -5.358159     -6.993386     12.183196
  C      -6.214101     -7.375703     13.326371
  C      -6.374068     -8.722915     13.692615
  C      -7.179305     -9.080356     14.772253
  C      -7.846389     -8.099233     15.509810
  C      -7.702722     -6.756242     15.154122
  C      -6.894898     -6.398810     14.074851
  C      -5.283523     -7.794209     11.032339
  C      -4.502132     -7.414405      9.942995
  H      -0.915540     -3.423286      2.905255
  H      -0.593290     -1.972163      1.929825
  H      -1.068478     -3.474647      1.126436
  H      -2.733194     -1.734360      3.018683
  H      -4.321577     -1.529077      1.070252
  H      -3.136006     -2.317417      0.030610
  H      -1.525293     -0.473801      0.354043
  H      -2.531814      0.246268      1.615688
  H      -4.636869      1.418461      1.055414
  H      -5.940756      2.642141     -0.643104
  H      -3.931298      2.991160     -4.642743
  H      -5.261109      4.181590     -6.356254
  H      -7.715371      4.495038     -6.046096
  H      -8.824742      3.588691     -4.005243
  H      -7.500997      2.371750     -2.305412
  H      -3.494045      0.929370     -3.745876
  H      -2.174503     -0.272895     -2.042625
  H      -9.465889     -3.008138      3.535174
  H      -8.309684     -1.764912      2.999653
  H      -9.311528     -1.503697      4.453401
  H      -7.046530     -2.045152      5.183818
  H      -8.842393     -4.473534      5.619546
  H      -9.005159     -2.936397      6.447890
  H      -6.881263     -3.162514      7.580013
  H      -6.331221     -4.405216      6.469248
  H      -7.949895     -6.602163      6.407244
  H      -8.673319     -8.387980      7.938505
  H      -7.971813     -9.848508      9.506046
  H      -8.681715    -11.663932     11.030841
  H     -10.011958    -11.136540     13.073293
  H     -10.620944     -8.770050     13.567813
  H      -9.938402     -6.960167     12.029921
  H      -8.190083     -5.719441     11.281595
  H      -7.499625     -3.917956      9.741549
  H      -1.326669     -3.849487      5.562714
  H      -1.105296     -3.791514      7.328671
  H      -1.350113     -5.351762      6.522638
  H      -3.364591     -3.033432      6.650139
  H      -3.669152     -3.750326      8.761347
  H      -4.755799     -4.858654      7.953214
  H      -1.959137     -5.468584      9.057482
  H      -2.846027     -6.631067      8.070531
  H      -3.221475     -4.520647     11.174565
  H      -4.606713     -5.184769     13.102679
  H      -5.845655     -9.496854     13.133314
  H      -7.286405    -10.132689     15.040050
  H      -8.476879     -8.380272     16.354942
  H      -8.227183     -5.981905     15.717263
  H      -6.803757     -5.347985     13.793194
  H      -5.879073     -8.706760     10.978020
  H      -4.481106     -8.046343      9.051106
  N      -4.555812     -1.859158      4.802612
  N      -4.983468     -0.614726      4.096702
  H      -4.278267     -0.342683      3.391166
  H      -5.067151      0.158480      4.771906
  H      -5.891005     -0.723783      3.609363
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208622553924
  N      -3.641488     -3.528283      2.526427
  C      -3.668480     -4.642403      1.575115
  C      -3.932326     -5.929026      2.341645
  N      -5.048386     -5.696731      3.283962
  C      -6.355247     -5.681490      2.591934
  C      -7.366491     -4.909807      3.417808
  N      -6.751697     -3.706442      3.981853
  Mo     -4.768525     -3.575371      4.152466
  N      -3.956913     -4.661644      5.560860
  C      -3.941052     -6.120717      5.441498
  C      -5.017514     -6.584608      4.467821
  H      -4.151613     -6.587232      6.417224
  H      -2.942389     -6.479174      5.128372
  H      -5.997733     -6.507743      4.956690
  H      -4.864725     -7.638202      4.174689
  H      -8.225141     -4.656739      2.773424
  H      -7.767726     -5.552009      4.223181
  H      -6.205096     -5.177066      1.627883
  H      -6.708670     -6.707102      2.385561
  H      -2.705583     -4.739130      1.050876
  H      -4.431071     -4.482178      0.791057
  H      -3.042872     -6.183443      2.933722
  H      -4.155909     -6.775986      1.669117
  C      -1.267029     -2.856210      2.053703
  C      -2.730709     -2.420091      2.176888
  C      -3.245121     -1.675765      0.932628
  C      -2.559342     -0.323591      0.677482
  C      -3.290500      0.476636     -0.368874
  C      -4.345571      1.327946     -0.014009
  C      -5.076580      2.017163     -0.978799
  C      -4.778228      1.879782     -2.345734
  C      -5.558858      2.602216     -3.374086
  C      -4.943892      3.087248     -4.541856
  C      -5.682583      3.765223     -5.511035
  C      -7.053109      3.971932     -5.334833
  C      -7.677885      3.495569     -4.179691
  C      -6.938600      2.819096     -3.209916
  C      -3.712720      1.034087     -2.699344
  C      -2.984930      0.346754     -1.729808
  C      -8.800796     -2.276517      3.888111
  C      -7.699826     -2.876288      4.771473
  C      -8.304794     -3.619066      5.977833
  C      -7.251763     -4.049561      7.007179
  C      -7.699156     -5.126836      7.960668
  C      -8.021214     -6.408202      7.487479
  C      -8.411923     -7.423368      8.355461
  C      -8.492891     -7.200881      9.741677
  C      -8.894903     -8.282924     10.665614
  C      -8.550680     -9.620852     10.402190
  C      -8.932181    -10.644119     11.269683
  C      -9.668056    -10.351165     12.420216
  C     -10.012441     -9.026596     12.697445
  C      -9.629152     -8.004320     11.831489
  C      -8.165787     -5.920316     10.215821
  C      -7.777445     -4.905878      9.341370
  C      -1.683849     -4.255055      6.502623
  C      -3.194782     -4.089504      6.693439
  C      -3.712818     -4.586324      8.066968
  C      -2.984404     -5.762832      8.744653
  C      -3.755079     -6.222697      9.956446
  C      -3.804677     -5.437620     11.117855
  C      -4.581687     -5.816331     12.209579
  C      -5.336195     -7.002854     12.185877
  C      -6.180712     -7.394330     13.334510
  C      -6.331595     -8.743657     13.696511
  C      -7.126972     -9.109056     14.780759
  C      -7.793062     -8.134183     15.527271
  C      -7.658225     -6.789085     15.176000
  C      -6.860178     -6.423663     14.092164
  C      -5.268689     -7.797834     11.030375
  C      -4.498153     -7.409532      9.936170
  H      -0.958665     -3.419306      2.945884
  H      -0.616573     -1.975041      1.966212
  H      -1.090662     -3.479751      1.165493
  H      -2.769095     -1.722546      3.030031
  H      -4.328571     -1.508577      1.061359
  H      -3.138203     -2.311909      0.038721
  H      -1.514957     -0.482589      0.370633
  H      -2.526015      0.251176      1.620801
  H      -4.588045      1.470617      1.043570
  H      -5.872717      2.696422     -0.669158
  H      -3.869206      2.953640     -4.678470
  H      -5.183336      4.141816     -6.405468
  H      -7.631045      4.501822     -6.093607
  H      -8.749730      3.644441     -4.036811
  H      -7.442370      2.429371     -2.323306
  H      -3.464774      0.897358     -3.753268
  H      -2.166419     -0.309219     -2.036583
  H      -9.516974     -3.036780      3.545867
  H      -8.372207     -1.787465      3.000205
  H      -9.368620     -1.527527      4.458037
  H      -7.097839     -2.050773      5.181562
  H      -8.875530     -4.492204      5.625674
  H      -9.043623     -2.955485      6.454210
  H      -6.911672     -3.169209      7.575247
  H      -6.362959     -4.412011      6.464107
  H      -7.975626     -6.615102      6.414240
  H      -8.678020     -8.402790      7.953819
  H      -7.956222     -9.857841      9.517659
  H      -8.647336    -11.674670     11.049788
  H      -9.965974    -11.150571     13.100592
  H     -10.581616     -8.786607     13.596858
  H      -9.917674     -6.975326     12.051669
  H      -8.179151     -5.728338     11.289882
  H      -7.509965     -3.924954      9.742000
  H      -1.372497     -3.804856      5.549163
  H      -1.141530     -3.748949      7.314265
  H      -1.375751     -5.309661      6.505517
  H      -3.413205     -3.012589      6.648671
  H      -3.681700     -3.734028      8.764008
  H      -4.778429     -4.839154      7.965333
  H      -1.970075     -5.449628      9.038979
  H      -2.861029     -6.609991      8.053904
  H      -3.218077     -4.516630     11.171069
  H      -4.584022     -5.195780     13.107833
  H      -5.804126     -9.513024     13.130073
  H      -7.226866    -10.162985     15.045499
  H      -8.415742     -8.421798     16.375970
  H      -8.182077     -6.019355     15.745937
  H      -6.776068     -5.371270     13.814052
  H      -5.861520     -8.712277     10.976601
  H      -4.482780     -8.036508      9.040633
  N      -4.610790     -1.845703      4.796393
  N      -5.043261     -0.609636      4.080306
  H      -4.323296     -0.324161      3.395536
  H      -5.157907      0.161134      4.753744
  H      -5.933952     -0.733720      3.566288
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208645375443
  N      -3.667430     -3.518809      2.531103
  C      -3.690113     -4.631231      1.577417
  C      -3.952458     -5.919461      2.341973
  N      -5.071138     -5.689810      3.282088
  C      -6.376277     -5.680062      2.586374
  C      -7.392521     -4.911667      3.408972
  N      -6.784200     -3.705198      3.973046
  Mo     -4.801741     -3.568123      4.151296
  N      -3.990762     -4.650642      5.562149
  C      -3.969990     -6.109556      5.444173
  C      -5.040542     -6.578167      4.466055
  H      -4.183661     -6.576207      6.419088
  H      -2.968991     -6.465460      5.135367
  H      -6.023453     -6.507442      4.950625
  H      -4.880536     -7.630700      4.173026
  H      -8.250915     -4.662955      2.762451
  H      -7.793830     -5.554423      4.213979
  H      -6.225746     -5.175129      1.622573
  H      -6.724687     -6.707073      2.379140
  H      -2.726740     -4.724301      1.053671
  H      -4.452698     -4.471333      0.793307
  H      -3.063538     -6.172826      2.935474
  H      -4.173255     -6.766125      1.668148
  C      -1.284930     -2.854797      2.088877
  C      -2.748694     -2.413629      2.192395
  C      -3.245018     -1.670273      0.940542
  C      -2.549089     -0.322638      0.687831
  C      -3.269638      0.479648     -0.364345
  C      -4.308327      1.353514     -0.015447
  C      -5.031823      2.042980     -0.985704
  C      -4.742420      1.882986     -2.352205
  C      -5.516537      2.604449     -3.386137
  C      -4.900112      3.065446     -4.562735
  C      -5.633417      3.741957     -5.537086
  C      -6.999954      3.971193     -5.357391
  C      -7.626146      3.518892     -4.193428
  C      -6.892190      2.843901     -3.218507
  C      -3.692478      1.015557     -2.699867
  C      -2.971979      0.328202     -1.725013
  C      -8.844263     -2.290152      3.882933
  C      -7.736806     -2.881269      4.764182
  C      -8.334225     -3.627006      5.972827
  C      -7.275165     -4.053570      6.997838
  C      -7.712909     -5.131108      7.955188
  C      -8.040377     -6.412008      7.484680
  C      -8.420558     -7.427887      8.356370
  C      -8.485326     -7.206475      9.743607
  C      -8.877425     -8.288870     10.671237
  C      -8.534192     -9.626520     10.405074
  C      -8.906552    -10.649931     11.276387
  C      -9.632198    -10.357244     12.433499
  C      -9.975524     -9.032896     12.713391
  C      -9.601126     -8.010504     11.843687
  C      -8.152154     -5.926521     10.215106
  C      -7.774348     -4.911388      9.337057
  C      -1.717167     -4.225313      6.494274
  C      -3.228696     -4.071978      6.691654
  C      -3.734843     -4.570843      8.068390
  C      -3.001096     -5.750163      8.735571
  C      -3.760836     -6.216747      9.951538
  C      -3.806631     -5.434157     11.114727
  C      -4.573330     -5.819668     12.211225
  C      -5.320678     -7.010676     12.190680
  C      -6.154368     -7.409775     13.344478
  C      -6.293702     -8.760581     13.705525
  C      -7.079300     -9.132698     14.794633
  C      -7.746760     -8.163323     15.547038
  C      -7.623323     -6.816782     15.196745
  C      -6.835153     -6.444657     14.107994
  C      -5.256694     -7.803246     11.033470
  C      -4.496654     -7.408097      9.934411
  H      -0.988472     -3.413079      2.987865
  H      -0.631191     -1.975956      2.002972
  H      -1.101020     -3.484718      1.206923
  H      -2.795584     -1.714259      3.043372
  H      -4.328705     -1.496863      1.056468
  H      -3.131711     -2.310234      0.050240
  H      -1.503960     -0.489348      0.387646
  H      -2.517943      0.253435      1.630347
  H      -4.542440      1.514046      1.041453
  H      -5.814811      2.739818     -0.681553
  H      -3.828130      2.914427     -4.702698
  H      -5.132932      4.099687     -6.438521
  H      -7.573709      4.499749     -6.120264
  H      -8.694966      3.685514     -4.047457
  H      -7.397443      2.473106     -2.324670
  H      -3.451354      0.862209     -3.753071
  H      -2.166028     -0.345451     -2.026727
  H      -9.557793     -3.055565      3.546451
  H      -8.421560     -1.802013      2.991740
  H      -9.413363     -1.541875      4.452602
  H      -7.139341     -2.051224      5.171466
  H      -8.902875     -4.502245      5.622696
  H      -9.073835     -2.965939      6.451674
  H      -6.933463     -3.171329      7.561936
  H      -6.389145     -4.415046      6.449246
  H      -8.007626     -6.618066      6.410811
  H      -8.691101     -8.407101      7.957531
  H      -7.947292     -9.862996      9.515381
  H      -8.622283    -11.680299     11.054662
  H      -9.922897    -11.156818     13.116824
  H     -10.536789     -8.793391     13.617838
  H      -9.888610     -6.981564     12.065689
  H      -8.152557     -5.735397     11.289409
  H      -7.501816     -3.930903      9.734944
  H      -1.413606     -3.771603      5.539933
  H      -1.175398     -3.716393      7.304529
  H      -1.402053     -5.277821      6.494118
  H      -3.456840     -2.996950      6.647505
  H      -3.692833     -3.720156      8.766761
  H      -4.802316     -4.819777      7.977533
  H      -1.984830     -5.437066      9.022755
  H      -2.881965     -6.594247      8.040541
  H      -3.225261     -4.509777     11.165456
  H      -4.573197     -5.200896     13.110571
  H      -5.764932     -9.525694     13.134607
  H      -7.170083    -10.187643     15.058872
  H      -8.361750     -8.456405     16.399447
  H      -8.148336     -6.051230     15.771207
  H      -6.759973     -5.391277     13.830757
  H      -5.843904     -8.721325     10.982189
  H      -4.484194     -8.032992      9.037519
  N      -4.652095     -1.834837      4.788686
  N      -5.083404     -0.607011      4.059749
  H      -4.348570     -0.312360      3.394895
  H      -5.226457      0.162967      4.728503
  H      -5.957389     -0.742930      3.519983
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208662555170
  N      -3.667139     -3.526069      2.529142
  C      -3.685532     -4.640315      1.577564
  C      -3.948280     -5.927372      2.344079
  N      -5.070437     -5.697359      3.280052
  C      -6.372969     -5.692398      2.579238
  C      -7.394014     -4.924724      3.396266
  N      -6.791019     -3.714824      3.958177
  Mo     -4.809285     -3.572948      4.144081
  N      -4.004243     -4.649864      5.562122
  C      -3.977998     -6.108858      5.447955
  C      -5.042089     -6.583374      4.465812
  H      -4.195155     -6.573854      6.422920
  H      -2.974154     -6.461888      5.145171
  H      -6.027496     -6.516353      4.945969
  H      -4.876390     -7.635604      4.174955
  H      -8.251471     -4.680734      2.746732
  H      -7.795667     -5.566488      4.201968
  H      -6.220012     -5.188778      1.615179
  H      -6.717602     -6.720819      2.372840
  H      -2.720949     -4.733072      1.056084
  H      -4.446706     -4.483459      0.791385
  H      -3.060704     -6.178203      2.940726
  H      -4.165721     -6.775673      1.671196
  C      -1.284503     -2.863429      2.085500
  C      -2.747549     -2.420815      2.191964
  C      -3.243683     -1.674480      0.941881
  C      -2.542022     -0.329928      0.687943
  C      -3.262481      0.476599     -0.361143
  C      -4.292227      1.359219     -0.007816
  C      -5.015719      2.052437     -0.975404
  C      -4.735210      1.887626     -2.343273
  C      -5.508934      2.613638     -3.374259
  C      -4.894404      3.069884     -4.553640
  C      -5.627390      3.750619     -5.525281
  C      -6.991623      3.988853     -5.340172
  C      -7.615891      3.541291     -4.173332
  C      -6.882232      2.862200     -3.201070
  C      -3.694088      1.011382     -2.695435
  C      -2.973570      0.320305     -1.723292
  C      -8.856442     -2.308315      3.855156
  C      -7.748999     -2.890381      4.742370
  C      -8.346727     -3.632698      5.952896
  C      -7.287942     -4.052676      6.980680
  C      -7.721896     -5.127754      7.942224
  C      -8.054761     -6.408925      7.476289
  C      -8.429850     -7.422722      8.352617
  C      -8.483656     -7.198891      9.739887
  C      -8.870593     -8.279288     10.671934
  C      -8.531653     -9.617824     10.405430
  C      -8.898998    -10.638932     11.281500
  C      -9.615229    -10.343129     12.443789
  C      -9.954193     -9.017774     12.723977
  C      -9.584674     -7.997670     11.849515
  C      -8.144763     -5.918626     10.206916
  C      -7.772492     -4.905515      9.324298
  C      -1.735744     -4.208893      6.499398
  C      -3.248564     -4.064892      6.693047
  C      -3.753744     -4.564585      8.069880
  C      -3.015496     -5.741146      8.736917
  C      -3.770525     -6.210597      9.954576
  C      -3.816140     -5.428278     11.117879
  C      -4.577377     -5.817346     12.216878
  C      -5.319245     -7.011676     12.198698
  C      -6.146857     -7.415249     13.355417
  C      -6.277841     -8.766889     13.716471
  C      -7.057461     -9.143468     14.808414
  C      -7.726569     -8.177719     15.563654
  C      -7.611318     -6.830358     15.213444
  C      -6.829334     -6.453779     14.121804
  C      -5.256078     -7.803760     11.041079
  C      -4.501411     -7.405052      9.939564
  H      -0.986976     -3.423790      2.982618
  H      -0.630328     -1.984850      2.000255
  H      -1.103045     -3.491796      1.202048
  H      -2.792475     -1.723035      3.044266
  H      -4.326536     -1.497110      1.059304
  H      -3.134833     -2.315165      0.051562
  H      -1.499005     -0.502091      0.383567
  H      -2.504064      0.245300      1.630748
  H      -4.518457      1.523988      1.050172
  H      -5.791492      2.756247     -0.668664
  H      -3.824067      2.911891     -4.698175
  H      -5.128354      4.104518     -6.429022
  H      -7.565125      4.520562     -6.101017
  H      -8.682933      3.714964     -4.023005
  H      -7.386028      2.495187     -2.304857
  H      -3.460082      0.854178     -3.749704
  H      -2.174333     -0.360059     -2.027837
  H      -9.566811     -3.078241      3.522527
  H      -8.434173     -1.824203      2.961766
  H      -9.428867     -1.558152      4.419101
  H      -7.155636     -2.055931      5.146718
  H      -8.912494     -4.510562      5.604869
  H      -9.088729     -2.971527      6.427838
  H      -6.948831     -3.167228      7.541293
  H      -6.400795     -4.413937      6.433671
  H      -8.030191     -6.616945      6.402522
  H      -8.704677     -8.402135      7.957087
  H      -7.951861     -9.856841      9.511733
  H      -8.617785    -11.669957     11.059577
  H      -9.901991    -11.140886     13.130794
  H     -10.507649     -8.775679     13.632536
  H      -9.868837     -6.967903     12.071788
  H      -8.136655     -5.725571     11.280906
  H      -7.495738     -3.924671      9.718485
  H      -1.432352     -3.753756      5.545707
  H      -1.199156     -3.696866      7.311116
  H      -1.414809     -5.259639      6.499785
  H      -3.484107     -2.991545      6.646846
  H      -3.713067     -3.713302      8.767522
  H      -4.820460     -4.816439      7.979518
  H      -1.999909     -5.424054      9.021696
  H      -2.894683     -6.585245      8.042267
  H      -3.238691     -4.501359     11.166659
  H      -4.577322     -5.198822     13.116351
  H      -5.747393     -9.528974     13.143173
  H      -7.141787    -10.198948     15.072892
  H      -8.336867     -8.474059     16.418307
  H      -8.137702     -6.067786     15.790417
  H      -6.760516     -5.399935     13.844577
  H      -5.839500     -8.724272     10.991025
  H      -4.489710     -8.029468      9.042375
  N      -4.664373     -1.836606      4.775146
  N      -5.090138     -0.612251      4.039830
  H      -4.347251     -0.316331      3.384432
  H      -5.243747      0.157771      4.706182
  H      -5.955953     -0.750728      3.487357
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208685710972
  N      -3.661268     -3.539449      2.525760
  C      -3.675187     -4.656413      1.577504
  C      -3.939623     -5.940904      2.347794
  N      -5.067770     -5.708764      3.276259
  C      -6.365646     -5.708872      2.566515
  C      -7.393368     -4.941321      3.374616
  N      -6.797084     -3.726913      3.933574
  Mo     -4.816532     -3.580009      4.131613
  N      -4.021294     -4.649828      5.559927
  C      -3.990090     -6.109140      5.453375
  C      -5.045111     -6.590613      4.465161
  H      -4.214189     -6.569562      6.428881
  H      -2.982710     -6.460595      5.160738
  H      -6.034194     -6.526656      4.938432
  H      -4.873161     -7.642890      4.178093
  H      -8.248884     -4.703636      2.720288
  H      -7.796222     -5.581474      4.181108
  H      -6.207259     -5.207029      1.602469
  H      -6.705961     -6.738782      2.360609
  H      -2.709357     -4.750286      1.058746
  H      -4.434571     -4.503492      0.788711
  H      -3.054882     -6.187431      2.950481
  H      -4.151730     -6.792344      1.677130
  C      -1.276593     -2.877477      2.087791
  C      -2.739832     -2.434666      2.191960
  C      -3.233578     -1.686746      0.941752
  C      -2.528555     -0.343849      0.688474
  C      -3.252165      0.467927     -0.354291
  C      -4.270159      1.360567      0.008062
  C      -4.996209      2.059302     -0.953752
  C      -4.730141      1.890044     -2.323918
  C      -5.505482      2.623218     -3.348543
  C      -4.895601      3.074568     -4.532257
  C      -5.629757      3.762543     -5.497839
  C      -6.990324      4.012980     -5.302378
  C      -7.609917      3.570198     -4.131101
  C      -6.875092      2.884000     -3.164829
  C      -3.701224      1.002961     -2.685222
  C      -2.977907      0.306620     -1.718921
  C      -8.867282     -2.329338      3.809511
  C      -7.762630     -2.900879      4.706648
  C      -8.363390     -3.638166      5.918700
  C      -7.306482     -4.049484      6.951400
  C      -7.736834     -5.120129      7.919338
  C      -8.079491     -6.400968      7.459864
  C      -8.447338     -7.411803      8.342722
  C      -8.482959     -7.185395      9.730202
  C      -8.861860     -8.263008     10.668831
  C      -8.531103     -9.603139     10.400884
  C      -8.889958    -10.620727     11.284503
  C      -9.589075    -10.320033     12.455797
  C      -9.920063     -8.992970     12.737260
  C      -9.558917     -7.976328     11.855275
  C      -8.133888     -5.905374     10.190798
  C      -7.769978     -4.895004      9.301651
  C      -1.760086     -4.189090      6.505278
  C      -3.274554     -4.056585      6.693032
  C      -3.780341     -4.557732      8.069310
  C      -3.035987     -5.729204      8.738391
  C      -3.785692     -6.200757      9.958381
  C      -3.834992     -5.416254     11.119980
  C      -4.589106     -5.809695     12.222308
  C      -5.319984     -7.010671     12.209289
  C      -6.138875     -7.420020     13.370384
  C      -6.255306     -8.772349     13.733833
  C      -7.025569     -9.154746     14.830523
  C      -7.699052     -8.194110     15.588061
  C      -7.598164     -6.846176     15.235620
  C      -6.825728     -6.463764     14.139274
  C      -5.253900     -7.804479     11.052987
  C      -4.506315     -7.401416      9.948228
  H      -0.980433     -3.439521      2.984318
  H      -0.622476     -1.998676      2.005465
  H      -1.093283     -3.504078      1.203457
  H      -2.786547     -1.738234      3.045232
  H      -4.316331     -1.507336      1.057306
  H      -3.125545     -2.328233      0.051835
  H      -1.488071     -0.519381      0.377266
  H      -2.482388      0.228633      1.632633
  H      -4.484418      1.529177      1.068035
  H      -5.762429      2.771185     -0.641446
  H      -3.827903      2.907016     -4.685248
  H      -5.134348      4.112502     -6.405118
  H      -7.564711      4.550296     -6.058555
  H      -8.674183      3.753392     -3.972658
  H      -7.375092      2.520833     -2.264887
  H      -3.479303      0.841470     -3.741461
  H      -2.187764     -0.381703     -2.029443
  H      -9.572761     -3.104656      3.478697
  H      -8.442993     -1.848362      2.915383
  H      -9.446073     -1.578189      4.365696
  H      -7.174842     -2.061119      5.108451
  H      -8.925642     -4.518967      5.572423
  H      -9.109012     -2.976767      6.387641
  H      -6.970399     -3.159719      7.506986
  H      -6.417579     -4.412024      6.407841
  H      -8.067788     -6.611174      6.386313
  H      -8.730225     -8.390562      7.951396
  H      -7.964194     -9.846322      9.500074
  H      -8.614738    -11.652987     11.061407
  H      -9.868996    -11.115043     13.148775
  H     -10.459846     -8.746696     13.652857
  H      -9.836844     -6.945219     12.078735
  H      -8.112028     -5.710109     11.264179
  H      -7.485661     -3.914289      9.690955
  H      -1.456103     -3.731705      5.552860
  H      -1.230341     -3.673575      7.319410
  H      -1.431645     -5.237607      6.506100
  H      -3.518952     -2.985368      6.643585
  H      -3.744921     -3.705062      8.765519
  H      -4.845425     -4.815704      7.976943
  H      -2.021642     -5.405873      9.020453
  H      -2.911932     -6.574287      8.045592
  H      -3.265596     -4.484176     11.164905
  H      -4.591803     -5.189500     13.120641
  H      -5.720511     -9.530002     13.158860
  H      -7.098618    -10.210524     15.096974
  H      -8.302199     -8.494499     16.446389
  H      -8.128095     -6.087958     15.814831
  H      -6.768233     -5.409778     13.860237
  H      -5.828845     -8.730357     11.005690
  H      -4.492280     -8.027658      9.052366
  N      -4.675847     -1.839462      4.753558
  N      -5.096948     -0.620245      4.010946
  H      -4.344027     -0.318841      3.369491
  H      -5.268521      0.148155      4.674903
  H      -5.951619     -0.763582      3.442198
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208701363265
  N      -3.650667     -3.552288      2.522069
  C      -3.660538     -4.672858      1.578321
  C      -3.927128     -5.954184      2.353011
  N      -5.060630     -5.719391      3.274413
  C      -6.354621     -5.722412      2.557494
  C      -7.387325     -4.953706      3.357998
  N      -6.795285     -3.736356      3.915403
  Mo     -4.815773     -3.586248      4.121362
  N      -4.029085     -4.650101      5.558920
  C      -3.994928     -6.109865      5.458955
  C      -5.043501     -6.596497      4.466570
  H      -4.224454     -6.565903      6.435219
  H      -2.985076     -6.460723      5.174331
  H      -6.035111     -6.532529      4.934553
  H      -4.868548     -7.649474      4.183825
  H      -8.240318     -4.719748      2.699170
  H      -7.792128     -5.592213      4.164823
  H      -6.190988     -5.223002      1.593139
  H      -6.693059     -6.753231      2.352588
  H      -2.692787     -4.768629      1.063271
  H      -4.417180     -4.523924      0.786093
  H      -3.045317     -6.196050      2.961786
  H      -4.134138     -6.809252      1.685331
  C      -1.266225     -2.889401      2.083859
  C      -2.729584     -2.447527      2.187762
  C      -3.223724     -1.699946      0.937451
  C      -2.518992     -0.356778      0.684782
  C      -3.247214      0.459024     -0.351665
  C      -4.256815      1.357371      0.019891
  C      -4.986678      2.061046     -0.935592
  C      -4.732728      1.891195     -2.307856
  C      -5.510973      2.630757     -3.325674
  C      -4.906139      3.080673     -4.512605
  C      -5.642393      3.775299     -5.471734
  C      -6.999911      4.033943     -5.266474
  C      -7.614423      3.592581     -4.091914
  C      -6.877530      2.899773     -3.132053
  C      -3.712689      0.997554     -2.678548
  C      -2.985574      0.296335     -1.718612
  C      -8.866159     -2.341956      3.773140
  C      -7.765937     -2.907679      4.678927
  C      -8.371244     -3.640232      5.891575
  C      -7.317111     -4.046055      6.928712
  C      -7.747268     -5.112809      7.901129
  C      -8.097255     -6.393491      7.446608
  C      -8.461677     -7.401557      8.334162
  C      -8.485542     -7.172715      9.721595
  C      -8.859605     -8.247883     10.665010
  C      -8.536016     -9.589489     10.395746
  C      -8.889006    -10.604332     11.284728
  C      -9.574539    -10.299581     12.462774
  C      -9.898614     -8.971055     12.745437
  C      -9.543540     -7.957120     11.857973
  C      -8.129433     -5.892745     10.177119
  C      -7.769878     -4.885035      9.283184
  C      -1.774641     -4.175175      6.512721
  C      -3.290510     -4.051306      6.694662
  C      -3.798656     -4.554761      8.069413
  C      -3.049926     -5.721513      8.741757
  C      -3.797804     -6.193832      9.962704
  C      -3.851274     -5.407333     11.122827
  C      -4.601289     -5.803614     12.226997
  C      -5.324107     -7.009561     12.217448
  C      -6.136610     -7.422980     13.381739
  C      -6.241971     -8.775859     13.746897
  C      -7.005345     -9.162865     14.846864
  C      -7.682700     -8.206195     15.605993
  C      -7.592700     -6.857825     15.252064
  C      -6.827275     -6.470856     14.152449
  C      -5.254944     -7.804581     11.062052
  C      -4.511133     -7.398867      9.955673
  H      -0.970143     -3.452438      2.979879
  H      -0.612545     -2.010031      2.003414
  H      -1.081092     -3.514447      1.198756
  H      -2.777168     -1.751285      3.041150
  H      -4.306599     -1.520715      1.052645
  H      -3.115933     -2.341563      0.047548
  H      -1.480273     -0.532228      0.367414
  H      -2.467068      0.212857      1.630338
  H      -4.461544      1.526658      1.081679
  H      -5.746069      2.777370     -0.616807
  H      -3.840646      2.906563     -4.673139
  H      -5.150927      4.124097     -6.381612
  H      -7.575923      4.576590     -6.017559
  H      -8.676393      3.782209     -3.925961
  H      -7.373411      2.537857     -2.229301
  H      -3.500906      0.834750     -3.736736
  H      -2.202173     -0.396580     -2.036006
  H      -9.568543     -3.119897      3.441756
  H      -8.438061     -1.863210      2.879648
  H      -9.449876     -1.589973      4.323088
  H      -7.181757     -2.064931      5.079973
  H      -8.931598     -4.522591      5.546223
  H      -9.119202     -2.977914      6.355377
  H      -6.983058     -3.153606      7.481223
  H      -6.426719     -4.410304      6.388720
  H      -8.093464     -6.605870      6.373456
  H      -8.751013     -8.379703      7.945841
  H      -7.979286     -9.836179      9.489590
  H      -8.619336    -11.637775     11.060308
  H      -9.849427    -11.092406     13.160205
  H     -10.427624     -8.721306     13.666302
  H      -9.816174     -6.924912     12.082711
  H      -8.099019     -5.695304     11.249871
  H      -7.480383     -3.904338      9.668874
  H      -1.469281     -3.715359      5.561949
  H      -1.250653     -3.657497      7.329232
  H      -1.440021     -5.221767      6.513710
  H      -3.540796     -2.981590      6.643161
  H      -3.770975     -3.701108      8.764783
  H      -4.861864     -4.819348      7.972978
  H      -2.037111     -5.393058      9.023700
  H      -2.921763     -6.567608      8.050933
  H      -3.287771     -4.471526     11.165459
  H      -4.606450     -5.181934     13.124387
  H      -5.703573     -9.530126     13.170712
  H      -7.069905    -10.218909     15.114436
  H      -8.280517     -8.509724     16.466965
  H      -8.125684     -6.102975     15.832927
  H      -6.778583     -5.416765     13.872064
  H      -5.824174     -8.734106     11.016456
  H      -4.494341     -8.026882      9.061015
  N      -4.677195     -1.842704      4.736115
  N      -5.097702     -0.627517      3.987160
  H      -4.340309     -0.322879      3.352774
  H      -5.280624      0.140916      4.648215
  H      -5.945954     -0.775919      3.410291
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208715043406
  N      -3.645292     -3.561978      2.517626
  C      -3.651685     -4.685372      1.577401
  C      -3.918693     -5.964509      2.355411
  N      -5.056197     -5.728861      3.271767
  C      -6.347741     -5.735166      2.550521
  C      -7.384101     -4.966207      3.346020
  N      -6.795569     -3.746214      3.901817
  Mo     -4.817118     -3.591757      4.112200
  N      -4.034466     -4.650500      5.556065
  C      -3.997357     -6.110657      5.460937
  C      -5.041845     -6.602061      4.466516
  H      -4.229522     -6.563419      6.438057
  H      -2.985889     -6.460620      5.181157
  H      -6.034948     -6.538070      4.931261
  H      -4.864662     -7.655692      4.187563
  H      -8.235652     -4.735423      2.684334
  H      -7.789421     -5.603572      4.153463
  H      -6.181150     -5.237760      1.585684
  H      -6.684512     -6.766819      2.346838
  H      -2.682453     -4.781735      1.065110
  H      -4.406272     -4.539762      0.782663
  H      -3.038895     -6.201544      2.968847
  H      -4.120873     -6.822779      1.690404
  C      -1.260100     -2.898514      2.084341
  C      -2.723856     -2.457664      2.184009
  C      -3.215403     -1.711377      0.931956
  C      -2.511697     -0.367200      0.681801
  C      -3.242505      0.452263     -0.349918
  C      -4.244369      1.356168      0.028759
  C      -4.976453      2.064656     -0.921601
  C      -4.732300      1.894221     -2.295429
  C      -5.512149      2.639624     -3.307783
  C      -4.911177      3.087355     -4.497552
  C      -5.648376      3.788056     -5.451490
  C      -7.002932      4.055057     -5.237943
  C      -7.613562      3.615911     -4.060528
  C      -6.875753      2.917024     -3.105849
  C      -3.720267      0.994444     -2.673394
  C      -2.991013      0.288457     -1.718628
  C      -8.867026     -2.354681      3.746410
  C      -7.770107     -2.915968      4.658468
  C      -8.378673     -3.645495      5.871339
  C      -7.326642     -4.047404      6.911600
  C      -7.757244     -5.110541      7.887955
  C      -8.112138     -6.391567      7.437941
  C      -8.473833     -7.397202      8.329460
  C      -8.489438     -7.165726      9.716643
  C      -8.859312     -8.238515     10.664469
  C      -8.540519     -9.581359     10.394989
  C      -8.888666    -10.593963     11.288355
  C      -9.564056    -10.285676     12.471180
  C      -9.883538     -8.956002     12.754013
  C      -9.533642     -7.944327     11.862039
  C      -8.129094     -5.885266     10.167475
  C      -7.772778     -4.879936      9.269513
  C      -1.784582     -4.165282      6.514920
  C      -3.301466     -4.048073      6.693578
  C      -3.811334     -4.554144      8.066815
  C      -3.056746     -5.714243      8.743870
  C      -3.803811     -6.186583      9.965487
  C      -3.861155     -5.397946     11.124063
  C      -4.608782     -5.795790     12.229336
  C      -5.325704     -7.005484     12.222603
  C      -6.133284     -7.421391     13.389429
  C      -6.229548     -8.774350     13.757191
  C      -6.987787     -9.164210     14.859703
  C      -7.669307     -8.210304     15.618817
  C      -7.588188     -6.861940     15.262490
  C      -6.827791     -6.472170     14.160421
  C      -5.253787     -7.801749     11.068177
  C      -4.511940     -7.394727      9.960916
  H      -0.966642     -3.462030      2.981040
  H      -0.606544     -2.018714      2.006997
  H      -1.070739     -3.522487      1.199303
  H      -2.774407     -1.760772      3.036760
  H      -4.298728     -1.533166      1.044551
  H      -3.104762     -2.352885      0.042316
  H      -1.473503     -0.540959      0.361467
  H      -2.457878      0.199308      1.629063
  H      -4.441069      1.526436      1.091905
  H      -5.729400      2.785305     -0.597425
  H      -3.847765      2.906583     -4.664180
  H      -5.159920      4.135112     -6.363657
  H      -7.579658      4.602643     -5.984872
  H      -8.673328      3.812116     -3.888318
  H      -7.368525      2.556995     -2.200638
  H      -3.516608      0.830689     -3.733047
  H      -2.213923     -0.408890     -2.041741
  H      -9.565558     -3.134865      3.412177
  H      -8.435710     -1.875289      2.854754
  H      -9.456096     -1.604132      4.292508
  H      -7.188941     -2.070976      5.059173
  H      -8.937792     -4.528957      5.526653
  H      -9.128266     -2.982622      6.331638
  H      -6.993436     -3.152956      7.461423
  H      -6.435286     -4.413510      6.374555
  H      -8.113827     -6.606260      6.365261
  H      -8.767699     -8.375244      7.944029
  H      -7.991550     -9.831044      9.484951
  H      -8.623071    -11.628434     11.063252
  H      -9.834627    -11.076637     13.172324
  H     -10.404605     -8.703310     13.678548
  H      -9.802852     -6.911268     12.087220
  H      -8.092589     -5.685499     11.239567
  H      -7.479902     -3.898951      9.652000
  H      -1.479259     -3.703067      5.565316
  H      -1.264347     -3.645955      7.332796
  H      -1.444732     -5.210186      6.515670
  H      -3.555585     -2.979330      6.641234
  H      -3.794571     -3.699471      8.761305
  H      -4.871921     -4.827870      7.965729
  H      -2.046125     -5.379446      9.026513
  H      -2.922943     -6.561738      8.055784
  H      -3.302111     -4.459341     11.164915
  H      -4.616026     -5.172499     13.125658
  H      -5.687641     -9.526318     13.181110
  H      -7.045191    -10.220208     15.129084
  H      -8.263179     -8.515761     16.481847
  H      -8.124462     -6.109379     15.843498
  H      -6.786322     -5.418233     13.878102
  H      -5.819064     -8.733839     11.023963
  H      -4.492509     -8.024548      9.067502
  N      -4.681707     -1.846263      4.721914
  N      -5.105856     -0.634458      3.969108
  H      -4.344840     -0.321973      3.343117
  H      -5.303625      0.132070      4.628214
  H      -5.947116     -0.789990      3.384013
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208723313161
  N      -3.640995     -3.568161      2.514163
  C      -3.643675     -4.693423      1.576255
  C      -3.910866     -5.971403      2.355992
  N      -5.051140     -5.736171      3.268984
  C      -6.341183     -5.744849      2.545379
  C      -7.379960     -4.975597      3.337792
  N      -6.793820     -3.754055      3.893346
  Mo     -4.816289     -3.596538      4.106224
  N      -4.035315     -4.651930      5.553956
  C      -3.995890     -6.112327      5.460750
  C      -5.038163     -6.606904      4.465367
  H      -4.228705     -6.563965      6.438256
  H      -2.983532     -6.461208      5.182909
  H      -6.032092     -6.542595      4.928194
  H      -4.859753     -7.661089      4.189296
  H      -8.230144     -4.746276      2.673914
  H      -7.786225     -5.612141      4.145372
  H      -6.173004     -5.249153      1.579920
  H      -6.677257     -6.777018      2.342836
  H      -2.672708     -4.789486      1.067101
  H      -4.395876     -4.549981      0.778943
  H      -3.032492     -6.204952      2.972683
  H      -4.109161     -6.831742      1.692557
  C      -1.256300     -2.902013      2.083292
  C      -2.720682     -2.463122      2.180634
  C      -3.211335     -1.717854      0.927692
  C      -2.509457     -0.372242      0.679764
  C      -3.241642      0.449651     -0.349095
  C      -4.238133      1.357611      0.033883
  C      -4.971340      2.069496     -0.913138
  C      -4.733547      1.898619     -2.287963
  C      -5.514328      2.647867     -3.296793
  C      -4.916183      3.093730     -4.488676
  C      -5.654018      3.798349     -5.439233
  C      -7.006470      4.071191     -5.219908
  C      -7.614280      3.634004     -4.040380
  C      -6.875829      2.931155     -3.089091
  C      -3.726856      0.994728     -2.670341
  C      -2.996649      0.285279     -1.718953
  C      -8.866157     -2.364813      3.731009
  C      -7.770915     -2.923534      4.646362
  C      -8.381005     -3.651603      5.859437
  C      -7.329943     -4.051221      6.901377
  C      -7.761317     -5.111668      7.880357
  C      -8.119345     -6.393141      7.433715
  C      -8.480581     -7.396486      8.328013
  C      -8.492490     -7.162363      9.714848
  C      -8.861478     -8.232577     10.665859
  C      -8.546742     -9.576718     10.397269
  C      -8.893628    -10.587298     11.293423
  C      -9.563465    -10.275426     12.478403
  C      -9.878999     -8.944566     12.760348
  C      -9.530647     -7.934995     11.865471
  C      -8.129485     -5.881439     10.162135
  C      -7.773701     -4.878393      9.261396
  C      -1.788589     -4.161648      6.516645
  C      -3.306163     -4.048281      6.693042
  C      -3.817873     -4.556566      8.064706
  C      -3.059116     -5.711691      8.745404
  C      -3.806183     -6.183636      9.967356
  C      -3.864793     -5.393664     11.125032
  C      -4.611667     -5.791438     12.230842
  C      -5.326690     -7.002454     12.225718
  C      -6.131693     -7.418566     13.394082
  C      -6.223050     -8.771189     13.764709
  C      -6.978900     -9.161444     14.868664
  C      -7.663405     -8.208300     15.626394
  C      -7.587059     -6.860308     15.267266
  C      -6.828833     -6.470191     14.163858
  C      -5.254189     -7.799512     11.071889
  C      -4.512901     -7.392664      9.964115
  H      -0.963991     -3.465623      2.980349
  H      -0.603529     -2.021427      2.007949
  H      -1.063915     -3.525116      1.198278
  H      -2.773293     -1.765602      3.032760
  H      -4.295016     -1.541209      1.039325
  H      -3.098365     -2.358685      0.037910
  H      -1.471049     -0.543555      0.358713
  H      -2.456220      0.191917      1.628416
  H      -4.429433      1.528853      1.097857
  H      -5.719711      2.793138     -0.585144
  H      -3.854220      2.908283     -4.659314
  H      -5.167744      4.143909     -6.353122
  H      -7.583691      4.621978     -5.964107
  H      -8.672452      3.834876     -3.863825
  H      -7.366466      2.572820     -2.182063
  H      -3.528128      0.830767     -3.730914
  H      -2.224036     -0.415127     -2.046117
  H      -9.561715     -3.146353      3.393900
  H      -8.432705     -1.884237      2.841051
  H      -9.458871     -1.615878      4.275308
  H      -7.191788     -2.077266      5.047227
  H      -8.939424     -4.535847      5.515453
  H      -9.131376     -2.988214      6.317793
  H      -6.996527     -3.155612      7.449257
  H      -6.438453     -4.418863      6.365766
  H      -8.123906     -6.610058      6.361496
  H      -8.777460     -8.374689      7.945176
  H      -8.001985     -9.829328      9.485555
  H      -8.631572    -11.622874     11.068587
  H      -9.832573    -11.064703     13.181983
  H     -10.395851     -8.689063     13.686421
  H      -9.796923     -6.901030     12.090218
  H      -8.090208     -5.679374     11.233708
  H      -7.478705     -3.897020      9.641297
  H      -1.483434     -3.697845      5.567769
  H      -1.270718     -3.641217      7.335256
  H      -1.445499     -5.205440      6.517464
  H      -3.561894     -2.979912      6.640834
  H      -3.810190     -3.701590      8.759015
  H      -4.876402     -4.837288      7.959800
  H      -2.050225     -5.372459      9.029126
  H      -2.920957     -6.560119      8.059234
  H      -3.307219     -4.454122     11.164894
  H      -4.619367     -5.167025     13.126400
  H      -5.678897     -9.522550     13.189765
  H      -7.032270    -10.217158     15.140221
  H      -8.255417     -8.514073     16.490574
  H      -8.125756     -6.108358     15.847020
  H      -6.791242     -5.416611     13.879361
  H      -5.818619     -8.732247     11.028858
  H      -4.492578     -8.023539      9.071424
  N      -4.684096     -1.850088      4.713266
  N      -5.112122     -0.640999      3.956193
  H      -4.349230     -0.323141      3.335482
  H      -5.320712      0.125128      4.612452
  H      -5.948045     -0.803308      3.365449
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208729380633
  N      -3.640231     -3.571882      2.510719
  C      -3.640106     -4.697621      1.573351
  C      -3.906371     -5.975678      2.353270
  N      -5.047876     -5.742185      3.265040
  C      -6.337367     -5.753439      2.540884
  C      -7.377636     -4.984801      3.332025
  N      -6.793603     -3.761984      3.887118
  Mo     -4.816770     -3.601175      4.101593
  N      -4.034936     -4.654571      5.550623
  C      -3.993075     -6.114948      5.457514
  C      -5.034283     -6.611962      4.462118
  H      -4.224930     -6.566945      6.435124
  H      -2.980227     -6.462270      5.179554
  H      -6.028580     -6.548414      4.924259
  H      -4.854387     -7.666274      4.187554
  H      -8.227478     -4.756789      2.667274
  H      -7.783929     -5.620969      4.139883
  H      -6.169495     -5.258647      1.574871
  H      -6.672278     -6.786154      2.339301
  H      -2.668160     -4.792341      1.065956
  H      -4.391091     -4.555157      0.774792
  H      -3.028320     -6.207194      2.971120
  H      -4.102224     -6.836799      1.690194
  C      -1.255533     -2.903598      2.083183
  C      -2.720489     -2.465997      2.178517
  C      -3.209688     -1.720516      0.925164
  C      -2.508685     -0.373842      0.680152
  C      -3.240650      0.450329     -0.346977
  C      -4.233263      1.361553      0.038322
  C      -4.966545      2.075926     -0.906738
  C      -4.732650      1.904492     -2.282187
  C      -5.513706      2.656224     -3.288937
  C      -4.917464      3.100483     -4.482316
  C      -5.655699      3.807351     -5.430900
  C      -7.006767      4.084039     -5.207937
  C      -7.612707      3.648530     -4.026900
  C      -6.873819      2.943428     -3.077586
  C      -3.729536      0.997651     -2.666914
  C      -2.999393      0.285613     -1.717505
  C      -8.868149     -2.376320      3.721792
  C      -7.772758     -2.932305      4.638519
  C      -8.382676     -3.659988      5.851957
  C      -7.331836     -4.057502      6.894836
  C      -7.763294     -5.115628      7.876174
  C      -8.122558     -6.397846      7.432548
  C      -8.483489     -7.399112      8.329222
  C      -8.494003     -7.162152      9.715591
  C      -8.862824     -8.229914     10.669356
  C      -8.550408     -9.575090     10.402821
  C      -8.897318    -10.583707     11.301213
  C      -9.564851    -10.268554     12.486719
  C      -9.878053     -8.936711     12.766665
  C      -9.529815     -7.929192     11.869465
  C      -8.129762     -5.880516     10.159797
  C      -7.774120     -4.879514      9.256751
  C      -1.790040     -4.161929      6.515814
  C      -3.308037     -4.050456      6.690644
  C      -3.821520     -4.559674      8.061265
  C      -3.059278     -5.710318      8.745469
  C      -3.806113     -6.181579      9.967829
  C      -3.864086     -5.390666     11.124882
  C      -4.610867     -5.787340     12.231116
  C      -5.326282     -6.998162     12.227094
  C      -6.130487     -7.413161     13.396248
  C      -6.220278     -8.765178     13.769498
  C      -6.975555     -9.154133     14.874250
  C      -7.661343     -8.200365     15.630150
  C      -7.586502     -6.852978     15.268364
  C      -6.828667     -6.464161     14.164252
  C      -5.254520     -7.796072     11.073872
  C      -4.513441     -7.390255      9.965560
  H      -0.964321     -3.467643      2.980296
  H      -0.603341     -2.022455      2.009629
  H      -1.061222     -3.525838      1.198010
  H      -2.774804     -1.768381      3.030417
  H      -4.293661     -1.545071      1.035708
  H      -3.094407     -2.360273      0.034951
  H      -1.469741     -0.543373      0.359965
  H      -2.457095      0.188155      1.630185
  H      -4.420816      1.533843      1.102817
  H      -5.711609      2.801945     -0.576417
  H      -3.856452      2.911993     -4.655501
  H      -5.170872      4.151589     -6.346039
  H      -7.584304      4.636579     -5.950593
  H      -8.669804      3.852483     -3.847554
  H      -7.363168      2.586473     -2.169342
  H      -3.533618      0.833693     -3.727988
  H      -2.229924     -0.417130     -2.047077
  H      -9.560785     -3.159538      3.382900
  H      -8.434316     -1.894408      2.832784
  H      -9.463614     -1.629121      4.265287
  H      -7.195290     -2.084798      5.038971
  H      -8.940246     -4.545169      5.508968
  H      -9.133630     -2.996478      6.309156
  H      -6.997941     -3.160740      7.440539
  H      -6.440473     -4.426452      6.360057
  H      -8.128479     -6.617097      6.360764
  H      -8.781357     -8.378067      7.949018
  H      -8.007508     -9.830348      9.490731
  H      -8.637334    -11.620152     11.077723
  H      -9.833789    -11.056243     13.192094
  H     -10.393171     -8.678706     13.693012
  H      -9.794441     -6.894432     12.092721
  H      -8.089042     -5.676151     11.230886
  H      -7.477995     -3.897554      9.634198
  H      -1.485110     -3.697914      5.566963
  H      -1.273644     -3.640224      7.334509
  H      -1.445324     -5.205142      6.517545
  H      -3.564349     -2.982196      6.638422
  H      -3.821147     -3.704366      8.755232
  H      -4.878303     -4.846009      7.953461
  H      -2.051874     -5.367218      9.029704
  H      -2.917618     -6.559752      8.061179
  H      -3.306168     -4.451310     11.163886
  H      -4.618046     -5.162148     13.126100
  H      -5.675264     -9.517063     13.196029
  H      -7.027401    -10.209392     15.148038
  H      -8.252894     -8.505320     16.494906
  H      -8.126317     -6.100472     15.846398
  H      -6.792197     -5.411060     13.877793
  H      -5.819359     -8.728612     11.032051
  H      -4.493532     -8.021744      9.073319
  N      -4.688695     -1.854414      4.707756
  N      -5.119830     -0.646713      3.948911
  H      -4.354358     -0.322030      3.334947
  H      -5.339761      0.117178      4.603993
  H      -5.949839     -0.814680      3.351300
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208733729322
  N      -3.636792     -3.576301      2.507356
  C      -3.633589     -4.702010      1.569913
  C      -3.899099     -5.980453      2.349495
  N      -5.041915     -5.748835      3.259962
  C      -6.330491     -5.762543      2.534578
  C      -7.372648     -4.994591      3.323963
  N      -6.791101     -3.770501      3.878927
  Mo     -4.814967     -3.606950      4.096717
  N      -4.033209     -4.658694      5.547135
  C      -3.988569     -6.118909      5.453540
  C      -5.028142     -6.618084      4.457510
  H      -4.219705     -6.571881      6.430917
  H      -2.975011     -6.464291      5.175666
  H      -6.023098     -6.555790      4.918487
  H      -4.846262     -7.672323      4.183998
  H      -8.221902     -4.767980      2.657983
  H      -7.779459     -5.630450      4.131829
  H      -6.162566     -5.268455      1.568175
  H      -6.663950     -6.795848      2.333599
  H      -2.660592     -4.795202      1.064376
  H      -4.383382     -4.560218      0.770134
  H      -3.021335     -6.210665      2.968244
  H      -4.092804     -6.841856      1.686161
  C      -1.252725     -2.904524      2.081043
  C      -2.718366     -2.468816      2.176636
  C      -3.208039     -1.722258      0.924081
  C      -2.508358     -0.374370      0.681657
  C      -3.241078      0.451837     -0.343213
  C      -4.230412      1.365558      0.044802
  C      -4.964412      2.082043     -0.898044
  C      -4.734617      1.910395     -2.274220
  C      -5.516531      2.664321     -3.278615
  C      -4.922658      3.107753     -4.473425
  C      -5.661962      3.816578     -5.419722
  C      -7.011850      4.096060     -5.192951
  C      -7.615466      3.661431     -4.010442
  C      -6.875465      2.954369     -3.063411
  C      -3.734576      1.001345     -2.661666
  C      -3.003758      0.287127     -1.714476
  C      -8.868470     -2.389229      3.709915
  C      -7.772870     -2.941960      4.628407
  C      -8.382687     -3.669136      5.842231
  C      -7.332192     -4.063688      6.886625
  C      -7.763744     -5.118939      7.870828
  C      -8.124584     -6.401938      7.430792
  C      -8.485843     -7.400436      8.330328
  C      -8.495159     -7.159882      9.716096
  C      -8.864892     -8.224528     10.672930
  C      -8.555577     -9.571048     10.409428
  C      -8.903741    -10.576897     11.310463
  C      -9.569505    -10.257431     12.495904
  C      -9.879520     -8.924241     12.772914
  C      -9.530052     -7.919553     11.873014
  C      -8.128941     -5.877532     10.156716
  C      -7.772945     -4.879221      9.250894
  C      -1.790873     -4.163782      6.516540
  C      -3.309386     -4.053998      6.688539
  C      -3.825498     -4.563813      8.057983
  C      -3.060881     -5.710913      8.745406
  C      -3.807337     -6.181194      9.968310
  C      -3.863482     -5.389494     11.124871
  C      -4.610029     -5.784604     12.231810
  C      -5.326715     -6.994607     12.228945
  C      -6.130536     -7.408007     13.398876
  C      -6.219926     -8.759375     13.774496
  C      -6.974942     -9.146459     14.880069
  C      -7.660954     -8.191530     15.634345
  C      -7.586521     -6.844777     15.270115
  C      -6.828837     -6.457803     14.165253
  C      -5.256700     -7.793419     11.076275
  C      -4.516084     -7.389024      9.967134
  H      -0.960998     -3.469532      2.977345
  H      -0.601718     -2.022431      2.008915
  H      -1.057754     -3.525247      1.194981
  H      -2.773533     -1.771897      3.029003
  H      -4.292230     -1.548328      1.034806
  H      -3.091544     -2.360541      0.032994
  H      -1.469173     -0.542183      0.361456
  H      -2.457500      0.185478      1.633029
  H      -4.414102      1.538513      1.109908
  H      -5.706598      2.809894     -0.565245
  H      -3.862485      2.917093     -4.649454
  H      -5.178938      4.160108     -6.336067
  H      -7.590226      4.650085     -5.933864
  H      -8.671614      3.867642     -3.828078
  H      -7.363193      2.598187     -2.154004
  H      -3.541586      0.837708     -3.723324
  H      -2.236908     -0.417301     -2.046582
  H      -9.558380     -3.174413      3.370160
  H      -8.434382     -1.906822      2.821306
  H      -9.466368     -1.643063      4.252077
  H      -7.197358     -2.092939      5.028378
  H      -8.938814     -4.555640      5.500298
  H      -9.134726     -3.005619      6.297706
  H      -6.998121     -3.165290      7.429530
  H      -6.440829     -4.434221      6.352905
  H      -8.131742     -6.624126      6.359594
  H      -8.784905     -8.380224      7.953338
  H      -8.014074     -9.829805      9.497492
  H      -8.646226    -11.614462     11.089277
  H      -9.839373    -11.042997     13.203300
  H     -10.393259     -8.662947     13.699100
  H      -9.792323     -6.883683     12.093951
  H      -8.086888     -5.670296     11.227227
  H      -7.475257     -3.896576      9.625315
  H      -1.485331     -3.700249      5.567649
  H      -1.276624     -3.640463      7.335524
  H      -1.444926     -5.206555      6.519960
  H      -3.566435     -2.985909      6.635855
  H      -3.831056     -3.708276      8.751671
  H      -4.880830     -4.854409      7.947269
  H      -2.054634     -5.364658      9.029787
  H      -2.916577     -6.561358      8.062847
  H      -3.304358     -4.450832     11.162853
  H      -4.616001     -5.158824     13.126365
  H      -5.674832     -9.512171     13.202296
  H      -7.026234    -10.201232     15.155983
  H      -8.252273     -8.495304     16.499659
  H      -8.126592     -6.091292     15.846629
  H      -6.792523     -5.405192     13.876970
  H      -5.822508     -8.725415     11.035866
  H      -4.497487     -8.020950      9.075202
  N      -4.691222     -1.859826      4.702281
  N      -5.123414     -0.653598      3.940541
  H      -4.354337     -0.323272      3.334217
  H      -5.354494      0.108252      4.594093
  H      -5.946384     -0.826634      3.334592
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208737721675
  N      -3.632227     -3.582073      2.502845
  C      -3.626542     -4.707297      1.564745
  C      -3.890618     -5.986460      2.343754
  N      -5.034249     -5.756988      3.253620
  C      -6.322151     -5.773525      2.527379
  C      -7.366167     -5.006734      3.315299
  N      -6.787354     -3.781050      3.869495
  Mo     -4.811746     -3.614335      4.090844
  N      -4.029681     -4.664506      5.542196
  C      -3.981524     -6.124430      5.447868
  C      -5.019628     -6.625851      4.451550
  H      -4.211241     -6.578720      6.425012
  H      -2.967188     -6.467253      5.169588
  H      -6.015122     -6.565261      4.911708
  H      -4.835446     -7.679841      4.178603
  H      -8.215371     -4.782138      2.648569
  H      -7.772734     -5.642448      4.123439
  H      -6.154732     -5.279940      1.560625
  H      -6.653586     -6.807595      2.327033
  H      -2.652961     -4.798704      1.060147
  H      -4.375993     -4.566015      0.764562
  H      -3.012644     -6.215727      2.962572
  H      -4.082745     -6.847818      1.679868
  C      -1.248786     -2.906979      2.077182
  C      -2.714979     -2.472916      2.173916
  C      -3.205500     -1.724393      0.922829
  C      -2.507615     -0.374828      0.684231
  C      -3.241597      0.453901     -0.337562
  C      -4.228173      1.369171      0.054081
  C      -4.963530      2.087896     -0.885937
  C      -4.737967      1.917121     -2.263004
  C      -5.521349      2.673420     -3.264392
  C      -4.930230      3.117419     -4.460312
  C      -5.671208      3.828324     -5.403723
  C      -7.020100      4.109342     -5.172955
  C      -7.621006      3.674179     -3.989271
  C      -6.879293      2.965069     -3.045106
  C      -3.740533      1.006723     -2.654067
  C      -3.008369      0.290194     -1.709696
  C      -8.867762     -2.404629      3.696323
  C      -7.771922     -2.953660      4.616818
  C      -8.381689     -3.680170      5.831014
  C      -7.331805     -4.071235      6.877270
  C      -7.763830     -5.122915      7.864920
  C      -8.125754     -6.406943      7.429045
  C      -8.487740     -7.402137      8.331878
  C      -8.496725     -7.157116      9.716856
  C      -8.867673     -8.218299     10.677045
  C      -8.560836     -9.566161     10.417601
  C      -8.910632    -10.568724     11.321640
  C      -9.575677    -10.244565     12.506306
  C      -9.883129     -8.909975     12.779371
  C      -9.531994     -7.908595     11.876426
  C      -8.128853     -5.873778     10.153370
  C      -7.772130     -4.878719      9.244322
  C      -1.790116     -4.167182      6.516528
  C      -3.309169     -4.058683      6.684923
  C      -3.828565     -4.568328      8.053318
  C      -3.062202     -5.711824      8.744743
  C      -3.808535     -6.180245      9.968296
  C      -3.862592     -5.387314     11.124031
  C      -4.609275     -5.780017     12.231741
  C      -5.327862     -6.988747     12.230336
  C      -6.132114     -7.399756     13.400870
  C      -6.222921     -8.750414     13.778511
  C      -6.978358     -9.134873     14.884731
  C      -7.663209     -8.178044     15.637548
  C      -7.587398     -6.831968     15.271235
  C      -6.829323     -6.447587     14.165727
  C      -5.259754     -7.789022     11.078571
  C      -4.519240     -7.386891      9.968590
  H      -0.956191     -3.473567      2.972167
  H      -0.598902     -2.023961      2.006671
  H      -1.053744     -3.525650      1.189732
  H      -2.770675     -1.777306      3.027232
  H      -4.290021     -1.552557      1.033573
  H      -3.087529     -2.360431      0.030340
  H      -1.468238     -0.540493      0.363620
  H      -2.457274      0.182067      1.637400
  H      -4.407994      1.541691      1.119979
  H      -5.703351      2.816843     -0.550174
  H      -3.870799      2.925594     -4.639503
  H      -5.190284      4.172239     -6.321019
  H      -7.599779      4.664907     -5.911692
  H      -8.676338      3.881612     -3.803697
  H      -7.365098      2.608521     -2.134821
  H      -3.550749      0.844049     -3.716456
  H      -2.243693     -0.415219     -2.044773
  H      -9.555130     -3.192013      3.356703
  H      -8.433768     -1.922410      2.807593
  H      -9.467829     -1.658978      4.236699
  H      -7.198504     -2.102913      5.016058
  H      -8.935986     -4.568209      5.490189
  H      -9.135154     -3.016858      6.284400
  H      -6.997598     -3.170851      7.416757
  H      -6.440420     -4.443905      6.345079
  H      -8.133220     -6.632741      6.358595
  H      -8.787416     -8.383072      7.958496
  H      -8.020003     -9.828775      9.506347
  H      -8.654990    -11.607395     11.103673
  H      -9.846950    -11.027676     13.215881
  H     -10.396282     -8.645076     13.704867
  H      -9.792387     -6.871570     12.094150
  H      -8.086029     -5.663062     11.223177
  H      -7.473066     -3.895191      9.615271
  H      -1.483316     -3.705191      5.567287
  H      -1.278339     -3.641642      7.335629
  H      -1.443269     -5.209635      6.522705
  H      -3.566996     -2.990828      6.631031
  H      -3.839716     -3.712191      8.746218
  H      -4.882451     -4.862838      7.939365
  H      -2.057064     -5.362423      9.029029
  H      -2.915484     -6.563756      8.064493
  H      -3.301718     -4.449665     11.160636
  H      -4.613933     -5.153417     13.125693
  H      -5.678752     -9.504672     13.207421
  H      -7.030655    -10.189132     15.162481
  H      -8.254816     -8.480042     16.503281
  H      -8.126588     -6.076927     15.846456
  H      -6.791759     -5.395496     13.875823
  H      -5.826817     -8.720283     11.039762
  H      -4.502202     -8.019593      9.077219
  N      -4.692710     -1.866802      4.695744
  N      -5.126058     -0.661896      3.931833
  H      -4.352499     -0.323937      3.335551
  H      -5.370938      0.096120      4.584763
  H      -5.940346     -0.840292      3.315654
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208750293315
  N      -3.610131     -3.591344      2.496390
  C      -3.600781     -4.715367      1.556749
  C      -3.861574     -5.996187      2.334398
  N      -5.006458     -5.770560      3.243686
  C      -6.293435     -5.791368      2.515843
  C      -7.340862     -5.027377      3.301712
  N      -6.766572     -3.799441      3.855448
  Mo     -4.791492     -3.627620      4.082651
  N      -4.008862     -4.676075      5.534687
  C      -3.955064     -6.135591      5.439002
  C      -4.990486     -6.639786      4.441504
  H      -4.183290     -6.591993      6.415533
  H      -2.939290     -6.474251      5.160754
  H      -5.986806     -6.582446      4.900445
  H      -4.802538     -7.693036      4.168209
  H      -8.189889     -4.806002      2.633675
  H      -7.746819     -5.663683      4.109737
  H      -6.126525     -5.297649      1.549073
  H      -6.621073     -6.826638      2.315489
  H      -2.626808     -4.803401      1.052362
  H      -4.350687     -4.575325      0.756733
  H      -2.983062     -6.224089      2.953020
  H      -4.051321     -6.857168      1.669260
  C      -1.229632     -2.906605      2.066695
  C      -2.697196     -2.478023      2.169102
  C      -3.194155     -1.726413      0.922384
  C      -2.504170     -0.371877      0.689082
  C      -3.246533      0.458565     -0.325103
  C      -4.235215      1.367553      0.075733
  C      -4.978768      2.086944     -0.857269
  C      -4.759567      1.923309     -2.236231
  C      -5.551756      2.680218     -3.230155
  C      -4.968910      3.133078     -4.426831
  C      -5.718401      3.844460     -5.363129
  C      -7.067679      4.117098     -5.124485
  C      -7.660418      3.673061     -3.939915
  C      -6.910184      2.963538     -3.002832
  C      -3.759928      1.019348     -2.636505
  C      -3.019607      0.301996     -1.699112
  C      -8.847844     -2.425450      3.669473
  C      -7.755918     -2.971716      4.596384
  C      -8.371078     -3.695433      5.809402
  C      -7.324220     -4.089815      6.857024
  C      -7.764695     -5.131651      7.851277
  C      -8.135563     -6.415735      7.423592
  C      -8.505629     -7.402182      8.332803
  C      -8.514615     -7.147715      9.716010
  C      -8.895135     -8.199661     10.682688
  C      -8.596677     -9.551284     10.433881
  C      -8.956446    -10.544933     11.343914
  C      -9.623381    -10.208056     12.524064
  C      -9.922222     -8.869504     12.786765
  C      -9.560897     -7.876995     11.877924
  C      -8.137623     -5.864289     10.144355
  C      -7.772247     -4.878176      9.229023
  C      -1.772740     -4.177150      6.516230
  C      -3.292377     -4.068384      6.678955
  C      -3.817013     -4.576028      8.046268
  C      -3.053649     -5.718850      8.742085
  C      -3.802674     -6.182565      9.965672
  C      -3.852195     -5.388703     11.120895
  C      -4.601720     -5.776129     12.228597
  C      -5.328151     -6.980006     12.227264
  C      -6.136520     -7.385180     13.397175
  C      -6.239045     -8.735156     13.773706
  C      -6.998422     -9.113842     14.879288
  C      -7.674995     -8.151776     15.632651
  C      -7.587416     -6.806239     15.267515
  C      -6.825768     -6.427637     14.162420
  C      -5.264613     -7.781459     11.075996
  C      -4.520815     -7.384802      9.966279
  H      -0.932418     -3.475768      2.958568
  H      -0.583295     -2.020852      1.997800
  H      -1.035146     -3.521028      1.176115
  H      -2.753165     -1.785685      3.025050
  H      -4.279415     -1.561009      1.035923
  H      -3.074613     -2.357704      0.026701
  H      -1.465068     -0.530420      0.364043
  H      -2.453289      0.179822      1.645241
  H      -4.410192      1.534166      1.143383
  H      -5.720348      2.810846     -0.514588
  H      -3.909362      2.947887     -4.612325
  H      -5.243838      4.195338     -6.281124
  H      -7.653994      4.672959     -5.857736
  H      -8.715933      3.873883     -3.748109
  H      -7.389663      2.600069     -2.091905
  H      -3.575065      0.862236     -3.700583
  H      -2.253390     -0.398379     -2.041086
  H      -9.533705     -3.214106      3.329598
  H      -8.410266     -1.945964      2.780963
  H      -9.450033     -1.677975      4.205016
  H      -7.184804     -2.119733      4.996269
  H      -8.928020     -4.581701      5.468388
  H      -9.122683     -3.028684      6.260846
  H      -6.980796     -3.189197      7.390291
  H      -6.438129     -4.474643      6.324863
  H      -8.143058     -6.648761      6.354760
  H      -8.811666     -8.383563      7.965991
  H      -8.054723     -9.824077      9.526241
  H      -8.707164    -11.586768     11.134390
  H      -9.902890    -10.984379     13.238021
  H     -10.436664     -8.594734     13.708726
  H      -9.814687     -6.836682     12.087290
  H      -8.094448     -5.646664     11.212725
  H      -7.465944     -3.894484      9.593482
  H      -1.462724     -3.718209      5.566541
  H      -1.264068     -3.649005      7.335605
  H      -1.426043     -5.219641      6.526768
  H      -3.550305     -3.000692      6.622459
  H      -3.830327     -3.718980      8.737994
  H      -4.870437     -4.870482      7.928671
  H      -2.048478     -5.370055      9.026811
  H      -2.907433     -6.572878      8.064345
  H      -3.285348     -4.454637     11.157022
  H      -4.603048     -5.149205     13.122325
  H      -5.701390     -9.493564     13.202098
  H      -7.060214    -10.167728     15.156143
  H      -8.269597     -8.449425     16.497869
  H      -8.119941     -6.046994     15.843254
  H      -6.778862     -5.375783     13.873338
  H      -5.837562     -8.709113     11.037361
  H      -4.507530     -8.017940      9.075170
  N      -4.679285     -1.879638      4.687338
  N      -5.114254     -0.676445      3.921490
  H      -4.335860     -0.329242      3.337036
  H      -5.375377      0.076446      4.574068
  H      -5.918276     -0.860870      3.293733
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208614866564
  N      -3.560554     -3.624354      2.473000
  C      -3.552228     -4.746261      1.530592
  C      -3.808714     -6.029125      2.306893
  N      -4.952090     -5.805855      3.218824
  C      -6.239721     -5.829384      2.491915
  C      -7.287795     -5.067480      3.278266
  N      -6.715859     -3.837192      3.828953
  Mo     -4.739882     -3.663290      4.060315
  N      -3.956604     -4.711449      5.511505
  C      -3.899057     -6.170590      5.413899
  C      -4.934039     -6.675570      4.416637
  H      -4.124068     -6.629458      6.390022
  H      -2.882754     -6.506009      5.133481
  H      -5.930510     -6.619795      4.875775
  H      -4.744434     -7.728263      4.142173
  H      -8.138990     -4.849632      2.611837
  H      -7.690501     -5.703981      4.087938
  H      -6.075121     -5.335481      1.524877
  H      -6.564640     -6.865644      2.292173
  H      -2.579817     -4.831767      1.022750
  H      -4.305709     -4.606074      0.733864
  H      -2.927937     -6.257673      2.922147
  H      -3.999655     -6.888802      1.640239
  C      -1.185930     -2.929966      2.020378
  C      -2.653364     -2.506335      2.145183
  C      -3.168522     -1.743384      0.912779
  C      -2.491309     -0.380614      0.690195
  C      -3.256345      0.460095     -0.298114
  C      -4.241153      1.358519      0.134459
  C      -5.006809      2.086136     -0.773957
  C      -4.814247      1.941956     -2.158952
  C      -5.629837      2.707763     -3.126738
  C      -5.072683      3.181279     -4.327736
  C      -5.844423      3.901190     -5.239111
  C      -7.190586      4.161935     -4.970967
  C      -7.757871      3.697326     -3.781664
  C      -6.985405      2.979373     -2.869458
  C      -3.818355      1.048604     -2.591146
  C      -3.055952      0.322745     -1.678219
  C      -8.796884     -2.461353      3.640628
  C      -7.708059     -3.011824      4.568888
  C      -8.326618     -3.739142      5.777672
  C      -7.275546     -4.161994      6.808746
  C      -7.728796     -5.189474      7.812081
  C      -8.133000     -6.465976      7.392996
  C      -8.514971     -7.440858      8.309972
  C      -8.503837     -7.181424      9.692036
  C      -8.899964     -8.221326     10.665710
  C      -8.633249     -9.579949     10.420359
  C      -9.010791    -10.561834     11.336189
  C      -9.664431    -10.206425     12.518506
  C      -9.931168     -8.860627     12.778059
  C      -9.551410     -7.879740     11.863753
  C      -8.093163     -5.905589     10.111767
  C      -7.714940     -4.931362      9.188816
  C      -1.724476     -4.230840      6.512086
  C      -3.244272     -4.102457      6.657744
  C      -3.790730     -4.590736      8.023933
  C      -3.053946     -5.738944      8.739085
  C      -3.819555     -6.169531      9.964413
  C      -3.847185     -5.364465     11.112432
  C      -4.612428     -5.717556     12.220969
  C      -5.378626     -6.896238     12.226886
  C      -6.204808     -7.264353     13.397097
  C      -6.360861     -8.607239     13.779398
  C      -7.136353     -8.950546     14.885521
  C      -7.774327     -7.959308     15.634187
  C      -7.633301     -6.620223     15.263446
  C      -6.856660     -6.277065     14.157091
  C      -5.337844     -7.709387     11.082551
  C      -4.576639     -7.347717      9.972645
  H      -0.876128     -3.508163      2.902301
  H      -0.543239     -2.041351      1.953213
  H      -1.000855     -3.533914      1.120467
  H      -2.701040     -1.822519      3.008500
  H      -4.253822     -1.587418      1.039416
  H      -3.054211     -2.362717      0.008027
  H      -1.456420     -0.527086      0.346554
  H      -2.428623      0.156225      1.654039
  H      -4.395422      1.509265      1.207634
  H      -5.745323      2.801340     -0.407445
  H      -4.015810      3.005548     -4.536507
  H      -5.389606      4.268184     -6.160859
  H      -7.794233      4.724416     -5.684829
  H      -8.810731      3.888704     -3.566722
  H      -7.445209      2.600114     -1.954759
  H      -3.654392      0.906373     -3.660702
  H      -2.293099     -0.368995     -2.044159
  H      -9.484245     -3.248240      3.299174
  H      -8.357074     -1.981704      2.753161
  H      -9.397879     -1.712865      4.176353
  H      -7.136920     -2.162094      4.973446
  H      -8.899714     -4.613223      5.431973
  H      -9.063603     -3.065278      6.242548
  H      -6.895271     -3.270819      7.332809
  H      -6.414752     -4.576122      6.258177
  H      -8.155549     -6.702579      6.325357
  H      -8.846228     -8.416628      7.950503
  H      -8.102745     -9.868089      9.510601
  H      -8.786095    -11.609615     11.129594
  H      -9.959125    -10.973982     13.236186
  H     -10.435528     -8.571634     13.701399
  H      -9.780565     -6.833274     12.070149
  H      -8.033945     -5.685361     11.178739
  H      -7.382040     -3.953741      9.546034
  H      -1.399278     -3.787677      5.559942
  H      -1.218348     -3.698559      7.330385
  H      -1.390536     -5.277244      6.538854
  H      -3.489346     -3.032477      6.589202
  H      -3.798096     -3.727268      8.707713
  H      -4.847022     -4.870190      7.896780
  H      -2.043737     -5.406009      9.024698
  H      -2.921787     -6.604992      8.073839
  H      -3.250151     -4.449140     11.142108
  H      -4.596324     -5.083665     13.109619
  H      -5.853151     -9.388606     13.211655
  H      -7.240935     -9.999680     15.166551
  H      -8.381264     -8.229470     16.499943
  H      -8.135153     -5.838021     15.835701
  H      -6.767783     -5.229424     13.863332
  H      -5.940800     -8.618076     11.049405
  H      -4.581506     -7.988496      9.086922
  N      -4.631473     -1.914624      4.663217
  N      -5.068726     -0.713946      3.894016
  H      -4.281144     -0.348298      3.334081
  H      -5.362466      0.027909      4.545464
  H      -5.851706     -0.909273      3.243563
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208715575497
  N      -3.572282     -3.609319      2.481023
  C      -3.559233     -4.732310      1.540184
  C      -3.815550     -6.014742      2.316887
  N      -4.961625     -5.793355      3.225925
  C      -6.248409     -5.820968      2.497558
  C      -7.299297     -5.060452      3.281961
  N      -6.731043     -3.827472      3.830278
  Mo     -4.756471     -3.649168      4.065062
  N      -3.974988     -4.694279      5.519623
  C      -3.911947     -6.153391      5.423093
  C      -4.943016     -6.662501      4.423786
  H      -4.138622     -6.611969      6.398889
  H      -2.893717     -6.485630      5.146130
  H      -5.940553     -6.610127      4.880849
  H      -4.749391     -7.714661      4.150159
  H      -8.150429     -4.846188      2.614273
  H      -7.700704     -5.696181      4.092941
  H      -6.083663     -5.327966      1.530098
  H      -6.570780     -6.858223      2.298838
  H      -2.585168     -4.816653      1.035256
  H      -4.310332     -4.594501      0.740822
  H      -2.936215     -6.240421      2.935176
  H      -4.002524     -6.875710      1.650880
  C      -1.196812     -2.911877      2.040403
  C      -2.665603     -2.490766      2.154133
  C      -3.173981     -1.734547      0.914802
  C      -2.496679     -0.372314      0.688954
  C      -3.254846      0.461631     -0.310486
  C      -4.246206      1.359257      0.108619
  C      -5.004324      2.081627     -0.810308
  C      -4.797460      1.932489     -2.192686
  C      -5.604398      2.693275     -3.171685
  C      -5.035867      3.162011     -4.369201
  C      -5.799088      3.877473     -5.291191
  C      -7.147887      4.138512     -5.037199
  C      -7.726426      3.678654     -3.851537
  C      -6.962530      2.965026     -2.928779
  C      -3.795496      1.039471     -2.611361
  C      -3.040513      0.319146     -1.687974
  C      -8.816351     -2.461624      3.631200
  C      -7.726013     -3.000658      4.564176
  C      -8.342379     -3.721731      5.777935
  C      -7.292827     -4.121821      6.820268
  C      -7.741988     -5.142596      7.832214
  C      -8.127779     -6.429024      7.425860
  C      -8.508116     -7.396068      8.351771
  C      -8.513658     -7.118303      9.730443
  C      -8.906724     -8.149704     10.714211
  C      -8.620360     -9.508119     10.490037
  C      -8.993683    -10.482114     11.415837
  C      -9.662630    -10.118746     12.586968
  C      -9.949347     -8.773029     12.825308
  C      -9.573963     -7.799999     11.901068
  C      -8.121710     -5.832479     10.137342
  C      -7.745024     -4.866331      9.205410
  C      -1.748821     -4.190066      6.522240
  C      -3.270089     -4.082578      6.669099
  C      -3.808287     -4.587083      8.032545
  C      -3.051486     -5.727148      8.740161
  C      -3.812707     -6.186260      9.957922
  C      -3.868980     -5.391251     11.111987
  C      -4.628917     -5.775049     12.213976
  C      -5.359399     -6.976451     12.207873
  C      -6.177656     -7.378865     13.372194
  C      -6.289581     -8.728669     13.746277
  C      -7.057393     -9.104725     14.846995
  C      -7.732553     -8.140106     15.598128
  C      -7.635951     -6.794734     15.235286
  C      -6.866301     -6.418753     14.134755
  C      -5.289731     -7.778787     11.057424
  C      -4.535501     -7.385762      9.953527
  H      -0.891614     -3.485420      2.926891
  H      -0.555272     -2.022422      1.973470
  H      -1.004422     -3.519419      1.144543
  H      -2.719901     -1.803516      3.014345
  H      -4.260160     -1.579050      1.033979
  H      -3.053492     -2.358375      0.014002
  H      -1.459093     -0.519446      0.353744
  H      -2.441813      0.170505      1.649934
  H      -4.411796      1.514126      1.179518
  H      -5.747909      2.796764     -0.454016
  H      -3.976914      2.986023     -4.566762
  H      -5.335548      4.240806     -6.210007
  H      -7.744868      4.697644     -5.759253
  H      -8.781421      3.870317     -3.647737
  H      -7.430847      2.589461     -2.016905
  H      -3.620319      0.893427     -3.678649
  H      -2.272385     -0.372177     -2.043618
  H      -9.499549     -3.253835      3.293825
  H      -8.377708     -1.985386      2.741364
  H      -9.421894     -1.712979      4.161511
  H      -7.159115     -2.145448      4.963139
  H      -8.905199     -4.605145      5.438780
  H      -9.088559     -3.050614      6.231997
  H      -6.927711     -3.220677      7.337988
  H      -6.421559     -4.530351      6.281795
  H      -8.137784     -6.679390      6.361058
  H      -8.825507     -8.379900      8.001586
  H      -8.077737     -9.801796      9.589304
  H      -8.753738    -11.529754     11.225597
  H      -9.953768    -10.879904     13.312668
  H     -10.466010     -8.477737     13.739724
  H      -9.818390     -6.753800     12.091074
  H      -8.075738     -5.597717     11.201929
  H      -7.426675     -3.880425      9.553106
  H      -1.429449     -3.735518      5.573495
  H      -1.249341     -3.657330      7.344296
  H      -1.400965     -5.232070      6.541349
  H      -3.529170     -3.015504      6.607044
  H      -3.829200     -3.727827      8.721370
  H      -4.860145     -4.882785      7.904126
  H      -2.049303     -5.376726      9.033258
  H      -2.898662     -6.583936      8.067462
  H      -3.298750     -4.459346     11.151935
  H      -4.634805     -5.147907     13.107545
  H      -5.752720     -9.489083     13.176697
  H      -7.127087    -10.158556     15.121644
  H      -8.333672     -8.435664     16.459599
  H      -8.167263     -6.033481     15.809412
  H      -6.812434     -5.366922     13.847123
  H      -5.865113     -8.704781     11.014531
  H      -4.517139     -8.019977      9.063216
  N      -4.652439     -1.900026      4.667676
  N      -5.090251     -0.700145      3.897941
  H      -4.304373     -0.337054      3.333887
  H      -5.379322      0.044097      4.548746
  H      -5.876486     -0.894568      3.251124
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208684967094
  N      -3.604557     -3.601311      2.489583
  C      -3.593753     -4.722749      1.547127
  C      -3.856441     -6.005557      2.320585
  N      -5.002688     -5.782557      3.228746
  C      -6.289400     -5.803413      2.500456
  C      -7.337030     -5.040643      3.287389
  N      -6.764533     -3.811114      3.838908
  Mo     -4.789987     -3.640815      4.072878
  N      -4.011478     -4.692320      5.524914
  C      -3.954304     -6.151583      5.424548
  C      -4.987183     -6.655073      4.423982
  H      -4.182237     -6.611749      6.399265
  H      -2.937557     -6.486940      5.146185
  H      -5.984578     -6.600957      4.880626
  H      -4.796945     -7.707223      4.148119
  H      -8.187721     -4.821422      2.620741
  H      -7.740227     -5.676357      4.097533
  H      -6.122833     -5.308732      1.534107
  H      -6.616380     -6.838728      2.299320
  H      -2.618842     -4.809723      1.044454
  H      -4.342052     -4.580330      0.745996
  H      -2.979141     -6.235168      2.940233
  H      -4.044984     -6.864713      1.652862
  C      -1.224806     -2.912371      2.062048
  C      -2.692675     -2.486146      2.165816
  C      -3.189602     -1.731430      0.920932
  C      -2.503848     -0.373290      0.695065
  C      -3.248156      0.460936     -0.314605
  C      -4.238440      1.366030      0.091319
  C      -4.982221      2.090708     -0.837445
  C      -4.761875      1.936157     -2.217252
  C      -5.552709      2.700199     -3.206824
  C      -4.968564      3.159796     -4.400226
  C      -5.716438      3.878461     -5.332248
  C      -7.065299      4.151915     -5.092359
  C      -7.659307      3.701274     -3.910977
  C      -6.910735      2.984289     -2.978248
  C      -3.761503      1.035230     -2.622637
  C      -3.020709      0.312946     -1.689490
  C      -8.844119     -2.437755      3.647008
  C      -7.757172     -2.986241      4.578187
  C      -8.379090     -3.716454      5.784185
  C      -7.337821     -4.117333      6.835346
  C      -7.788808     -5.153387      7.830512
  C      -8.157782     -6.438824      7.405196
  C      -8.533282     -7.421529      8.316171
  C      -8.547697     -7.162114      9.698415
  C      -8.918788     -8.215196     10.667114
  C      -8.612464     -9.564936     10.417371
  C      -8.961533    -10.560525     11.329249
  C      -9.622131    -10.226974     12.513715
  C      -9.925428     -8.889850     12.778990
  C      -9.578361     -7.895815     11.866542
  C      -8.176797     -5.876040     10.124041
  C      -7.807336     -4.893242      9.206880
  C      -1.774956     -4.199046      6.507977
  C      -3.294322     -4.086421      6.669875
  C      -3.819551     -4.589399      8.039028
  C      -3.054768     -5.727703      8.741445
  C      -3.798724     -6.178953      9.972859
  C      -3.839049     -5.375032     11.121417
  C      -4.583973     -5.749963     12.236383
  C      -5.313415     -6.951987     12.250338
  C      -6.118028     -7.342334     13.427746
  C      -6.217387     -8.687161     13.823441
  C      -6.973989     -9.051644     14.935522
  C      -7.652538     -8.080570     15.675613
  C      -7.567298     -6.739936     15.292070
  C      -6.807247     -6.375334     14.181253
  C      -5.258335     -7.764123     11.106073
  C      -4.520468     -7.379061      9.988217
  H      -0.927167     -3.484681      2.951683
  H      -0.579752     -2.025408      1.997125
  H      -1.028852     -3.522651      1.169055
  H      -2.749461     -1.796476      3.023831
  H      -4.275707     -1.570591      1.032799
  H      -3.065877     -2.358632      0.023038
  H      -1.463937     -0.526472      0.369976
  H      -2.455250      0.173198      1.654395
  H      -4.413746      1.526127      1.159992
  H      -5.724322      2.812092     -0.490524
  H      -3.909252      2.974032     -4.586379
  H      -5.240869      4.234483     -6.247697
  H      -7.650306      4.713616     -5.822202
  H      -8.714509      3.902758     -3.718297
  H      -7.391168      2.616039     -2.069769
  H      -3.575631      0.885466     -3.687627
  H      -2.253324     -0.384138     -2.035657
  H      -9.526112     -3.226040      3.298713
  H      -8.401717     -1.952785      2.763907
  H      -9.451333     -1.694408      4.182571
  H      -7.189595     -2.135327      4.985210
  H      -8.935151     -4.600535      5.435384
  H      -9.132318     -3.051435      6.235606
  H      -6.989696     -3.218077      7.367799
  H      -6.452741     -4.508629      6.306230
  H      -8.156848     -6.676190      6.337128
  H      -8.835002     -8.405391      7.952072
  H      -8.074585     -9.834764      9.506448
  H      -8.707364    -11.601047     11.118410
  H      -9.890931    -11.004364     13.230399
  H     -10.430125     -8.617250     13.706853
  H      -9.834830     -6.856568     12.078293
  H      -8.137529     -5.655105     11.191944
  H      -7.500703     -3.908759      9.568991
  H      -1.463503     -3.743384      5.557128
  H      -1.265492     -3.669619      7.325986
  H      -1.430391     -5.242165      6.521869
  H      -3.549155     -3.018059      6.611924
  H      -3.832909     -3.729149      8.726872
  H      -4.873147     -4.884255      7.923090
  H      -2.048135     -5.377587      9.019348
  H      -2.912079     -6.587989      8.070961
  H      -3.269369     -4.442278     11.146059
  H      -4.578688     -5.114680     13.124164
  H      -5.679587     -9.452706     13.261437
  H      -7.033723    -10.101842     15.226911
  H      -8.245930     -8.367313     16.545299
  H      -8.100886     -5.973695     15.857668
  H      -6.763055     -5.327438     13.877368
  H      -5.836098     -8.689426     11.078172
  H      -4.514437     -8.020129      9.102662
  N      -4.679599     -1.894118      4.681260
  N      -5.112797     -0.690156      3.914868
  H      -4.325616     -0.328733      3.351345
  H      -5.397628      0.054486      4.566940
  H      -5.900150     -0.878973      3.267392
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208769951295
  N      -3.584768     -3.608770      2.480045
  C      -3.574956     -4.731053      1.538545
  C      -3.830558     -6.013863      2.314667
  N      -4.974139     -5.792665      3.226813
  C      -6.263075     -5.818449      2.502142
  C      -7.310764     -5.058288      3.291186
  N      -6.740470     -3.825819      3.838619
  Mo     -4.765199     -3.649432      4.067168
  N      -3.980670     -4.696654      5.518552
  C      -3.919126     -6.155890      5.420936
  C      -4.952657     -6.663711      4.423307
  H      -4.143894     -6.614826      6.397075
  H      -2.901786     -6.488586      5.141479
  H      -5.949098     -6.612364      4.882690
  H      -4.759725     -7.715467      4.147731
  H      -8.164612     -4.843482      2.627158
  H      -7.708634     -5.694446      4.103498
  H      -6.100794     -5.324168      1.534880
  H      -6.586887     -6.855163      2.303048
  H      -2.602090     -4.815914      1.031397
  H      -4.327515     -4.592066      0.740749
  H      -2.950137     -6.240581      2.931001
  H      -4.019605     -6.874196      1.648521
  C      -1.208441     -2.916775      2.037891
  C      -2.675982     -2.492122      2.152675
  C      -3.182552     -1.734544      0.913457
  C      -2.500066     -0.375019      0.686496
  C      -3.253954      0.461208     -0.314364
  C      -4.244053      1.361170      0.102803
  C      -4.997233      2.086995     -0.817463
  C      -4.786616      1.938950     -2.199407
  C      -5.587786      2.703966     -3.179914
  C      -5.014060      3.170980     -4.375591
  C      -5.771567      3.890670     -5.299012
  C      -7.119742      4.157768     -5.048216
  C      -7.703417      3.699692     -3.864442
  C      -6.945243      2.981764     -2.940285
  C      -3.786207      1.043267     -2.616126
  C      -3.036025      0.319714     -1.691394
  C      -8.823459     -2.456001      3.648551
  C      -7.733096     -3.000902      4.578021
  C      -8.350301     -3.727988      5.788137
  C      -7.302720     -4.132804      6.830994
  C      -7.753543     -5.161161      7.834393
  C      -8.128100     -6.447742      7.417893
  C      -8.508972     -7.422373      8.335433
  C      -8.526053     -7.152480      9.715630
  C      -8.916353     -8.193234     10.690583
  C      -8.618017     -9.547805     10.458292
  C      -8.988365    -10.531312     11.375095
  C      -9.665514    -10.181325     12.545453
  C      -9.963624     -8.839526     12.792151
  C      -9.592048     -7.857062     11.876520
  C      -8.146991     -5.865986     10.132638
  C      -7.770026     -4.892018      9.208923
  C      -1.748761     -4.200417      6.511840
  C      -3.268948     -4.086439      6.664474
  C      -3.803436     -4.585860      8.031095
  C      -3.050709     -5.729475      8.737241
  C      -3.807702     -6.178318      9.961523
  C      -3.853410     -5.376728     11.111508
  C      -4.609245     -5.750342     12.219656
  C      -5.345968     -6.947987     12.224489
  C      -6.159256     -7.338960     13.395904
  C      -6.272183     -8.685425     13.781858
  C      -7.035053     -9.050611     14.889572
  C      -7.704859     -8.078276     15.635744
  C      -7.607237     -6.736119     15.261047
  C      -6.842067     -6.370990     14.153833
  C      -5.286920     -7.757023     11.078192
  C      -4.536901     -7.373986      9.967804
  H      -0.904137     -3.491114      2.924115
  H      -0.564675     -2.028954      1.970757
  H      -1.017819     -3.524610      1.141917
  H      -2.727819     -1.804934      3.013072
  H      -4.268088     -1.575096      1.033214
  H      -3.064682     -2.359141      0.012887
  H      -1.462877     -0.526278      0.351917
  H      -2.443585      0.168513      1.646999
  H      -4.412265      1.515677      1.173352
  H      -5.739535      2.804140     -0.462474
  H      -3.955431      2.990263     -4.570486
  H      -5.303998      4.252547     -6.216336
  H      -7.712267      4.720280     -5.771322
  H      -8.758023      3.896086     -3.663241
  H      -7.417589      2.607661     -2.029916
  H      -3.608161      0.898008     -3.683044
  H      -2.268853     -0.373415     -2.045666
  H      -9.507090     -3.245751      3.306537
  H      -8.384747     -1.974667      2.761611
  H      -9.428750     -1.710460      4.183456
  H      -7.165328     -2.148219      4.981102
  H      -8.912070     -4.610036      5.443665
  H      -9.097774     -3.059918      6.244560
  H      -6.941846     -3.234188      7.356098
  H      -6.427881     -4.534939      6.293504
  H      -8.128520     -6.691873      6.351509
  H      -8.817461     -8.406210      7.977318
  H      -8.068730     -9.830748      9.558224
  H      -8.739447    -11.575749     11.178383
  H      -9.953765    -10.949680     13.264569
  H     -10.485743     -8.554631     13.706691
  H      -9.845535     -6.814143     12.072909
  H      -8.111107     -5.636883     11.198870
  H      -7.461361     -3.905798      9.564470
  H      -1.430922     -3.748174      5.561468
  H      -1.243889     -3.668836      7.331329
  H      -1.404988     -5.243755      6.531021
  H      -3.523802     -3.018378      6.601904
  H      -3.814826     -3.725196      8.718413
  H      -4.857985     -4.874419      7.908832
  H      -2.044163     -5.385744      9.023289
  H      -2.908379     -6.589697      8.066594
  H      -3.278335     -4.447491     11.143267
  H      -4.606815     -5.118008     13.109580
  H      -5.739647     -9.451795     13.216093
  H      -7.105292    -10.102027     15.173537
  H      -8.302298     -8.365206     16.502644
  H      -8.134425     -5.968976     15.831233
  H      -6.787445     -5.321631     13.857180
  H      -5.867825     -8.679977     11.043490
  H      -4.526961     -8.013248      9.080969
  N      -4.657846     -1.901157      4.671895
  N      -5.096560     -0.699713      3.905377
  H      -4.311835     -0.336477      3.339668
  H      -5.382390      0.044206      4.557945
  H      -5.884952     -0.891681      3.260279
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208773131865
  N      -3.572900     -3.615638      2.476211
  C      -3.565394     -4.737157      1.533778
  C      -3.820168     -6.020503      2.309302
  N      -4.962296     -5.799527      3.223365
  C      -6.252461     -5.824455      2.500715
  C      -7.298540     -5.064302      3.291852
  N      -6.727207     -3.831748      3.838075
  Mo     -4.751422     -3.656787      4.064789
  N      -3.965871     -4.705290      5.514613
  C      -3.904476     -6.164522      5.415751
  C      -4.939275     -6.671598      4.419084
  H      -4.127738     -6.624196      6.391777
  H      -2.887535     -6.496904      5.134561
  H      -5.935159     -6.620761      4.879670
  H      -4.746641     -7.723083      4.142278
  H      -8.153854     -4.849605      2.629680
  H      -7.694655     -5.700363      4.105121
  H      -6.091552     -5.329709      1.533438
  H      -6.576971     -6.860947      2.301607
  H      -2.593616     -4.822088      1.024605
  H      -4.319503     -4.597279      0.737576
  H      -2.938894     -6.248002      2.924147
  H      -4.010608     -6.880278      1.642828
  C      -1.198228     -2.920726      2.027711
  C      -2.665905     -2.497906      2.147592
  C      -3.177260     -1.739012      0.911170
  C      -2.497767     -0.377896      0.684722
  C      -3.257385      0.459983     -0.310405
  C      -4.246975      1.357150      0.113933
  C      -5.005759      2.084265     -0.800686
  C      -4.801440      1.940456     -2.184009
  C      -5.608704      2.706768     -3.158516
  C      -5.041576      3.178089     -4.355659
  C      -5.804786      3.899043     -5.273388
  C      -7.152187      4.163119     -5.015318
  C      -7.729334      3.700749     -3.830014
  C      -6.965459      2.981576     -2.911546
  C      -3.801492      1.047639     -2.607965
  C      -3.045736      0.322733     -1.688840
  C      -8.807661     -2.458229      3.647275
  C      -7.719119     -3.005760      4.577323
  C      -8.338748     -3.732726      5.786307
  C      -7.291630     -4.144275      6.826838
  C      -7.747540     -5.168608      7.831991
  C      -8.124506     -6.455209      7.417674
  C      -8.509487     -7.426796      8.336732
  C      -8.527042     -7.154007      9.716320
  C      -8.917154     -8.193000     10.693143
  C      -8.622815     -9.548451     10.460890
  C      -8.991345    -10.530221     11.380290
  C      -9.662145    -10.177501     12.553466
  C      -9.955967     -8.834751     12.800233
  C      -9.586631     -7.854081     11.881776
  C      -8.146097     -5.867388     10.131102
  C      -7.766305     -4.896042      9.205767
  C      -1.732334     -4.214894      6.507952
  C      -3.252154     -4.095881      6.659923
  C      -3.788738     -4.590889      8.027418
  C      -3.040259     -5.734553      8.738079
  C      -3.802656     -6.178543      9.960805
  C      -3.851018     -5.373985     11.108617
  C      -4.614775     -5.741412     12.213427
  C      -5.357522     -6.935356     12.216841
  C      -6.182057     -7.317829     13.383157
  C      -6.308821     -8.662742     13.770251
  C      -7.083126     -9.020063     14.872591
  C      -7.750547     -8.041167     15.612317
  C      -7.639106     -6.700418     15.236442
  C      -6.862831     -6.343221     14.134371
  C      -5.294740     -7.748025     11.073371
  C      -4.536498     -7.371362      9.966410
  H      -0.890714     -3.496508      2.911911
  H      -0.555665     -2.032030      1.960609
  H      -1.009265     -3.526415      1.129934
  H      -2.715936     -1.811971      3.009125
  H      -4.262676     -1.581523      1.034513
  H      -3.061164     -2.361815      0.009120
  H      -1.461842     -0.526688      0.345151
  H      -2.437826      0.163162      1.646402
  H      -4.410384      1.508349      1.185709
  H      -5.747629      2.799086     -0.440176
  H      -3.983591      2.999781     -4.556181
  H      -5.342278      4.264282     -6.191947
  H      -7.749171      4.726636     -5.733962
  H      -8.783294      3.894756     -3.623169
  H      -7.432764      2.604116     -1.999958
  H      -3.628368      0.905557     -3.676115
  H      -2.279230     -0.368237     -2.048708
  H      -9.492127     -3.246587      3.303660
  H      -8.367241     -1.976583      2.761356
  H      -9.412492     -1.712411      4.182347
  H      -7.150311     -2.154399      4.981668
  H      -8.904491     -4.611776      5.440559
  H      -9.082911     -3.062449      6.244927
  H      -6.923075     -3.247779      7.350256
  H      -6.421368     -4.552921      6.286975
  H      -8.122589     -6.701821      6.351853
  H      -8.818596     -8.411118      7.980443
  H      -8.078018     -9.833436      9.558719
  H      -8.745500    -11.575386     11.183583
  H      -9.948620    -10.944397     13.274855
  H     -10.473033     -8.547726     13.717010
  H      -9.836006     -6.810253     12.078638
  H      -8.110216     -5.636484     11.196971
  H      -7.455367     -3.909946      9.559665
  H      -1.412718     -3.765702      5.556717
  H      -1.226099     -3.683067      7.326446
  H      -1.391718     -5.259215      6.529623
  H      -3.503584     -3.027119      6.595625
  H      -3.798742     -3.728437      8.712532
  H      -4.843804     -4.876953      7.904625
  H      -2.033756     -5.392619      9.026472
  H      -2.898124     -6.596791      8.070058
  H      -3.272866     -4.446671     11.140913
  H      -4.615446     -5.106226     13.101333
  H      -5.778597     -9.434297     13.209380
  H      -7.164316    -10.070468     15.157353
  H      -8.356875     -8.321873     16.475068
  H      -8.164386     -5.928177     15.801495
  H      -6.797645     -5.294827     13.836415
  H      -5.880128     -8.668085     11.037331
  H      -4.524883     -8.012777      9.081144
  N      -4.642177     -1.908801      4.669916
  N      -5.081271     -0.707232      3.903696
  H      -4.294743     -0.340069      3.343148
  H      -5.373178      0.034291      4.556329
  H      -5.865564     -0.900336      3.253959
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208780359562
  N      -3.568373     -3.617318      2.474026
  C      -3.561635     -4.739334      1.532194
  C      -3.815599     -6.022276      2.308659
  N      -4.956967     -5.800945      3.223591
  C      -6.247847     -5.826821      2.502203
  C      -7.293201     -5.066426      3.293963
  N      -6.721928     -3.832791      3.837747
  Mo     -4.746047     -3.657485      4.063288
  N      -3.959905     -4.704765      5.513531
  C      -3.897616     -6.164006      5.415560
  C      -4.932669     -6.672350      4.419821
  H      -4.119990     -6.623180      6.392015
  H      -2.880630     -6.495910      5.134011
  H      -5.928389     -6.621967      4.880888
  H      -4.739473     -7.723843      4.143457
  H      -8.149840     -4.853207      2.633008
  H      -7.687539     -5.701705      4.108740
  H      -6.088185     -5.332723      1.534382
  H      -6.572208     -6.863571      2.304254
  H      -2.590339     -4.824480      1.022148
  H      -4.316517     -4.600001      0.736613
  H      -2.933767     -6.249369      2.922865
  H      -4.006563     -6.882437      1.642831
  C      -1.194401     -2.922169      2.021901
  C      -2.661952     -2.499510      2.144066
  C      -3.175326     -1.740635      0.908469
  C      -2.496235     -0.379491      0.680937
  C      -3.258031      0.458895     -0.312075
  C      -4.246756      1.355764      0.114967
  C      -5.007755      2.083232     -0.797500
  C      -4.806630      1.940138     -2.181382
  C      -5.616356      2.706777     -3.153583
  C      -5.052255      3.178707     -4.351910
  C      -5.817830      3.899960     -5.267434
  C      -7.164626      4.163738     -5.005937
  C      -7.738779      3.700773     -3.819416
  C      -6.972536      2.981304     -2.903158
  C      -3.807483      1.047713     -2.608068
  C      -3.049499      0.322437     -1.691067
  C      -8.803367     -2.460387      3.649724
  C      -7.713203     -3.007407      4.578223
  C      -8.330479     -3.735088      5.787862
  C      -7.281287     -4.147700      6.826040
  C      -7.737407     -5.170478      7.832590
  C      -8.110548     -6.458727      7.420006
  C      -8.499747     -7.427930      8.339747
  C      -8.526057     -7.150766      9.718342
  C      -8.924226     -8.186182     10.695769
  C      -8.628515     -9.542603     10.470879
  C      -9.005727    -10.521001     11.390374
  C      -9.687558    -10.163979     12.555881
  C      -9.983333     -8.820276     12.795073
  C      -9.604512     -7.842897     11.877004
  C      -8.147696     -5.862839     10.131516
  C      -7.763119     -4.894026      9.205465
  C      -1.727501     -4.213465      6.509392
  C      -3.247500     -4.094231      6.659013
  C      -3.786009     -4.588154      8.026110
  C      -3.038180     -5.730935      8.738853
  C      -3.803251     -6.175612      9.959625
  C      -3.855840     -5.371062     11.107235
  C      -4.621024     -5.740206     12.210491
  C      -5.360734     -6.936040     12.212615
  C      -6.184955     -7.321463     13.378177
  C      -6.307076     -8.666815     13.765262
  C      -7.079474     -9.026765     14.868061
  C      -7.749637     -8.050134     15.608274
  C      -7.643423     -6.709073     15.231996
  C      -6.868969     -6.349208     14.129476
  C      -5.294069     -7.748383     11.069172
  C      -4.534711     -7.369879      9.963642
  H      -0.885482     -3.498150      2.905480
  H      -0.552057     -2.033371      1.954083
  H      -1.006698     -3.527576      1.123671
  H      -2.710777     -1.813558      3.005642
  H      -4.260547     -1.583226      1.033588
  H      -3.060662     -2.363442      0.006236
  H      -1.461107     -0.528281      0.338971
  H      -2.434028      0.161236      1.642669
  H      -4.407605      1.506491      1.187208
  H      -5.748883      2.797771     -0.434896
  H      -3.994740      3.000679     -4.555132
  H      -5.357634      4.265659     -6.186969
  H      -7.763459      4.727482     -5.722861
  H      -8.792246      3.894549     -3.609877
  H      -7.437575      2.603380     -1.990605
  H      -3.636800      0.906203     -3.676685
  H      -2.283758     -0.368273     -2.053063
  H      -9.487483     -3.249227      3.306536
  H      -8.364440     -1.977956      2.763497
  H      -9.408258     -1.715362      4.185826
  H      -7.144253     -2.155861      4.981928
  H      -8.897053     -4.613880      5.442746
  H      -9.073553     -3.064990      6.248473
  H      -6.910321     -3.251361      7.348039
  H      -6.412874     -4.557957      6.284384
  H      -8.102939     -6.708160      6.354846
  H      -8.806557     -8.413357      7.984577
  H      -8.075768     -9.830986      9.574647
  H      -8.758572    -11.566940     11.199559
  H      -9.981513    -10.928284     13.277016
  H     -10.509974     -8.529982     13.705353
  H      -9.855660     -6.798356     12.067685
  H      -8.118391     -5.628650     11.196895
  H      -7.455469     -3.906458      9.558114
  H      -1.406415     -3.765668      5.557984
  H      -1.222526     -3.680446      7.327890
  H      -1.386954     -5.257763      6.533190
  H      -3.498962     -3.025551      6.593446
  H      -3.797353     -3.725165      8.710537
  H      -4.840772     -4.874700      7.901755
  H      -2.032706     -5.387995      9.029629
  H      -2.893599     -6.593265      8.071488
  H      -3.279411     -4.442726     11.140939
  H      -4.624409     -5.105323     13.098596
  H      -5.774348     -9.436527     13.204259
  H      -7.156855    -10.077424     15.152913
  H      -8.354365     -8.332882     16.471478
  H      -8.171050     -5.938642     15.797316
  H      -6.807363     -5.300595     13.831587
  H      -5.876530     -8.670231     11.032235
  H      -4.519451     -8.011604      9.078656
  N      -4.636800     -1.908945      4.666755
  N      -5.076214     -0.708254      3.899393
  H      -4.288231     -0.338479      3.342629
  H      -5.373097      0.031994      4.551228
  H      -5.857115     -0.903105      3.246050
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208787782839
  N      -3.560693     -3.622557      2.469196
  C      -3.554789     -4.744433      1.527321
  C      -3.806419     -6.027651      2.304046
  N      -4.946414     -5.807551      3.221003
  C      -6.238737     -5.834670      2.502174
  C      -7.283037     -5.075311      3.296256
  N      -6.712260     -3.840384      3.837618
  Mo     -4.736198     -3.663727      4.060197
  N      -3.947522     -4.710401      5.509378
  C      -3.883455     -6.169612      5.411380
  C      -4.919027     -6.679400      4.416891
  H      -4.103701     -6.629019      6.388281
  H      -2.866400     -6.500027      5.128413
  H      -5.914251     -6.631022      4.879147
  H      -4.724417     -7.730440      4.139835
  H      -8.142007     -4.863991      2.637690
  H      -7.673973     -5.710441      4.112787
  H      -6.081552     -5.340368      1.534037
  H      -6.562556     -6.871716      2.304883
  H      -2.584283     -4.828829      1.015559
  H      -4.311101     -4.605695      0.732967
  H      -2.923450     -6.254004      2.916884
  H      -3.997713     -6.887930      1.638494
  C      -1.188627     -2.926165      2.010206
  C      -2.655783     -2.504056      2.137836
  C      -3.173359     -1.743698      0.904912
  C      -2.495111     -0.382219      0.676832
  C      -3.260933      0.458178     -0.311371
  C      -4.248201      1.353882      0.121548
  C      -5.012681      2.083601     -0.786189
  C      -4.816720      1.944002     -2.171181
  C      -5.629815      2.713388     -3.138395
  C      -5.070103      3.187829     -4.337776
  C      -5.838751      3.911839     -5.248540
  C      -7.184304      4.175962     -4.981085
  C      -7.754115      3.710525     -3.793451
  C      -6.984806      2.988249     -2.881984
  C      -3.819180      1.052624     -2.603783
  C      -3.057650      0.325158     -1.691473
  C      -8.793040     -2.467490      3.649768
  C      -7.703368     -3.015122      4.578461
  C      -8.321280     -3.743376      5.787525
  C      -7.272279     -4.158467      6.825126
  C      -7.731716     -5.178833      7.832464
  C      -8.094931     -6.470550      7.421820
  C      -8.489029     -7.437446      8.341829
  C      -8.530752     -7.154155      9.718837
  C      -8.933747     -8.187216     10.696825
  C      -8.629645     -9.543254     10.480611
  C      -9.011682    -10.519583     11.400299
  C      -9.706921    -10.160862     12.557288
  C     -10.011038     -8.817503     12.787937
  C      -9.627461     -7.842202     11.869721
  C      -8.162747     -5.862579     10.130038
  C      -7.772709     -4.896224      9.203652
  C      -1.714333     -4.223864      6.505748
  C      -3.234001     -4.099503      6.653855
  C      -3.775103     -4.589150      8.021442
  C      -3.033374     -5.734647      8.736196
  C      -3.802516     -6.173961      9.956405
  C      -3.853473     -5.367492     11.102736
  C      -4.622025     -5.731670     12.205271
  C      -5.366959     -6.924289     12.208081
  C      -6.194132     -7.304394     13.373246
  C      -6.321779     -8.648568     13.762765
  C      -7.096070     -9.003472     14.865816
  C      -7.762924     -8.022872     15.603820
  C      -7.651494     -6.682955     15.224937
  C      -6.874959     -6.328102     14.122243
  C      -5.302200     -7.738445     11.065828
  C      -4.539337     -7.364949      9.960974
  H      -0.876769     -3.503680      2.891745
  H      -0.546676     -2.037100      1.942026
  H      -1.003525     -3.529848      1.110269
  H      -2.702029     -1.819304      3.000476
  H      -4.258169     -1.586570      1.033912
  H      -3.061650     -2.365370      0.001543
  H      -1.461476     -0.530494      0.330156
  H      -2.428666      0.156847      1.639234
  H      -4.404907      1.502162      1.194755
  H      -5.752347      2.797283     -0.418959
  H      -4.013518      3.009569     -4.545577
  H      -5.381907      4.279439     -6.168984
  H      -7.785535      4.741903     -5.694261
  H      -8.806601      3.904566     -3.579294
  H      -7.446536      2.608490     -1.968516
  H      -3.652400      0.913869     -3.673381
  H      -2.293200     -0.364510     -2.058151
  H      -9.476267     -3.256274      3.304694
  H      -8.353504     -1.983501      2.764699
  H      -9.399060     -1.723692      4.186315
  H      -7.134497     -2.163814      4.982753
  H      -8.889014     -4.621228      5.441794
  H      -9.063366     -3.072952      6.249236
  H      -6.898754     -3.262622      7.346227
  H      -6.405322     -4.571229      6.283243
  H      -8.075039     -6.724402      6.357821
  H      -8.787794     -8.425777      7.987899
  H      -8.066643     -9.832846      9.591213
  H      -8.757914    -11.565173     11.216260
  H     -10.004731    -10.923475     13.278621
  H     -10.548126     -8.525797     13.691620
  H      -9.885279     -6.798070     12.053573
  H      -8.145325     -5.623630     11.194627
  H      -7.472979     -3.905761      9.555017
  H      -1.390867     -3.779705      5.553431
  H      -1.208474     -3.690112      7.323208
  H      -1.377015     -5.269120      6.532991
  H      -3.482200     -3.030204      6.586070
  H      -3.782635     -3.725168      8.704676
  H      -4.831161     -4.870833      7.896996
  H      -2.026586     -5.396347      9.027914
  H      -2.892240     -6.598626      8.070175
  H      -3.272817     -4.441785     11.136268
  H      -4.623610     -5.095604     13.092531
  H      -5.791718     -9.421411     13.203524
  H      -7.177707    -10.053315     15.152502
  H      -8.369148     -8.301622     16.467270
  H      -8.176577     -5.909459     15.788479
  H      -6.809098     -5.280265     13.822509
  H      -5.888632     -8.657822     11.029257
  H      -4.525163     -8.008352      9.077172
  N      -4.627631     -1.914998      4.663200
  N      -5.069332     -0.715179      3.895792
  H      -4.279761     -0.339505      3.345303
  H      -5.374661      0.021900      4.547334
  H      -5.844793     -0.912676      3.236711
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208799492768
  N      -3.535235     -3.640289      2.454843
  C      -3.536351     -4.761640      1.512572
  C      -3.782092     -6.045222      2.290471
  N      -4.915581     -5.826158      3.215739
  C      -6.213518     -5.853926      2.506785
  C      -7.251636     -5.095487      3.309570
  N      -6.678599     -3.858310      3.843215
  Mo     -4.701146     -3.682062      4.053308
  N      -3.904441     -4.728553      5.497758
  C      -3.838797     -6.187830      5.399547
  C      -4.878799     -6.699358      4.410539
  H      -4.052480     -6.647420      6.377831
  H      -2.822825     -6.516379      5.110830
  H      -5.871604     -6.654575      4.878153
  H      -4.682937     -7.749472      4.130946
  H      -8.118056     -4.887665      2.659642
  H      -7.632694     -5.729620      4.131574
  H      -6.064331     -5.359126      1.537590
  H      -6.538244     -6.891110      2.311764
  H      -2.569756     -4.845916      0.993359
  H      -4.298604     -4.623005      0.723786
  H      -2.894890     -6.271571      2.897198
  H      -3.977874     -6.905281      1.625974
  C      -1.169197     -2.941414      1.969388
  C      -2.634649     -2.520382      2.116932
  C      -3.167531     -1.755272      0.893503
  C      -2.491705     -0.393187      0.661887
  C      -3.271477      0.453075     -0.310242
  C      -4.253490      1.345091      0.142110
  C      -5.030372      2.081011     -0.749917
  C      -4.852839      1.951574     -2.138419
  C      -5.678340      2.728430     -3.089034
  C      -5.134644      3.210390     -4.292755
  C      -5.914733      3.941917     -5.187653
  C      -7.255973      4.206297     -4.899609
  C      -7.809937      3.733435     -3.707435
  C      -7.029197      3.003547     -2.811899
  C      -3.860953      1.063575     -2.590576
  C      -3.086805      0.330065     -1.693851
  C      -8.754540     -2.477753      3.663743
  C      -7.665490     -3.032523      4.588947
  C      -8.284043     -3.763607      5.796066
  C      -7.233264     -4.195743      6.825424
  C      -7.704389     -5.209011      7.834086
  C      -8.050503     -6.506577      7.427106
  C      -8.462588     -7.466584      8.346234
  C      -8.540222     -7.169893      9.718911
  C      -8.960012     -8.196542     10.696682
  C      -8.645338     -9.552982     10.498305
  C      -9.043855    -10.523756     11.416840
  C      -9.766423    -10.159051     12.554952
  C     -10.080798     -8.815141     12.768267
  C      -9.681113     -7.845432     11.851131
  C      -8.189641     -5.872275     10.126469
  C      -7.781190     -4.912794      9.200701
  C      -1.667324     -4.257606      6.494654
  C      -3.185756     -4.116802      6.638583
  C      -3.734016     -4.590421      8.008976
  C      -3.007795     -5.738713      8.735300
  C      -3.791747     -6.162724      9.951525
  C      -3.850844     -5.345785     11.089993
  C      -4.635191     -5.694863     12.186222
  C      -5.388056     -6.882516     12.190913
  C      -6.232694     -7.245443     13.348859
  C      -6.374156     -8.584773     13.750262
  C      -7.163723     -8.923428     14.847460
  C      -7.832921     -7.931073     15.567471
  C      -7.708639     -6.595909     15.176012
  C      -6.916506     -6.257211     14.079291
  C      -5.314208     -7.707739     11.057281
  C      -4.535958     -7.349110      9.958234
  H      -0.846619     -3.523718      2.843895
  H      -0.528289     -2.051781      1.898600
  H      -0.994442     -3.539890      1.063925
  H      -2.670710     -1.839103      2.982747
  H      -4.250592     -1.598438      1.036843
  H      -3.067458     -2.373696     -0.013428
  H      -1.463660     -0.540604      0.298643
  H      -2.409884      0.141176      1.625771
  H      -4.395624      1.486095      1.218354
  H      -5.765059      2.791881     -0.367574
  H      -4.081340      3.032073     -4.516550
  H      -5.470133      4.315232     -6.111778
  H      -7.866137      4.778200     -5.600332
  H      -8.859003      3.927641     -3.477250
  H      -7.478840      2.618233     -1.894739
  H      -3.708308      0.932618     -3.663263
  H      -2.327006     -0.356428     -2.075828
  H      -9.438453     -3.263589      3.313333
  H      -8.314185     -1.988626      2.781926
  H      -9.360176     -1.736853      4.204782
  H      -7.093290     -2.184595      4.995504
  H      -8.861071     -4.634508      5.447792
  H      -9.017704     -3.090111      6.266635
  H      -6.843580     -3.305604      7.344683
  H      -6.376496     -4.620232      6.276893
  H      -8.001885     -6.769821      6.366202
  H      -8.746921     -8.459919      7.994519
  H      -8.061484     -9.847146      9.624027
  H      -8.781621    -11.569610     11.246667
  H     -10.077339    -10.917161     13.275493
  H     -10.639105     -8.518536     13.657394
  H      -9.947252     -6.801043     12.021125
  H      -8.199758     -5.623295     11.188882
  H      -7.495180     -3.917476      9.549788
  H      -1.336858     -3.826042      5.538924
  H      -1.158156     -3.720896      7.308109
  H      -1.340496     -5.305808      6.533515
  H      -3.423502     -3.045669      6.562873
  H      -3.732635     -3.721091      8.685463
  H      -4.792990     -4.860594      7.884497
  H      -2.000013     -5.408476      9.032860
  H      -2.870145     -6.608584      8.076299
  H      -3.264857     -4.423396     11.122424
  H      -4.643169     -5.050549     13.067467
  H      -5.843026     -9.366768     13.204942
  H      -7.255984     -9.969807     15.143387
  H      -8.451138     -8.196982     16.426448
  H      -8.235663     -5.813436     15.725195
  H      -6.840383     -5.212938     13.769735
  H      -5.905988     -8.623789     11.021873
  H      -4.514912     -8.001221      9.080938
  N      -4.589491     -1.932928      4.654542
  N      -5.036270     -0.734782      3.887803
  H      -4.242633     -0.344337      3.353760
  H      -5.362550     -0.006348      4.538961
  H      -5.797734     -0.937802      3.214007
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208805507150
  N      -3.515323     -3.651842      2.447023
  C      -3.521749     -4.772644      1.504179
  C      -3.764010     -6.056677      2.282403
  N      -4.892891     -5.838145      3.213423
  C      -6.194630     -5.864962      2.511283
  C      -7.228127     -5.106913      3.320303
  N      -6.652422     -3.869468      3.850300
  Mo     -4.673975     -3.694551      4.051073
  N      -3.871459     -4.742397      5.491121
  C      -3.806546     -6.201761      5.392108
  C      -4.850395     -6.712824      4.406941
  H      -4.016080     -6.661666      6.371101
  H      -2.791805     -6.530130      5.099039
  H      -5.841320     -6.669498      4.878551
  H      -4.654938     -7.762392      4.125070
  H      -8.098820     -4.899758      2.675835
  H      -7.603857     -5.740847      4.144999
  H      -6.050470     -5.369331      1.541718
  H      -6.520777     -6.901861      2.317073
  H      -2.557987     -4.857196      0.979808
  H      -4.287979     -4.633542      0.719264
  H      -2.874043     -6.283630      2.884867
  H      -3.963239     -6.916259      1.618321
  C      -1.154390     -2.948192      1.941906
  C      -2.619042     -2.529979      2.104042
  C      -3.164122     -1.762113      0.887723
  C      -2.491199     -0.399198      0.652685
  C      -3.281461      0.449785     -0.308547
  C      -4.259979      1.339040      0.156763
  C      -5.046018      2.078012     -0.724660
  C      -4.881735      1.954493     -2.115347
  C      -5.716430      2.735128     -3.054804
  C      -5.184563      3.221156     -4.262165
  C      -5.973051      3.956687     -5.146363
  C      -7.311051      4.221162     -4.843726
  C      -7.853318      3.744256     -3.647797
  C      -7.064189      3.010301     -2.763002
  C      -3.893647      1.068979     -2.580535
  C      -3.110157      0.332581     -1.694347
  C      -8.722840     -2.481080      3.674114
  C      -7.636108     -3.042120      4.598253
  C      -8.257357     -3.774407      5.803138
  C      -7.207064     -4.218473      6.828189
  C      -7.687678     -5.226685      7.837211
  C      -8.019783     -6.528984      7.433600
  C      -8.443585     -7.484444      8.352040
  C      -8.547944     -7.177958      9.720810
  C      -8.977616     -8.200601     10.698519
  C      -8.650947     -9.556259     10.514438
  C      -9.058852    -10.523787     11.432253
  C      -9.803117    -10.156663     12.555448
  C     -10.129617     -8.813440     12.754676
  C      -9.720556     -7.846945     11.838267
  C      -8.212753     -5.875164     10.124832
  C      -7.791996     -4.920345      9.199648
  C      -1.629530     -4.286671      6.485671
  C      -3.146521     -4.131507      6.628565
  C      -3.698644     -4.592906      8.001549
  C      -2.985626     -5.745612      8.734224
  C      -3.780713     -6.159080      9.946899
  C      -3.844585     -5.335977     11.080664
  C      -4.641286     -5.674192     12.171351
  C      -5.402829     -6.856309     12.174863
  C      -6.262841     -7.205733     13.325497
  C      -6.421328     -8.541746     13.731646
  C      -7.225871     -8.867665     14.821772
  C      -7.893024     -7.865494     15.530078
  C      -7.752024     -6.533506     15.133552
  C      -6.945275     -6.207575     14.043610
  C      -5.323516     -7.688239     11.046577
  C      -4.532224     -7.340875      9.953213
  H      -0.823322     -3.533837      2.811009
  H      -0.515374     -2.057324      1.869550
  H      -0.986403     -3.542321      1.032323
  H      -2.648497     -1.851204      2.972070
  H      -4.245810     -1.606229      1.041984
  H      -3.072640     -2.378375     -0.021583
  H      -1.467236     -0.545426      0.277650
  H      -2.398755      0.132584      1.617024
  H      -4.391805      1.475894      1.234871
  H      -5.777371      2.786800     -0.332227
  H      -4.133740      3.042857     -4.497340
  H      -5.537500      4.333117     -6.073530
  H      -7.927762      4.796276     -5.536039
  H      -8.899826      3.938484     -3.406252
  H      -7.504887      2.621980     -1.842779
  H      -3.751246      0.942352     -3.655145
  H      -2.353558     -0.351663     -2.086561
  H      -9.407350     -3.264101      3.318550
  H      -8.280109     -1.988448      2.795437
  H      -9.328440     -1.741901      4.217598
  H      -7.060979     -2.197331      5.007045
  H      -8.840845     -4.640260      5.452764
  H      -8.985253     -3.098155      6.278646
  H      -6.806994     -3.332523      7.346852
  H      -6.356936     -4.651280      6.276126
  H      -7.949676     -6.799403      6.375657
  H      -8.715385     -8.482040      8.002468
  H      -8.050159     -9.852176      9.652326
  H      -8.787017    -11.568954     11.273167
  H     -10.121746    -10.912196     13.275332
  H     -10.705372     -8.514788     13.631939
  H      -9.996238     -6.803262     11.997210
  H      -8.244026     -5.618380     11.184990
  H      -7.517616     -3.921007      9.546633
  H      -1.294606     -3.864566      5.527258
  H      -1.115970     -3.748958      7.295689
  H      -1.311977     -5.337404      6.532172
  H      -3.374883     -3.058718      6.547685
  H      -3.687502     -3.720262      8.673680
  H      -4.760426     -4.852035      7.878612
  H      -1.976407     -5.423737      9.036208
  H      -2.852490     -6.618782      8.078753
  H      -3.253267     -4.417017     11.113768
  H      -4.653431     -5.024897     13.048904
  H      -5.892119     -9.331377     13.195508
  H      -7.331442     -9.911724     15.121392
  H      -8.522775     -8.121319     16.383716
  H      -8.277489     -5.743474     15.673370
  H      -6.856011     -5.165566     13.729917
  H      -5.921221     -8.600436     11.010377
  H      -4.507001     -7.998038      9.079782
  N      -4.558968     -1.945698      4.652629
  N      -5.009394     -0.747616      3.888159
  H      -4.214716     -0.349434      3.361576
  H      -5.344856     -0.024228      4.540318
  H      -5.764808     -0.952315      3.207999
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208810304985
  N      -3.505840     -3.656934      2.444223
  C      -3.513816     -4.777788      1.501464
  C      -3.754697     -6.061826      2.280119
  N      -4.881874     -5.843442      3.213175
  C      -6.184877     -5.869834      2.513434
  C      -7.216904     -5.111776      3.324375
  N      -6.639839     -3.874918      3.854221
  Mo     -4.661101     -3.700088      4.050846
  N      -3.855518     -4.748375      5.488907
  C      -3.791665     -6.207787      5.389791
  C      -4.837445     -6.718297      4.406414
  H      -3.999703     -6.667688      6.369074
  H      -2.777633     -6.536681      5.094870
  H      -5.827512     -6.674676      4.879723
  H      -4.642773     -7.767869      4.123999
  H      -8.088316     -4.903929      2.681092
  H      -7.592061     -5.745943      4.149206
  H      -6.042420     -5.374018      1.543708
  H      -6.511620     -6.906612      2.319498
  H      -2.550906     -4.862506      0.975553
  H      -4.281290     -4.638823      0.717712
  H      -2.863662     -6.288824      2.881003
  H      -3.955078     -6.921352      1.616296
  C      -1.148051     -2.949986      1.928247
  C      -2.612307     -2.533658      2.098455
  C      -3.164211     -1.764475      0.886015
  C      -2.492632     -0.401317      0.648677
  C      -3.287629      0.448403     -0.307975
  C      -4.262827      1.338508      0.162666
  C      -5.052594      2.078703     -0.714424
  C      -4.895716      1.955503     -2.106001
  C      -5.733892      2.737809     -3.040962
  C      -5.207507      3.222630     -4.251210
  C      -5.999087      3.960036     -5.131070
  C      -7.334785      4.227675     -4.821129
  C      -7.871641      3.751942     -3.622289
  C      -7.079415      3.016079     -2.741849
  C      -3.911195      1.068820     -2.576530
  C      -3.123832      0.331351     -1.694682
  C      -8.707113     -2.481927      3.678379
  C      -7.622318     -3.046637      4.602584
  C      -8.245766     -3.779273      5.805952
  C      -7.196607     -4.228727      6.829949
  C      -7.682379     -5.234529      7.838909
  C      -8.010219     -6.538566      7.437382
  C      -8.438926     -7.491622      8.356090
  C      -8.552848     -7.180859      9.723101
  C      -8.985927     -8.201557     10.701262
  C      -8.653927     -9.556712     10.523456
  C      -9.065655    -10.522921     11.440916
  C      -9.818991    -10.154973     12.557775
  C     -10.150528     -8.812112     12.751047
  C      -9.737934     -7.846958     11.834719
  C      -8.223191     -5.875989     10.124852
  C      -7.797333     -4.923656      9.199456
  C      -1.611085     -4.299903      6.481966
  C      -3.127326     -4.137656      6.624487
  C      -3.680990     -4.592264      7.999106
  C      -2.974062     -5.746906      8.734932
  C      -3.774349     -6.156623      9.945479
  C      -3.841397     -5.331190     11.077373
  C      -4.643744     -5.665565     12.165115
  C      -5.408431     -6.845616     12.167112
  C      -6.276183     -7.190004     13.313481
  C      -6.443897     -8.524955     13.719375
  C      -7.256572     -8.846090     14.804895
  C      -7.922666     -7.840090     15.508740
  C      -7.772330     -6.509082     15.112522
  C      -6.957669     -6.187951     14.027048
  C      -5.325461     -7.680270     11.041094
  C      -4.528009     -7.337048      9.950901
  H      -0.812218     -3.537628      2.794167
  H      -0.510250     -2.058324      1.855216
  H      -0.983893     -3.541540      1.016275
  H      -2.638393     -1.856252      2.967645
  H      -4.245057     -1.608936      1.046361
  H      -3.077746     -2.379775     -0.024440
  H      -1.470652     -0.547357      0.268201
  H      -2.395108      0.129794      1.612864
  H      -4.388893      1.475372      1.241472
  H      -5.780929      2.788288     -0.317842
  H      -4.158418      3.041879     -4.492191
  H      -5.567729      4.335497     -6.060590
  H      -7.953895      4.804291     -5.510040
  H      -8.916363      3.948585     -3.375027
  H      -7.516033      2.628753     -1.819270
  H      -3.774583      0.942184     -3.651887
  H      -2.370048     -0.353561     -2.091129
  H      -9.391752     -3.263286      3.319412
  H      -8.262484     -1.987355      2.801714
  H      -9.312913     -1.743619      4.222839
  H      -7.045602     -2.203701      5.012897
  H      -8.832019     -4.642829      5.454533
  H      -8.971186     -3.101432      6.282977
  H      -6.792148     -3.344848      7.348752
  H      -6.349325     -4.665792      6.276923
  H      -7.932603     -6.812453      6.380864
  H      -8.706242     -8.490985      8.008042
  H      -8.045939     -9.853247      9.666600
  H      -8.789622    -11.567702     11.286613
  H     -10.140607    -10.909525     13.277368
  H     -10.733290     -8.512654     13.623424
  H     -10.017572     -6.803600     11.989075
  H      -8.262592     -5.615415     11.183789
  H      -7.526742     -3.922798      9.545081
  H      -1.274218     -3.883099      5.521914
  H      -1.095295     -3.761133      7.289860
  H      -1.297967     -5.351782      6.532767
  H      -3.350912     -3.064091      6.540573
  H      -3.664844     -3.717769      8.668729
  H      -4.744118     -4.846101      7.877453
  H      -1.964460     -5.428502      9.039386
  H      -2.842256     -6.621143      8.080663
  H      -3.248359     -4.413374     11.111316
  H      -4.658684     -5.014436     13.041264
  H      -5.915745     -9.317600     13.186677
  H      -7.369404     -9.889411     15.104361
  H      -8.558832     -8.092250     16.358705
  H      -8.296818     -5.716030     15.648851
  H      -6.861219     -5.146606     13.713305
  H      -5.925015     -8.591221     11.004176
  H      -4.499804     -7.996078      9.078967
  N      -4.545038     -1.951518      4.653170
  N      -4.997855     -0.752860      3.890964
  H      -4.204517     -0.353820      3.363096
  H      -5.331989     -0.030477      4.544923
  H      -5.754581     -0.957012      3.212123
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208814762988
  N      -3.482185     -3.666981      2.438680
  C      -3.492205     -4.788165      1.496314
  C      -3.731906     -6.071909      2.275820
  N      -4.856875     -5.853108      3.211289
  C      -6.161377     -5.878588      2.514643
  C      -7.191194     -5.119725      3.327730
  N      -6.611777     -3.883973      3.857482
  Mo     -4.632682     -3.709866      4.048849
  N      -3.823432     -4.758864      5.484471
  C      -3.761705     -6.218327      5.385228
  C      -4.810515     -6.727698      4.404546
  H      -3.967513     -6.678326      6.364936
  H      -2.748892     -6.548401      5.087443
  H      -5.799471     -6.682597      4.880013
  H      -4.617678     -7.777582      4.121974
  H      -8.063177     -4.910414      2.685673
  H      -7.566412     -5.753787      4.152672
  H      -6.021049     -5.383067      1.544448
  H      -6.489376     -6.915150      2.321544
  H      -2.530222     -4.873592      0.968873
  H      -4.261015     -4.649275      0.713816
  H      -2.839559     -6.299191      2.874665
  H      -3.934012     -6.931404      1.612446
  C      -1.130985     -2.951494      1.902241
  C      -2.594856     -2.540266      2.087590
  C      -3.160420     -1.769371      0.882481
  C      -2.493768     -0.404422      0.641676
  C      -3.299166      0.446066     -0.305469
  C      -4.266645      1.338692      0.176217
  C      -5.065327      2.080114     -0.691778
  C      -4.925698      1.955660     -2.085093
  C      -5.772795      2.739663     -3.010519
  C      -5.259851      3.221279     -4.227800
  C      -6.059660      3.960695     -5.098476
  C      -7.390378      4.233658     -4.772168
  C      -7.913942      3.761104     -3.566213
  C      -7.113465      3.023214     -2.694970
  C      -3.949106      1.066097     -2.566720
  C      -3.152710      0.327516     -1.694007
  C      -8.674091     -2.483632      3.682634
  C      -7.592676     -3.054808      4.606854
  C      -8.219963     -3.788886      5.807064
  C      -7.173087     -4.247624      6.829521
  C      -7.668487     -5.248053      7.839087
  C      -7.990662     -6.554895      7.442301
  C      -8.429951     -7.502162      8.362074
  C      -8.561019     -7.182438      9.725429
  C      -9.004205     -8.197596     10.704691
  C      -8.666865     -9.552990     10.539685
  C      -9.089963    -10.514856     11.456467
  C      -9.860020    -10.142228     12.560334
  C     -10.196161     -8.798829     12.741494
  C      -9.772608     -7.838076     11.825444
  C      -8.238346     -5.874366     10.122231
  C      -7.801338     -4.928039      9.195943
  C      -1.576571     -4.324474      6.479386
  C      -3.091619     -4.148854      6.618103
  C      -3.651400     -4.591557      7.994102
  C      -2.956972     -5.749903      8.736419
  C      -3.767770     -6.152659      9.942251
  C      -3.838151     -5.324668     11.072044
  C      -4.650541     -5.652239     12.154421
  C      -5.422650     -6.827362     12.152562
  C      -6.302548     -7.163929     13.292124
  C      -6.486453     -8.497328     13.696063
  C      -7.310738     -8.810810     14.775037
  C      -7.972618     -7.798670     15.473950
  C      -7.806202     -6.469104     15.079665
  C      -6.979949     -6.155594     14.000719
  C      -5.336026     -7.665004     11.028979
  C      -4.528102     -7.328800      9.944355
  H      -0.785740     -3.542992      2.761804
  H      -0.496417     -2.057627      1.828561
  H      -0.973437     -3.537486      0.985516
  H      -2.615334     -1.865228      2.958747
  H      -4.239936     -1.616529      1.053983
  H      -3.082024     -2.382452     -0.030200
  H      -1.475258     -0.548038      0.251093
  H      -2.387727      0.124886      1.605942
  H      -4.379212      1.476975      1.256360
  H      -5.786936      2.791714     -0.286594
  H      -4.214543      3.036477     -4.481787
  H      -5.638602      4.333624     -6.033723
  H      -8.015883      4.811888     -5.453906
  H      -8.954752      3.961844     -3.306080
  H      -7.540052      2.638505     -1.766631
  H      -3.825952      0.938081     -3.643535
  H      -2.405456     -0.359384     -2.099287
  H      -9.358265     -3.262228      3.316864
  H      -8.226176     -1.984799      2.809992
  H      -9.280760     -1.747547      4.229126
  H      -7.013595     -2.215176      5.020503
  H      -8.810554     -4.648556      5.453398
  H      -8.941460     -3.108690      6.286685
  H      -6.760415     -3.367277      7.347818
  H      -6.331176     -4.693063      6.275117
  H      -7.900131     -6.835996      6.388690
  H      -8.691383     -8.504372      8.017718
  H      -8.045996     -9.853217      9.693378
  H      -8.809779    -11.559929     11.312005
  H     -10.190598    -10.893538     13.279275
  H     -10.791545     -8.495445     13.603972
  H     -10.055941     -6.794313     11.970316
  H      -8.292038     -5.606046     11.178582
  H      -7.535836     -3.924644      9.538195
  H      -1.234414     -3.917826      5.516840
  H      -1.058188     -3.783545      7.284162
  H      -1.271860     -5.378371      6.539016
  H      -3.305897     -3.073855      6.528441
  H      -3.628164     -3.714176      8.659752
  H      -4.716538     -4.836089      7.871935
  H      -1.946959     -5.438172      9.046435
  H      -2.827276     -6.625963      8.084182
  H      -3.239819     -4.410410     11.108682
  H      -4.668142     -4.999503     13.029302
  H      -5.961845     -9.294898     13.167323
  H      -7.436193     -9.853046     15.073109
  H      -8.618072     -8.045163     16.318563
  H      -8.327092     -5.671101     15.612122
  H      -6.870841     -5.115144     13.688252
  H      -5.940655     -8.572468     10.989743
  H      -4.496532     -7.989731      9.073972
  N      -4.514861     -1.961768      4.652119
  N      -4.971365     -0.762413      3.892606
  H      -4.178859     -0.359404      3.366641
  H      -5.308569     -0.043226      4.548475
  H      -5.726681     -0.967407      3.212484
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208819085143
  N      -3.463430     -3.670429      2.438364
  C      -3.475835     -4.792357      1.497003
  C      -3.716468     -6.075166      2.277654
  N      -4.839501     -5.854244      3.214765
  C      -6.145120     -5.876850      2.520441
  C      -7.172182     -5.116021      3.335439
  N      -6.588726     -3.882852      3.866723
  Mo     -4.609188     -3.711612      4.052211
  N      -3.797590     -4.762454      5.485422
  C      -3.740565     -6.222100      5.386335
  C      -4.793045     -6.728598      4.408078
  H      -3.945621     -6.681642      6.366420
  H      -2.729406     -6.555279      5.086357
  H      -5.780864     -6.680310      4.885615
  H      -4.603871     -7.779169      4.125514
  H      -8.043741     -4.903180      2.693932
  H      -7.549037     -5.750107      4.159569
  H      -6.005614     -5.381587      1.550004
  H      -6.475649     -6.912706      2.327765
  H      -2.514280     -4.879758      0.969064
  H      -4.244998     -4.653083      0.714877
  H      -2.823525     -6.303627      2.875151
  H      -3.920877     -6.934601      1.614897
  C      -1.118698     -2.948977      1.881356
  C      -2.581658     -2.541282      2.080717
  C      -3.159682     -1.770559      0.881334
  C      -2.496458     -0.405171      0.633925
  C      -3.309753      0.443423     -0.308127
  C      -4.269125      1.341538      0.179429
  C      -5.074450      2.081600     -0.683682
  C      -4.950162      1.950048     -2.077780
  C      -5.803932      2.732771     -2.998125
  C      -5.302269      3.205345     -4.223630
  C      -6.108169      3.943833     -5.089454
  C      -7.433889      4.224962     -4.750003
  C      -7.946295      3.761376     -3.535808
  C      -7.139714      3.024365     -2.669452
  C      -3.981790      1.054661     -2.565331
  C      -3.178589      0.317661     -1.697598
  C      -8.644762     -2.472676      3.695647
  C      -7.566508     -3.052083      4.618447
  C      -8.197413     -3.787575      5.815648
  C      -7.152869     -4.255457      6.836568
  C      -7.656396     -5.254094      7.843875
  C      -7.975534     -6.561756      7.447630
  C      -8.423912     -7.506351      8.365862
  C      -8.568016     -7.182866      9.726990
  C      -9.021431     -8.195206     10.704432
  C      -8.681513     -9.550859     10.547259
  C      -9.116300    -10.510609     11.460726
  C      -9.900775    -10.135562     12.553586
  C     -10.238981     -8.791718     12.727364
  C      -9.803801     -7.833082     11.814500
  C      -8.249124     -5.873699     10.123121
  C      -7.802564     -4.930272      9.198530
  C      -1.547786     -4.341168      6.480275
  C      -3.061559     -4.154037      6.617191
  C      -3.625082     -4.587321      7.994572
  C      -2.941280     -5.750249      8.739989
  C      -3.760736     -6.150447      9.940722
  C      -3.835778     -5.322557     11.070270
  C      -4.656177     -5.647989     12.147269
  C      -5.432111     -6.820534     12.139881
  C      -6.321046     -7.154897     13.273203
  C      -6.516181     -8.488321     13.671865
  C      -7.348427     -8.799582     14.745312
  C      -8.007540     -7.785308     15.443680
  C      -7.830322     -6.455711     15.054470
  C      -6.995994     -6.144410     13.981098
  C      -5.340695     -7.658246     11.016639
  C      -4.524563     -7.324303      9.937554
  H      -0.764934     -3.543293      2.735468
  H      -0.486448     -2.053653      1.805914
  H      -0.968091     -3.530975      0.960914
  H      -2.596218     -1.867306      2.952773
  H      -4.237672     -1.618888      1.063261
  H      -3.089817     -2.383523     -0.032105
  H      -1.480902     -0.548417      0.235547
  H      -2.383226      0.125470      1.596636
  H      -4.369867      1.485635      1.259971
  H      -5.789102      2.797667     -0.274037
  H      -4.260752      3.014215     -4.488282
  H      -5.695756      4.309669     -6.031333
  H      -8.064139      4.802494     -5.427950
  H      -8.983210      3.968432     -3.265283
  H      -7.557911      2.646734     -1.734420
  H      -3.870475      0.920840     -3.642730
  H      -2.437995     -0.373644     -2.107602
  H      -9.330173     -3.247310      3.323853
  H      -8.193959     -1.970185      2.826546
  H      -9.250539     -1.738029      4.245050
  H      -6.983820     -2.216608      5.035488
  H      -8.792140     -4.643312      5.459481
  H      -8.915296     -3.105449      6.297937
  H      -6.734552     -3.379109      7.357042
  H      -6.314508     -4.705861      6.280939
  H      -7.875658     -6.846055      6.395689
  H      -8.682244     -8.509497      8.021893
  H      -8.049728     -9.852940      9.709721
  H      -8.834130    -11.555969     11.322362
  H     -10.240658    -10.885384     13.269736
  H     -10.845381     -8.486269     13.581426
  H     -10.088923     -6.788974     11.953458
  H      -8.313552     -5.601858     11.177963
  H      -7.540070     -3.925993      9.540542
  H      -1.201845     -3.942232      5.515848
  H      -1.026393     -3.799398      7.282542
  H      -1.250215     -5.396761      6.545913
  H      -3.267731     -3.077801      6.523500
  H      -3.593847     -3.708225      8.657640
  H      -4.692298     -4.822645      7.873086
  H      -1.931134     -5.444556      9.055599
  H      -2.812820     -6.626224      8.087429
  H      -3.234812     -4.410221     11.111035
  H      -4.677286     -4.995632     13.022330
  H      -5.993651     -9.287771     13.143990
  H      -7.482448     -9.841849     15.039404
  H      -8.659407     -8.030336     16.283785
  H      -8.348883     -5.655863     15.586413
  H      -6.878358     -5.103742     13.672537
  H      -5.947733     -8.563866     10.973505
  H      -4.488814     -7.984959      9.067129
  N      -4.487073     -1.964572      4.657728
  N      -4.946323     -0.762472      3.903794
  H      -4.157283     -0.361435      3.371164
  H      -5.274977     -0.043335      4.563992
  H      -5.708355     -0.964153      3.230253
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208822821971
  N      -3.437342     -3.679097      2.434677
  C      -3.448966     -4.801614      1.494077
  C      -3.690712     -6.083823      2.275292
  N      -4.813857     -5.862104      3.211914
  C      -6.119227     -5.884104      2.517486
  C      -7.145912     -5.122225      3.332086
  N      -6.561422     -3.889928      3.864165
  Mo     -4.581975     -3.719340      4.049444
  N      -3.770486     -4.770540      5.482684
  C      -3.714842     -6.230192      5.383385
  C      -4.768234     -6.735882      4.405694
  H      -3.919445     -6.690087      6.363421
  H      -2.704181     -6.564213      5.082622
  H      -5.756011     -6.685993      4.883235
  H      -4.580409     -7.786902      4.123830
  H      -8.016705     -4.908118      2.689929
  H      -7.524117     -5.755927      4.155855
  H      -5.979554     -5.389563      1.546705
  H      -6.450445     -6.919866      2.325427
  H      -2.486579     -4.889767      0.967772
  H      -4.217057     -4.662597      0.710802
  H      -2.797999     -6.312590      2.873004
  H      -3.895230     -6.943357      1.612683
  C      -1.099866     -2.948037      1.858775
  C      -2.562376     -2.546020      2.072363
  C      -3.153495     -1.774292      0.879958
  C      -2.496809     -0.406243      0.630084
  C      -3.320116      0.441791     -0.303631
  C      -4.269649      1.345136      0.193341
  C      -5.083906      2.084927     -0.661669
  C      -4.978943      1.947819     -2.056800
  C      -5.841993      2.730359     -2.968557
  C      -5.355247      3.196144     -4.202634
  C      -6.169862      3.934669     -5.060225
  C      -7.489651      4.222673     -4.703833
  C      -7.987284      3.765858     -3.480972
  C      -7.171962      3.028793     -2.622876
  C      -4.020315      1.047095     -2.553882
  C      -3.208145      0.310438     -1.694346
  C      -8.614179     -2.475201      3.691454
  C      -7.539297     -3.058787      4.615550
  C      -8.174347     -3.795305      5.809754
  C      -7.132953     -4.269202      6.831206
  C      -7.645091     -5.262451      7.839419
  C      -7.963478     -6.571331      7.447082
  C      -8.422101     -7.510119      8.366256
  C      -8.578193     -7.179091      9.724243
  C      -9.043804     -8.185070     10.702562
  C      -8.704890     -9.542275     10.556921
  C      -9.152753    -10.496107     11.470234
  C      -9.949692    -10.113487     12.551432
  C     -10.286708     -8.767951     12.713968
  C      -9.838331     -7.815204     11.801328
  C      -8.260040     -5.868538     10.116437
  C      -7.802748     -4.931127      9.191065
  C      -1.521063     -4.358304      6.482721
  C      -3.034200     -4.162789      6.614503
  C      -3.604111     -4.588413      7.991627
  C      -2.928736     -5.752738      8.742769
  C      -3.755862     -6.148234      9.939638
  C      -3.831926     -5.319751     11.068626
  C      -4.659411     -5.640574     12.141616
  C      -5.441618     -6.808866     12.130597
  C      -6.338135     -7.138514     13.259409
  C      -6.544948     -8.471096     13.655089
  C      -7.383814     -8.777781     14.724632
  C      -8.038300     -7.759835     15.421952
  C      -7.849922     -6.431029     15.035453
  C      -7.008843     -6.124303     13.966007
  C      -5.349244     -7.647238     11.007823
  C      -4.526041     -7.317915      9.932818
  H      -0.737192     -3.546334      2.706324
  H      -0.471086     -2.050273      1.783618
  H      -0.955225     -3.523975      0.933577
  H      -2.571921     -1.874296      2.946165
  H      -4.230390     -1.626812      1.071772
  H      -3.089817     -2.384904     -0.035485
  H      -1.483844     -0.545466      0.223685
  H      -2.377641      0.122841      1.592954
  H      -4.355099      1.493906      1.274570
  H      -5.790208      2.805132     -0.244839
  H      -4.318259      2.999756     -4.480881
  H      -5.768874      4.295156     -6.009074
  H      -8.126705      4.800221     -5.375374
  H      -9.019522      3.978276     -3.197050
  H      -7.579008      2.656630     -1.680756
  H      -3.923809      0.909010     -3.632178
  H      -2.475523     -0.384859     -2.111865
  H      -9.298653     -3.248034      3.314244
  H      -8.160272     -1.969891      2.825547
  H      -9.221259     -1.742094      4.241453
  H      -6.955766     -2.225520      5.035803
  H      -8.771333     -4.648463      5.451195
  H      -8.890450     -3.111802      6.292733
  H      -6.708917     -3.395061      7.350728
  H      -6.297838     -4.726240      6.276200
  H      -7.854849     -6.861601      6.397618
  H      -8.679492     -8.514581      8.025502
  H      -8.063901     -9.850282      9.728579
  H      -8.871287    -11.542814     11.341018
  H     -10.300061    -10.858868     13.267170
  H     -10.902784     -8.456582     13.558945
  H     -10.122736     -6.769733     11.931141
  H      -8.333325     -5.590775     11.169159
  H      -7.541018     -3.925607      9.530009
  H      -1.170402     -3.966454      5.517071
  H      -0.999455     -3.814491      7.283462
  H      -1.228572     -5.414881      6.555052
  H      -3.234117     -3.085740      6.516752
  H      -3.570401     -3.707402      8.652054
  H      -4.672081     -4.818623      7.867422
  H      -1.919127     -5.450306      9.063188
  H      -2.800055     -6.630106      8.092108
  H      -3.226147     -4.410737     11.112102
  H      -4.681159     -4.988074     13.016533
  H      -6.026045     -9.273693     13.128480
  H      -7.526831     -9.819476     15.016431
  H      -8.695447     -8.001608     16.258880
  H      -8.364809     -5.628113     15.566313
  H      -6.882519     -5.084058     13.659524
  H      -5.960851     -8.549604     10.961909
  H      -4.489314     -7.978737      9.062570
  N      -4.459634     -1.972965      4.656233
  N      -4.921972     -0.770076      3.904496
  H      -4.132847     -0.363484      3.376339
  H      -5.256987     -0.054934      4.565794
  H      -5.680539     -0.973629      3.227630
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208826733707
  N      -3.415515     -3.681309      2.436185
  C      -3.427892     -4.804447      1.496485
  C      -3.672702     -6.085713      2.278113
  N      -4.795569     -5.861550      3.214358
  C      -6.100880     -5.880234      2.519836
  C      -7.125800     -5.116568      3.335186
  N      -6.538258     -3.886505      3.869049
  Mo     -4.558498     -3.719656      4.052498
  N      -3.748579     -4.773237      5.485088
  C      -3.696940     -6.233017      5.385394
  C      -4.751992     -6.735769      4.407926
  H      -3.902444     -6.692800      6.365332
  H      -2.687228     -6.569662      5.084362
  H      -5.739515     -6.683481      4.885770
  H      -4.567114     -7.787269      4.125879
  H      -7.995911     -4.899382      2.693132
  H      -7.505314     -5.750261      4.158271
  H      -5.960091     -5.385579      1.549280
  H      -6.434400     -6.915184      2.327394
  H      -2.464764     -4.894722      0.971874
  H      -4.194569     -4.664762      0.711885
  H      -2.780689     -6.316256      2.876164
  H      -3.878681     -6.944978      1.615625
  C      -1.085121     -2.942561      1.841062
  C      -2.546866     -2.545183      2.067793
  C      -3.150099     -1.774295      0.880890
  C      -2.498988     -0.404677      0.625608
  C      -3.330339      0.440057     -0.303947
  C      -4.271078      1.349925      0.197628
  C      -5.092430      2.086868     -0.653183
  C      -5.003838      1.940034     -2.048400
  C      -5.874379      2.719463     -2.955684
  C      -5.400184      3.174496     -4.198620
  C      -6.221728      3.910188     -5.052028
  C      -7.536146      4.206062     -4.682528
  C      -8.021357      3.759921     -3.450786
  C      -7.199091      3.025659     -2.596909
  C      -4.053856      1.032700     -2.550211
  C      -3.234530      0.299066     -1.695009
  C      -8.586203     -2.464669      3.698695
  C      -7.514071     -3.054331      4.622113
  C      -8.152829     -3.792180      5.813500
  C      -7.114534     -4.272381      6.835229
  C      -7.633467     -5.264770      7.840818
  C      -7.953444     -6.572563      7.446386
  C      -8.421357     -7.509706      8.362609
  C      -8.585850     -7.177775      9.719389
  C      -9.064361     -8.180923     10.694521
  C      -8.730056     -9.539833     10.553841
  C      -9.190761    -10.490335     11.464255
  C      -9.996406    -10.102625     12.537147
  C     -10.329219     -8.755418     12.694521
  C      -9.867773     -7.805950     11.785019
  C      -8.265037     -5.868500     10.113854
  C      -7.798322     -4.932833      9.191470
  C      -1.498393     -4.370056      6.487236
  C      -3.010753     -4.167795      6.616985
  C      -3.584197     -4.589544      7.993722
  C      -2.916728     -5.757992      8.745541
  C      -3.749529     -6.150955      9.939175
  C      -3.824454     -5.324409     11.069620
  C      -4.657687     -5.642373     12.139009
  C      -5.446906     -6.805922     12.123107
  C      -6.349421     -7.132335     13.247994
  C      -6.566825     -8.464567     13.639407
  C      -7.411426     -8.768452     14.705149
  C      -8.061503     -7.748034     15.403021
  C      -7.862869     -6.419499     15.020651
  C      -7.015914     -6.115637     13.955009
  C      -5.355693     -7.642375     10.998730
  C      -4.526945     -7.315822      9.927273
  H      -0.714127     -3.543474      2.683116
  H      -0.459262     -2.042847      1.764944
  H      -0.946300     -3.514024      0.912218
  H      -2.551062     -1.874479      2.942384
  H      -4.225776     -1.629825      1.081791
  H      -3.092723     -2.384493     -0.035218
  H      -1.488039     -0.541391      0.213253
  H      -2.375298      0.125829      1.587140
  H      -4.343705      1.506422      1.278672
  H      -5.791336      2.812412     -0.233139
  H      -4.367316      2.971987     -4.487608
  H      -5.830310      4.262249     -6.008009
  H      -8.178654      4.781361     -5.350792
  H      -9.049393      3.978470     -3.156468
  H      -7.596758      2.661939     -1.647508
  H      -3.969754      0.887248     -3.628579
  H      -2.508857     -0.401350     -2.116115
  H      -9.272407     -3.234283      3.318053
  H      -8.130044     -1.957930      2.834807
  H      -9.191933     -1.731677      4.250334
  H      -6.928358     -2.224187      5.045539
  H      -8.752013     -4.642478      5.451785
  H      -8.867535     -3.108038      6.297617
  H      -6.687640     -3.400941      7.356979
  H      -6.280345     -4.731683      6.280784
  H      -7.839067     -6.863231      6.397619
  H      -8.680559     -8.513139      8.020194
  H      -8.082825     -9.851674      9.731825
  H      -8.912698    -11.538477     11.339271
  H     -10.356938    -10.845465     13.250471
  H     -10.952326     -8.440253     13.532926
  H     -10.149005     -6.759084     11.910293
  H      -8.343981     -5.590619     11.166142
  H      -7.535524     -3.928106      9.531922
  H      -1.144723     -3.981366      5.521388
  H      -0.975542     -3.827008      7.287695
  H      -1.210058     -5.427632      6.561645
  H      -3.205721     -3.089964      6.518023
  H      -3.545344     -3.708567      8.653931
  H      -4.653498     -4.812981      7.868371
  H      -1.906762     -5.460649      9.069600
  H      -2.789991     -6.635194      8.094270
  H      -3.213406     -4.419128     11.116974
  H      -4.678342     -4.991449     13.015113
  H      -6.051493     -9.269465     13.112812
  H      -7.562677     -9.809981     14.993373
  H      -8.723181     -7.987669     16.236978
  H      -8.374275     -5.614497     15.551714
  H      -6.881973     -5.075415     13.651677
  H      -5.972678     -8.540815     10.948312
  H      -4.491451     -7.974812      9.055588
  N      -4.432074     -1.974771      4.662224
  N      -4.896277     -0.768707      3.916317
  H      -4.109406     -0.361918      3.384963
  H      -5.226404     -0.054800      4.581392
  H      -5.659030     -0.969279      3.243271
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208830307343
  N      -3.402352     -3.685237      2.436265
  C      -3.412818     -4.808925      1.497294
  C      -3.660258     -6.089595      2.278987
  N      -4.784843     -5.864412      3.212912
  C      -6.088810     -5.882287      2.515774
  C      -7.114695     -5.118150      3.329426
  N      -6.527533     -3.888211      3.864060
  Mo     -4.547929     -3.722593      4.050991
  N      -3.741816     -4.776457      5.485565
  C      -3.690535     -6.236281      5.385948
  C      -4.743958     -6.738731      4.406568
  H      -3.897928     -6.695951      6.365531
  H      -2.680372     -6.573284      5.086859
  H      -5.732372     -6.686311      4.882603
  H      -4.558965     -7.790283      4.124809
  H      -7.983888     -4.900726      2.686243
  H      -7.495147     -5.751636      4.152208
  H      -5.945702     -5.387598      1.545575
  H      -6.422544     -6.917038      2.322672
  H      -2.448178     -4.900055      0.975599
  H      -4.177201     -4.669446      0.710380
  H      -2.769681     -6.320631      2.878983
  H      -3.865444     -6.948966      1.616405
  C      -1.075869     -2.940794      1.832410
  C      -2.537486     -2.546818      2.065827
  C      -3.146937     -1.775653      0.882304
  C      -2.499531     -0.404532      0.626035
  C      -3.335169      0.439112     -0.300648
  C      -4.269904      1.353363      0.204063
  C      -5.094886      2.089713     -0.643833
  C      -5.016129      1.937732     -2.039046
  C      -5.890384      2.716616     -2.943224
  C      -5.423211      3.165644     -4.190985
  C      -6.248119      3.900936     -5.041493
  C      -7.559036      4.202402     -4.664205
  C      -8.037293      3.762250     -3.427606
  C      -7.211648      3.028379     -2.576646
  C      -4.072110      1.025917     -2.544075
  C      -3.249143      0.292971     -1.691869
  C      -8.575030     -2.466199      3.689952
  C      -7.504391     -3.055631      4.615273
  C      -8.145262     -3.793057      5.805764
  C      -7.108870     -4.272734      6.829535
  C      -7.630491     -5.263264      7.835520
  C      -7.950362     -6.571313      7.441810
  C      -8.421855     -7.506794      8.357883
  C      -8.590267     -7.172671      9.713628
  C      -9.073628     -8.173391     10.688957
  C      -8.740694     -9.533094     10.552682
  C      -9.205530    -10.480625     11.464141
  C     -10.014199    -10.089089     12.533354
  C     -10.346292     -8.741131     12.685952
  C      -9.880593     -7.794595     11.775563
  C      -8.268765     -5.863341     10.107489
  C      -7.798467     -4.929328      9.185242
  C      -1.493060     -4.373465      6.490888
  C      -3.005570     -4.171383      6.618677
  C      -3.580814     -4.593497      7.994564
  C      -2.914065     -5.761548      8.747557
  C      -3.748160     -6.153175      9.940723
  C      -3.820902     -5.327654     11.072042
  C      -4.655521     -5.644167     12.140791
  C      -5.448406     -6.805228     12.123513
  C      -6.352138     -7.129920     13.247773
  C      -6.573638     -8.461889     13.637899
  C      -7.419947     -8.764424     14.702661
  C      -8.067524     -7.742798     15.401154
  C      -7.864625     -6.414463     15.020212
  C      -7.016139     -6.112022     13.955367
  C      -5.359401     -7.640627     10.998193
  C      -4.529317     -7.315557      9.927361
  H      -0.700546     -3.543725      2.671092
  H      -0.452013     -2.039621      1.757106
  H      -0.939297     -3.508763      0.901097
  H      -2.539395     -1.877340      2.941348
  H      -4.222152     -1.633670      1.087497
  H      -3.091857     -2.384686     -0.034711
  H      -1.489304     -0.538728      0.211007
  H      -2.374320      0.125699      1.587526
  H      -4.334587      1.513963      1.284992
  H      -5.788780      2.818825     -0.221662
  H      -4.393002      2.958789     -4.486324
  H      -5.862006      4.248263     -6.001354
  H      -8.204218      4.777371     -5.330173
  H      -9.062598      3.985185     -3.127111
  H      -7.604098      2.669470     -1.623243
  H      -3.995547      0.876638     -3.622479
  H      -2.528163     -0.410855     -2.115357
  H      -9.261306     -3.235749      3.309299
  H      -8.117640     -1.960635      2.826037
  H      -9.181024     -1.732345      4.240161
  H      -6.919413     -2.225422      5.039563
  H      -8.743691     -4.643460      5.443003
  H      -8.861077     -3.109041      6.288421
  H      -6.682237     -3.400754      7.350688
  H      -6.273731     -4.732787      6.277116
  H      -7.832670     -6.863361      6.393803
  H      -8.681037     -8.510445      8.016070
  H      -8.091353     -9.847755      9.733408
  H      -8.928365    -11.529442     11.342861
  H     -10.377920    -10.829575     13.247509
  H     -10.972332     -8.423239     13.521149
  H     -10.161209     -6.747087     11.896724
  H      -8.349893     -5.584501     11.159349
  H      -7.535467     -3.924452      9.525085
  H      -1.138095     -3.984470      5.525624
  H      -0.971314     -3.830585      7.292188
  H      -1.204548     -5.430992      6.565332
  H      -3.200497     -3.093546      6.519792
  H      -3.542903     -3.712533      8.654860
  H      -4.649900     -4.816949      7.867438
  H      -1.904450     -5.463943      9.072445
  H      -2.786740     -6.639340      8.097218
  H      -3.206971     -4.424385     11.120628
  H      -4.674303     -4.994035     13.017535
  H      -6.060426     -9.267896     13.110897
  H      -7.574542     -9.805833     14.989572
  H      -8.730469     -7.981260     16.234430
  H      -8.374038     -5.608476     15.551702
  H      -6.879113     -5.071856     13.653189
  H      -5.978840     -8.537312     10.946293
  H      -4.495762     -7.973807      9.055045
  N      -4.421388     -1.978244      4.661626
  N      -4.886346     -0.771266      3.917460
  H      -4.099063     -0.361576      3.388996
  H      -5.219567     -0.059424      4.583228
  H      -5.647206     -0.971877      3.242250
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208830438544
  N      -3.373342     -3.696243      2.432596
  C      -3.384965     -4.820605      1.494633
  C      -3.633922     -6.100453      2.277067
  N      -4.757674     -5.873589      3.211625
  C      -6.062195     -5.889134      2.515205
  C      -7.086249     -5.124430      3.330508
  N      -6.497359     -3.894994      3.864460
  Mo     -4.517202     -3.732418      4.049142
  N      -3.712460     -4.787621      5.483403
  C      -3.663235     -6.247613      5.384092
  C      -4.717147     -6.748848      4.404632
  H      -3.871225     -6.706690      6.363826
  H      -2.653463     -6.585940      5.085278
  H      -5.705443     -6.696600      4.880846
  H      -4.532803     -7.800228      4.121862
  H      -7.956616     -4.906437      2.689137
  H      -7.465179     -5.757788      4.154117
  H      -5.918791     -5.393610      1.545472
  H      -6.397420     -6.923260      2.321384
  H      -2.420182     -4.913480      0.973457
  H      -4.148870     -4.681217      0.707142
  H      -2.743494     -6.332700      2.876832
  H      -3.840670     -6.959742      1.614885
  C      -1.056395     -2.941952      1.803497
  C      -2.516434     -2.553872      2.055632
  C      -3.142033     -1.781189      0.881569
  C      -2.501080     -0.408038      0.620579
  C      -3.348459      0.434987     -0.295955
  C      -4.272288      1.354200      0.219616
  C      -5.107188      2.090883     -0.618354
  C      -5.049876      1.934068     -2.014027
  C      -5.934091      2.713770     -2.907788
  C      -5.483743      3.155636     -4.164257
  C      -6.317617      3.892151     -5.004916
  C      -7.620977      4.202089     -4.608851
  C      -8.082574      3.769075     -3.363433
  C      -7.247954      3.033941     -2.522366
  C      -4.116990      1.016864     -2.530031
  C      -3.283972      0.283811     -1.687842
  C      -8.540185     -2.466768      3.689276
  C      -7.472982     -3.061064      4.615504
  C      -8.118333     -3.799031      5.803217
  C      -7.085109     -4.286171      6.826728
  C      -7.615528     -5.271983      7.832631
  C      -7.930323     -6.582041      7.441307
  C      -8.413075     -7.513137      8.355943
  C      -8.598526     -7.172123      9.707692
  C      -9.093925     -8.167929     10.682075
  C      -8.758584     -9.528138     10.557660
  C      -9.235067    -10.470860     11.468120
  C     -10.058060    -10.073912     12.524259
  C     -10.393067     -8.725328     12.664931
  C      -9.915876     -7.783591     11.755491
  C      -8.281904     -5.860873     10.099199
  C      -7.800085     -4.931271      9.178372
  C      -1.463155     -4.394077      6.491852
  C      -2.974665     -4.183542      6.616139
  C      -3.554527     -4.598611      7.992236
  C      -2.897636     -5.769137      8.750095
  C      -3.740670     -6.153043      9.939539
  C      -3.814233     -5.325418     11.069235
  C      -4.658629     -5.633592     12.132710
  C      -5.461035     -6.788056     12.111790
  C      -6.375836     -7.102696     13.229773
  C      -6.612403     -8.431999     13.620247
  C      -7.469621     -8.725312     14.678837
  C      -8.113295     -7.696771     15.370833
  C      -7.895341     -6.370937     14.989483
  C      -7.036100     -6.077771     13.930661
  C      -5.370731     -7.626055     10.988551
  C      -4.530759     -7.309391      9.922899
  H      -0.669855     -3.549239      2.633904
  H      -0.436134     -2.038363      1.727602
  H      -0.928173     -3.503019      0.866819
  H      -2.510428     -1.887301      2.933330
  H      -4.215126     -1.642537      1.099788
  H      -3.096457     -2.387978     -0.037448
  H      -1.494916     -0.538961      0.194675
  H      -2.366779      0.121281      1.581339
  H      -4.320011      1.518843      1.300802
  H      -5.791834      2.824126     -0.188325
  H      -4.459309      2.942281     -4.474679
  H      -5.944289      4.233801     -5.971848
  H      -8.273216      4.778053     -5.267034
  H      -9.101969      3.998606     -3.048149
  H      -7.627792      2.680855     -1.561701
  H      -4.057091      0.863679     -3.608934
  H      -2.571851     -0.423964     -2.119668
  H      -9.228061     -3.233601      3.305991
  H      -8.079813     -1.961004      2.827055
  H      -9.145265     -1.732268      4.239671
  H      -6.886607     -2.233314      5.042616
  H      -8.719951     -4.645914      5.437383
  H      -8.831840     -3.113652      6.287351
  H      -6.652625     -3.416817      7.347616
  H      -6.253089     -4.751781      6.274388
  H      -7.799114     -6.878716      6.396202
  H      -8.667512     -8.518595      8.015797
  H      -8.098521     -9.846785      9.748550
  H      -8.955810    -11.520177     11.356279
  H     -10.430806    -10.810542     13.237745
  H     -11.030876     -8.403416     13.489645
  H     -10.198904     -6.735609     11.866667
  H      -8.375914     -5.577443     11.148744
  H      -7.541128     -3.924815      9.516655
  H      -1.103821     -4.010246      5.526118
  H      -0.940157     -3.851399      7.292479
  H      -1.180344     -5.452857      6.570523
  H      -3.163963     -3.105006      6.514184
  H      -3.511142     -3.716194      8.650276
  H      -4.624909     -4.814545      7.863655
  H      -1.887967     -5.476629      9.079441
  H      -2.772261     -6.649231      8.102544
  H      -3.193555     -4.426921     11.120728
  H      -4.678064     -4.981787     13.008208
  H      -6.102725     -9.243535     13.098306
  H      -7.636026     -9.764874     14.965785
  H      -8.784837     -7.927782     16.199297
  H      -8.401523     -5.559577     15.515882
  H      -6.887435     -5.039303     13.628133
  H      -5.996579     -8.518153     10.933441
  H      -4.496607     -7.969528      9.052024
  N      -4.387372     -1.989001      4.661157
  N      -4.855599     -0.780207      3.922211
  H      -4.068691     -0.364898      3.397676
  H      -5.192614     -0.072839      4.590876
  H      -5.614379     -0.979841      3.244294
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208832758884
  N      -3.382669     -3.692463      2.435723
  C      -3.392553     -4.817320      1.498295
  C      -3.643051     -6.096759      2.280903
  N      -4.768650     -5.869349      3.213216
  C      -6.071710     -5.884786      2.513852
  C      -7.097581     -5.120190      3.326880
  N      -6.509900     -3.890555      3.861893
  Mo     -4.529895     -3.728067      4.049945
  N      -3.728124     -4.782623      5.486280
  C      -3.678645     -6.242663      5.387976
  C      -4.730480     -6.744312      4.406479
  H      -3.889006     -6.700872      6.367623
  H      -2.668209     -6.581272      5.091730
  H      -5.719664     -6.692203      4.880823
  H      -4.545364     -7.795685      4.124212
  H      -7.966706     -4.902366      2.683812
  H      -7.478051     -5.753760      4.149645
  H      -5.925814     -5.388953      1.544661
  H      -6.406518     -6.918837      2.318954
  H      -2.426815     -4.910491      0.978949
  H      -4.154939     -4.678285      0.709296
  H      -2.753812     -6.328731      2.882537
  H      -3.848607     -6.956402      1.618808
  C      -1.063034     -2.940094      1.814536
  C      -2.523880     -2.550933      2.060502
  C      -3.144344     -1.779319      0.883038
  C      -2.501561     -0.406791      0.623217
  C      -3.344428      0.435707     -0.297989
  C      -4.269812      1.356141      0.212549
  C      -5.100403      2.092562     -0.629928
  C      -5.036879      1.934286     -2.025158
  C      -5.916413      2.713773     -2.923720
  C      -5.459694      3.154488     -4.178307
  C      -6.289075      3.890713     -5.023646
  C      -7.594234      4.201467     -4.634236
  C      -8.062139      3.769616     -3.390756
  C      -7.231998      3.034818     -2.544975
  C      -4.102500      1.015785     -2.536087
  C      -3.273903      0.282904     -1.689397
  C      -8.555013     -2.465667      3.684459
  C      -7.486709     -3.056785      4.611449
  C      -8.131012     -3.793573      5.800577
  C      -7.097590     -4.275141      6.826360
  C      -7.623888     -5.263652      7.831889
  C      -7.943592     -6.571897      7.438130
  C      -8.420696     -7.505772      8.352931
  C      -8.594779     -7.169738      9.707419
  C      -9.083746     -8.168427     10.682075
  C      -8.751164     -9.528548     10.550063
  C      -9.220793    -10.473820     11.461444
  C     -10.033854    -10.079480     12.526193
  C     -10.366177     -8.731032     12.674343
  C      -9.895995     -7.786782     11.763846
  C      -8.273071     -5.860489     10.101384
  C      -7.797509     -4.927916      9.180303
  C      -1.480420     -4.381074      6.494427
  C      -2.992846     -4.177882      6.620352
  C      -3.570027     -4.599546      7.995611
  C      -2.905879     -5.767884      8.750344
  C      -3.743570     -6.156173      9.942226
  C      -3.815221     -5.330537     11.073519
  C      -4.654926     -5.642608     12.139573
  C      -5.454224     -6.799254     12.119741
  C      -6.364116     -7.118021     13.240574
  C      -6.594494     -8.448435     13.630870
  C      -7.447597     -8.745661     14.691753
  C      -8.093250     -7.719931     15.386081
  C      -7.881115     -6.393023     15.005115
  C      -7.025954     -6.095937     13.944113
  C      -5.365684     -7.635321     10.994974
  C      -4.530516     -7.314657      9.926678
  H      -0.679847     -3.545895      2.647589
  H      -0.442140     -2.036892      1.739241
  H      -0.931472     -3.503013      0.879440
  H      -2.520750     -1.883293      2.937433
  H      -4.218238     -1.639782      1.096579
  H      -3.095285     -2.387130     -0.035142
  H      -1.493610     -0.538695      0.201849
  H      -2.371215      0.123553      1.583941
  H      -4.322293      1.521736      1.293357
  H      -5.786553      2.826725     -0.203892
  H      -4.433818      2.940464     -4.483434
  H      -5.910805      4.231469     -5.988972
  H      -8.242999      4.777205     -5.296041
  H      -9.082984      3.999822     -3.080693
  H      -7.616714      2.682597     -1.585928
  H      -4.038033      0.861354     -3.614549
  H      -2.560435     -0.425965     -2.117187
  H      -9.243431     -3.233818      3.304783
  H      -8.095723     -1.962675      2.820072
  H      -9.159403     -1.729415      4.233255
  H      -6.901564     -2.227346      5.037017
  H      -8.729882     -4.642850      5.435848
  H      -8.847128     -3.109082      6.282135
  H      -6.670064     -3.403565      7.347633
  H      -6.262054     -4.736769      6.275865
  H      -7.821184     -6.864628      6.390890
  H      -8.679371     -8.509519      8.010873
  H      -8.098536     -9.845168      9.734140
  H      -8.943785    -11.523074     11.343569
  H     -10.400910    -10.817992     13.240675
  H     -10.996142     -8.411258     13.505869
  H     -10.176911     -6.738865     11.880881
  H      -8.358470     -5.581108     11.152739
  H      -7.534456     -3.923164      9.520468
  H      -1.123563     -3.991634      5.530037
  H      -0.959166     -3.839525      7.296953
  H      -1.193037     -5.438968      6.568408
  H      -3.187361     -3.100006      6.521336
  H      -3.531430     -3.718509      8.655787
  H      -4.639282     -4.821287      7.867055
  H      -1.896541     -5.471181      9.076855
  H      -2.778689     -6.646897      8.101646
  H      -3.196824     -4.430413     11.124155
  H      -4.673128     -4.992127     13.016097
  H      -6.083167     -9.257630     13.106887
  H      -7.609124     -9.786009     14.978647
  H      -8.761692     -7.953836     16.216240
  H      -8.388820     -5.583937     15.533554
  H      -6.881852     -5.056733     13.641882
  H      -5.989182     -8.529098     10.940702
  H      -4.498110     -7.973322      9.054626
  N      -4.400683     -1.984404      4.661339
  N      -4.867613     -0.775490      3.922185
  H      -4.081003     -0.362778      3.395119
  H      -5.200931     -0.066423      4.590920
  H      -5.628588     -0.973754      3.246347
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208833710367
  N      -3.380140     -3.693957      2.435508
  C      -3.389783     -4.819394      1.498771
  C      -3.640961     -6.098293      2.282043
  N      -4.766975     -5.870138      3.213697
  C      -6.069626     -5.885255      2.513629
  C      -7.095748     -5.120103      3.325793
  N      -6.507937     -3.890601      3.861012
  Mo     -4.527949     -3.728596      4.049385
  N      -3.726886     -4.782720      5.486445
  C      -3.678122     -6.242837      5.389089
  C      -4.729741     -6.744529      4.407360
  H      -3.889219     -6.700298      6.368924
  H      -2.667741     -6.582209      5.093514
  H      -5.719148     -6.691762      4.881204
  H      -4.544830     -7.796097      4.125674
  H      -7.964289     -4.902021      2.682004
  H      -7.477314     -5.753397      4.148271
  H      -5.922974     -5.389632      1.544447
  H      -6.404720     -6.919204      2.318662
  H      -2.423783     -4.913165      0.980020
  H      -4.151696     -4.680627      0.709268
  H      -2.752042     -6.330061      2.884225
  H      -3.846367     -6.958289      1.620352
  C      -1.061201     -2.940903      1.812433
  C      -2.521978     -2.552204      2.059578
  C      -3.143601     -1.780840      0.882542
  C      -2.501093     -0.408311      0.622016
  C      -3.344879      0.434379     -0.298150
  C      -4.268232      1.356297      0.213386
  C      -5.099586      2.093003     -0.628094
  C      -5.038940      1.933535     -2.023323
  C      -5.919213      2.713338     -2.920865
  C      -5.464306      3.152432     -4.176682
  C      -6.294349      3.888992     -5.021076
  C      -7.598381      4.201721     -4.629468
  C      -8.064487      3.771484     -3.384753
  C      -7.233684      3.036341     -2.539921
  C      -4.106627      1.013484     -2.535257
  C      -3.277247      0.280335     -1.689573
  C      -8.552631     -2.465214      3.682187
  C      -7.484893     -3.056389      4.609803
  C      -8.129805     -3.792681      5.798830
  C      -7.096868     -4.273973      6.825222
  C      -7.623670     -5.262156      7.830796
  C      -7.943230     -6.570633      7.437708
  C      -8.420252     -7.504125      8.352949
  C      -8.594491     -7.167501      9.707281
  C      -9.083126     -8.165945     10.682286
  C      -8.750103     -9.525971     10.550526
  C      -9.219778    -10.471358     11.461741
  C     -10.033268    -10.077197     12.526238
  C     -10.365704     -8.728779     12.674358
  C      -9.895474     -7.784436     11.763986
  C      -8.273371     -5.857916     10.100489
  C      -7.797780     -4.925771      9.179025
  C      -1.479662     -4.381522      6.495714
  C      -2.992098     -4.177722      6.620720
  C      -3.570247     -4.598753      7.995774
  C      -2.906071     -5.766480      8.751528
  C      -3.744496     -6.155248      9.942739
  C      -3.817368     -5.329648     11.073978
  C      -4.657512     -5.642315     12.139531
  C      -5.456054     -6.799449     12.119055
  C      -6.366505     -7.118984     13.239329
  C      -6.597158     -8.449627     13.628619
  C      -7.450459     -8.747387     14.689198
  C      -8.096100     -7.722025     15.384033
  C      -7.883818     -6.394909     15.003968
  C      -7.028392     -6.097251     13.943344
  C      -5.366317     -7.635482     10.994351
  C      -4.530630     -7.314241      9.926614
  H      -0.677255     -3.546936      2.644965
  H      -0.440599     -2.037519      1.737044
  H      -0.930259     -3.503458      0.877029
  H      -2.518548     -1.884481      2.936430
  H      -4.217311     -1.641343      1.097062
  H      -3.095450     -2.388780     -0.035602
  H      -1.493646     -0.540318      0.199475
  H      -2.369590      0.121983      1.582607
  H      -4.318454      1.522855      1.294160
  H      -5.784074      2.828274     -0.201288
  H      -4.439271      2.936854     -4.483541
  H      -5.917477      4.228457     -5.987403
  H      -8.247667      4.777724     -5.290530
  H      -9.084455      4.003231     -3.072960
  H      -7.617075      2.685400     -1.579877
  H      -4.044475      0.858014     -3.613709
  H      -2.565495     -0.429749     -2.118210
  H      -9.240849     -3.233341      3.302111
  H      -8.092740     -1.962297      2.818064
  H      -9.157212     -1.728834      4.230590
  H      -6.899680     -2.226996      5.035392
  H      -8.728557     -4.642099      5.434279
  H      -8.845979     -3.107810      6.279773
  H      -6.669494     -3.402348      7.346487
  H      -6.261304     -4.736085      6.275159
  H      -7.820846     -6.863941      6.390617
  H      -8.678631     -8.508121      8.011419
  H      -8.097074     -9.842503      9.734885
  H      -8.942519    -11.520551     11.343927
  H     -10.400425    -10.815820     13.240558
  H     -10.995733     -8.409065     13.505859
  H     -10.176399     -6.736530     11.881162
  H      -8.359399     -5.577740     11.151584
  H      -7.535055     -3.920776      9.518739
  H      -1.122221     -3.992794      5.531264
  H      -0.958629     -3.839691      7.298190
  H      -1.192784     -5.439496      6.570494
  H      -3.186153     -3.099820      6.521140
  H      -3.532795     -3.717407      8.655604
  H      -4.639269     -4.821240      7.866606
  H      -1.897194     -5.469070      9.078798
  H      -2.777771     -6.645467      8.103001
  H      -3.199496     -4.429193     11.125047
  H      -4.676706     -4.991978     13.016133
  H      -6.085657     -9.258467     13.104283
  H      -7.612076     -9.787875     14.975495
  H      -8.764775     -7.956422     16.213871
  H      -8.391553     -5.586109     15.532814
  H      -6.883984     -5.057894     13.641810
  H      -5.989092     -8.529722     10.939926
  H      -4.497027     -7.972928      9.054624
  N      -4.398529     -1.984673      4.659966
  N      -4.865711     -0.775938      3.920717
  H      -4.078983     -0.362781      3.394177
  H      -5.199774     -0.067229      4.589444
  H      -5.626173     -0.974440      3.244358
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208834225553
  N      -3.373471     -3.697445      2.434792
  C      -3.382849     -4.823740      1.499138
  C      -3.635480     -6.101768      2.283335
  N      -4.762123     -5.872283      3.213970
  C      -6.064171     -5.886387      2.512737
  C      -7.090459     -5.120544      3.323976
  N      -6.502360     -3.891271      3.859441
  Mo     -4.522273     -3.730646      4.048192
  N      -3.722878     -4.784510      5.486316
  C      -3.675512     -6.244776      5.390441
  C      -4.726539     -6.746278      4.407932
  H      -3.888223     -6.700960      6.370525
  H      -2.665171     -6.585533      5.096333
  H      -5.716367     -6.692890      4.880826
  H      -4.541798     -7.797997      4.126704
  H      -7.958427     -4.902121      2.679506
  H      -7.473161     -5.753528      4.146164
  H      -5.916181     -5.390644      1.543826
  H      -6.399849     -6.920042      2.317218
  H      -2.416372     -4.918660      0.981453
  H      -4.143863     -4.685287      0.708695
  H      -2.747189     -6.333519      2.886449
  H      -3.840850     -6.962202      1.622200
  C      -1.056556     -2.942723      1.806310
  C      -2.516952     -2.555037      2.057202
  C      -3.141808     -1.783754      0.881799
  C      -2.500178     -0.411120      0.619733
  C      -3.346524      0.431922     -0.297737
  C      -4.265746      1.356437      0.216521
  C      -5.099269      2.093698     -0.622344
  C      -5.045088      1.932185     -2.017599
  C      -5.927530      2.712639     -2.912416
  C      -5.477055      3.148913     -4.170818
  C      -6.309046      3.886160     -5.012689
  C      -7.610660      4.202429     -4.615917
  C      -8.072360      3.775021     -3.368587
  C      -7.239605      3.039183     -2.526282
  C      -4.116964      1.009417     -2.532288
  C      -3.285385      0.275746     -1.689240
  C      -8.546067     -2.464641      3.678724
  C      -7.479340     -3.056293      4.607226
  C      -8.125522     -3.791833      5.795990
  C      -7.093522     -4.273494      6.823146
  C      -7.621491     -5.261219      7.828529
  C      -7.941246     -6.569749      7.435809
  C      -8.419152     -7.502730      8.351096
  C      -8.594213     -7.165557      9.705207
  C      -9.083672     -8.163621     10.680143
  C      -8.751210     -9.523786     10.548415
  C      -9.222090    -10.469172     11.458993
  C     -10.036210    -10.074847     12.522946
  C     -10.367742     -8.726235     12.671270
  C      -9.896321     -7.781919     11.761509
  C      -8.273183     -5.855853     10.098002
  C      -7.796592     -4.924260      9.176517
  C      -1.476365     -4.384505      6.497503
  C      -2.988744     -4.179311      6.620966
  C      -3.568662     -4.599090      7.995677
  C      -2.905180     -5.765973      8.753454
  C      -3.745219     -6.153991      9.943769
  C      -3.819863     -5.327407     11.074165
  C      -4.661601     -5.639249     12.138713
  C      -5.459891     -6.796533     12.117967
  C      -6.372191     -7.115235     13.237104
  C      -6.603512     -8.445526     13.627116
  C      -7.458180     -8.742262     14.686878
  C      -8.104638     -7.716252     15.379938
  C      -7.891888     -6.389489     14.998981
  C      -7.034988     -6.092801     13.939273
  C      -5.368288     -7.633645     10.994208
  C      -4.531064     -7.313139      9.927431
  H      -0.670379     -3.549550      2.637230
  H      -0.436601     -2.038932      1.730616
  H      -0.927569     -3.504114      0.869934
  H      -2.512091     -1.887568      2.934211
  H      -4.215016     -1.644495      1.099037
  H      -3.096050     -2.391670     -0.036481
  H      -1.493974     -0.543073      0.194198
  H      -2.365824      0.118949      1.580054
  H      -4.310873      1.524635      1.297265
  H      -5.780378      2.830958     -0.193561
  H      -4.453839      2.930571     -4.481773
  H      -5.935564      4.223374     -5.981119
  H      -8.261488      4.778973     -5.274986
  H      -9.090440      4.009549     -3.052722
  H      -7.619712      2.690530     -1.564096
  H      -4.059908      0.852235     -3.610774
  H      -2.577019     -0.436411     -2.120039
  H      -9.234518     -3.232436      3.298411
  H      -8.085202     -1.962251      2.814801
  H      -9.150454     -1.727663      4.226534
  H      -6.893898     -2.227130      5.032997
  H      -8.724466     -4.641067      5.431363
  H      -8.841563     -3.106323      6.276226
  H      -6.665971     -3.402099      7.344599
  H      -6.258083     -4.736381      6.273553
  H      -7.818416     -6.863491      6.388881
  H      -8.677575     -8.506775      8.009779
  H      -8.097663     -9.840512      9.733264
  H      -8.945334    -11.518480     11.341071
  H     -10.404440    -10.813464     13.236724
  H     -10.997910     -8.406319     13.502585
  H     -10.176524     -6.733855     11.878974
  H      -8.360248     -5.575019     11.148841
  H      -7.533899     -3.919199      9.516070
  H      -1.117748     -3.996796      5.533092
  H      -0.955549     -3.842629      7.300087
  H      -1.190665     -5.442723      6.573310
  H      -3.181853     -3.101337      6.520467
  H      -3.532521     -3.717178      8.654818
  H      -4.637439     -4.822117      7.865453
  H      -1.896867     -5.467921      9.081843
  H      -2.775738     -6.645439      8.105795
  H      -3.202169     -4.426842     11.125379
  H      -4.682266     -4.988246     13.014773
  H      -6.091239     -9.254758     13.104174
  H      -7.620205     -9.782468     14.973918
  H      -8.774469     -7.949885     16.209067
  H      -8.400319     -5.580230     15.526450
  H      -6.890028     -5.053753     13.636976
  H      -5.990775     -8.528065     10.939815
  H      -4.495879     -7.972667      9.056139
  N      -4.392002     -1.986477      4.657802
  N      -4.859891     -0.777653      3.919474
  H      -4.072991     -0.362938      3.394414
  H      -5.195535     -0.070242      4.588780
  H      -5.619304     -0.976080      3.241860
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5658511-VHqe/orca E -6513.208834634053
  N      -3.369290     -3.698874      2.435020
  C      -3.378458     -4.825716      1.500059
  C      -3.632544     -6.103136      2.284733
  N      -4.759790     -5.872582      3.214395
  C      -6.061296     -5.885676      2.512113
  C      -7.087675     -5.119243      3.322671
  N      -6.499240     -3.890307      3.858545
  Mo     -4.519098     -3.731026      4.047889
  N      -3.721345     -4.785072      5.486774
  C      -3.675232     -6.245437      5.391768
  C      -4.725742     -6.746500      4.408448
  H      -3.889393     -6.700801      6.371934
  H      -2.664917     -6.587331      5.098901
  H      -5.715920     -6.692601      4.880527
  H      -4.541288     -7.798320      4.127432
  H      -7.955106     -4.900367      2.677627
  H      -7.471273     -5.752013      4.144599
  H      -5.912133     -5.389808      1.543447
  H      -6.397533     -6.919055      2.316099
  H      -2.411532     -4.921582      0.983378
  H      -4.138601     -4.687307      0.708753
  H      -2.744899     -6.335061      2.888731
  H      -3.837860     -6.963802      1.623886
  C      -1.053596     -2.942969      1.803413
  C      -2.513835     -2.556031      2.056295
  C      -3.140533     -1.785103      0.881624
  C      -2.499469     -0.412459      0.618291
  C      -3.347317      0.430427     -0.297924
  C      -4.264057      1.356710      0.217554
  C      -5.098869      2.093954     -0.620074
  C      -5.048553      1.930618     -2.015251
  C      -5.932292      2.711073     -2.908778
  C      -5.484484      3.145088     -4.168915
  C      -6.317639      3.882350     -5.009616
  C      -7.617795      4.200902     -4.609911
  C      -8.076844      3.775762     -3.360831
  C      -7.242920      3.039902     -2.519698
  C      -4.122912      1.006038     -2.531186
  C      -3.290030      0.272419     -1.689398
  C      -8.542237     -2.462796      3.676755
  C      -7.476178     -3.054845      4.605783
  C      -8.123207     -3.789982      5.794337
  C      -7.091796     -4.271665      6.822069
  C      -7.620192     -5.259517      7.827093
  C      -7.939859     -6.567985      7.434139
  C      -8.418217     -7.501013      8.349130
  C      -8.593875     -7.163964      9.703208
  C      -9.083959     -8.162079     10.677773
  C      -8.752038     -9.522363     10.545720
  C      -9.223516    -10.467832     11.455906
  C     -10.037753    -10.073487     12.519770
  C     -10.368727     -8.724777     12.668412
  C      -9.896657     -7.780374     11.759089
  C      -8.272878     -5.854327     10.096251
  C      -7.795814     -4.922697      9.175054
  C      -1.475235     -4.386184      6.499127
  C      -2.987562     -4.180111      6.621796
  C      -3.568503     -4.599569      7.996167
  C      -2.905708     -5.766477      8.754533
  C      -3.746484     -6.154143      9.944434
  C      -3.821675     -5.327254     11.074575
  C      -4.663878     -5.638843     12.138826
  C      -5.462131     -6.796151     12.118000
  C      -6.374749     -7.114704     13.236938
  C      -6.605914     -8.444912     13.627304
  C      -7.460764     -8.741459     14.686966
  C      -8.107502     -7.715347     15.379602
  C      -7.894937     -6.388658     14.998267
  C      -7.037881     -6.092156     13.938634
  C      -5.370089     -7.633504     10.994453
  C      -4.532361     -7.313267      9.927986
  H      -0.666119     -3.550100      2.633509
  H      -0.434115     -2.038876      1.727481
  H      -0.925580     -3.503772      0.866556
  H      -2.508278     -1.888542      2.933271
  H      -4.213466     -1.645988      1.100336
  H      -3.096078     -2.393261     -0.036558
  H      -1.493965     -0.544439      0.191101
  H      -2.363534      0.117752      1.578307
  H      -4.306108      1.526398      1.298185
  H      -5.777919      2.832624     -0.190451
  H      -4.462369      2.924957     -4.482215
  H      -5.946195      4.217776     -5.979449
  H      -8.269549      4.777460     -5.268054
  H      -9.093784      4.012093     -3.042646
  H      -7.621042      2.693074     -1.556067
  H      -4.068831      0.847441     -3.609621
  H      -2.583643     -0.441114     -2.121171
  H      -9.230869     -3.230321      3.296235
  H      -8.080773     -1.960690      2.812987
  H      -9.146499     -1.725491      4.224259
  H      -6.890589     -2.225887      5.031769
  H      -8.722114     -4.639178      5.429557
  H      -8.839355     -3.104227      6.274056
  H      -6.664581     -3.400337      7.343895
  H      -6.256101     -4.734495      6.272825
  H      -7.816609     -6.861664      6.387239
  H      -8.676618     -8.504976      8.007569
  H      -8.098376     -9.839129      9.730685
  H      -8.947138    -11.517211     11.337739
  H     -10.406550    -10.812166     13.233192
  H     -10.998940     -8.404824     13.499680
  H     -10.176388     -6.732228     11.876912
  H      -8.360355     -5.573544     11.147070
  H      -7.533246     -3.917677      9.514828
  H      -1.115927     -3.998701      5.534884
  H      -0.954483     -3.844624      7.301965
  H      -1.190237     -5.444577      6.575086
  H      -3.180002     -3.102042      6.521069
  H      -3.532814     -3.717596      8.655244
  H      -4.637212     -4.822547      7.865305
  H      -1.897521     -5.468585      9.083452
  H      -2.776104     -6.646028      8.107019
  H      -3.203986     -4.426690     11.125845
  H      -4.684911     -4.987679     13.014759
  H      -6.093422     -9.254197     13.104651
  H      -7.622706     -9.781612     14.974274
  H      -8.777423     -7.948833     16.208702
  H      -8.403619     -5.579340     15.525400
  H      -6.893041     -5.053193     13.635993
  H      -5.992638     -8.527884     10.940019
  H      -4.496707     -7.973047      9.056902
  N      -4.387927     -1.986794      4.657097
  N      -4.856064     -0.777672      3.919652
  H      -4.069179     -0.362304      3.395091
  H      -5.191989     -0.070906      4.589500
  H      -5.615301     -0.975689      3.241688
