126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.719251334208
  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      -3.991895     -0.824422      5.461957
  H      -3.269071     -0.639696      6.157637
  H      -4.599671     -0.050691      5.192661
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.745444207146
  N      -2.758137     -3.901696      2.932526
  C      -2.579752     -5.087490      2.107395
  C      -3.278849     -6.257283      2.790952
  N      -4.605413     -5.823202      3.279111
  C      -5.581377     -5.726286      2.173041
  C      -6.658606     -4.691840      2.492732
  N      -6.032182     -3.504220      3.060483
  Mo     -4.357588     -3.876815      4.095750
  N      -3.971131     -4.943302      5.724032
  C      -4.281849     -6.361885      5.661878
  C      -5.081981     -6.665015      4.389641
  H      -4.899531     -6.686494      6.521621
  H      -3.362025     -6.984541      5.684159
  H      -6.133176     -6.404864      4.569260
  H      -5.025206     -7.739545      4.137446
  H      -7.198060     -4.470972      1.553017
  H      -7.407446     -5.135095      3.182085
  H      -5.035824     -5.378298      1.287006
  H      -6.030014     -6.709261      1.945362
  H      -1.514461     -5.355897      1.989734
  H      -2.982139     -4.941766      1.082296
  H      -2.683669     -6.536349      3.668787
  H      -3.364093     -7.131408      2.121768
  C      -0.682221     -2.896196      1.909701
  C      -2.111707     -2.693079      2.436183
  C      -3.005690     -1.995260      1.379369
  C      -2.724847     -0.496910      1.199538
  C      -3.765905      0.132906      0.312394
  C      -5.044974      0.409691      0.809095
  C      -6.031194      0.949243     -0.007720
  C      -5.770866      1.236628     -1.355534
  C      -6.819114      1.812886     -2.224754
  C      -6.514425      2.829984     -3.141085
  C      -7.502390      3.372477     -3.957936
  C      -8.813603      2.905916     -3.877919
  C      -9.129466      1.894363     -2.972248
  C      -8.142703      1.354307     -2.152325
  C      -4.490407      0.960322     -1.853423
  C      -3.507893      0.414663     -1.032305
  C      -7.890442     -2.002776      2.289216
  C      -6.962374     -2.452021      3.431676
  C      -7.807350     -2.818609      4.688254
  C      -6.911053     -3.254705      5.848604
  C      -7.478268     -4.262910      6.799569
  C      -8.131684     -5.423254      6.364075
  C      -8.595649     -6.374733      7.263208
  C      -8.423695     -6.209950      8.645838
  C      -8.901859     -7.226183      9.602103
  C      -8.813626     -8.593666      9.300944
  C      -9.244898     -9.554601     10.210704
  C      -9.778429     -9.168660     11.439703
  C      -9.876908     -7.813080     11.749881
  C      -9.443152     -6.852864     10.841669
  C      -7.775283     -5.048225      9.087396
  C      -7.316533     -4.098983      8.182191
  C      -1.681734     -4.909000      6.692119
  C      -3.165942     -4.524385      6.858759
  C      -3.738686     -4.938153      8.244139
  C      -3.214001     -6.246942      8.868300
  C      -3.994779     -6.569431     10.116409
  C      -3.684003     -5.958801     11.336488
  C      -4.436598     -6.211545     12.478587
  C      -5.522438     -7.097985     12.440619
  C      -6.326577     -7.375966     13.649643
  C      -6.741290     -8.681546     13.949127
  C      -7.497755     -8.945131     15.087115
  C      -7.860875     -7.907573     15.944643
  C      -7.459879     -6.604190     15.655217
  C      -6.697517     -6.341323     14.520400
  C      -5.827629     -7.717586     11.221930
  C      -5.081550     -7.448497     10.079907
  H      -0.086410     -3.472707      2.629425
  H      -0.199265     -1.922103      1.770920
  H      -0.676726     -3.421770      0.946194
  H      -2.042105     -2.012819      3.301235
  H      -4.043806     -2.129916      1.716081
  H      -2.899132     -2.501000      0.407238
  H      -1.726369     -0.348530      0.765502
  H      -2.739865     -0.011975      2.187726
  H      -5.272525      0.192841      1.854033
  H      -7.014364      1.172244      0.406618
  H      -5.495091      3.211332     -3.197525
  H      -7.248764      4.167188     -4.659362
  H      -9.586450      3.329416     -4.518573
  H     -10.151331      1.520928     -2.907032
  H      -8.393822      0.552169     -1.458528
  H      -4.269259      1.157134     -2.902445
  H      -2.520562      0.201088     -1.444259
  H      -8.659910     -2.755966      2.075732
  H      -7.306675     -1.824716      1.376844
  H      -8.396528     -1.070589      2.568097
  H      -6.339461     -1.585253      3.706555
  H      -8.513072     -3.616164      4.418973
  H      -8.407673     -1.944326      4.975887
  H      -6.588091     -2.373165      6.417849
  H      -5.976260     -3.683947      5.375585
  H      -8.287483     -5.591936      5.297807
  H      -9.115569     -7.256596      6.888633
  H      -8.374306     -8.906344      8.353560
  H      -9.157164    -10.612357      9.962623
  H     -10.113333     -9.920274     12.153644
  H     -10.294793     -7.502167     12.706801
  H      -9.535658     -5.796038     11.089441
  H      -7.598738     -4.904884     10.153049
  H      -6.808987     -3.208877      8.556048
  H      -1.338738     -4.552467      5.712363
  H      -1.070901     -4.443752      7.476208
  H      -1.535247     -5.994804      6.737793
  H      -3.204022     -3.423826      6.831347
  H      -3.529828     -4.127161      8.957081
  H      -4.830414     -5.003363      8.147222
  H      -2.150906     -6.130864      9.119015
  H      -3.307461     -7.076723      8.156100
  H      -2.834518     -5.276204     11.391850
  H      -4.166568     -5.734659     13.421000
  H      -6.451436     -9.498032     13.288447
  H      -7.804943     -9.967365     15.307745
  H      -8.454929     -8.113745     16.834486
  H      -7.745354     -5.786700     16.317183
  H      -6.399600     -5.318037     14.292287
  H      -6.677427     -8.395867     11.164946
  H      -5.351300     -7.929572      9.138779
  N      -4.107102     -1.990973      4.891680
  N      -3.962171     -0.832219      5.387704
  H      -3.230664     -0.629152      6.084833
  H      -4.569626     -0.045582      5.112133
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.760322071515
  N      -2.728806     -3.900750      2.910965
  C      -2.557132     -5.096973      2.084689
  C      -3.251936     -6.267083      2.771345
  N      -4.589339     -5.831695      3.265719
  C      -5.581677     -5.731699      2.157633
  C      -6.657306     -4.701794      2.493783
  N      -6.026671     -3.505627      3.064339
  Mo     -4.330243     -3.860620      4.089843
  N      -3.956046     -4.948645      5.721473
  C      -4.266501     -6.375872      5.657910
  C      -5.069284     -6.677332      4.388719
  H      -4.883740     -6.701838      6.517679
  H      -3.347026     -7.001270      5.683264
  H      -6.123180     -6.414283      4.564347
  H      -5.016999     -7.751852      4.132153
  H      -7.206053     -4.479467      1.559059
  H      -7.402893     -5.147816      3.186119
  H      -5.036865     -5.385344      1.267901
  H      -6.028067     -6.717079      1.931256
  H      -1.491825     -5.365513      1.959740
  H      -2.964454     -4.955436      1.059605
  H      -2.658270     -6.551630      3.651215
  H      -3.342262     -7.143041      2.103792
  C      -0.656773     -2.896671      1.884772
  C      -2.085454     -2.681348      2.404191
  C      -2.978150     -1.985366      1.348995
  C      -2.702071     -0.484931      1.170091
  C      -3.747774      0.150437      0.289260
  C      -5.032904      0.415303      0.792273
  C      -6.028492      0.957659     -0.019490
  C      -5.774784      1.260879     -1.370542
  C      -6.831774      1.839105     -2.232961
  C      -6.535534      2.863434     -3.151814
  C      -7.533154      3.408643     -3.963671
  C      -8.848054      2.938702     -3.876133
  C      -9.156552      1.920240     -2.967855
  C      -8.159273      1.377296     -2.154034
  C      -4.488947      0.996405     -1.874639
  C      -3.496530      0.448294     -1.058294
  C      -7.887547     -2.008654      2.287175
  C      -6.968286     -2.446093      3.438351
  C      -7.815553     -2.805778      4.694631
  C      -6.935119     -3.233578      5.872071
  C      -7.504084     -4.244092      6.823863
  C      -8.149601     -5.409884      6.376059
  C      -8.608661     -6.376273      7.269497
  C      -8.440139     -6.221915      8.658522
  C      -8.906716     -7.256464      9.606410
  C      -8.808247     -8.623731      9.285153
  C      -9.224140     -9.605328     10.187793
  C      -9.752723     -9.240705     11.431007
  C      -9.862493     -7.885613     11.760999
  C      -9.444075     -6.905388     10.859267
  C      -7.802296     -5.053092      9.111781
  C      -7.348332     -4.088232      8.211828
  C      -1.668882     -4.917114      6.706724
  C      -3.150303     -4.526011      6.867923
  C      -3.739103     -4.936294      8.247267
  C      -3.233231     -6.250065      8.882157
  C      -4.016144     -6.570480     10.131917
  C      -3.700055     -5.959143     11.356104
  C      -4.453924     -6.207122     12.504274
  C      -5.549453     -7.089507     12.471820
  C      -6.352135     -7.360173     13.687447
  C      -6.786247     -8.664289     13.989818
  C      -7.541592     -8.920539     15.136354
  C      -7.883846     -7.876569     16.003049
  C      -7.463971     -6.574111     15.711563
  C      -6.704047     -6.319414     14.566999
  C      -5.861249     -7.709795     11.249353
  C      -5.112587     -7.446320     10.101036
  H      -0.059537     -3.470965      2.611270
  H      -0.165803     -1.923168      1.736906
  H      -0.646545     -3.432271      0.921797
  H      -2.020282     -1.997731      3.267714
  H      -4.019225     -2.115068      1.683359
  H      -2.876392     -2.493689      0.373131
  H      -1.701497     -0.325444      0.736262
  H      -2.716565     -0.005668      2.164963
  H      -5.257100      0.185411      1.839290
  H      -7.015092      1.170508      0.401569
  H      -5.514041      3.248220     -3.213364
  H      -7.284125      4.208782     -4.665799
  H      -9.628386      3.364256     -4.512082
  H     -10.180091      1.542777     -2.896319
  H      -8.404265      0.569611     -1.458968
  H      -4.271598      1.204632     -2.925898
  H      -2.505706      0.243554     -1.476033
  H      -8.658272     -2.765248      2.068418
  H      -7.299010     -1.830964      1.373027
  H      -8.401572     -1.072768      2.555915
  H      -6.344298     -1.578864      3.710743
  H      -8.522772     -3.607622      4.425747
  H      -8.421391     -1.927370      4.970375
  H      -6.603952     -2.350082      6.437110
  H      -6.003190     -3.667672      5.412422
  H      -8.300716     -5.570378      5.304131
  H      -9.121146     -7.262874      6.885919
  H      -8.370999     -8.918760      8.327466
  H      -9.126777    -10.661654      9.923202
  H     -10.074802    -10.007524     12.139830
  H     -10.277429     -7.590179     12.727661
  H      -9.544560     -5.849426     11.122701
  H      -7.627927     -4.916864     10.182401
  H      -6.844101     -3.194885      8.592858
  H      -1.311419     -4.561451      5.728258
  H      -1.055714     -4.456279      7.497923
  H      -1.522503     -6.007359      6.752510
  H      -3.184813     -3.425879      6.838386
  H      -3.530738     -4.122703      8.962432
  H      -4.834143     -4.989625      8.143716
  H      -2.166474     -6.144823      9.136463
  H      -3.326687     -7.084344      8.169749
  H      -2.843066     -5.279781     11.409840
  H      -4.176911     -5.729903     13.448536
  H      -6.512201     -9.486123     13.323360
  H      -7.862486     -9.942127     15.357156
  H      -8.475870     -8.076621     16.899746
  H      -7.733032     -5.750735     16.378600
  H      -6.391990     -5.296937     14.337514
  H      -6.718828     -8.384128     11.193541
  H      -5.389279     -7.927992      9.157728
  N      -4.061819     -2.062710      4.816195
  N      -3.902415     -0.886157      5.303287
  H      -3.165747     -0.672407      5.992893
  H      -4.502196     -0.092189      5.027661
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.767871460745
  N      -2.696078     -3.887129      2.902019
  C      -2.534383     -5.089930      2.079986
  C      -3.226740     -6.258919      2.769420
  N      -4.569140     -5.826434      3.262979
  C      -5.568567     -5.725729      2.155747
  C      -6.644371     -4.702754      2.503512
  N      -6.017121     -3.501409      3.076450
  Mo     -4.301330     -3.828242      4.092804
  N      -3.949454     -4.938314      5.726520
  C      -4.251002     -6.369857      5.658334
  C      -5.051341     -6.671848      4.390787
  H      -4.869178     -6.698591      6.516377
  H      -3.329888     -6.992171      5.689298
  H      -6.106693     -6.408106      4.558633
  H      -5.000346     -7.745269      4.130344
  H      -7.198895     -4.478588      1.572781
  H      -7.387116     -5.151886      3.196026
  H      -5.022590     -5.380321      1.266084
  H      -6.010182     -6.713447      1.929569
  H      -1.469813     -5.358710      1.949925
  H      -2.945067     -4.952423      1.055762
  H      -2.638778     -6.547814      3.652111
  H      -3.320001     -7.135898      2.103623
  C      -0.629091     -2.892241      1.869001
  C      -2.056357     -2.666047      2.380371
  C      -2.948857     -1.980743      1.322985
  C      -2.676844     -0.480225      1.135298
  C      -3.728550      0.154167      0.261785
  C      -5.014170      0.409636      0.772781
  C      -6.018871      0.947357     -0.031616
  C      -5.776463      1.255482     -1.384995
  C      -6.842637      1.827813     -2.239174
  C      -6.557306      2.845969     -3.170015
  C      -7.564456      3.385985     -3.974887
  C      -8.879822      2.918197     -3.868032
  C      -9.178141      1.906230     -2.947518
  C      -8.170783      1.367883     -2.141781
  C      -4.490693      1.000409     -1.897063
  C      -3.488662      0.457605     -1.087562
  C      -7.874110     -2.017920      2.275666
  C      -6.970585     -2.438494      3.441600
  C      -7.828313     -2.784429      4.690614
  C      -6.970924     -3.192506      5.891829
  C      -7.550070     -4.193422      6.848135
  C      -8.179528     -5.368621      6.398145
  C      -8.636835     -6.336687      7.291733
  C      -8.484812     -6.173615      8.682835
  C      -8.939956     -7.213544      9.630112
  C      -8.820501     -8.580289      9.308977
  C      -9.217036     -9.568998     10.213893
  C      -9.746609     -9.212413     11.460332
  C      -9.877620     -7.858060     11.790057
  C      -9.479452     -6.870943     10.885418
  C      -7.867813     -4.993168      9.137363
  C      -7.414263     -4.026910      8.237105
  C      -1.673388     -4.895038      6.734783
  C      -3.154867     -4.511470      6.886051
  C      -3.755392     -4.931798      8.254900
  C      -3.245577     -6.244260      8.888940
  C      -4.024087     -6.583241     10.135655
  C      -3.717540     -5.972438     11.364015
  C      -4.468337     -6.235217     12.511601
  C      -5.552680     -7.133148     12.476374
  C      -6.352610     -7.416695     13.690353
  C      -6.786506     -8.724474     13.981805
  C      -7.541426     -8.992304     15.126911
  C      -7.882724     -7.956613     16.005671
  C      -7.463230     -6.650402     15.725577
  C      -6.705329     -6.384320     14.581280
  C      -5.853791     -7.754279     11.250592
  C      -5.108133     -7.475893     10.102919
  H      -0.031821     -3.456820      2.603857
  H      -0.132841     -1.922586      1.705704
  H      -0.614449     -3.442040      0.913199
  H      -1.995626     -1.975674      3.238483
  H      -3.991223     -2.104462      1.656858
  H      -2.853747     -2.496331      0.349340
  H      -1.677853     -0.314209      0.698664
  H      -2.687010     -0.000303      2.130904
  H      -5.230331      0.175273      1.821014
  H      -7.004387      1.152691      0.396734
  H      -5.536059      3.230028     -3.245796
  H      -7.322495      4.181295     -4.685431
  H      -9.667600      3.339877     -4.497872
  H     -10.201009      1.529215     -2.860739
  H      -8.407475      0.564830     -1.437874
  H      -4.281505      1.211784     -2.949740
  H      -2.498834      0.259230     -1.511855
  H      -8.641003     -2.777780      2.051716
  H      -7.276846     -1.844667      1.365685
  H      -8.397511     -1.080817      2.525991
  H      -6.347071     -1.569681      3.710167
  H      -8.532157     -3.590953      4.423735
  H      -8.442130     -1.903429      4.943043
  H      -6.637952     -2.302347      6.446696
  H      -6.037287     -3.636390      5.455425
  H      -8.315404     -5.534930      5.324769
  H      -9.133843     -7.232210      6.907477
  H      -8.378552     -8.867526      8.350535
  H      -9.101476    -10.623819      9.949367
  H     -10.051928     -9.984199     12.171687
  H     -10.292802     -7.568243     12.758669
  H      -9.594500     -5.816145     11.149164
  H      -7.705432     -4.850277     10.209351
  H      -6.920586     -3.126886      8.617444
  H      -1.302017     -4.532316      5.763639
  H      -1.067323     -4.439499      7.536022
  H      -1.519344     -5.985334      6.775205
  H      -3.197303     -3.412137      6.858925
  H      -3.559972     -4.119312      8.976255
  H      -4.850098     -4.988529      8.143984
  H      -2.179330     -6.133182      9.146638
  H      -3.324038     -7.077501      8.172352
  H      -2.869620     -5.281268     11.421081
  H      -4.197570     -5.757655     13.457953
  H      -6.513414     -9.539970     13.306569
  H      -7.861180    -10.016700     15.337759
  H      -8.473416     -8.165676     16.901552
  H      -7.731871     -5.832670     16.400211
  H      -6.395000     -5.359046     14.360185
  H      -6.702116     -8.440235     11.190595
  H      -5.378892     -7.957558      9.157372
  N      -4.019474     -2.117628      4.753011
  N      -3.839828     -0.925775      5.222942
  H      -3.099916     -0.708247      5.903256
  H      -4.428786     -0.129344      4.942342
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.773576685750
  N      -2.655188     -3.898394      2.871771
  C      -2.513510     -5.093293      2.039829
  C      -3.199671     -6.266800      2.725333
  N      -4.537723     -5.842165      3.226205
  C      -5.539316     -5.727697      2.125959
  C      -6.614633     -4.715123      2.495126
  N      -5.992106     -3.522031      3.085447
  Mo     -4.257499     -3.831799      4.078490
  N      -3.929989     -4.970076      5.701637
  C      -4.213654     -6.401779      5.614312
  C      -5.016525     -6.693899      4.347743
  H      -4.825942     -6.744896      6.470137
  H      -3.287204     -7.015077      5.638538
  H      -6.071400     -6.431221      4.516385
  H      -4.967524     -7.764475      4.076463
  H      -7.174549     -4.475889      1.571774
  H      -7.353773     -5.176844      3.182202
  H      -4.994977     -5.370344      1.240792
  H      -5.977490     -6.713866      1.887199
  H      -1.451826     -5.363675      1.892809
  H      -2.935911     -4.946010      1.022088
  H      -2.610879     -6.567378      3.602798
  H      -3.298179     -7.137319      2.052044
  C      -0.597985     -2.906160      1.826585
  C      -2.021856     -2.678153      2.342028
  C      -2.920132     -1.993683      1.291508
  C      -2.643775     -0.493927      1.101565
  C      -3.710898      0.153387      0.258978
  C      -4.982636      0.407047      0.802017
  C      -6.004240      0.951953      0.027471
  C      -5.794678      1.268945     -1.328371
  C      -6.879118      1.848367     -2.151226
  C      -6.609960      2.847862     -3.105282
  C      -7.634503      3.394627     -3.880353
  C      -8.952412      2.954038     -3.719249
  C      -9.235077      1.961370     -2.774959
  C      -8.210127      1.415070     -2.000141
  C      -4.522644      1.016082     -1.872363
  C      -3.503158      0.467212     -1.092057
  C      -7.836530     -2.030176      2.280948
  C      -6.948079     -2.459776      3.453363
  C      -7.817437     -2.811061      4.689710
  C      -6.976037     -3.211247      5.904603
  C      -7.556295     -4.222446      6.848903
  C      -8.163930     -5.400415      6.379066
  C      -8.604358     -6.390100      7.254376
  C      -8.455205     -6.248938      8.647079
  C      -8.887986     -7.314801      9.573908
  C      -8.773212     -8.671399      9.213680
  C      -9.145771     -9.684200     10.099498
  C      -9.646610     -9.363481     11.366057
  C      -9.775067     -8.020087     11.733954
  C      -9.400687     -7.008637     10.848601
  C      -7.860013     -5.065936      9.121608
  C      -7.425264     -4.076198      8.239404
  C      -1.682501     -4.933472      6.763829
  C      -3.163473     -4.541737      6.879762
  C      -3.800503     -4.949201      8.235012
  C      -3.331301     -6.266071      8.886464
  C      -4.114105     -6.561726     10.140124
  C      -3.779317     -5.942402     11.355536
  C      -4.526098     -6.164513     12.512063
  C      -5.638136     -7.026623     12.499414
  C      -6.431008     -7.269971     13.724800
  C      -6.929828     -8.551921     14.021183
  C      -7.672461     -8.782717     15.180390
  C      -7.934201     -7.735623     16.070725
  C      -7.450696     -6.454261     15.785575
  C      -6.707086     -6.224850     14.626012
  C      -5.970884     -7.652599     11.285806
  C      -5.226310     -7.417434     10.129433
  H       0.004371     -3.460758      2.563129
  H      -0.103324     -1.939109      1.648615
  H      -0.585960     -3.465252      0.877466
  H      -1.958244     -1.987693      3.199505
  H      -3.960396     -2.110285      1.633962
  H      -2.841856     -2.510203      0.318006
  H      -1.653701     -0.329503      0.646492
  H      -2.627911     -0.019408      2.099156
  H      -5.172686      0.167186      1.852929
  H      -6.977180      1.156724      0.481317
  H      -5.586595      3.212548     -3.222194
  H      -7.404105      4.175620     -4.608853
  H      -9.754028      3.381636     -4.325382
  H     -10.259633      1.604278     -2.646452
  H      -8.435256      0.625965     -1.278483
  H      -4.338879      1.233871     -2.927375
  H      -2.525387      0.269520     -1.541229
  H      -8.599772     -2.786955      2.040878
  H      -7.230724     -1.847646      1.379953
  H      -8.364937     -1.096879      2.531333
  H      -6.321606     -1.595940      3.731541
  H      -8.512226     -3.621420      4.414514
  H      -8.443563     -1.936258      4.931397
  H      -6.644958     -2.321314      6.460886
  H      -6.041491     -3.655208      5.480786
  H      -8.294808     -5.550613      5.303842
  H      -9.085545     -7.286334      6.854974
  H      -8.352596     -8.931396      8.239400
  H      -9.032640    -10.730137      9.804391
  H      -9.932352    -10.154298     12.062870
  H     -10.171722     -7.757667     12.716894
  H      -9.514340     -5.962731     11.142417
  H      -7.699601     -4.939047     10.194908
  H      -6.942887     -3.177408      8.634181
  H      -1.281149     -4.569273      5.806251
  H      -1.094042     -4.488079      7.582491
  H      -1.535441     -6.023552      6.803439
  H      -3.202099     -3.442627      6.847086
  H      -3.603165     -4.138149      8.956403
  H      -4.894150     -4.980284      8.106853
  H      -2.262266     -6.184713      9.141171
  H      -3.430421     -7.106917      8.182561
  H      -2.908581     -5.280745     11.395953
  H      -4.229567     -5.685374     13.448601
  H      -6.716540     -9.377650     13.338545
  H      -8.042353     -9.788271     15.394658
  H      -8.513895     -7.916172     16.978631
  H      -7.658423     -5.626645     16.467989
  H      -6.346561     -5.218009     14.401542
  H      -6.842472     -8.308233     11.242043
  H      -5.521793     -7.902060      9.194002
  N      -3.951093     -2.149966      4.718099
  N      -3.740846     -0.952891      5.173829
  H      -2.995771     -0.748413      5.847176
  H      -4.314851     -0.151834      4.888914
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.774127553897
  N      -2.637334     -3.912381      2.854623
  C      -2.509012     -5.103144      2.017754
  C      -3.193240     -6.276753      2.703664
  N      -4.527050     -5.852089      3.210130
  C      -5.531070     -5.727120      2.115251
  C      -6.602054     -4.715989      2.496783
  N      -5.975855     -3.529150      3.092447
  Mo     -4.233965     -3.842037      4.071163
  N      -3.913570     -4.990742      5.688532
  C      -4.196521     -6.420557      5.594026
  C      -5.005075     -6.704250      4.329917
  H      -4.805868     -6.767211      6.450267
  H      -3.270576     -7.034390      5.612731
  H      -6.058124     -6.437340      4.502019
  H      -4.962361     -7.773814      4.053914
  H      -7.166106     -4.468509      1.578247
  H      -7.339051     -5.181040      3.183584
  H      -4.988303     -5.365373      1.231155
  H      -5.971806     -6.710777      1.871014
  H      -1.449689     -5.376604      1.860394
  H      -2.939167     -4.950390      1.004179
  H      -2.602438     -6.582934      3.577583
  H      -3.297424     -7.144527      2.027735
  C      -0.587737     -2.920982      1.797798
  C      -2.007923     -2.692433      2.321611
  C      -2.912844     -2.005842      1.279082
  C      -2.634292     -0.506432      1.088672
  C      -3.710562      0.147762      0.263967
  C      -4.973705      0.401812      0.825700
  C      -6.004772      0.951154      0.068134
  C      -5.814166      1.272170     -1.289212
  C      -6.908784      1.856116     -2.094170
  C      -6.649844      2.848502     -3.057894
  C      -7.684018      3.399557     -3.815969
  C      -9.001845      2.971113     -3.627514
  C      -9.274505      1.985839     -2.673229
  C      -8.239877      1.434748     -1.915859
  C      -4.550672      1.019086     -1.851854
  C      -3.521466      0.466262     -1.088274
  C      -7.813274     -2.025290      2.297990
  C      -6.926803     -2.464709      3.467689
  C      -7.796084     -2.818701      4.702169
  C      -6.955335     -3.223624      5.915705
  C      -7.532670     -4.241328      6.854713
  C      -8.140065     -5.415870      6.376770
  C      -8.567354     -6.417727      7.243810
  C      -8.402890     -6.294055      8.636095
  C      -8.816280     -7.375374      9.553250
  C      -8.713838     -8.725247      9.166003
  C      -9.065594     -9.752795     10.042455
  C      -9.532497     -9.454288     11.326855
  C      -9.649240     -8.117938     11.721670
  C      -9.296182     -7.091616     10.845462
  C      -7.808487     -5.114315      9.118917
  C      -7.388921     -4.111197      8.245143
  C      -1.677082     -4.966821      6.771641
  C      -3.155579     -4.563562      6.872080
  C      -3.811119     -4.958802      8.221802
  C      -3.370327     -6.279366      8.883898
  C      -4.163644     -6.548552     10.136433
  C      -3.820770     -5.926345     11.347771
  C      -4.576998     -6.121846     12.502396
  C      -5.708210     -6.958092     12.491538
  C      -6.512547     -7.173471     13.713977
  C      -7.053657     -8.437666     14.010352
  C      -7.806496     -8.642571     15.167129
  C      -8.035503     -7.587036     16.055712
  C      -7.509901     -6.322857     15.770525
  C      -6.756906     -6.119116     14.612908
  C      -6.049483     -7.585931     11.282058
  C      -5.294437     -7.378631     10.127935
  H       0.019607     -3.473332      2.531368
  H      -0.094145     -1.954795      1.613725
  H      -0.581310     -3.482050      0.850217
  H      -1.938960     -2.003582      3.179871
  H      -3.950612     -2.119305      1.629950
  H      -2.846136     -2.521562      0.304670
  H      -1.649852     -0.343161      0.621754
  H      -2.602984     -0.035124      2.087249
  H      -5.148774      0.159441      1.878278
  H      -6.970243      1.156513      0.536608
  H      -5.626332      3.204425     -3.195653
  H      -7.461135      4.175100     -4.552120
  H      -9.811090      3.402342     -4.220198
  H     -10.298956      1.637720     -2.523656
  H      -8.457568      0.650996     -1.186613
  H      -4.381658      1.239855     -2.908368
  H      -2.550954      0.267996     -1.551914
  H      -8.578826     -2.777607      2.053168
  H      -7.207503     -1.838939      1.398241
  H      -8.339140     -1.092235      2.553398
  H      -6.294821     -1.605915      3.749230
  H      -8.491836     -3.626998      4.424516
  H      -8.422154     -1.944693      4.946231
  H      -6.619171     -2.337269      6.474626
  H      -6.023958     -3.668289      5.489888
  H      -8.280220     -5.553618      5.301409
  H      -9.048385     -7.310929      6.838393
  H      -8.318576     -8.968386      8.177302
  H      -8.961806    -10.793125      9.725979
  H      -9.801182    -10.256828     12.016492
  H     -10.020653     -7.872620     12.718548
  H      -9.400566     -6.051302     11.160615
  H      -7.636032     -5.000697     10.191530
  H      -6.903721     -3.216816      8.645614
  H      -1.261844     -4.606396      5.818888
  H      -1.093714     -4.526589      7.596334
  H      -1.538747     -6.057571      6.813348
  H      -3.186428     -3.464410      6.834569
  H      -3.608431     -4.148507      8.942205
  H      -4.903955     -4.971888      8.084504
  H      -2.301046     -6.217628      9.142221
  H      -3.481479     -7.123529      8.186154
  H      -2.935620     -5.284579     11.386699
  H      -4.273515     -5.642312     13.436105
  H      -6.865567     -9.270549     13.329510
  H      -8.209277     -9.635050     15.381432
  H      -8.622756     -7.747533     16.962129
  H      -7.692296     -5.488251     16.451161
  H      -6.363609     -5.125043     14.388148
  H      -6.936122     -8.220373     11.239469
  H      -5.597420     -7.863340      9.195308
  N      -3.912572     -2.171711      4.705581
  N      -3.687243     -0.974662      5.157667
  H      -2.938617     -0.778024      5.827687
  H      -4.254318     -0.169839      4.873707
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.775777686469
  N      -2.585587     -3.923700      2.846849
  C      -2.472554     -5.111047      2.011921
  C      -3.152716     -6.280407      2.704749
  N      -4.484762     -5.858211      3.202227
  C      -5.480615     -5.727625      2.106483
  C      -6.551344     -4.720088      2.489030
  N      -5.928412     -3.537700      3.086361
  Mo     -4.185669     -3.841105      4.061214
  N      -3.891819     -4.988516      5.683278
  C      -4.155227     -6.417144      5.582785
  C      -4.966635     -6.700008      4.322351
  H      -4.759488     -6.771746      6.439039
  H      -3.223758     -7.021625      5.599131
  H      -6.018081     -6.427166      4.491620
  H      -4.930067     -7.770210      4.048548
  H      -7.114393     -4.469316      1.571037
  H      -7.289631     -5.186288      3.172990
  H      -4.932590     -5.363662      1.227205
  H      -5.919440     -6.710517      1.856213
  H      -1.415793     -5.387751      1.844605
  H      -2.911014     -4.958177      1.002194
  H      -2.565308     -6.584183      3.581132
  H      -3.255777     -7.150846      2.032208
  C      -0.549643     -2.929305      1.774792
  C      -1.968500     -2.706179      2.301915
  C      -2.883965     -2.031596      1.262484
  C      -2.608011     -0.533684      1.056092
  C      -3.704470      0.120649      0.260238
  C      -4.950880      0.375592      0.855729
  C      -6.002494      0.920224      0.126189
  C      -5.851051      1.234840     -1.236668
  C      -6.967925      1.813239     -2.012245
  C      -6.734553      2.775413     -3.011167
  C      -7.789696      3.321260     -3.741209
  C      -9.103869      2.919197     -3.488154
  C      -9.351372      1.964602     -2.498073
  C      -8.295776      1.417494     -1.769735
  C      -4.604038      0.981491     -1.832906
  C      -3.553675      0.434576     -1.096799
  C      -7.735931     -2.017559      2.264743
  C      -6.870346     -2.462944      3.446796
  C      -7.755326     -2.806548      4.668895
  C      -6.932033     -3.204274      5.896103
  C      -7.526203     -4.212730      6.833882
  C      -8.125257     -5.389300      6.352885
  C      -8.567064     -6.384935      7.217324
  C      -8.427565     -6.252892      8.610632
  C      -8.861982     -7.326042      9.525896
  C      -8.780147     -8.676892      9.140444
  C      -9.148123     -9.697079     10.016763
  C      -9.610721     -9.390585     11.299737
  C      -9.708514     -8.053188     11.692361
  C      -9.339702     -7.034132     10.816204
  C      -7.838237     -5.072557      9.096146
  C      -7.403595     -4.075408      8.224675
  C      -1.681137     -4.923566      6.807014
  C      -3.166646     -4.544142      6.878829
  C      -3.840189     -4.946860      8.216619
  C      -3.388343     -6.257976      8.887404
  C      -4.182735     -6.534564     10.136409
  C      -3.859187     -5.897026     11.343954
  C      -4.613831     -6.102489     12.496192
  C      -5.724363     -6.964483     12.486805
  C      -6.526535     -7.191927     13.707058
  C      -7.067029     -8.458002     13.991243
  C      -7.818124     -8.674164     15.145535
  C      -8.044094     -7.629027     16.045270
  C      -7.518803     -6.363192     15.772609
  C      -6.769229     -6.147605     14.616500
  C      -6.046596     -7.606577     11.280859
  C      -5.293196     -7.389482     10.129132
  H       0.066522     -3.463133      2.513269
  H      -0.065607     -1.962987      1.571171
  H      -0.542295     -3.505041      0.837170
  H      -1.900852     -2.012487      3.156103
  H      -3.917868     -2.140555      1.625723
  H      -2.832112     -2.556024      0.292802
  H      -1.635761     -0.373076      0.564986
  H      -2.548711     -0.058482      2.051035
  H      -5.094837      0.139842      1.913597
  H      -6.953330      1.127492      0.620980
  H      -5.713477      3.112616     -3.198550
  H      -7.585877      4.073785     -4.505064
  H      -9.929664      3.346998     -4.058548
  H     -10.372905      1.635971     -2.298605
  H      -8.494699      0.656396     -1.012899
  H      -4.465340      1.197106     -2.894009
  H      -2.597348      0.234716     -1.586524
  H      -8.502863     -2.763352      2.009137
  H      -7.117371     -1.835293      1.374114
  H      -8.259441     -1.081725      2.511409
  H      -6.229529     -1.612141      3.732926
  H      -8.448665     -3.614655      4.387715
  H      -8.384926     -1.931440      4.897533
  H      -6.592122     -2.316183      6.449738
  H      -5.999847     -3.659228      5.486520
  H      -8.250336     -5.531179      5.277105
  H      -9.044720     -7.277788      6.809470
  H      -8.386584     -8.926985      8.153752
  H      -9.058669    -10.738437      9.701961
  H      -9.890525    -10.187667     11.989950
  H     -10.077569     -7.801228     12.687634
  H      -9.429310     -5.992865     11.129848
  H      -7.684299     -4.952759     10.170082
  H      -6.922053     -3.180983      8.627357
  H      -1.249600     -4.549978      5.867483
  H      -1.122584     -4.482408      7.647173
  H      -1.526573     -6.011279      6.844262
  H      -3.217147     -3.446042      6.835781
  H      -3.661499     -4.133020      8.938447
  H      -4.930505     -4.973629      8.064305
  H      -2.321949     -6.181470      9.151380
  H      -3.479648     -7.106313      8.192877
  H      -2.988401     -5.237308     11.382416
  H      -4.323460     -5.612404     13.427581
  H      -6.880447     -9.283341     13.302209
  H      -8.220224     -9.668090     15.350082
  H      -8.629158     -7.798688     16.950431
  H      -7.699988     -5.535991     16.461276
  H      -6.377567     -5.151779     14.400904
  H      -6.918295     -8.259869     11.238372
  H      -5.582112     -7.885751      9.199097
  N      -3.846998     -2.178502      4.672124
  N      -3.600299     -0.976572      5.104028
  H      -2.858111     -0.786724      5.779577
  H      -4.146135     -0.168705      4.796866
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.776469325527
  N      -2.572929     -3.930888      2.838052
  C      -2.466367     -5.118902      2.005218
  C      -3.142065     -6.285881      2.705484
  N      -4.472514     -5.864298      3.203990
  C      -5.469567     -5.735802      2.110811
  C      -6.540197     -4.729062      2.493961
  N      -5.916969     -3.545942      3.086572
  Mo     -4.171149     -3.842684      4.056033
  N      -3.880608     -4.983954      5.682549
  C      -4.134421     -6.413449      5.583991
  C      -4.950765     -6.700491      4.328149
  H      -4.733232     -6.770900      6.443026
  H      -3.199511     -7.012512      5.597026
  H      -6.001283     -6.426474      4.500216
  H      -4.916041     -7.771836      4.058232
  H      -7.106024     -4.480470      1.577087
  H      -7.276334     -5.194486      3.180776
  H      -4.923564     -5.372506      1.230215
  H      -5.907769     -6.719491      1.862377
  H      -1.410825     -5.396643      1.831593
  H      -2.910998     -4.968402      0.997863
  H      -2.551852     -6.585610      3.581179
  H      -3.245568     -7.159209      2.036601
  C      -0.541598     -2.938678      1.756463
  C      -1.959126     -2.715345      2.286878
  C      -2.877931     -2.043871      1.248498
  C      -2.598518     -0.547776      1.033598
  C      -3.701614      0.108797      0.249211
  C      -4.939626      0.369835      0.858806
  C      -5.997975      0.915546      0.140561
  C      -5.862270      1.225184     -1.224878
  C      -6.986661      1.804185     -1.988681
  C      -6.761884      2.753210     -3.001807
  C      -7.824039      3.299510     -3.720654
  C      -9.136925      2.911395     -3.441945
  C      -9.375990      1.970047     -2.437588
  C      -8.313451      1.422253     -1.720570
  C      -4.623369      0.966231     -1.835069
  C      -3.566144      0.418379     -1.110175
  C      -7.717952     -2.023632      2.256491
  C      -6.855139     -2.467269      3.441183
  C      -7.741274     -2.805480      4.662681
  C      -6.918015     -3.194264      5.892484
  C      -7.513065     -4.194465      6.838302
  C      -8.108995     -5.376311      6.367237
  C      -8.550651     -6.364262      7.239950
  C      -8.414521     -6.218829      8.632092
  C      -8.849154     -7.283668      9.556524
  C      -8.771928     -8.637370      9.181208
  C      -9.137353     -9.649791     10.067082
  C      -9.592501     -9.332619     11.349872
  C      -9.685832     -7.992289     11.732576
  C      -9.320054     -6.980997     10.846698
  C      -7.828025     -5.033292      9.107471
  C      -7.393374     -4.043969      8.227735
  C      -1.679494     -4.892143      6.822695
  C      -3.169585     -4.529298      6.882294
  C      -3.848214     -4.939565      8.214861
  C      -3.383733     -6.244553      8.888514
  C      -4.184661     -6.534686     10.129919
  C      -3.887173     -5.888683     11.339409
  C      -4.651120     -6.105906     12.483034
  C      -5.744508     -6.989183     12.462761
  C      -6.559016     -7.227585     13.672450
  C      -7.090142     -8.499540     13.946767
  C      -7.855644     -8.725479     15.089260
  C      -8.105655     -7.684565     15.987044
  C      -7.589362     -6.413213     15.724503
  C      -6.825558     -6.187744     14.580032
  C      -6.039162     -7.640832     11.255257
  C      -5.277359     -7.411354     10.112065
  H       0.078141     -3.465546      2.496588
  H      -0.060545     -1.973012      1.543919
  H      -0.536051     -3.520994      0.823160
  H      -1.889348     -2.019116      3.138715
  H      -3.910260     -2.147827      1.617572
  H      -2.833384     -2.573047      0.281280
  H      -1.631385     -0.392483      0.531226
  H      -2.525398     -0.069778      2.026156
  H      -5.071291      0.138497      1.919026
  H      -6.941663      1.127699      0.646333
  H      -5.741600      3.080286     -3.209122
  H      -7.626555      4.041899     -4.495749
  H      -9.968221      3.339683     -4.003554
  H     -10.396588      1.651954     -2.218231
  H      -8.506389      0.670854     -0.952879
  H      -4.496765      1.177714     -2.898297
  H      -2.616702      0.213831     -1.610810
  H      -8.485354     -2.768872      2.001679
  H      -7.097806     -1.844535      1.366663
  H      -8.240707     -1.086714      2.499696
  H      -6.211499     -1.617830      3.724990
  H      -8.432423     -3.616509      4.385333
  H      -8.373504     -1.930867      4.885403
  H      -6.576646     -2.302124      6.438529
  H      -5.985681     -3.653508      5.486863
  H      -8.232254     -5.528168      5.292824
  H      -9.026514     -7.261171      6.839555
  H      -8.382947     -8.895885      8.195040
  H      -9.051062    -10.693555      9.760090
  H      -9.869390    -10.123723     12.047808
  H     -10.047984     -7.732036     12.728113
  H      -9.405763     -5.937446     11.152956
  H      -7.676309     -4.903075     10.180282
  H      -6.913772     -3.145386      8.622871
  H      -1.243238     -4.509984      5.889020
  H      -1.133560     -4.448915      7.669764
  H      -1.513656     -5.978053      6.856984
  H      -3.232975     -3.432042      6.837185
  H      -3.685727     -4.123690      8.938048
  H      -4.936812     -4.979574      8.054657
  H      -2.320851     -6.152996      9.161261
  H      -3.456109     -7.093476      8.192759
  H      -3.030193     -5.211978     11.386170
  H      -4.381338     -5.608005     13.416212
  H      -6.885408     -9.321492     13.259204
  H      -8.250326     -9.723715     15.286157
  H      -8.702097     -7.861865     16.883045
  H      -7.789375     -5.589261     16.411562
  H      -6.442305     -5.187402     14.371430
  H      -6.897466     -8.310551     11.203954
  H      -5.546289     -7.914468      9.179981
  N      -3.826281     -2.174077      4.655852
  N      -3.571978     -0.969385      5.075888
  H      -2.832515     -0.779516      5.753891
  H      -4.107061     -0.160948      4.752969
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.777335839197
  N      -2.558809     -3.946717      2.820283
  C      -2.463261     -5.133144      1.986234
  C      -3.130939     -6.299279      2.694765
  N      -4.458402     -5.881058      3.199588
  C      -5.460574     -5.752352      2.113338
  C      -6.530526     -4.747982      2.503269
  N      -5.905337     -3.565565      3.091033
  Mo     -4.152656     -3.854854      4.046911
  N      -3.864945     -4.990610      5.676870
  C      -4.103157     -6.421501      5.577810
  C      -4.928489     -6.712111      4.329049
  H      -4.691593     -6.786616      6.440999
  H      -3.162404     -7.011322      5.582014
  H      -5.977344     -6.437125      4.508211
  H      -4.896794     -7.784617      4.062434
  H      -7.103001     -4.499950      1.590353
  H      -7.261592     -5.214635      3.194805
  H      -4.920319     -5.386995      1.230372
  H      -5.898315     -6.736555      1.865526
  H      -1.409953     -5.411950      1.800126
  H      -2.918869     -4.982857      0.983778
  H      -2.534381     -6.595739      3.566980
  H      -3.235795     -7.174794      2.028576
  C      -0.533609     -2.954909      1.728431
  C      -1.949174     -2.732273      2.264284
  C      -2.871590     -2.060641      1.229336
  C      -2.584761     -0.566927      1.007254
  C      -3.695857      0.097582      0.241578
  C      -4.921440      0.366686      0.871619
  C      -5.988211      0.918132      0.171289
  C      -5.874234      1.225953     -1.196323
  C      -7.008332      1.809792     -1.941514
  C      -6.795383      2.743400     -2.971162
  C      -7.866569      3.293915     -3.672416
  C      -9.177152      2.925935     -3.359364
  C      -9.404665      2.000171     -2.338439
  C      -8.333214      1.447958     -1.639087
  C      -4.647157      0.959903     -1.826648
  C      -3.581416      0.406269     -1.119620
  C      -7.695799     -2.033399      2.257268
  C      -6.835901     -2.480850      3.442637
  C      -7.722496     -2.814804      4.663358
  C      -6.898372     -3.200212      5.893319
  C      -7.495191     -4.197379      6.841159
  C      -8.091911     -5.378816      6.371212
  C      -8.536326     -6.364343      7.244415
  C      -8.400491     -6.218321      8.636260
  C      -8.839072     -7.281442      9.560552
  C      -8.786852     -8.633551      9.176607
  C      -9.156880     -9.645464     10.060589
  C      -9.590353     -9.329521     11.350827
  C      -9.657676     -7.990700     11.742967
  C      -9.289010     -6.979864     10.858317
  C      -7.811357     -5.033908      9.110486
  C      -7.375911     -4.045778      8.230250
  C      -1.677105     -4.861904      6.839928
  C      -3.172946     -4.521429      6.881884
  C      -3.858745     -4.936326      8.208833
  C      -3.376984     -6.227311      8.896358
  C      -4.182307     -6.520252     10.133755
  C      -3.918363     -5.846286     11.335460
  C      -4.692751     -6.063377     12.471759
  C      -5.761810     -6.975847     12.452062
  C      -6.591851     -7.211828     13.651253
  C      -7.102972     -8.489407     13.935719
  C      -7.887841     -8.712278     15.064985
  C      -8.178205     -7.662436     15.939245
  C      -7.680693     -6.385909     15.667528
  C      -6.896959     -6.163673     14.536461
  C      -6.020696     -7.656625     11.252945
  C      -5.250109     -7.426118     10.116707
  H       0.090999     -3.474144      2.469413
  H      -0.056523     -1.989807      1.505819
  H      -0.530728     -3.543991      0.799662
  H      -1.875834     -2.035340      3.115032
  H      -3.901921     -2.157086      1.605890
  H      -2.837786     -2.593432      0.263964
  H      -1.624983     -0.419269      0.489247
  H      -2.490829     -0.088647      1.997809
  H      -5.036367      0.137286      1.933924
  H      -6.921354      1.136295      0.693147
  H      -5.776628      3.055973     -3.205167
  H      -7.677678      4.024331     -4.460614
  H     -10.015527      3.357662     -3.907221
  H     -10.423590      1.697292     -2.092433
  H      -8.518244      0.707689     -0.859118
  H      -4.537014      1.169357     -2.891838
  H      -2.642083      0.195869     -1.636160
  H      -8.465511     -2.775598      2.001696
  H      -7.074389     -1.856181      1.368397
  H      -8.215599     -1.095055      2.500191
  H      -6.186193     -1.635791      3.725560
  H      -8.412525     -3.627217      4.388188
  H      -8.356639     -1.940984      4.883338
  H      -6.554172     -2.307091      6.435839
  H      -5.966772     -3.663165      5.489135
  H      -8.215451     -5.531232      5.297167
  H      -9.014598     -7.259819      6.844453
  H      -8.413635     -8.891936      8.184539
  H      -9.090170    -10.688307      9.746395
  H      -9.868793    -10.120560     12.047868
  H     -10.000490     -7.731523     12.745522
  H      -9.355521     -5.937414     11.171963
  H      -7.659512     -4.902790     10.182912
  H      -6.894872     -3.147937      8.624677
  H      -1.234141     -4.468430      5.914409
  H      -1.148670     -4.416012      7.696353
  H      -1.496243     -5.945229      6.870706
  H      -3.253049     -3.425682      6.831131
  H      -3.719274     -4.113668      8.928944
  H      -4.944577     -4.995516      8.037949
  H      -2.317988     -6.114385      9.175723
  H      -3.427869     -7.083640      8.208174
  H      -3.081067     -5.145709     11.381520
  H      -4.449770     -5.541839     13.399059
  H      -6.868244     -9.317802     13.266276
  H      -8.267033     -9.714720     15.269679
  H      -8.790435     -7.837119     16.824792
  H      -7.911765     -5.555325     16.336276
  H      -6.530607     -5.159177     14.319080
  H      -6.861243     -8.347995     11.200517
  H      -5.493684     -7.950677      9.189772
  N      -3.799102     -2.179009      4.633614
  N      -3.532267     -0.971141      5.037236
  H      -2.795598     -0.782435      5.718020
  H      -4.047362     -0.161196      4.688050
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.778129408636
  N      -2.543740     -3.957654      2.803600
  C      -2.460671     -5.143245      1.968963
  C      -3.121862     -6.307366      2.686059
  N      -4.445886     -5.890481      3.197655
  C      -5.453733     -5.760674      2.118768
  C      -6.521404     -4.757120      2.515767
  N      -5.892212     -3.575897      3.097685
  Mo     -4.132940     -3.859928      4.039284
  N      -3.850278     -4.989344      5.673336
  C      -4.074132     -6.421451      5.574309
  C      -4.908656     -6.715436      4.333062
  H      -4.651767     -6.793803      6.441786
  H      -3.127975     -7.002513      5.568949
  H      -5.955405     -6.437922      4.519751
  H      -4.881474     -7.789380      4.070598
  H      -7.100906     -4.509522      1.607126
  H      -7.247444     -5.223879      3.212767
  H      -4.919509     -5.394109      1.232856
  H      -5.892575     -6.744879      1.872112
  H      -1.410184     -5.424735      1.770231
  H      -2.927201     -4.993094      0.971499
  H      -2.518898     -6.600934      3.554686
  H      -3.229093     -7.185274      2.022974
  C      -0.523820     -2.967888      1.701100
  C      -1.937497     -2.745041      2.242105
  C      -2.863326     -2.074731      1.209529
  C      -2.570770     -0.583328      0.978949
  C      -3.689570      0.086378      0.229554
  C      -4.904670      0.360692      0.876959
  C      -5.979769      0.914317      0.191716
  C      -5.885467      1.219768     -1.177899
  C      -7.029380      1.803988     -1.907604
  C      -6.829969      2.724405     -2.951746
  C      -7.910322      3.274633     -3.638612
  C      -9.217132      2.919827     -3.296655
  C      -9.431437      2.007357     -2.261232
  C      -8.350905      1.455370     -1.576251
  C      -4.668113      0.949830     -1.825156
  C      -3.594061      0.393709     -1.133254
  C      -7.670945     -2.032969      2.259875
  C      -6.814308     -2.484398      3.446139
  C      -7.701509     -2.813352      4.666345
  C      -6.875961     -3.193868      5.896520
  C      -7.474150     -4.185300      6.849818
  C      -8.066135     -5.371380      6.386241
  C      -8.511972     -6.351288      7.264721
  C      -8.382009     -6.195631      8.656098
  C      -8.825444     -7.252231      9.585913
  C      -8.785677     -8.605946      9.206675
  C      -9.163830     -9.611571     10.094124
  C      -9.592759     -9.287778     11.383658
  C      -9.646980     -7.947421     11.771703
  C      -9.270378     -6.942998     10.883524
  C      -7.796751     -5.006853      9.123675
  C      -7.360324     -4.024077      8.238143
  C      -1.676852     -4.825965      6.859331
  C      -3.177863     -4.507916      6.884256
  C      -3.871884     -4.932154      8.203505
  C      -3.375769     -6.213376      8.898210
  C      -4.187318     -6.516247     10.128842
  C      -3.959855     -5.820771     11.325439
  C      -4.744098     -6.046298     12.452994
  C      -5.785538     -6.990097     12.430202
  C      -6.627067     -7.233574     13.619698
  C      -7.104946     -8.521339     13.915086
  C      -7.904462     -8.750495     15.032482
  C      -8.243884     -7.696592     15.883591
  C      -7.778226     -6.410407     15.602020
  C      -6.978771     -6.182229     14.483421
  C      -6.007697     -7.692257     11.235885
  C      -5.228119     -7.452588     10.107919
  H       0.105409     -3.479244      2.443439
  H      -0.050408     -2.003599      1.467845
  H      -0.523512     -3.564458      0.777216
  H      -1.860681     -2.046357      3.090878
  H      -3.891799     -2.164462      1.592827
  H      -2.838736     -2.611982      0.246487
  H      -1.618248     -0.442652      0.446102
  H      -2.457770     -0.103626      1.966844
  H      -5.004846      0.133045      1.941021
  H      -6.904057      1.135876      0.727365
  H      -5.814073      3.027837     -3.208434
  H      -7.731320      3.994779     -4.438373
  H     -10.062693      3.351384     -3.833322
  H     -10.447469      1.714400     -1.992620
  H      -8.526801      0.724423     -0.785633
  H      -4.572495      1.156724     -2.892122
  H      -2.663242      0.179775     -1.663406
  H      -8.443429     -2.771893      2.003548
  H      -7.047967     -1.858107      1.371860
  H      -8.187324     -1.092750      2.502373
  H      -6.158212     -1.644085      3.728120
  H      -8.390310     -3.627631      4.394051
  H      -8.337617     -1.940159      4.883177
  H      -6.529157     -2.298451      6.433524
  H      -5.945456     -3.661678      5.493948
  H      -8.185356     -5.531725      5.312980
  H      -8.988062     -7.249530      6.868853
  H      -8.415533     -8.871186      8.215467
  H      -9.107083    -10.655879      9.783072
  H      -9.876649    -10.074013     12.083808
  H      -9.984215     -7.682220     12.774461
  H      -9.328406     -5.899293     11.194090
  H      -7.649054     -4.867250     10.195492
  H      -6.882744     -3.122559      8.628081
  H      -1.227478     -4.418509      5.943126
  H      -1.165964     -4.380064      7.726234
  H      -1.480869     -5.906735      6.883571
  H      -3.274371     -3.413804      6.830322
  H      -3.755299     -4.106556      8.924298
  H      -4.954498     -5.008820      8.021005
  H      -2.321133     -6.082137      9.186011
  H      -3.405862     -7.072456      8.212317
  H      -3.144065     -5.095619     11.374334
  H      -4.529158     -5.506874     13.376850
  H      -6.833396     -9.352380     13.263395
  H      -8.257799     -9.760536     15.245513
  H      -8.868387     -7.875892     16.759495
  H      -8.046789     -5.577082     16.252989
  H      -6.638792     -5.170535     14.257304
  H      -6.828850     -8.406554     11.178633
  H      -5.443507     -7.994127      9.183876
  N      -3.769764     -2.178656      4.610082
  N      -3.488326     -0.967694      4.994909
  H      -2.751992     -0.779541      5.675976
  H      -3.973825     -0.156171      4.609490
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.779055700971
  N      -2.526248     -3.970144      2.786894
  C      -2.456397     -5.152598      1.948620
  C      -3.110686     -6.316469      2.671611
  N      -4.431884     -5.903192      3.189692
  C      -5.444421     -5.769628      2.117963
  C      -6.510900     -4.768767      2.524037
  N      -5.878751     -3.590343      3.103714
  Mo     -4.113157     -3.869241      4.030208
  N      -3.840274     -4.994262      5.667146
  C      -4.045306     -6.427832      5.564140
  C      -4.887991     -6.723702      4.329495
  H      -4.610185     -6.812177      6.434858
  H      -3.092064     -6.996905      5.546386
  H      -5.932532     -6.443932      4.523960
  H      -4.865292     -7.798831      4.069993
  H      -7.097172     -4.519517      1.620140
  H      -7.231969     -5.238310      3.224704
  H      -4.916083     -5.398545      1.230644
  H      -5.883520     -6.753349      1.868850
  H      -1.409132     -5.436669      1.735684
  H      -2.934312     -5.000071      0.956882
  H      -2.501447     -6.608185      3.536357
  H      -3.218539     -7.195733      2.009897
  C      -0.510565     -2.980130      1.677825
  C      -1.923185     -2.758479      2.222657
  C      -2.851176     -2.088166      1.192080
  C      -2.550981     -0.599496      0.952919
  C      -3.678463      0.077926      0.224130
  C      -4.880622      0.358098      0.892410
  C      -5.965309      0.915257      0.225908
  C      -5.894676      1.219115     -1.145488
  C      -7.050230      1.803942     -1.856093
  C      -6.868045      2.709325     -2.916430
  C      -7.959332      3.259049     -3.585758
  C      -9.260616      2.919061     -3.210051
  C      -9.458103      2.021757     -2.158386
  C      -8.366724      1.470229     -1.490918
  C      -4.689191      0.945296     -1.813007
  C      -3.605509      0.385413     -1.139885
  C      -7.640829     -2.031878      2.260300
  C      -6.791680     -2.491698      3.448842
  C      -7.683469     -2.818731      4.664665
  C      -6.859850     -3.197809      5.896215
  C      -7.462933     -4.187919      6.848170
  C      -8.043031     -5.378778      6.382611
  C      -8.491804     -6.358507      7.259343
  C      -8.376895     -6.198825      8.651525
  C      -8.824898     -7.255937      9.578979
  C      -8.790779     -8.608791      9.196635
  C      -9.176436     -9.614838     10.080099
  C      -9.606224     -9.292622     11.369461
  C      -9.653236     -7.953403     11.761497
  C      -9.269891     -6.948680     10.876950
  C      -7.803830     -5.004986      9.120910
  C      -7.364761     -4.022052      8.236966
  C      -1.683073     -4.798157      6.878096
  C      -3.188476     -4.501418      6.884657
  C      -3.891260     -4.933437      8.196164
  C      -3.386931     -6.207325      8.897599
  C      -4.197608     -6.507749     10.129194
  C      -3.990890     -5.789076     11.315589
  C      -4.778051     -6.011618     12.441463
  C      -5.801138     -6.975346     12.427384
  C      -6.647955     -7.214346     13.613681
  C      -7.103331     -8.505645     13.927581
  C      -7.913278     -8.730034     15.038105
  C      -8.286803     -7.667327     15.863264
  C      -7.842218     -6.377805     15.564281
  C      -7.031191     -6.154712     14.453234
  C      -6.003002     -7.699616     11.242859
  C      -5.220267     -7.463561     10.116578
  H       0.122888     -3.482856      2.422224
  H      -0.041653     -2.016337      1.434178
  H      -0.511221     -3.584293      0.759001
  H      -1.843944     -2.059143      3.070326
  H      -3.877964     -2.169957      1.581690
  H      -2.836156     -2.629746      0.231437
  H      -1.607668     -0.467333      0.402138
  H      -2.414208     -0.119362      1.937639
  H      -4.963307      0.131376      1.958074
  H      -6.878630      1.140411      0.778217
  H      -5.856412      3.002516     -3.199782
  H      -7.792929      3.967397     -4.398549
  H     -10.114738      3.350226     -3.733106
  H     -10.469849      1.739975     -1.863299
  H      -8.531064      0.749845     -0.688414
  H      -4.610843      1.150194     -2.881623
  H      -2.685147      0.167895     -1.686392
  H      -8.415616     -2.766262      1.998319
  H      -7.013217     -1.856892      1.375843
  H      -8.154053     -1.090348      2.503831
  H      -6.128930     -1.658061      3.734483
  H      -8.369452     -3.634736      4.390801
  H      -8.323136     -1.947494      4.878881
  H      -6.513160     -2.301820      6.432237
  H      -5.928970     -3.669158      5.496500
  H      -8.149995     -5.543324      5.308820
  H      -8.959089     -7.259849      6.860574
  H      -8.418960     -8.873673      8.206127
  H      -9.124705    -10.658430      9.766040
  H      -9.894775    -10.079308     12.067059
  H      -9.987903     -7.689645     12.765556
  H      -9.323530     -5.906006     11.191126
  H      -7.666799     -4.860944     10.193400
  H      -6.896415     -3.116815      8.629152
  H      -1.226526     -4.375185      5.972695
  H      -1.190375     -4.354855      7.756660
  H      -1.472727     -5.876324      6.893803
  H      -3.300049     -3.409107      6.826740
  H      -3.793350     -4.106261      8.917925
  H      -4.970767     -5.022100      8.003112
  H      -2.333213     -6.066845      9.184582
  H      -3.410037     -7.070847      8.217217
  H      -3.189588     -5.047720     11.357699
  H      -4.579016     -5.453778     13.357788
  H      -6.807282     -9.342959     13.295086
  H      -8.249291     -9.742767     15.265457
  H      -8.920494     -7.842577     16.733255
  H      -8.136624     -5.538045     16.195355
  H      -6.709113     -5.140637     14.212508
  H      -6.813877     -8.426121     11.189787
  H      -5.419814     -8.022499      9.199498
  N      -3.741461     -2.180457      4.585719
  N      -3.443381     -0.966530      4.949114
  H      -2.703458     -0.779897      5.626491
  H      -3.876076     -0.155708      4.504439
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.779722311981
  N      -2.513979     -3.979417      2.773881
  C      -2.452663     -5.160915      1.934420
  C      -3.101034     -6.324133      2.663196
  N      -4.420310     -5.913296      3.186564
  C      -5.437492     -5.779879      2.120396
  C      -6.503613     -4.780923      2.531998
  N      -5.869666     -3.602732      3.107582
  Mo     -4.099002     -3.875804      4.023031
  N      -3.831232     -4.994609      5.663627
  C      -4.022529     -6.429724      5.560503
  C      -4.870265     -6.730042      4.330877
  H      -4.578249     -6.821226      6.433886
  H      -3.064065     -6.989679      5.534962
  H      -5.913532     -6.449749      4.530786
  H      -4.849273     -7.806371      4.075209
  H      -7.095524     -4.532727      1.631455
  H      -7.220208     -5.251872      3.236629
  H      -4.914598     -5.406605      1.230859
  H      -5.876331     -6.764000      1.871679
  H      -1.407671     -5.446454      1.711596
  H      -2.938984     -5.008250      0.946748
  H      -2.486328     -6.612719      3.525142
  H      -3.209018     -7.205349      2.003747
  C      -0.501621     -2.991133      1.657424
  C      -1.912773     -2.768984      2.206519
  C      -2.843044     -2.098903      1.177746
  C      -2.536416     -0.612857      0.929779
  C      -3.670501      0.070183      0.216710
  C      -4.861616      0.357584      0.901497
  C      -5.953293      0.918126      0.249436
  C      -5.901567      1.218582     -1.123666
  C      -7.065621      1.804619     -1.819455
  C      -6.896605      2.700280     -2.890326
  C      -7.995932      3.250332     -3.546091
  C      -9.292643      2.920475     -3.146275
  C      -9.477244      2.032969     -2.083994
  C      -8.377858      1.481197     -1.430013
  C      -4.706378      0.938928     -1.807291
  C      -3.615622      0.375603     -1.148641
  C      -7.622858     -2.037315      2.258587
  C      -6.777451     -2.499486      3.449026
  C      -7.671325     -2.823486      4.663475
  C      -6.847474     -3.198393      5.895999
  C      -7.452667     -4.184536      6.851023
  C      -8.025971     -5.380131      6.389417
  C      -8.476952     -6.355922      7.269448
  C      -8.370713     -6.188032      8.661460
  C      -8.820302     -7.241761      9.592418
  C      -8.789950     -8.595761      9.213852
  C      -9.177158     -9.598622     10.100309
  C      -9.603813     -9.272144     11.389576
  C      -9.646017     -7.931896     11.778476
  C      -9.262080     -6.930459     10.890520
  C      -7.804842     -4.989195      9.126624
  C      -7.364267     -4.009894      8.239350
  C      -1.684943     -4.770544      6.890481
  C      -3.193844     -4.492281      6.885100
  C      -3.901047     -4.931599      8.191465
  C      -3.385389     -6.197208      8.899501
  C      -4.199173     -6.502198     10.127939
  C      -4.018494     -5.766910     11.308387
  C      -4.812567     -5.993254     12.428669
  C      -5.816281     -6.977240     12.414879
  C      -6.673016     -7.218141     13.593601
  C      -7.107730     -8.514032     13.917617
  C      -7.931162     -8.740014     15.017889
  C      -8.339679     -7.674108     15.822132
  C      -7.915045     -6.380104     15.513562
  C      -7.089992     -6.155558     14.413112
  C      -5.991392     -7.718493     11.236576
  C      -5.201872     -7.478852     10.115774
  H       0.135140     -3.488513      2.402593
  H      -0.035306     -2.028029      1.406116
  H      -0.504486     -3.600639      0.742092
  H      -1.830253     -2.068454      3.052644
  H      -3.868110     -2.173753      1.573331
  H      -2.836225     -2.644874      0.219518
  H      -1.600947     -0.488709      0.364015
  H      -2.380043     -0.131108      1.910908
  H      -4.930451      0.133206      1.968705
  H      -6.857254      1.148254      0.814875
  H      -5.888510      2.986338     -3.192886
  H      -7.839201      3.950944     -4.367503
  H     -10.153055      3.351820     -3.658822
  H     -10.485416      1.758960     -1.769865
  H      -8.533325      0.767719     -0.619619
  H      -4.641888      1.140731     -2.877419
  H      -2.704096      0.153434     -1.707994
  H      -8.398826     -2.769918      1.994883
  H      -6.992790     -1.863634      1.375653
  H      -8.134523     -1.094725      2.501326
  H      -6.111190     -1.668999      3.735135
  H      -8.354970     -3.641941      4.390828
  H      -8.313834     -1.953592      4.874903
  H      -6.501558     -2.300239      6.428839
  H      -5.916292     -3.672291      5.498610
  H      -8.125644     -5.551709      5.316016
  H      -8.938917     -7.260861      6.872698
  H      -8.419347     -8.864596      8.223936
  H      -9.128746    -10.643130      9.788670
  H      -9.892712    -10.056345     12.089879
  H      -9.975950     -7.664939     12.783294
  H      -9.312174     -5.887118     11.202989
  H      -7.674053     -4.837748     10.198869
  H      -6.901711     -3.100586      8.629024
  H      -1.225596     -4.336431      5.991805
  H      -1.205281     -4.327215      7.776247
  H      -1.461841     -5.846294      6.900974
  H      -3.318341     -3.401614      6.824157
  H      -3.821094     -4.102168      8.912945
  H      -4.977575     -5.034657      7.990003
  H      -2.334454     -6.043675      9.190323
  H      -3.395684     -7.063643      8.222597
  H      -3.233157     -5.008621     11.350037
  H      -4.634356     -5.421285     13.340602
  H      -6.785801     -9.353445     13.300669
  H      -8.251060     -9.756168     15.253222
  H      -8.984572     -7.850418     16.683677
  H      -8.236263     -5.538155     16.128487
  H      -6.784252     -5.138378     14.164147
  H      -6.788654     -8.460051     11.182382
  H      -5.380710     -8.051221      9.202693
  N      -3.724095     -2.180421      4.564026
  N      -3.416154     -0.963536      4.909736
  H      -2.661748     -0.777163      5.571232
  H      -3.797956     -0.159361      4.409549
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.780430585782
  N      -2.496617     -3.988502      2.761891
  C      -2.441009     -5.169044      1.921281
  C      -3.084120     -6.332188      2.654272
  N      -4.402950     -5.924554      3.179987
  C      -5.422405     -5.791824      2.116894
  C      -6.489952     -4.795769      2.531908
  N      -5.856611     -3.617386      3.105559
  Mo     -4.082482     -3.883457      4.013573
  N      -3.822351     -4.996446      5.657892
  C      -3.999973     -6.433080      5.554460
  C      -4.849236     -6.738255      4.327493
  H      -4.548801     -6.831293      6.429158
  H      -3.036393     -6.983928      5.523851
  H      -5.891982     -6.458204      4.530039
  H      -4.828441     -7.815664      4.075475
  H      -7.085544     -4.548738      1.633447
  H      -7.203302     -5.269064      3.238554
  H      -4.903127     -5.415686      1.226522
  H      -5.859605     -6.776617      1.867297
  H      -1.397653     -5.455150      1.690861
  H      -2.933719     -5.016522      0.936710
  H      -2.465676     -6.617157      3.514789
  H      -3.190173     -7.215363      1.996808
  C      -0.487564     -2.999934      1.639290
  C      -1.897606     -2.778672      2.192232
  C      -2.830613     -2.109004      1.165562
  C      -2.519640     -0.625062      0.909962
  C      -3.661942      0.063081      0.215205
  C      -4.840860      0.355752      0.918686
  C      -5.941006      0.919212      0.283626
  C      -5.910880      1.217717     -1.090649
  C      -7.084935      1.804647     -1.768832
  C      -6.932041      2.692314     -2.848884
  C      -8.040855      3.242482     -3.488403
  C      -9.331498      2.920795     -3.063037
  C      -9.500258      2.041333     -1.991443
  C      -8.391414      1.489528     -1.353642
  C      -4.727193      0.934102     -1.792630
  C      -3.627843      0.367806     -1.151009
  C      -7.600831     -2.046625      2.247917
  C      -6.761432     -2.510790      3.441943
  C      -7.659928     -2.833293      4.652842
  C      -6.838537     -3.203539      5.888353
  C      -7.446980     -4.187166      6.844222
  C      -8.008899     -5.388788      6.384430
  C      -8.462902     -6.361919      7.265883
  C      -8.371586     -6.185504      8.657998
  C      -8.825738     -7.236241      9.590584
  C      -8.792082     -8.591747      9.217638
  C      -9.185451     -9.591483     10.104978
  C      -9.621326     -9.260433     11.389947
  C      -9.666080     -7.918816     11.773724
  C      -9.276298     -6.920641     10.884655
  C      -7.817405     -4.980448      9.121095
  C      -7.373640     -4.003893      8.232274
  C      -1.688001     -4.749204      6.902029
  C      -3.199378     -4.485368      6.883439
  C      -3.912673     -4.929061      8.184662
  C      -3.392172     -6.189530      8.898194
  C      -4.206954     -6.493230     10.126340
  C      -4.040149     -5.745369     11.300933
  C      -4.836912     -5.971073     12.419453
  C      -5.829118     -6.966771     12.409838
  C      -6.690108     -7.206157     13.585744
  C      -7.110717     -8.503953     13.920557
  C      -7.941407     -8.728460     15.015690
  C      -8.371974     -7.658959     15.803534
  C      -7.960489     -6.363106     15.484926
  C      -7.127540     -6.140156     14.390032
  C      -5.990664     -7.720070     11.237209
  C      -5.198474     -7.481241     10.118063
  H       0.152533     -3.492202      2.385003
  H      -0.024416     -2.037019      1.381402
  H      -0.491857     -3.613961      0.726952
  H      -1.812576     -2.077283      3.037186
  H      -3.853818     -2.178464      1.566982
  H      -2.831270     -2.658614      0.209416
  H      -1.593204     -0.507139      0.328267
  H      -2.342998     -0.142683      1.887495
  H      -4.893756      0.132603      1.987153
  H      -6.834641      1.152822      0.863815
  H      -5.928658      2.972702     -3.171729
  H      -7.896116      3.936722     -4.317433
  H     -10.199333      3.352148     -3.562969
  H     -10.503659      1.773564     -1.657193
  H      -8.535674      0.781653     -0.536292
  H      -4.678742      1.134002     -2.863963
  H      -2.726123      0.142457     -1.724854
  H      -8.376529     -2.778161      1.980236
  H      -6.966417     -1.873014      1.368097
  H      -8.112545     -1.103688      2.489225
  H      -6.093389     -1.682783      3.730509
  H      -8.339705     -3.654810      4.379478
  H      -8.306638     -1.965483      4.860214
  H      -6.495882     -2.303078      6.419356
  H      -5.905750     -3.678635      5.495287
  H      -8.096867     -5.567432      5.311147
  H      -8.916157     -7.271331      6.869379
  H      -8.413948     -8.864626      8.231674
  H      -9.134793    -10.637118      9.797385
  H      -9.914686    -10.042147     12.091237
  H     -10.001331     -7.648390     12.775928
  H      -9.328936     -5.876398     11.193615
  H      -7.697765     -4.821231     10.193498
  H      -6.920400     -3.089559      8.621184
  H      -1.224373     -4.306354      6.009835
  H      -1.220769     -4.306121      7.794559
  H      -1.454987     -5.822974      6.908960
  H      -3.333840     -3.396196      6.818565
  H      -3.845645     -4.098361      8.906076
  H      -4.986721     -5.040651      7.975429
  H      -2.342168     -6.030063      9.189499
  H      -3.397650     -7.058904      8.225048
  H      -3.263891     -4.977605     11.339402
  H      -4.669527     -5.389039     13.327091
  H      -6.772507     -9.345949     13.315901
  H      -8.250405     -9.746034     15.259440
  H      -9.023212     -7.833978     16.660598
  H      -8.298365     -5.518615     16.087364
  H      -6.832740     -5.121799     14.132686
  H      -6.781022     -8.469294     11.184955
  H      -5.366503     -8.063219      9.208974
  N      -3.706983     -2.181275      4.540659
  N      -3.391109     -0.961155      4.869387
  H      -2.612928     -0.779174      5.504441
  H      -3.709570     -0.171843      4.304688
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.781037731349
  N      -2.486267     -3.993475      2.754120
  C      -2.435191     -5.173548      1.912569
  C      -3.074600     -6.336484      2.648627
  N      -4.392777     -5.930574      3.176925
  C      -5.414820     -5.797912      2.116718
  C      -6.483080     -4.803914      2.535366
  N      -5.849628     -3.625486      3.107711
  Mo     -4.072183     -3.887062      4.008754
  N      -3.817304     -4.996259      5.655334
  C      -3.985269     -6.434136      5.551565
  C      -4.835978     -6.742621      4.326742
  H      -4.528794     -6.837330      6.427245
  H      -3.018062     -6.978346      5.516751
  H      -5.878254     -6.462768      4.531794
  H      -4.815389     -7.820731      4.077120
  H      -7.081940     -4.557423      1.638920
  H      -7.193564     -5.279184      3.243797
  H      -4.898896     -5.419378      1.225435
  H      -5.851173     -6.783035      1.866490
  H      -1.393227     -5.460354      1.676271
  H      -2.932836     -5.020940      0.930454
  H      -2.453013     -6.618952      3.507780
  H      -3.179764     -7.221010      1.992611
  C      -0.479704     -3.005684      1.625854
  C      -1.888799     -2.784419      2.181743
  C      -2.823706     -2.115879      1.155838
  C      -2.509319     -0.633834      0.892915
  C      -3.656650      0.057541      0.209637
  C      -4.826879      0.355938      0.925261
  C      -5.932032      0.921874      0.301068
  C      -5.916272      1.217323     -1.074219
  C      -7.096302      1.805488     -1.741100
  C      -6.953430      2.687037     -2.827681
  C      -8.067933      3.237976     -3.456740
  C      -9.354632      2.923184     -3.014338
  C      -9.513552      2.049857     -1.936137
  C      -8.399023      1.497388     -1.308722
  C      -4.740832      0.928739     -1.788215
  C      -3.636347      0.360025     -1.157439
  C      -7.587847     -2.050737      2.244822
  C      -6.752247     -2.516398      3.441026
  C      -7.653707     -2.837647      4.649900
  C      -6.833603     -3.204577      5.887308
  C      -7.444213     -4.185846      6.844472
  C      -7.998906     -5.391713      6.386987
  C      -8.454845     -6.362438      7.270268
  C      -8.372671     -6.179531      8.662239
  C      -8.827850     -7.228286      9.596916
  C      -8.791803     -8.584897      9.228003
  C      -9.186069     -9.582732     10.117236
  C      -9.624663     -9.248710     11.400535
  C      -9.671048     -7.906081     11.780728
  C      -9.281072     -6.909879     10.889426
  C      -7.826256     -4.969958      9.122810
  C      -7.380824     -3.995737      8.232108
  C      -1.691249     -4.730993      6.911205
  C      -3.204600     -4.479337      6.884000
  C      -3.920982     -4.927963      8.181618
  C      -3.393055     -6.182676      8.899988
  C      -4.209154     -6.488590     10.126843
  C      -4.058338     -5.730157     11.296895
  C      -4.858598     -5.958033     12.412589
  C      -5.837924     -6.966530     12.404789
  C      -6.704375     -7.206978     13.576544
  C      -7.110494     -8.507269     13.919711
  C      -7.948991     -8.732859     15.008790
  C      -8.402394     -7.661859     15.781817
  C      -8.004780     -6.363536     15.455355
  C      -7.163650     -6.139558     14.366775
  C      -5.982995     -7.730722     11.236961
  C      -5.187667     -7.489580     10.120394
  H       0.162879     -3.493943      2.372146
  H      -0.018785     -2.043105      1.362549
  H      -0.485341     -3.623578      0.716058
  H      -1.801529     -2.081563      3.025117
  H      -3.845626     -2.181020      1.561299
  H      -2.829414     -2.669219      0.201840
  H      -1.589244     -0.521470      0.300090
  H      -2.318456     -0.149717      1.867133
  H      -4.869340      0.134955      1.994708
  H      -6.818246      1.159563      0.890952
  H      -5.953117      2.962537     -3.164126
  H      -7.930608      3.927304     -4.291199
  H     -10.226913      3.355062     -3.506149
  H     -10.513843      1.787438     -1.588383
  H      -8.536465      0.793909     -0.486360
  H      -4.703025      1.125984     -2.860513
  H      -2.741554      0.131014     -1.740720
  H      -8.363533     -2.781486      1.974550
  H      -6.950648     -1.877127      1.366973
  H      -8.099404     -1.107506      2.485492
  H      -6.082919     -1.690169      3.731180
  H      -8.330922     -3.661369      4.376384
  H      -8.303167     -1.971200      4.854621
  H      -6.493255     -2.302342      6.416750
  H      -5.899952     -3.680691      5.497014
  H      -8.079141     -5.575889      5.313981
  H      -8.902071     -7.275279      6.874704
  H      -8.410856     -8.860460      8.243799
  H      -9.133833    -10.629176      9.812448
  H      -9.918245    -10.028883     12.103556
  H     -10.006723     -7.633426     12.782254
  H      -9.335115     -5.865003     11.196120
  H      -7.713279     -4.804949     10.195096
  H      -6.933679     -3.077782      8.619687
  H      -1.225651     -4.280555      6.023791
  H      -1.233116     -4.288281      7.808678
  H      -1.449805     -5.803041      6.914601
  H      -3.347483     -3.391416      6.817106
  H      -3.865997     -4.095887      8.902567
  H      -4.992741     -5.049319      7.966563
  H      -2.344726     -6.014900      9.192970
  H      -3.391071     -7.054275      8.229698
  H      -3.292588     -4.951759     11.333870
  H      -4.704167     -5.366917     13.316731
  H      -6.755084     -9.350276     13.326285
  H      -8.246699     -9.752271     15.259114
  H      -9.060204     -7.837654     16.633775
  H      -8.360064     -5.518085     16.046439
  H      -6.880202     -5.119607     14.102769
  H      -6.764333     -8.489537     11.185343
  H      -5.343083     -8.080041      9.214464
  N      -3.695437     -2.180091      4.525006
  N      -3.372031     -0.957334      4.840262
  H      -2.566499     -0.786514      5.444452
  H      -3.624430     -0.189476      4.214710
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.781760754016
  N      -2.476103     -3.987544      2.749851
  C      -2.433143     -5.164407      1.902579
  C      -3.069392     -6.328983      2.637922
  N      -4.385319     -5.924368      3.173000
  C      -5.412270     -5.784611      2.118396
  C      -6.479360     -4.793770      2.548705
  N      -5.843185     -3.619054      3.125107
  Mo     -4.059755     -3.882355      4.012013
  N      -3.811147     -4.995736      5.654991
  C      -3.970531     -6.434573      5.544795
  C      -4.824942     -6.739851      4.322181
  H      -4.506973     -6.846836      6.420537
  H      -2.999978     -6.972113      5.500777
  H      -5.865892     -6.459403      4.533091
  H      -4.806721     -7.817591      4.070269
  H      -7.083356     -4.542268      1.657126
  H      -7.185683     -5.274552      3.257861
  H      -4.901466     -5.399011      1.227158
  H      -5.849578     -6.768057      1.862851
  H      -1.393735     -5.452818      1.656692
  H      -2.937757     -5.006895      0.924752
  H      -2.443272     -6.613021      3.493430
  H      -3.175898     -7.212187      1.980133
  C      -0.473581     -2.998809      1.614598
  C      -1.881911     -2.778622      2.173663
  C      -2.819331     -2.114376      1.146629
  C      -2.502216     -0.635178      0.870076
  C      -3.653299      0.055716      0.192222
  C      -4.816873      0.362964      0.915216
  C      -5.925582      0.928019      0.296154
  C      -5.920719      1.213622     -1.081477
  C      -7.105278      1.798951     -1.743208
  C      -6.970158      2.669361     -2.839998
  C      -8.089019      3.217140     -3.464541
  C      -9.372724      2.910124     -3.007575
  C      -9.524054      2.047845     -1.919177
  C      -8.405131      1.498736     -1.296153
  C      -4.751470      0.917053     -1.802827
  C      -3.643270      0.349396     -1.177097
  C      -7.573424     -2.032843      2.266107
  C      -6.741483     -2.507338      3.461564
  C      -7.645735     -2.831809      4.667703
  C      -6.826325     -3.201298      5.905120
  C      -7.440388     -4.182937      6.860131
  C      -7.986515     -5.392159      6.400876
  C      -8.447203     -6.362436      7.282591
  C      -8.378985     -6.175777      8.675027
  C      -8.839628     -7.223936      9.608315
  C      -8.798531     -8.581354      9.242195
  C      -9.198826     -9.578508     10.129860
  C      -9.648115     -9.243079     11.409225
  C      -9.698697     -7.899787     11.787103
  C      -9.303465     -6.904344     10.896915
  C      -7.841655     -4.962580      9.137130
  C      -7.391175     -3.988950      8.247891
  C      -1.692663     -4.720582      6.923131
  C      -3.207552     -4.478748      6.888873
  C      -3.926837     -4.936199      8.181544
  C      -3.394198     -6.189414      8.899473
  C      -4.209217     -6.497425     10.126827
  C      -4.068707     -5.731284     11.293379
  C      -4.869972     -5.961052     12.408229
  C      -5.839458     -6.979197     12.403244
  C      -6.709231     -7.220065     13.572661
  C      -7.103429     -8.522090     13.923716
  C      -7.948541     -8.747979     15.007928
  C      -8.421025     -7.675433     15.767672
  C      -8.034221     -6.375408     15.434161
  C      -7.185994     -6.151207     14.350787
  C      -5.973832     -7.751439     11.239257
  C      -5.177978     -7.508144     10.123170
  H       0.172491     -3.480858      2.362128
  H      -0.016544     -2.036262      1.343990
  H      -0.480025     -3.622249      0.708435
  H      -1.792689     -2.072770      3.014174
  H      -3.840062     -2.174569      1.556002
  H      -2.829223     -2.674927      0.196808
  H      -1.587798     -0.531026      0.266935
  H      -2.298768     -0.144199      1.838763
  H      -4.852057      0.149172      1.986414
  H      -6.805944      1.172272      0.892275
  H      -5.972290      2.939326     -3.188399
  H      -7.957348      3.897645     -4.307297
  H     -10.248402      3.339381     -3.495939
  H     -10.521920      1.791545     -1.559660
  H      -8.537565      0.803363     -0.465945
  H      -4.721505      1.106289     -2.876935
  H      -2.753744      0.114345     -1.766266
  H      -8.350496     -2.760248      1.990012
  H      -6.933765     -1.855717      1.390617
  H      -8.083124     -1.089726      2.511574
  H      -6.069402     -1.685557      3.757120
  H      -8.320885     -3.656436      4.390931
  H      -8.297373     -1.967255      4.873913
  H      -6.487765     -2.299561      6.436513
  H      -5.892913     -3.678040      5.514978
  H      -8.055741     -5.579544      5.327519
  H      -8.887440     -7.277711      6.884506
  H      -8.408835     -8.858578      8.261727
  H      -9.143037    -10.625446      9.826923
  H      -9.946062    -10.022643     12.111320
  H     -10.040383     -7.626144     12.786494
  H      -9.361140     -5.859177     11.202368
  H      -7.738996     -4.793689     10.209957
  H      -6.951744     -3.067959      8.637449
  H      -1.224810     -4.258537      6.042744
  H      -1.242825     -4.283712      7.827755
  H      -1.444419     -5.791304      6.917141
  H      -3.357318     -3.391679      6.824220
  H      -3.881150     -4.105869      8.905303
  H      -4.996712     -5.063906      7.960982
  H      -2.345862     -6.018634      9.191191
  H      -3.391010     -7.061454      8.229633
  H      -3.311081     -4.944679     11.328088
  H      -4.724285     -5.363078     13.309490
  H      -6.733773     -9.366154     13.340228
  H      -8.237191     -9.768626     15.264360
  H      -9.084662     -7.851385     16.615254
  H      -8.403712     -5.528990     16.015321
  H      -6.911668     -5.130205     14.080639
  H      -6.748747     -8.517065     11.189382
  H      -5.325373     -8.104625      9.219681
  N      -3.677467     -2.173620      4.522380
  N      -3.342852     -0.948264      4.828882
  H      -2.508709     -0.798266      5.401726
  H      -3.525870     -0.206134      4.147796
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.782709366365
  N      -2.452575     -3.988981      2.734925
  C      -2.419786     -5.162492      1.879863
  C      -3.051629     -6.329329      2.614635
  N      -4.364207     -5.925191      3.160723
  C      -5.399520     -5.779232      2.113695
  C      -6.465827     -4.792773      2.558319
  N      -5.826625     -3.620933      3.138551
  Mo     -4.034220     -3.883600      4.006315
  N      -3.794829     -4.999705      5.645991
  C      -3.941303     -6.441061      5.530764
  C      -4.797555     -6.746669      4.309806
  H      -4.469192     -6.864002      6.406257
  H      -2.965389     -6.967957      5.477368
  H      -5.837831     -6.468480      4.527458
  H      -4.778675     -7.824029      4.056156
  H      -7.077034     -4.536757      1.673044
  H      -7.165693     -5.280715      3.269365
  H      -4.896854     -5.385041      1.221376
  H      -5.837477     -6.761203      1.853275
  H      -1.383911     -5.452863      1.621442
  H      -2.933753     -4.998379      0.907989
  H      -2.418272     -6.614566      3.464830
  H      -3.160475     -7.211170      1.955292
  C      -0.456938     -3.002299      1.582525
  C      -1.861155     -2.780845      2.152997
  C      -2.806196     -2.118417      1.130813
  C      -2.484266     -0.644075      0.834025
  C      -3.644810      0.048569      0.173471
  C      -4.791149      0.373093      0.916966
  C      -5.908655      0.939946      0.314432
  C      -5.930812      1.209908     -1.066562
  C      -7.125718      1.794521     -1.710941
  C      -7.008456      2.652816     -2.819790
  C      -8.137298      3.199204     -3.428556
  C      -9.413671      2.902508     -2.943648
  C      -9.547335      2.052235     -1.842973
  C      -8.418339      1.504936     -1.235508
  C      -4.778203      0.897171     -1.808456
  C      -3.660874      0.328055     -1.199237
  C      -7.548931     -2.023987      2.280666
  C      -6.721996     -2.506340      3.476750
  C      -7.631142     -2.833434      4.679923
  C      -6.813904     -3.202676      5.919752
  C      -7.433191     -4.182430      6.874099
  C      -7.966051     -5.398275      6.415757
  C      -8.435206     -6.365035      7.297867
  C      -8.389120     -6.168029      8.690183
  C      -8.856292     -7.212966      9.624798
  C      -8.801233     -8.573139      9.269241
  C      -9.207048     -9.567112     10.158754
  C      -9.674984     -9.225709     11.430194
  C      -9.738159     -7.879809     11.798193
  C      -9.339008     -6.887626     10.905284
  C      -7.866036     -4.947790      9.151004
  C      -7.407129     -3.977767      8.261206
  C      -1.689221     -4.705601      6.934553
  C      -3.206437     -4.479871      6.887628
  C      -3.931370     -4.947247      8.173455
  C      -3.388045     -6.190963      8.901035
  C      -4.207292     -6.499839     10.126150
  C      -4.095006     -5.713665     11.282948
  C      -4.903271     -5.944078     12.393192
  C      -5.850629     -6.983192     12.393898
  C      -6.730911     -7.222437     13.556400
  C      -7.097863     -8.526901     13.928857
  C      -7.957042     -8.751598     15.003002
  C      -8.471533     -7.675295     15.730430
  C      -8.110883     -6.372672     15.376325
  C      -7.248168     -6.149682     14.303381
  C      -5.955104     -7.777171     11.241054
  C      -5.153613     -7.532344     10.128413
  H       0.195521     -3.481291      2.327008
  H      -0.003255     -2.040055      1.304098
  H      -0.470583     -3.629704      0.678797
  H      -1.762987     -2.072308      2.990056
  H      -3.822725     -2.169717      1.552119
  H      -2.828530     -2.688279      0.186504
  H      -1.583010     -0.553420      0.208843
  H      -2.254433     -0.144080      1.792941
  H      -4.806942      0.171299      1.991280
  H      -6.774361      1.197376      0.926836
  H      -6.016371      2.915096     -3.190904
  H      -8.019039      3.869862     -4.281553
  H     -10.297132      3.330360     -3.419800
  H     -10.539305      1.804320     -1.460992
  H      -8.538293      0.818652     -0.395460
  H      -4.768698      1.073867     -2.885393
  H      -2.785026      0.080829     -1.804315
  H      -8.327435     -2.748102      1.998229
  H      -6.905473     -1.844181      1.408018
  H      -8.056626     -1.080525      2.530141
  H      -6.048477     -1.688298      3.778347
  H      -8.302195     -3.661013      4.400067
  H      -8.286619     -1.971457      4.885569
  H      -6.481056     -2.299558      6.452435
  H      -5.880397     -3.679651      5.532077
  H      -8.016832     -5.594212      5.342531
  H      -8.863519     -7.285921      6.898804
  H      -8.396194     -8.855655      8.296139
  H      -9.141027    -10.615974      9.863518
  H      -9.976924    -10.002504     12.134178
  H     -10.091171     -7.601557     12.792626
  H      -9.406741     -5.840763     11.203968
  H      -7.779620     -4.769834     10.224113
  H      -6.979991     -3.050742      8.651014
  H      -1.218202     -4.229702      6.062895
  H      -1.252896     -4.272936      7.848074
  H      -1.429797     -5.774079      6.919462
  H      -3.367139     -3.394364      6.823743
  H      -3.905948     -4.114875      8.896165
  H      -4.996814     -5.091992      7.941536
  H      -2.342524     -6.007863      9.196244
  H      -3.374685     -7.067499      8.236865
  H      -3.355754     -4.909127     11.313190
  H      -4.781237     -5.328420     13.286462
  H      -6.695782     -9.373604     13.370368
  H      -8.224527     -9.773952     15.276380
  H      -9.146928     -7.850322     16.569305
  H      -8.512220     -5.523749     15.932787
  H      -6.994634     -5.127528     14.016340
  H      -6.712791     -8.560412     11.195842
  H      -5.278326     -8.145674      9.232427
  N      -3.649406     -2.171895      4.504367
  N      -3.308671     -0.939180      4.803192
  H      -2.463877     -0.805045      5.369670
  H      -3.425118     -0.224170      4.075586
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.783616644247
  N      -2.423640     -3.994668      2.712475
  C      -2.400825     -5.165872      1.850400
  C      -3.027175     -6.335424      2.585562
  N      -4.334863     -5.931540      3.146524
  C      -5.381814     -5.782839      2.109654
  C      -6.447683     -4.802231      2.570481
  N      -5.806306     -3.631204      3.152066
  Mo     -4.001532     -3.888404      3.995759
  N      -3.768997     -5.006172      5.631993
  C      -3.900753     -6.450671      5.515030
  C      -4.758158     -6.760851      4.296023
  H      -4.418797     -6.882898      6.391418
  H      -2.918615     -6.964848      5.453247
  H      -5.798712     -6.488750      4.520774
  H      -4.734373     -7.837646      4.040842
  H      -7.068668     -4.543631      1.692963
  H      -7.138184     -5.298026      3.285585
  H      -4.890299     -5.380271      1.214624
  H      -5.819386     -6.764411      1.847058
  H      -1.368625     -5.457319      1.579037
  H      -2.925044     -4.995724      0.885088
  H      -2.384598     -6.621683      3.428990
  H      -3.140355     -7.215902      1.925242
  C      -0.437070     -3.011458      1.537678
  C      -1.834878     -2.787375      2.124066
  C      -2.790031     -2.124480      1.110626
  C      -2.462305     -0.655931      0.791894
  C      -3.634198      0.040641      0.154921
  C      -4.756685      0.387310      0.925018
  C      -5.884831      0.958093      0.345341
  C      -5.942453      1.209641     -1.038330
  C      -7.149572      1.796349     -1.658254
  C      -7.054749      2.643843     -2.777878
  C      -8.195401      3.191762     -3.363926
  C      -9.461567      2.907100     -2.845033
  C      -9.572910      2.067583     -1.733167
  C      -8.432013      1.519092     -1.148276
  C      -4.813337      0.875417     -1.807153
  C      -3.684941      0.302820     -1.220782
  C      -7.525831     -2.028506      2.295803
  C      -6.701641     -2.515616      3.492075
  C      -7.614380     -2.845442      4.693441
  C      -6.799016     -3.212361      5.936399
  C      -7.422760     -4.192188      6.888755
  C      -7.938170     -5.415393      6.429166
  C      -8.417741     -6.379882      7.309016
  C      -8.399935     -6.173128      8.700821
  C      -8.877926     -7.215349      9.634005
  C      -8.802941     -8.578222      9.291058
  C      -9.220162     -9.569095     10.179401
  C      -9.719121     -9.221857     11.437720
  C      -9.801614     -7.873425     11.793480
  C      -9.392385     -6.884386     10.900846
  C      -7.893912     -4.945739      9.162775
  C      -7.424550     -3.977967      8.274895
  C      -1.678147     -4.692547      6.942595
  C      -3.197125     -4.481610      6.881038
  C      -3.930301     -4.956125      8.159521
  C      -3.378838     -6.188353      8.901256
  C      -4.205212     -6.492744     10.123530
  C      -4.125650     -5.680354     11.265358
  C      -4.942900     -5.906393     12.370382
  C      -5.865770     -6.967442     12.381443
  C      -6.758038     -7.200677     13.536579
  C      -7.096429     -8.504700     13.937624
  C      -7.969865     -8.724275     15.001988
  C      -8.527255     -7.643156     15.690516
  C      -8.194028     -6.340625     15.308623
  C      -7.317096     -6.122721     14.245517
  C      -5.935567     -7.789358     11.245382
  C      -5.126524     -7.548130     10.136539
  H       0.222703     -3.491389      2.275605
  H       0.014355     -2.049445      1.253810
  H      -0.461703     -3.639611      0.634342
  H      -1.723919     -2.076895      2.958034
  H      -3.800391     -2.165169      1.547770
  H      -2.829334     -2.703722      0.172301
  H      -1.578352     -0.580959      0.140049
  H      -2.200375     -0.147140      1.738445
  H      -4.746572      0.199868      2.002301
  H      -6.730710      1.232284      0.978400
  H      -6.070537      2.896910     -3.176335
  H      -8.094228      3.853553     -4.226380
  H     -10.354259      3.335892     -3.303495
  H     -10.556750      1.829486     -1.324028
  H      -8.535772      0.841314     -0.298779
  H      -4.831321      1.037466     -2.886602
  H      -2.828145      0.039305     -1.846455
  H      -8.304921     -2.750798      2.008761
  H      -6.879889     -1.845988      1.425111
  H      -8.032605     -1.085193      2.548833
  H      -6.028658     -1.699036      3.798049
  H      -8.280095     -3.677260      4.411572
  H      -8.274711     -1.986724      4.897838
  H      -6.474923     -2.307152      6.471045
  H      -5.865153     -3.687113      5.551473
  H      -7.966063     -5.619111      5.356178
  H      -8.831343     -7.306621      6.907114
  H      -8.373970     -8.865941      8.329495
  H      -9.139166    -10.619823      9.893589
  H     -10.030198     -9.995901     12.141241
  H     -10.176536     -7.590494     12.778787
  H      -9.476090     -5.835802     11.190488
  H      -7.828261     -4.759444     10.236285
  H      -7.012732     -3.044564      8.666837
  H      -1.203056     -4.205929      6.078741
  H      -1.255793     -4.261764      7.863803
  H      -1.408672     -5.758891      6.921979
  H      -3.367977     -3.397692      6.816078
  H      -3.926249     -4.120053      8.878559
  H      -4.990435     -5.118805      7.914397
  H      -2.336675     -5.993304      9.201315
  H      -3.355513     -7.071377      8.245487
  H      -3.406609     -4.857018     11.287584
  H      -4.848134     -5.268273     13.251530
  H      -6.660768     -9.354814     13.409526
  H      -8.215365     -9.746177     15.297916
  H      -9.214371     -7.814324     16.521032
  H      -8.627991     -5.488331     15.835233
  H      -7.085109     -5.101688     13.935861
  H      -6.672925     -8.592438     11.209493
  H      -5.224762     -8.183560      9.252380
  N      -3.619900     -2.172375      4.477800
  N      -3.280021     -0.930732      4.769966
  H      -2.440647     -0.803703      5.349519
  H      -3.338298     -0.241201      4.009119
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.784404601648
  N      -2.381869     -4.006113      2.682514
  C      -2.373258     -5.176235      1.814913
  C      -2.998299     -6.345948      2.551608
  N      -4.297946     -5.936445      3.130535
  C      -5.358448     -5.784342      2.106035
  C      -6.419678     -4.805568      2.583766
  N      -5.771868     -3.635882      3.163447
  Mo     -3.953429     -3.891121      3.979671
  N      -3.729750     -5.010586      5.612732
  C      -3.852484     -6.458066      5.497465
  C      -4.711179     -6.773373      4.280562
  H      -4.362591     -6.894810      6.375624
  H      -2.866030     -6.962967      5.429625
  H      -5.751958     -6.507327      4.512114
  H      -4.682196     -7.849417      4.023711
  H      -7.051243     -4.543955      1.714949
  H      -7.100708     -5.305922      3.305014
  H      -4.878580     -5.376837      1.206658
  H      -5.799032     -6.764827      1.844638
  H      -1.345841     -5.472000      1.530944
  H      -2.907572     -4.999092      0.856449
  H      -2.346264     -6.636152      3.386955
  H      -3.121888     -7.224449      1.890831
  C      -0.406358     -3.029987      1.477940
  C      -1.794592     -2.801195      2.085971
  C      -2.763868     -2.136293      1.086665
  C      -2.437850     -0.671072      0.751950
  C      -3.626356      0.025951      0.145999
  C      -4.724096      0.383028      0.946983
  C      -5.868149      0.952208      0.396651
  C      -5.967322      1.191560     -0.986906
  C      -7.191985      1.774897     -1.575283
  C      -7.128922      2.621314     -2.698150
  C      -8.286390      3.165772     -3.254624
  C      -9.537952      2.878289     -2.702091
  C      -9.617632      2.039653     -1.586472
  C      -8.459846      1.494884     -1.031063
  C      -4.862919      0.847378     -1.786960
  C      -3.718370      0.276361     -1.230062
  C      -7.486080     -2.025082      2.308040
  C      -6.664688     -2.516968      3.504508
  C      -7.580867     -2.844201      4.705694
  C      -6.768403     -3.209836      5.952454
  C      -7.399061     -4.187053      6.903952
  C      -7.901869     -5.415808      6.444468
  C      -8.394825     -6.375770      7.322600
  C      -8.402542     -6.158923      8.713102
  C      -8.895186     -7.195551      9.645612
  C      -8.808122     -8.561474      9.316804
  C      -9.241802     -9.546158     10.204572
  C      -9.769784     -9.189511     11.448558
  C      -9.864162     -7.838110     11.790318
  C      -9.438306     -6.855343     10.897987
  C      -7.907654     -4.926732      9.174976
  C      -7.425720     -3.963121      8.288426
  C      -1.655779     -4.685177      6.949371
  C      -3.175216     -4.482999      6.869985
  C      -3.922324     -4.961574      8.139225
  C      -3.366405     -6.180050      8.900756
  C      -4.208600     -6.481258     10.113921
  C      -4.176957     -5.639257     11.236834
  C      -5.009567     -5.863207     12.330981
  C      -5.899468     -6.952037     12.350955
  C      -6.808217     -7.182615     13.494268
  C      -7.109763     -8.485328     13.928294
  C      -7.998724     -8.703421     14.980613
  C      -8.608660     -7.622128     15.623549
  C      -8.312322     -6.320446     15.208557
  C      -7.420027     -6.103957     14.157483
  C      -5.919410     -7.805174     11.235818
  C      -5.096259     -7.565447     10.136148
  H       0.261896     -3.515423      2.204977
  H       0.044459     -2.068448      1.190787
  H      -0.447100     -3.655363      0.572987
  H      -1.666683     -2.089603      2.916971
  H      -3.766190     -2.171534      1.542347
  H      -2.821116     -2.721263      0.152559
  H      -1.574518     -0.604500      0.071824
  H      -2.144774     -0.156955      1.686707
  H      -4.683645      0.204228      2.025396
  H      -6.693931      1.233502      1.053173
  H      -6.156168      2.876336     -3.123379
  H      -8.209772      3.826510     -4.120705
  H     -10.443791      3.304185     -3.137456
  H     -10.589796      1.799755     -1.150723
  H      -8.539605      0.818142     -0.177767
  H      -4.913359      0.999884     -2.867046
  H      -2.881777      0.004785     -1.879574
  H      -8.268346     -2.743493      2.018756
  H      -6.838057     -1.843643      1.438253
  H      -7.988509     -1.079772      2.563192
  H      -5.990247     -1.702430      3.812209
  H      -8.244907     -3.677829      4.423794
  H      -8.242137     -1.985566      4.907765
  H      -6.450783     -2.302859      6.488114
  H      -5.835923     -3.684997      5.570824
  H      -7.908623     -5.627474      5.372377
  H      -8.797589     -7.306968      6.919239
  H      -8.358130     -8.857394      8.367213
  H      -9.151934    -10.599231      9.929338
  H     -10.094828     -9.958432     12.151767
  H     -10.260868     -7.547599     12.764904
  H      -9.532224     -5.804436     11.176944
  H      -7.860756     -4.732471     10.248374
  H      -7.025069     -3.025023      8.681462
  H      -1.173379     -4.192653      6.092671
  H      -1.247227     -4.254993      7.877253
  H      -1.380675     -5.750382      6.927383
  H      -3.351871     -3.400033      6.803439
  H      -3.942847     -4.120061      8.851626
  H      -4.975431     -5.143538      7.876852
  H      -2.330670     -5.970715      9.213654
  H      -3.326133     -7.069658      8.254360
  H      -3.484661     -4.792833     11.252630
  H      -4.953455     -5.200069     13.197164
  H      -6.632694     -9.335156     13.436126
  H      -8.215375     -9.724143     15.302803
  H      -9.308197     -7.792416     16.444138
  H      -8.786864     -5.468327     15.699755
  H      -7.216403     -5.084986     13.821305
  H      -6.628551     -8.633976     11.208547
  H      -5.155657     -8.226301      9.267019
  N      -3.573023     -2.170672      4.442165
  N      -3.233434     -0.921398      4.726507
  H      -2.403567     -0.799034      5.322684
  H      -3.238673     -0.256881      3.940312
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.785074236667
  N      -2.374118     -4.008231      2.656993
  C      -2.378044     -5.177176      1.785335
  C      -2.996816     -6.348615      2.525457
  N      -4.286629     -5.937365      3.126434
  C      -5.363675     -5.786297      2.118324
  C      -6.421939     -4.814480      2.617292
  N      -5.771369     -3.643786      3.192617
  Mo     -3.934661     -3.888622      3.973093
  N      -3.710531     -5.010015      5.601144
  C      -3.820515     -6.460152      5.488860
  C      -4.682952     -6.784029      4.276894
  H      -4.318442     -6.901571      6.371003
  H      -2.828680     -6.952820      5.412549
  H      -5.724647     -6.529762      4.517776
  H      -4.643488     -7.858661      4.016903
  H      -7.068341     -4.552080      1.759937
  H      -7.088444     -5.322482      3.346877
  H      -4.899803     -5.372032      1.213449
  H      -5.803948     -6.767585      1.859885
  H      -1.354941     -5.474014      1.487902
  H      -2.924334     -4.995169      0.834611
  H      -2.332480     -6.641811      3.350485
  H      -3.131642     -7.225023      1.864541
  C      -0.404383     -3.042103      1.434040
  C      -1.785572     -2.805553      2.055388
  C      -2.759079     -2.135233      1.063141
  C      -2.423198     -0.674961      0.715906
  C      -3.612799      0.028724      0.118955
  C      -4.697304      0.403971      0.929605
  C      -5.842581      0.978984      0.387410
  C      -5.956375      1.205482     -0.997033
  C      -7.183617      1.792631     -1.576263
  C      -7.126601      2.637041     -2.700866
  C      -8.286830      3.184877     -3.248653
  C      -9.534865      2.902524     -2.685335
  C      -9.608338      2.065706     -1.567798
  C      -8.447749      1.517710     -1.021014
  C      -4.865091      0.843473     -1.807096
  C      -3.719096      0.267066     -1.258325
  C      -7.492260     -2.036160      2.342929
  C      -6.666622     -2.526929      3.537186
  C      -7.581271     -2.855435      4.740118
  C      -6.767237     -3.215140      5.988667
  C      -7.397657     -4.193759      6.939746
  C      -7.880548     -5.430738      6.480678
  C      -8.377925     -6.390441      7.356929
  C      -8.409030     -6.165223      8.745721
  C      -8.906685     -7.200773      9.677297
  C      -8.801461     -8.568272      9.360168
  C      -9.242659     -9.550609     10.246914
  C      -9.796435     -9.190024     11.478588
  C      -9.908782     -7.837227     11.808782
  C      -9.475114     -6.856895     10.917271
  C      -7.932599     -4.925564      9.207252
  C      -7.446972     -3.961987      8.322186
  C      -1.648329     -4.670369      6.953221
  C      -3.168478     -4.478450      6.863391
  C      -3.922944     -4.962743      8.126659
  C      -3.357521     -6.167474      8.903106
  C      -4.208165     -6.470107     10.110759
  C      -4.218774     -5.604439     11.216154
  C      -5.056967     -5.833632     12.304945
  C      -5.910414     -6.950982     12.337341
  C      -6.824542     -7.187895     13.475256
  C      -7.084261     -8.490068     13.936884
  C      -7.977729     -8.715193     14.984107
  C      -8.633833     -7.641659     15.593968
  C      -8.379791     -6.340234     15.150720
  C      -7.483241     -6.116695     14.104670
  C      -5.887613     -7.827477     11.240619
  C      -5.058487     -7.583494     10.145929
  H       0.266412     -3.535871      2.153266
  H       0.050223     -2.081985      1.147853
  H      -0.457698     -3.663043      0.526608
  H      -1.644297     -2.093521      2.884232
  H      -3.757045     -2.160566      1.528624
  H      -2.828906     -2.725218      0.132936
  H      -1.569160     -0.622224      0.022843
  H      -2.112819     -0.156081      1.642403
  H      -4.647637      0.233993      2.009141
  H      -6.658229      1.273022      1.051151
  H      -6.156452      2.887535     -3.134980
  H      -8.215074      3.843849     -4.116602
  H     -10.442848      3.330983     -3.113903
  H     -10.577729      1.830058     -1.123418
  H      -8.522814      0.842808     -0.165606
  H      -4.927110      0.986380     -2.888041
  H      -2.892932     -0.018297     -1.915368
  H      -8.275197     -2.754862      2.055703
  H      -6.846875     -1.854042      1.471367
  H      -7.993967     -1.091019      2.600429
  H      -5.994287     -1.710327      3.843626
  H      -8.240495     -3.693812      4.460323
  H      -8.246834     -1.999818      4.940786
  H      -6.459322     -2.305031      6.524743
  H      -5.834681     -3.685664      5.608410
  H      -7.867120     -5.649175      5.409862
  H      -8.764159     -7.328389      6.952716
  H      -8.332821     -8.867941      8.420808
  H      -9.138939    -10.604773      9.980469
  H     -10.128023     -9.956845     12.181176
  H     -10.324545     -7.543256     12.774389
  H      -9.583642     -5.804934     11.187262
  H      -7.903272     -4.724426     10.280130
  H      -7.062375     -3.017399      8.716057
  H      -1.163592     -4.173906      6.100027
  H      -1.249120     -4.237975      7.884156
  H      -1.366805     -5.734017      6.931587
  H      -3.352425     -3.396648      6.796203
  H      -3.965369     -4.116912      8.832711
  H      -4.969469     -5.165017      7.852460
  H      -2.327205     -5.943202      9.223613
  H      -3.301828     -7.061850      8.264265
  H      -3.555495     -4.734851     11.222940
  H      -5.034159     -5.151013     13.157561
  H      -6.570700     -9.333448     13.470758
  H      -8.161661     -9.735217     15.328349
  H      -9.336938     -7.817741     16.410398
  H      -8.890532     -5.494383     15.615980
  H      -7.312299     -5.099301     13.745964
  H      -6.566967     -8.681289     11.224330
  H      -5.083515     -8.264841      9.290971
  N      -3.562930     -2.162176      4.415196
  N      -3.230628     -0.905457      4.693002
  H      -2.419280     -0.779071      5.314381
  H      -3.195221     -0.260270      3.891293
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.785629885068
  N      -2.346440     -4.003842      2.635988
  C      -2.371374     -5.169096      1.757908
  C      -2.991968     -6.340043      2.497956
  N      -4.268374     -5.919867      3.122384
  C      -5.360854     -5.757088      2.132258
  C      -6.407825     -4.786135      2.657342
  N      -5.745075     -3.622201      3.232729
  Mo     -3.892016     -3.873934      3.973470
  N      -3.672894     -5.006633      5.591149
  C      -3.784096     -6.457542      5.476837
  C      -4.653836     -6.777856      4.269328
  H      -4.273681     -6.901397      6.361911
  H      -2.791899     -6.947467      5.390235
  H      -5.694368     -6.529111      4.520772
  H      -4.611767     -7.850028      4.000883
  H      -7.067369     -4.514036      1.813329
  H      -7.063333     -5.299679      3.393127
  H      -4.909965     -5.336114      1.223756
  H      -5.808580     -6.734725      1.873017
  H      -1.354864     -5.472620      1.445556
  H      -2.929048     -4.976323      0.815967
  H      -2.317622     -6.644568      3.311027
  H      -3.145450     -7.210705      1.833855
  C      -0.386602     -3.044494      1.389239
  C      -1.759766     -2.803785      2.027225
  C      -2.743887     -2.134277      1.044613
  C      -2.416105     -0.673768      0.691777
  C      -3.615370      0.021689      0.103951
  C      -4.697498      0.387820      0.921810
  C      -5.851847      0.951738      0.386834
  C      -5.976828      1.176262     -0.996845
  C      -7.213400      1.751613     -1.568135
  C      -7.170726      2.604612     -2.686702
  C      -8.339807      3.141146     -3.226978
  C      -9.582208      2.838272     -2.661873
  C      -9.641276      1.992516     -1.550224
  C      -8.471813      1.455981     -1.010850
  C      -4.888150      0.823476     -1.814202
  C      -3.733507      0.257325     -1.272818
  C      -7.455599     -1.994981      2.396754
  C      -6.631420     -2.500661      3.586266
  C      -7.547528     -2.828047      4.789057
  C      -6.735707     -3.196252      6.037847
  C      -7.375395     -4.175290      6.983039
  C      -7.852017     -5.412442      6.517831
  C      -8.365143     -6.370683      7.386697
  C      -8.418142     -6.144016      8.774530
  C      -8.935928     -7.176554      9.698966
  C      -8.832749     -8.545138      9.385809
  C      -9.296702     -9.523620     10.265136
  C      -9.871595     -9.158224     11.485716
  C      -9.981893     -7.804510     11.811993
  C      -9.525387     -6.827939     10.927641
  C      -7.945845     -4.905093      9.242243
  C      -7.444842     -3.942722      8.364246
  C      -1.617047     -4.680900      6.957180
  C      -3.135670     -4.481421      6.859158
  C      -3.901952     -4.967678      8.115152
  C      -3.342415     -6.171157      8.897680
  C      -4.205214     -6.475276     10.096768
  C      -4.243383     -5.600390     11.194383
  C      -5.089648     -5.834867     12.275709
  C      -5.925201     -6.965721     12.307791
  C      -6.848178     -7.207592     13.437616
  C      -7.092072     -8.509522     13.908139
  C      -7.993222     -8.739409     14.947800
  C      -8.672536     -7.670983     15.540968
  C      -8.434618     -6.369736     15.088374
  C      -7.530789     -6.141497     14.049774
  C      -5.874854     -7.850869     11.219082
  C      -5.035981     -7.603089     10.132548
  H       0.289780     -3.544305      2.099052
  H       0.068700     -2.084941      1.102267
  H      -0.453163     -3.661470      0.479986
  H      -1.606406     -2.090421      2.853014
  H      -3.737065     -2.162181      1.520028
  H      -2.820742     -2.726009      0.116035
  H      -1.570075     -0.619914     -0.010945
  H      -2.099052     -0.150552      1.613405
  H      -4.640618      0.218222      2.001129
  H      -6.665927      1.238267      1.055880
  H      -6.205255      2.870399     -3.122298
  H      -8.279494      3.807090     -4.090493
  H     -10.497107      3.257836     -3.084576
  H     -10.606093      1.741080     -1.104487
  H      -8.535145      0.774403     -0.159728
  H      -4.958732      0.965467     -2.894813
  H      -2.909591     -0.021593     -1.935468
  H      -8.246898     -2.703593      2.107461
  H      -6.810586     -1.814493      1.524467
  H      -7.946340     -1.046075      2.661565
  H      -5.952750     -1.690600      3.895955
  H      -8.210455     -3.662814      4.506922
  H      -8.208802     -1.969841      4.992610
  H      -6.428697     -2.288847      6.579019
  H      -5.806458     -3.668468      5.657018
  H      -7.821570     -5.631631      5.447455
  H      -8.746146     -7.308371      6.976850
  H      -8.349425     -8.849845      8.455561
  H      -9.194544    -10.578714     10.001626
  H     -10.221466     -9.922069     12.182693
  H     -10.413365     -7.506592     12.769451
  H      -9.633436     -5.775014     11.194172
  H      -7.933566     -4.702699     10.315208
  H      -7.066371     -2.997976      8.763807
  H      -1.125355     -4.184963      6.107654
  H      -1.220841     -4.252281      7.891110
  H      -1.341410     -5.746059      6.934277
  H      -3.314523     -3.398478      6.795505
  H      -3.953877     -4.121238      8.819540
  H      -4.944768     -5.174188      7.829685
  H      -2.315024     -5.947360      9.227786
  H      -3.281606     -7.065674      8.259426
  H      -3.595370     -4.719348     11.201706
  H      -5.088253     -5.144663     13.122575
  H      -6.559569     -9.348661     13.455670
  H      -8.164651     -9.759072     15.299547
  H      -9.381435     -7.850932     16.351566
  H      -8.963581     -5.527961     15.540566
  H      -7.371978     -5.124812     13.683537
  H      -6.538360     -8.717152     11.203315
  H      -5.038108     -8.292975      9.284030
  N      -3.516896     -2.145850      4.404593
  N      -3.182808     -0.887485      4.682694
  H      -2.387830     -0.764923      5.325850
  H      -3.111813     -0.254504      3.874163
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.786202153391
  N      -2.341042     -4.003189      2.604282
  C      -2.381035     -5.166307      1.723580
  C      -2.987963     -6.340283      2.471025
  N      -4.250840     -5.922092      3.123700
  C      -5.363935     -5.762136      2.156719
  C      -6.406648     -4.802930      2.710766
  N      -5.742142     -3.637432      3.279246
  Mo     -3.866327     -3.872016      3.968791
  N      -3.636204     -5.007378      5.579103
  C      -3.733996     -6.460073      5.469760
  C      -4.611635     -6.791142      4.271040
  H      -4.207621     -6.906718      6.361526
  H      -2.736912     -6.937384      5.371971
  H      -5.652918     -6.559572      4.535250
  H      -4.555092     -7.860923      3.997104
  H      -7.086752     -4.530469      1.883548
  H      -7.041199     -5.327451      3.457184
  H      -4.934744     -5.331837      1.241981
  H      -5.809522     -6.741704      1.901340
  H      -1.369912     -5.467884      1.392876
  H      -2.955976     -4.970979      0.792675
  H      -2.297110     -6.647043      3.269504
  H      -3.155322     -7.208772      1.807768
  C      -0.390927     -3.048996      1.339044
  C      -1.756706     -2.804115      1.991697
  C      -2.746977     -2.128996      1.018864
  C      -2.414660     -0.669931      0.664781
  C      -3.613407      0.029632      0.080419
  C      -4.692218      0.399372      0.900512
  C      -5.845650      0.967283      0.367614
  C      -5.972116      1.192515     -1.015609
  C      -7.207783      1.772092     -1.584563
  C      -7.163125      2.633323     -2.696385
  C      -8.331414      3.173468     -3.234614
  C      -9.574500      2.865657     -2.674044
  C      -9.635330      2.011582     -1.569026
  C      -8.466655      1.471588     -1.031560
  C      -4.886537      0.836419     -1.835149
  C      -3.733095      0.266047     -1.295943
  C      -7.459929     -2.011708      2.454632
  C      -6.630005     -2.519735      3.639691
  C      -7.542756     -2.851932      4.843543
  C      -6.728346     -3.214596      6.093133
  C      -7.367628     -4.196952      7.035987
  C      -7.820987     -5.442494      6.570025
  C      -8.344322     -6.399371      7.434130
  C      -8.431476     -6.162691      8.818437
  C      -8.967850     -7.190598      9.737913
  C      -8.851085     -8.561328      9.439611
  C      -9.337871     -9.533979     10.312811
  C      -9.950163     -9.160735     11.512608
  C     -10.074369     -7.805065     11.823992
  C      -9.594260     -6.834298     10.945778
  C      -7.979152     -4.916784      9.287083
  C      -7.467016     -3.956153      8.413593
  C      -1.587291     -4.671961      6.954231
  C      -3.105755     -4.476381      6.848393
  C      -3.879303     -4.961195      8.101093
  C      -3.317817     -6.155516      8.895722
  C      -4.189965     -6.460549     10.087981
  C      -4.258771     -5.573569     11.174269
  C      -5.111347     -5.813353     12.249216
  C      -5.925169     -6.959817     12.285069
  C      -6.855940     -7.206045     13.407557
  C      -7.086756     -8.507255     13.885977
  C      -7.993908     -8.740765     14.919508
  C      -8.691486     -7.676728     15.498844
  C      -8.466520     -6.376135     15.038322
  C      -7.557503     -6.144375     14.005480
  C      -5.843984     -7.856337     11.207806
  C      -4.996379     -7.605284     10.128968
  H       0.288665     -3.558174      2.038951
  H       0.067315     -2.089993      1.055192
  H      -0.470184     -3.658844      0.426148
  H      -1.591678     -2.092305      2.816609
  H      -3.736268     -2.153953      1.502510
  H      -2.832838     -2.719508      0.090397
  H      -1.572224     -0.620786     -0.042436
  H      -2.091417     -0.146950      1.584132
  H      -4.634674      0.229564      1.979694
  H      -6.657791      1.255970      1.038005
  H      -6.196946      2.901987     -3.128529
  H      -8.269944      3.845808     -4.092987
  H     -10.488776      3.287956     -3.095208
  H     -10.600783      1.756467     -1.126947
  H      -8.530831      0.784008     -0.185414
  H      -4.958419      0.979774     -2.915468
  H      -2.911309     -0.015248     -1.960124
  H      -8.253608     -2.718620      2.168007
  H      -6.819103     -1.830682      1.579505
  H      -7.947913     -1.062635      2.723677
  H      -5.952914     -1.708281      3.948972
  H      -8.200109     -3.691513      4.562769
  H      -8.209383     -1.997987      5.047102
  H      -6.432104     -2.304483      6.635705
  H      -5.797184     -3.679249      5.713185
  H      -7.765581     -5.668393      5.502098
  H      -8.707800     -7.343169      7.022571
  H      -8.340714     -8.873016      8.526369
  H      -9.224732    -10.590734     10.060939
  H     -10.318668     -9.919910     12.204945
  H     -10.535136     -7.500549     12.765461
  H      -9.714639     -5.779702     11.199821
  H      -7.994014     -4.705819     10.358219
  H      -7.108186     -3.004494      8.814798
  H      -1.093259     -4.180051      6.103815
  H      -1.195860     -4.236675      7.886954
  H      -1.309843     -5.736656      6.938573
  H      -3.287110     -3.394017      6.781228
  H      -3.945094     -4.110362      8.798587
  H      -4.917332     -5.179610      7.806855
  H      -2.294580     -5.924387      9.233397
  H      -3.246568     -7.053035      8.262886
  H      -3.629795     -4.678942     11.178635
  H      -5.133422     -5.113432     13.087707
  H      -6.538562     -9.342652     13.445570
  H      -8.155110     -9.759704     15.277895
  H      -9.404664     -7.859638     16.304934
  H      -9.009920     -5.537885     15.479679
  H      -7.408358     -5.128619     13.632967
  H      -6.487719     -8.737373     11.195557
  H      -4.972768     -8.306092      9.289804
  N      -3.507958     -2.135943      4.377938
  N      -3.188266     -0.871814      4.651749
  H      -2.410588     -0.736980      5.313161
  H      -3.107353     -0.246215      3.839388
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.785241419938
  N      -2.333233     -3.990956      2.590977
  C      -2.377031     -5.148594      1.704160
  C      -2.977862     -6.328611      2.447872
  N      -4.235359     -5.914517      3.115255
  C      -5.358334     -5.751865      2.159584
  C      -6.402321     -4.804270      2.733386
  N      -5.740680     -3.639891      3.307042
  Mo     -3.850076     -3.866152      3.966923
  N      -3.617118     -5.010096      5.567676
  C      -3.707163     -6.465528      5.454833
  C      -4.584537     -6.798304      4.257059
  H      -4.174279     -6.918966      6.346757
  H      -2.705916     -6.934753      5.350880
  H      -5.627584     -6.580226      4.526518
  H      -4.516046     -7.865091      3.974740
  H      -7.092347     -4.526691      1.915920
  H      -7.025962     -5.341969      3.481243
  H      -4.940176     -5.309239      1.244444
  H      -5.800400     -6.732050      1.900148
  H      -1.368399     -5.446457      1.365539
  H      -2.958218     -4.947202      0.778716
  H      -2.279783     -6.640031      3.238680
  H      -3.150421     -7.192623      1.780897
  C      -0.389330     -3.031227      1.322358
  C      -1.753048     -2.789613      1.979600
  C      -2.746792     -2.114953      1.010070
  C      -2.418363     -0.655881      0.655625
  C      -3.615596      0.040545      0.067040
  C      -4.696104      0.412098      0.882925
  C      -5.847281      0.978905      0.346977
  C      -5.969420      1.200471     -1.035258
  C      -7.202424      1.779011     -1.607356
  C      -7.151844      2.642851     -2.714026
  C      -8.317505      3.181900     -3.255395
  C      -9.563669      2.870006     -2.702956
  C      -9.630336      2.013246     -1.602915
  C      -8.464104      1.474393     -1.062367
  C      -4.882309      0.842278     -1.850896
  C      -3.731010      0.273509     -1.308356
  C      -7.462128     -2.015815      2.490370
  C      -6.632636     -2.528300      3.673960
  C      -7.547337     -2.869719      4.874312
  C      -6.734424     -3.230366      6.127071
  C      -7.376257     -4.214599      7.066305
  C      -7.814262     -5.467485      6.598414
  C      -8.348473     -6.421789      7.459793
  C      -8.463156     -6.174282      8.843459
  C      -9.011136     -7.199002      9.761204
  C      -8.873434     -8.572923      9.477884
  C      -9.369465     -9.541826     10.351313
  C     -10.012162     -9.161776     11.536652
  C     -10.157386     -7.803077     11.832910
  C      -9.668424     -6.835901     10.954156
  C      -8.025461     -4.921354      9.313766
  C      -7.501472     -3.963862      8.442797
  C      -1.569409     -4.682760      6.947849
  C      -3.087240     -4.482163      6.839761
  C      -3.863230     -4.966157      8.090848
  C      -3.304773     -6.161212      8.888339
  C      -4.178263     -6.465162     10.080099
  C      -4.247990     -5.582286     11.161644
  C      -5.098924     -5.822602     12.237255
  C      -5.913018     -6.963036     12.278054
  C      -6.843750     -7.205939     13.401191
  C      -7.092144     -8.500784     13.877877
  C      -7.997223     -8.731321     14.912856
  C      -8.673989     -7.670763     15.495878
  C      -8.431904     -6.376274     15.036883
  C      -7.526492     -6.147425     14.001749
  C      -5.830238     -7.856717     11.206035
  C      -4.981842     -7.607016     10.127146
  H       0.292164     -3.544693      2.017010
  H       0.067187     -2.070984      1.043269
  H      -0.471386     -3.635663      0.407044
  H      -1.586360     -2.078695      2.803991
  H      -3.734674     -2.142718      1.494955
  H      -2.831567     -2.705045      0.082382
  H      -1.576544     -0.607311     -0.049070
  H      -2.099156     -0.129904      1.572779
  H      -4.642536      0.244952      1.961508
  H      -6.660913      1.268969      1.014304
  H      -6.183414      2.913896     -3.140040
  H      -8.251723      3.856172     -4.110000
  H     -10.475909      3.291341     -3.126575
  H     -10.598130      1.755398     -1.166988
  H      -8.532229      0.785032     -0.219869
  H      -4.950812      0.983591     -2.930312
  H      -2.907497     -0.008807     -1.969043
  H      -8.255213     -2.721373      2.199301
  H      -6.820440     -1.830618      1.616457
  H      -7.950409     -1.068394      2.764442
  H      -5.960335     -1.716431      3.989569
  H      -8.198897     -3.713243      4.588733
  H      -8.220008     -2.019787      5.078707
  H      -6.448942     -2.318661      6.673455
  H      -5.800040     -3.687964      5.749988
  H      -7.738411     -5.700949      5.531044
  H      -8.698658     -7.371861      7.046142
  H      -8.339712     -8.890427      8.576897
  H      -9.239714    -10.600916     10.111195
  H     -10.388168     -9.917946     12.229396
  H     -10.641461     -7.493135     12.762990
  H      -9.804651     -5.779058     11.196637
  H      -8.061012     -4.702222     10.385100
  H      -7.156520     -3.005955      8.846189
  H      -1.074427     -4.194507      6.097399
  H      -1.177486     -4.246866      7.878916
  H      -1.294354     -5.748083      6.934671
  H      -3.265887     -3.398797      6.774132
  H      -3.930870     -4.114681      8.785363
  H      -4.899581     -5.185671      7.793768
  H      -2.281287     -5.933284      9.226075
  H      -3.236746     -7.059056      8.256789
  H      -3.620705     -4.690704     11.162240
  H      -5.121439     -5.125695     13.071785
  H      -6.558713     -9.333824     13.435550
  H      -8.172340     -9.745234     15.269898
  H      -9.384731     -7.851564     16.303424
  H      -8.959150     -5.540678     15.481188
  H      -7.363259     -5.136556     13.630804
  H      -6.471357     -8.736128     11.198444
  H      -4.956136     -8.306069      9.292474
  N      -3.511390     -2.127466      4.371726
  N      -3.204731     -0.863445      4.657511
  H      -2.429142     -0.740690      5.321534
  H      -3.104830     -0.273362      3.856698
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.785511940041
  N      -2.318445     -3.998449      2.557001
  C      -2.371820     -5.151518      1.667282
  C      -2.961449     -6.336289      2.415282
  N      -4.209999     -5.927371      3.103145
  C      -5.347218     -5.767731      2.164824
  C      -6.391043     -4.833096      2.760357
  N      -5.731521     -3.667359      3.330460
  Mo     -3.821344     -3.875686      3.950255
  N      -3.582488     -5.019758      5.545715
  C      -3.657745     -6.478833      5.436052
  C      -4.539523     -6.821607      4.244165
  H      -4.112783     -6.937928      6.332309
  H      -2.649645     -6.935413      5.324426
  H      -5.584009     -6.620159      4.522069
  H      -4.456633     -7.885989      3.957316
  H      -7.096356     -4.554748      1.955853
  H      -6.998746     -5.382694      3.514929
  H      -4.945132     -5.315100      1.246092
  H      -5.785067     -6.750330      1.907085
  H      -1.367124     -5.445366      1.315248
  H      -2.965245     -4.947032      0.750131
  H      -2.251428     -6.649568      3.195277
  H      -3.142709     -7.197949      1.748345
  C      -0.383660     -3.034415      1.279945
  C      -1.742590     -2.795472      1.947414
  C      -2.742500     -2.115195      0.988548
  C      -2.417392     -0.654786      0.643655
  C      -3.617063      0.045334      0.064342
  C      -4.696093      0.409382      0.885151
  C      -5.849058      0.980065      0.358322
  C      -5.973928      1.213599     -1.019011
  C      -7.208090      1.797847     -1.581116
  C      -7.158378      2.674287     -2.672414
  C      -8.324831      3.218426     -3.204524
  C      -9.570680      2.898771     -2.657955
  C      -9.636451      2.029428     -1.573044
  C      -8.469425      1.485516     -1.041636
  C      -4.888360      0.862840     -1.839584
  C      -3.735564      0.289591     -1.306217
  C      -7.456166     -2.046314      2.519581
  C      -6.625407     -2.560439      3.701566
  C      -7.539433     -2.906799      4.900399
  C      -6.725461     -3.259716      6.156555
  C      -7.367068     -4.244321      7.095423
  C      -7.787337     -5.506523      6.628986
  C      -8.330669     -6.456710      7.488884
  C      -8.472812     -6.195472      8.870077
  C      -9.036466     -7.213509      9.786730
  C      -8.888495     -8.590308      9.519847
  C      -9.403028     -9.551687     10.391695
  C     -10.075237     -9.161490     11.559232
  C     -10.231036     -7.800111     11.839000
  C      -9.723015     -6.840297     10.961882
  C      -8.049937     -4.934413      9.338900
  C      -7.516301     -3.981302      8.469201
  C      -1.542496     -4.683262      6.942868
  C      -3.061810     -4.483434      6.820809
  C      -3.848733     -4.960331      8.067357
  C      -3.289046     -6.146584      8.881475
  C      -4.171860     -6.445383     10.067698
  C      -4.268204     -5.542433     11.136400
  C      -5.125730     -5.779961     12.207001
  C      -5.921848     -6.936407     12.255226
  C      -6.859961     -7.174392     13.373406
  C      -7.095860     -8.467854     13.866758
  C      -8.005906     -8.693383     14.898086
  C      -8.700135     -7.629114     15.460754
  C      -8.471021     -6.336065     14.984756
  C      -7.561041     -6.112304     13.953120
  C      -5.812148     -7.850228     11.196048
  C      -4.955268     -7.604603     10.122940
  H       0.301184     -3.555289      1.965286
  H       0.071987     -2.073283      1.006780
  H      -0.472861     -3.630358      0.360777
  H      -1.570292     -2.088808      2.773401
  H      -3.727283     -2.146572      1.478277
  H      -2.831241     -2.698808      0.058577
  H      -1.579381     -0.603316     -0.062643
  H      -2.096166     -0.133960      1.561389
  H      -4.640643      0.233453      1.960692
  H      -6.661682      1.263990      1.029532
  H      -6.190255      2.950686     -3.093649
  H      -8.259973      3.902643     -4.047290
  H     -10.483570      3.324035     -3.074422
  H     -10.604012      1.765661     -1.141930
  H      -8.536270      0.786426     -0.211103
  H      -4.958803      1.014328     -2.915466
  H      -2.913002      0.013485     -1.970311
  H      -8.249660     -2.750135      2.227904
  H      -6.815193     -1.860513      1.645351
  H      -7.943361     -1.099340      2.796496
  H      -5.956251     -1.748059      4.019221
  H      -8.184460     -3.756032      4.614140
  H      -8.219305     -2.060774      5.102997
  H      -6.450548     -2.344283      6.703137
  H      -5.788121     -3.710616      5.782814
  H      -7.692038     -5.749632      5.563638
  H      -8.667934     -7.413503      7.075597
  H      -8.333348     -8.916706      8.633369
  H      -9.265035    -10.613096     10.164354
  H     -10.466148     -9.911944     12.250908
  H     -10.738292     -7.482076     12.755135
  H      -9.868316     -5.781263     11.191099
  H      -8.106331     -4.704576     10.408976
  H      -7.185961     -3.016128      8.872278
  H      -1.041334     -4.202827      6.093353
  H      -1.157641     -4.239214      7.872930
  H      -1.265857     -5.748739      6.939624
  H      -3.242361     -3.399200      6.749051
  H      -3.930639     -4.100762      8.753564
  H      -4.881448     -5.189916      7.759286
  H      -2.268504     -5.911034      9.227279
  H      -3.211131     -7.051471      8.257584
  H      -3.656362     -4.637174     11.131645
  H      -5.168132     -5.067147     13.032007
  H      -6.547847     -9.303518     13.441330
  H      -8.170983     -9.706118     15.268629
  H      -9.414529     -7.806065     16.265686
  H      -9.012287     -5.497701     15.412967
  H      -7.407682     -5.102846     13.568786
  H      -6.437597     -8.743725     11.193921
  H      -4.907235     -8.320579      9.298635
  N      -3.507832     -2.127714      4.338844
  N      -3.215450     -0.863526      4.629700
  H      -2.467767     -0.722405      5.324168
  H      -3.109418     -0.270062      3.831671
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.785636707395
  N      -2.290776     -4.000599      2.528929
  C      -2.358086     -5.150046      1.636989
  C      -2.942405     -6.336686      2.388271
  N      -4.180572     -5.927478      3.094480
  C      -5.329547     -5.765180      2.172324
  C      -6.368303     -4.838645      2.789318
  N      -5.706171     -3.675253      3.357936
  Mo     -3.779947     -3.874141      3.938452
  N      -3.540486     -5.022382      5.527746
  C      -3.608878     -6.482803      5.419759
  C      -4.496258     -6.829818      4.233206
  H      -4.054103     -6.944427      6.319927
  H      -2.597719     -6.932259      5.300583
  H      -5.540836     -6.639154      4.518575
  H      -4.404887     -7.891851      3.940751
  H      -7.086474     -4.555832      1.997527
  H      -6.963078     -5.397141      3.548909
  H      -4.940395     -5.304587      1.251341
  H      -5.767490     -6.747872      1.914702
  H      -1.358277     -5.444355      1.272475
  H      -2.962112     -4.940945      0.727813
  H      -2.223297     -6.655039      3.158117
  H      -3.135521     -7.195268      1.721034
  C      -0.365844     -3.036447      1.237890
  C      -1.718420     -2.797590      1.918225
  C      -2.726670     -2.113353      0.971080
  C      -2.404459     -0.652375      0.628902
  C      -3.612872      0.047502      0.064778
  C      -4.685529      0.405680      0.899605
  C      -5.848445      0.970663      0.386517
  C      -5.989668      1.204227     -0.990411
  C      -7.235722      1.778756     -1.538849
  C      -7.201441      2.656736     -2.632382
  C      -8.378870      3.189809     -3.152764
  C      -9.620187      2.857211     -2.591774
  C      -9.670642      1.986460     -1.504103
  C      -8.492653      1.453489     -0.984572
  C      -4.909995      0.860904     -1.824576
  C      -3.747284      0.293241     -1.304795
  C      -7.426629     -2.047575      2.553676
  C      -6.597187     -2.569038      3.733885
  C      -7.512742     -2.917508      4.930280
  C      -6.700900     -3.269946      6.189302
  C      -7.348434     -4.254841      7.124291
  C      -7.760842     -5.518941      6.654950
  C      -8.319546     -6.465091      7.509317
  C      -8.485441     -6.198025      8.888180
  C      -9.072450     -7.209099      9.798908
  C      -8.927156     -8.587844      9.542050
  C      -9.467809     -9.541499     10.407310
  C     -10.164727     -9.141851     11.558135
  C     -10.318722     -7.778653     11.827564
  C      -9.783554     -6.826458     10.957368
  C      -8.066729     -4.936756      9.360080
  C      -7.517625     -3.987611      8.495696
  C      -1.508127     -4.691959      6.938603
  C      -3.025811     -4.484362      6.805335
  C      -3.825002     -4.955138      8.046271
  C      -3.276497     -6.141134      8.867935
  C      -4.169535     -6.435053     10.047629
  C      -4.280830     -5.527898     11.108058
  C      -5.144845     -5.763499     12.173315
  C      -5.934966     -6.920540     12.223625
  C      -6.880610     -7.154829     13.336216
  C      -7.122083     -8.443323     13.833077
  C      -8.037670     -8.665177     14.859949
  C      -8.731807     -7.601977     15.414722
  C      -8.497645     -6.313825     14.934871
  C      -7.582598     -6.093898     13.907439
  C      -5.810337     -7.838146     11.172409
  C      -4.944583     -7.596174     10.105913
  H       0.323206     -3.563857      1.913860
  H       0.089861     -2.075139      0.967479
  H      -0.464850     -3.625886      0.315959
  H      -1.538313     -2.093866      2.744659
  H      -3.706961     -2.145691      1.470318
  H      -2.824616     -2.693802      0.040147
  H      -1.573605     -0.599635     -0.086548
  H      -2.074084     -0.133596      1.545198
  H      -4.618088      0.228399      1.975318
  H      -6.656690      1.248328      1.067917
  H      -6.236750      2.942320     -3.065068
  H      -8.326134      3.875328     -3.997868
  H     -10.541661      3.273685     -2.999231
  H     -10.634649      1.712641     -1.062001
  H      -8.546952      0.752854     -0.152162
  H      -4.993079      1.012949     -2.900477
  H      -2.929941      0.021147     -1.979496
  H      -8.224158     -2.745774      2.260555
  H      -6.785327     -1.863103      1.679475
  H      -7.908362     -1.098951      2.833845
  H      -5.926659     -1.759411      4.054527
  H      -8.155726     -3.767855      4.641980
  H      -8.195067     -2.072684      5.132156
  H      -6.431587     -2.354115      6.738318
  H      -5.762419     -3.717796      5.818668
  H      -7.649891     -5.765118      5.591286
  H      -8.652304     -7.422069      7.093167
  H      -8.354671     -8.922692      8.668977
  H      -9.331392    -10.604610     10.187875
  H     -10.576576     -9.886473     12.244751
  H     -10.845983     -7.452990     12.730380
  H      -9.928348     -5.765755     11.177938
  H      -8.140701     -4.702873     10.429035
  H      -7.193605     -3.021405      8.901724
  H      -0.999444     -4.218785      6.090616
  H      -1.126700     -4.245437      7.868273
  H      -1.236823     -5.758517      6.942519
  H      -3.201348     -3.399188      6.730317
  H      -3.911678     -4.093406      8.728041
  H      -4.854688     -5.183430      7.729147
  H      -2.257615     -5.910426      9.220723
  H      -3.198021     -7.047230      8.246516
  H      -3.674712     -4.621769     11.102105
  H      -5.197497     -5.048190     12.992569
  H      -6.573599     -9.278089     13.414578
  H      -8.207038     -9.674068     15.233496
  H      -9.450383     -7.776095     16.216439
  H      -9.039368     -5.476257     15.356617
  H      -7.425251     -5.088282     13.519927
  H      -6.429472     -8.733243     11.171576
  H      -4.883530     -8.316141      9.288371
  N      -3.483788     -2.119993      4.314935
  N      -3.199463     -0.857451      4.609777
  H      -2.489195     -0.695214      5.342149
  H      -3.081621     -0.242782      3.804479
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.786088684908
  N      -2.272145     -3.990531      2.510928
  C      -2.358990     -5.135304      1.613108
  C      -2.943687     -6.322000      2.364661
  N      -4.168932     -5.906811      3.091818
  C      -5.331270     -5.731652      2.187329
  C      -6.357914     -4.806980      2.830857
  N      -5.684252     -3.651547      3.401337
  Mo     -3.743710     -3.858315      3.940346
  N      -3.500014     -5.020586      5.517283
  C      -3.575514     -6.479437      5.406337
  C      -4.474895     -6.818246      4.226133
  H      -4.012799     -6.940917      6.310519
  H      -2.567290     -6.931463      5.275997
  H      -5.517355     -6.630739      4.522273
  H      -4.384413     -7.877306      3.923151
  H      -7.088533     -4.513006      2.053080
  H      -6.942175     -5.371505      3.594805
  H      -4.953918     -5.263961      1.264361
  H      -5.776372     -6.710567      1.927402
  H      -1.364781     -5.434823      1.234673
  H      -2.973499     -4.917100      0.712120
  H      -2.216520     -6.651711      3.122970
  H      -3.154375     -7.174438      1.694156
  C      -0.355148     -3.030633      1.203980
  C      -1.700948     -2.788489      1.897682
  C      -2.716615     -2.100958      0.960466
  C      -2.395683     -0.639723      0.617635
  C      -3.610291      0.055773      0.058307
  C      -4.682466      0.408009      0.899354
  C      -5.854449      0.959005      0.389083
  C      -6.004973      1.184477     -0.991071
  C      -7.263217      1.735810     -1.538910
  C      -7.244736      2.611020     -2.642477
  C      -8.432874      3.118128     -3.165606
  C      -9.668679      2.761305     -2.597712
  C      -9.703473      1.893594     -1.499363
  C      -8.514892      1.386778     -0.976972
  C      -4.924776      0.850530     -1.830588
  C      -3.753113      0.296432     -1.313495
  C      -7.397233     -2.004106      2.620393
  C      -6.564934     -2.542353      3.791582
  C      -7.477043     -2.892410      4.989675
  C      -6.663811     -3.258740      6.243540
  C      -7.318535     -4.244369      7.173475
  C      -7.751976     -5.494551      6.700018
  C      -8.326881     -6.436303      7.548760
  C      -8.486717     -6.179779      8.925779
  C      -9.095545     -7.183818      9.830283
  C      -8.981257     -8.562480      9.567712
  C      -9.545121     -9.508905     10.426158
  C     -10.235207     -9.102087     11.575670
  C     -10.359077     -7.738807     11.850467
  C      -9.800018     -6.793848     10.987395
  C      -8.042873     -4.934873      9.401724
  C      -7.479236     -3.989113      8.543033
  C      -1.468826     -4.715837      6.931096
  C      -2.982298     -4.492062      6.796136
  C      -3.789497     -4.959188      8.033518
  C      -3.249644     -6.146379      8.858226
  C      -4.156303     -6.445105     10.026941
  C      -4.291953     -5.535316     11.084820
  C      -5.168702     -5.775133     12.139634
  C      -5.947182     -6.940762     12.182150
  C      -6.907846     -7.177299     13.283272
  C      -7.136697     -8.467313     13.785555
  C      -8.067128     -8.690712     14.801260
  C      -8.790653     -7.627361     15.338280
  C      -8.570010     -6.337888     14.852318
  C      -7.639060     -6.116622     13.836832
  C      -5.796570     -7.862519     11.133888
  C      -4.918689     -7.614796     10.077931
  H       0.337398     -3.564188      1.871473
  H       0.103014     -2.070252      0.934054
  H      -0.465558     -3.615408      0.280180
  H      -1.511711     -2.086761      2.724000
  H      -3.693345     -2.132916      1.468794
  H      -2.823628     -2.680181      0.028623
  H      -1.567371     -0.586767     -0.102775
  H      -2.062070     -0.119416      1.533417
  H      -4.608616      0.234176      1.977261
  H      -6.663791      1.228706      1.074096
  H      -6.284118      2.913900     -3.081380
  H      -8.392631      3.801535     -4.019149
  H     -10.598361      3.156825     -3.007941
  H     -10.663070      1.600814     -1.052258
  H      -8.555798      0.687490     -0.136988
  H      -5.015355      0.996308     -2.909150
  H      -2.936322      0.027827     -1.992933
  H      -8.204518     -2.691700      2.328181
  H      -6.760079     -1.821210      1.743189
  H      -7.866500     -1.051936      2.909675
  H      -5.886472     -1.739750      4.114699
  H      -8.127171     -3.735968      4.699721
  H      -8.151982     -2.044779      5.199437
  H      -6.388359     -2.348544      6.797970
  H      -5.729340     -3.707546      5.867990
  H      -7.649157     -5.730402      5.637793
  H      -8.678707     -7.380060      7.130007
  H      -8.415888     -8.903797      8.695210
  H      -9.432588    -10.572313     10.202182
  H     -10.665469     -9.841243     12.256872
  H     -10.881951     -7.407188     12.751740
  H      -9.921573     -5.732603     11.211855
  H      -8.110570     -4.711023     10.469181
  H      -7.137692     -3.035003      8.952371
  H      -0.955426     -4.248515      6.083307
  H      -1.083503     -4.273129      7.859654
  H      -1.208945     -5.784279      6.937423
  H      -3.146379     -3.405780      6.723848
  H      -3.877729     -4.097150      8.713135
  H      -4.817322     -5.184976      7.710725
  H      -2.234145     -5.917092      9.222995
  H      -3.163842     -7.050421      8.234407
  H      -3.695500     -4.622764     11.085538
  H      -5.240014     -5.056855     12.957243
  H      -6.565379     -9.301879     13.381539
  H      -8.226010     -9.700635     15.179669
  H      -9.521794     -7.802592     16.130796
  H      -9.135890     -5.500173     15.259339
  H      -7.493337     -5.110041     13.443540
  H      -6.405511     -8.764597     11.126401
  H      -4.837974     -8.337319      9.262487
  N      -3.446293     -2.105082      4.319269
  N      -3.159900     -0.848518      4.624411
  H      -2.468085     -0.685718      5.374977
  H      -3.036532     -0.226394      3.832549
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.785642622062
  N      -2.271501     -3.973365      2.504477
  C      -2.373549     -5.112330      1.598375
  C      -2.960034     -6.300037      2.346310
  N      -4.176621     -5.881201      3.088794
  C      -5.348106     -5.690480      2.196827
  C      -6.364820     -4.766792      2.862784
  N      -5.680627     -3.620634      3.439649
  Mo     -3.731247     -3.840128      3.947868
  N      -3.486090     -5.017361      5.512729
  C      -3.568753     -6.473985      5.394142
  C      -4.478391     -6.800266      4.218273
  H      -3.999234     -6.938714      6.300161
  H      -2.563943     -6.929008      5.251295
  H      -5.518189     -6.611120      4.523862
  H      -4.393384     -7.857036      3.905581
  H      -7.103560     -4.460520      2.095677
  H      -6.942906     -5.337306      3.627546
  H      -4.978586     -5.214557      1.274136
  H      -5.800199     -6.664684      1.930563
  H      -1.383849     -5.416925      1.208553
  H      -2.995302     -4.884207      0.703761
  H      -2.227707     -6.640339      3.095922
  H      -3.182450     -7.146228      1.670861
  C      -0.355161     -3.012218      1.197313
  C      -1.699630     -2.770699      1.894208
  C      -2.716344     -2.080866      0.959898
  C      -2.402895     -0.617474      0.624802
  C      -3.614037      0.071548      0.058101
  C      -4.696781      0.399245      0.884279
  C      -5.868041      0.933454      0.363651
  C      -6.006247      1.169682     -1.011345
  C      -7.264800      1.696904     -1.572884
  C      -7.260719      2.589356     -2.660205
  C      -8.447415      3.069607     -3.200734
  C      -9.666565      2.666762     -2.668640
  C      -9.687073      1.781780     -1.586388
  C      -8.500536      1.303001     -1.045271
  C      -4.913972      0.865335     -1.834406
  C      -3.743941      0.324693     -1.307928
  C      -7.384176     -1.951646      2.681797
  C      -6.551051     -2.508572      3.844206
  C      -7.460987     -2.863489      5.042383
  C      -6.645927     -3.244787      6.289422
  C      -7.305972     -4.231157      7.215416
  C      -7.758376     -5.469213      6.740131
  C      -8.343061     -6.407906      7.586149
  C      -8.492627     -6.161403      8.961863
  C      -9.112473     -7.161287      9.863671
  C      -9.020934     -8.539369      9.595220
  C      -9.595878     -9.481438     10.451117
  C     -10.274614     -9.070782     11.603986
  C     -10.375893     -7.707976     11.884668
  C      -9.805605     -6.767502     11.024201
  C      -8.028232     -4.929929      9.439194
  C      -7.456241     -3.986441      8.583445
  C      -1.453653     -4.739034      6.920205
  C      -2.961929     -4.502618      6.791220
  C      -3.769555     -4.972854      8.026761
  C      -3.238340     -6.166393      8.843824
  C      -4.147350     -6.469448     10.009517
  C      -4.287601     -5.566194     11.067041
  C      -5.167256     -5.810016     12.118483
  C      -5.943443     -6.974386     12.158385
  C      -6.908677     -7.213065     13.255279
  C      -7.130661     -8.504284     13.761033
  C      -8.066984     -8.729549     14.771383
  C      -8.805209     -7.666562     15.298357
  C      -8.591798     -6.375897     14.808819
  C      -7.653687     -6.153002     13.799578
  C      -5.787306     -7.890701     11.110712
  C      -4.907293     -7.637547     10.057879
  H       0.338088     -3.548142      1.862000
  H       0.103169     -2.051659      0.929011
  H      -0.467905     -3.594625      0.272353
  H      -1.508836     -2.071340      2.721862
  H      -3.692788     -2.118947      1.465883
  H      -2.819629     -2.654699      0.025959
  H      -1.572382     -0.556709     -0.086929
  H      -2.080908     -0.100212      1.541407
  H      -4.633055      0.215126      1.957596
  H      -6.687113      1.179995      1.036251
  H      -6.313238      2.926735     -3.072340
  H      -8.418614      3.766792     -4.041445
  H     -10.594631      3.040083     -3.093764
  H     -10.633314      1.452865     -1.167677
  H      -8.529142      0.589113     -0.219272
  H      -4.994491      1.019210     -2.909044
  H      -2.918575      0.075227     -1.975792
  H      -8.199741     -2.629432      2.387172
  H      -6.749426     -1.767073      1.803311
  H      -7.842773     -0.997407      2.981564
  H      -5.864913     -1.713935      4.172822
  H      -8.116963     -3.700693      4.748966
  H      -8.129689     -2.014835      5.261674
  H      -6.363741     -2.340507      6.849158
  H      -5.715321     -3.694810      5.908016
  H      -7.665098     -5.696326      5.679101
  H      -8.710885     -7.340676      7.166269
  H      -8.464977     -8.884253      8.719982
  H      -9.501215    -10.544566     10.222249
  H     -10.713624     -9.806553     12.283180
  H     -10.889912     -7.373179     12.788408
  H      -9.909354     -5.706407     11.253708
  H      -8.086333     -4.715014     10.505221
  H      -7.099138     -3.042645      8.994285
  H      -0.940322     -4.269126      6.073818
  H      -1.062595     -4.306350      7.849193
  H      -1.202936     -5.808792      6.920422
  H      -3.115658     -3.416229      6.725245
  H      -3.852839     -4.116125      8.708932
  H      -4.796562     -5.191741      7.704607
  H      -2.222872     -5.945127      9.209571
  H      -3.157288     -7.064796      8.215217
  H      -3.693070     -4.655069     11.070179
  H      -5.242111     -5.096358     12.935855
  H      -6.548402     -9.338447     13.364815
  H      -8.220071     -9.740360     15.152868
  H      -9.542031     -7.843108     16.085952
  H      -9.169651     -5.538566     15.207627
  H      -7.514325     -5.145669     13.402819
  H      -6.394652     -8.791468     11.100168
  H      -4.822409     -8.355196      9.242651
  N      -3.426506     -2.090278      4.334293
  N      -3.133952     -0.839293      4.645447
  H      -2.440270     -0.685406      5.396529
  H      -2.974090     -0.217446      3.838829
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.786020556042
  N      -2.255304     -3.998313      2.521913
  C      -2.349651     -5.147758      1.629459
  C      -2.954314     -6.322237      2.379039
  N      -4.179465     -5.889627      3.090796
  C      -5.329491     -5.699816      2.176350
  C      -6.344877     -4.759425      2.809229
  N      -5.661361     -3.613394      3.387643
  Mo     -3.732996     -3.845042      3.939290
  N      -3.507088     -5.015079      5.518959
  C      -3.611673     -6.465161      5.407451
  C      -4.510085     -6.788306      4.223695
  H      -4.061279     -6.911006      6.308667
  H      -2.618326     -6.938371      5.285208
  H      -5.549556     -6.579691      4.510485
  H      -4.438474     -7.849004      3.921838
  H      -7.061954     -4.457179      2.025071
  H      -6.944159     -5.312516      3.564329
  H      -4.937512     -5.241203      1.258829
  H      -5.786496     -6.671988      1.911758
  H      -1.356509     -5.461121      1.260516
  H      -2.953527     -4.930003      0.723289
  H      -2.240733     -6.658174      3.144621
  H      -3.170179     -7.174665      1.708784
  C      -0.330661     -3.051897      1.212162
  C      -1.676683     -2.801321      1.903912
  C      -2.690824     -2.114376      0.964273
  C      -2.377776     -0.649220      0.631330
  C      -3.601901      0.042111      0.076291
  C      -4.686482      0.347656      0.916803
  C      -5.872209      0.881497      0.407947
  C      -6.022412      1.144683     -0.968532
  C      -7.295416      1.677616     -1.515843
  C      -7.313549      2.602952     -2.573715
  C      -8.516107      3.093477     -3.095493
  C      -9.728007      2.666601     -2.576901
  C      -9.725756      1.747483     -1.525917
  C      -8.524180      1.259762     -1.001398
  C      -4.927745      0.864200     -1.805494
  C      -3.744323      0.318950     -1.292164
  C      -7.349519     -1.937248      2.600639
  C      -6.529900     -2.492734      3.775709
  C      -7.453521     -2.835076      4.968446
  C      -6.652098     -3.216536      6.224958
  C      -7.320543     -4.195946      7.153311
  C      -7.780080     -5.431034      6.678609
  C      -8.353761     -6.372872      7.527237
  C      -8.485854     -6.131993      8.904481
  C      -9.084466     -7.140242      9.808186
  C      -8.986883     -8.515489      9.531196
  C      -9.536194     -9.466836     10.390590
  C     -10.194808     -9.068360     11.554907
  C     -10.302713     -7.708146     11.843715
  C      -9.757996     -6.758366     10.980079
  C      -8.019512     -4.900607      9.381697
  C      -7.457497     -3.954565      8.523480
  C      -1.477025     -4.747350      6.936412
  C      -2.984093     -4.501023      6.799104
  C      -3.800153     -4.959852      8.036543
  C      -3.272651     -6.150499      8.860510
  C      -4.183156     -6.448229     10.026449
  C      -4.318981     -5.539782     11.088555
  C      -5.194830     -5.784390     12.142941
  C      -5.969580     -6.956840     12.182135
  C      -6.924291     -7.203933     13.285076
  C      -7.141090     -8.500414     13.781051
  C      -8.061426     -8.733995     14.801745
  C      -8.788385     -7.674672     15.349672
  C      -8.581402     -6.378930     14.869307
  C      -7.659960     -6.147270     13.849123
  C      -5.820965     -7.874251     11.128513
  C      -4.946988     -7.618731     10.071841
  H       0.359772     -3.581104      1.885247
  H       0.132376     -2.094142      0.933172
  H      -0.442534     -3.645248      0.292169
  H      -1.487633     -2.097057      2.729358
  H      -3.668521     -2.152064      1.470504
  H      -2.795926     -2.688145      0.028182
  H      -1.546317     -0.581866     -0.088175
  H      -2.049426     -0.138212      1.555614
  H      -4.611245      0.145432      1.991825
  H      -6.693028      1.110599      1.091414
  H      -6.372420      2.960424     -2.972883
  H      -8.505302      3.818275     -3.910189
  H     -10.668641      3.048280     -2.987465
  H     -10.666175      1.399189     -1.118498
  H      -8.535137      0.520534     -0.199386
  H      -5.017957      1.038373     -2.881881
  H      -2.917718      0.086752     -1.971286
  H      -8.167238     -2.612764      2.303670
  H      -6.705395     -1.761944      1.726328
  H      -7.806687     -0.978185      2.887821
  H      -5.839886     -1.699517      4.104309
  H      -8.114085     -3.666738      4.674008
  H      -8.117441     -1.980207      5.177433
  H      -6.362753     -2.312247      6.780335
  H      -5.719947     -3.677327      5.852728
  H      -7.695218     -5.656833      5.615869
  H      -8.723058     -7.306647      7.108823
  H      -8.445268     -8.849321      8.646191
  H      -9.436595    -10.527680     10.155460
  H     -10.613087     -9.811406     12.236597
  H     -10.803123     -7.382906     12.755485
  H      -9.865144     -5.699528     11.215989
  H      -8.064211     -4.690929     10.448545
  H      -7.092170     -3.013996      8.932642
  H      -0.953807     -4.282788      6.089061
  H      -1.086460     -4.315401      7.869514
  H      -1.234158     -5.817264      6.941603
  H      -3.129544     -3.415394      6.728152
  H      -3.880847     -4.100422      8.718458
  H      -4.829387     -5.173244      7.712562
  H      -2.258455     -5.926102      9.229811
  H      -3.185200     -7.051873      8.234514
  H      -3.722741     -4.624946     11.092835
  H      -5.264869     -5.068213     12.964410
  H      -6.566905     -9.332126     13.368886
  H      -8.209901     -9.748971     15.175499
  H      -9.511541     -7.857930     16.146232
  H      -9.150663     -5.544365     15.284293
  H      -7.525302     -5.135674     13.460274
  H      -6.428606     -8.779871     11.116906
  H      -4.866703     -8.339659      9.252784
  N      -3.402254     -2.098753      4.325758
  N      -3.100643     -0.849025      4.632612
  H      -2.415688     -0.703747      5.387313
  H      -2.964898     -0.206962      3.831996
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.786516731035
  N      -2.297381     -3.994144      2.555476
  C      -2.385668     -5.149050      1.669056
  C      -3.002183     -6.315857      2.417323
  N      -4.233667     -5.875466      3.109572
  C      -5.370139     -5.683132      2.180104
  C      -6.383930     -4.730048      2.792270
  N      -5.698603     -3.585419      3.372890
  Mo     -3.785838     -3.832128      3.956697
  N      -3.565596     -5.000346      5.543120
  C      -3.686700     -6.445731      5.432034
  C      -4.582848     -6.760801      4.244744
  H      -4.147141     -6.882175      6.330872
  H      -2.701628     -6.932885      5.317975
  H      -5.620444     -6.535674      4.523063
  H      -4.525371     -7.823890      3.948291
  H      -7.086618     -4.428981      1.996380
  H      -6.998205     -5.270860      3.541023
  H      -4.963213     -5.235570      1.265870
  H      -5.831910     -6.652889      1.915233
  H      -1.389650     -5.468192      1.313317
  H      -2.977651     -4.936331      0.754911
  H      -2.300603     -6.650354      3.192944
  H      -3.212937     -7.171104      1.748394
  C      -0.359940     -3.059420      1.257334
  C      -1.711100     -2.801164      1.935726
  C      -2.714330     -2.118161      0.982532
  C      -2.389345     -0.655212      0.639020
  C      -3.597772      0.035440      0.061565
  C      -4.687627      0.362107      0.883489
  C      -5.856815      0.901110      0.354073
  C      -5.985689      1.145258     -1.025884
  C      -7.240754      1.687083     -1.593288
  C      -7.227860      2.585380     -2.676910
  C      -8.415359      3.087335     -3.213774
  C      -9.644119      2.701120     -2.682197
  C      -9.672733      1.809300     -1.605557
  C      -8.485485      1.308734     -1.067993
  C      -4.886755      0.840155     -1.845157
  C      -3.719267      0.292995     -1.310444
  C      -7.380740     -1.903880      2.579993
  C      -6.564817     -2.460959      3.757205
  C      -7.491050     -2.800959      4.948808
  C      -6.691721     -3.185377      6.204235
  C      -7.355908     -4.166133      7.133297
  C      -7.810518     -5.405436      6.656978
  C      -8.359844     -6.359587      7.506294
  C      -8.473411     -6.126157      8.885440
  C      -9.036569     -7.152615      9.788851
  C      -8.916814     -8.523740      9.497370
  C      -9.428502     -9.493619     10.357281
  C     -10.070750     -9.118000     11.536165
  C     -10.200500     -7.761915     11.839401
  C      -9.693599     -6.793554     10.975353
  C      -8.018420     -4.886891      9.364827
  C      -7.478804     -3.929668      8.505957
  C      -1.527442     -4.737939      6.946360
  C      -3.034335     -4.491622      6.819796
  C      -3.841795     -4.954767      8.061851
  C      -3.307038     -6.147857      8.874908
  C      -4.204285     -6.452526     10.048179
  C      -4.321453     -5.549838     11.117579
  C      -5.182102     -5.804664     12.180582
  C      -5.957281     -6.984176     12.222088
  C      -6.891044     -7.248080     13.335724
  C      -7.089555     -8.554849     13.823475
  C      -7.987292     -8.804401     14.856231
  C      -8.710379     -7.751272     15.424537
  C      -8.522185     -6.445542     14.952328
  C      -7.622641     -6.197699     13.920336
  C      -5.829651     -7.892940     11.160331
  C      -4.973479     -7.625333     10.094046
  H       0.324027     -3.582093      1.941609
  H       0.107341     -2.104321      0.971723
  H      -0.464587     -3.662708      0.341881
  H      -1.528376     -2.092117      2.759355
  H      -3.696746     -2.146518      1.482198
  H      -2.815706     -2.700249      0.049335
  H      -1.547906     -0.596652     -0.068888
  H      -2.071143     -0.135768      1.561858
  H      -4.627770      0.175632      1.960458
  H      -6.681333      1.150013      1.023297
  H      -6.273602      2.912894     -3.084846
  H      -8.380269      3.790810     -4.048562
  H     -10.573579      3.093011     -3.102924
  H     -10.626893      1.493161     -1.187087
  H      -8.521324      0.591635     -0.244327
  H      -4.960574      0.999715     -2.923365
  H      -2.888315      0.044303     -1.974894
  H      -8.198753     -2.579131      2.281382
  H      -6.734306     -1.729162      1.707175
  H      -7.838007     -0.944220      2.864773
  H      -5.871932     -1.669182      4.086336
  H      -8.155102     -3.628823      4.653954
  H      -8.151156     -1.944006      5.157645
  H      -6.394957     -2.283045      6.758193
  H      -5.761209     -3.651088      5.830704
  H      -7.733358     -5.629474      5.592030
  H      -8.720407     -7.300581      7.087182
  H      -8.386355     -8.838255      8.600200
  H      -9.311837    -10.550922     10.111099
  H     -10.459224     -9.875478     12.217990
  H     -10.689520     -7.454826     12.762140
  H      -9.816809     -5.738307     11.222495
  H      -8.050093     -4.682342     10.432897
  H      -7.115867     -2.985918      8.915396
  H      -1.007335     -4.267513      6.097761
  H      -1.132119     -4.310714      7.880874
  H      -1.285053     -5.808192      6.944942
  H      -3.178200     -3.406323      6.752707
  H      -3.915096     -4.098604      8.749045
  H      -4.874352     -5.165471      7.747045
  H      -2.290725     -5.921048      9.235820
  H      -3.221398     -7.046163      8.245236
  H      -3.722012     -4.631924     11.120200
  H      -5.237184     -5.093790     13.007616
  H      -6.518205     -9.381894     13.395151
  H      -8.120814     -9.827328     15.223541
  H      -9.415621     -7.947039     16.230698
  H      -9.088410     -5.615825     15.383262
  H      -7.502623     -5.178245     13.538369
  H      -6.439913     -8.801975     11.150174
  H      -4.909012     -8.340791      9.268987
  N      -3.427712     -2.092905      4.352743
  N      -3.113400     -0.845461      4.656345
  H      -2.407437     -0.713611      5.389642
  H      -2.986008     -0.196215      3.855658
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.786738887428
  N      -2.314191     -4.009600      2.563103
  C      -2.392640     -5.165395      1.677454
  C      -2.998970     -6.335176      2.430185
  N      -4.237072     -5.905357      3.117701
  C      -5.372941     -5.724153      2.184093
  C      -6.394371     -4.772151      2.785718
  N      -5.714787     -3.620459      3.358795
  Mo     -3.805688     -3.858259      3.959354
  N      -3.567059     -5.016021      5.551885
  C      -3.679530     -6.462755      5.443713
  C      -4.580824     -6.783527      4.260343
  H      -4.136132     -6.902226      6.346303
  H      -2.690520     -6.946885      5.327498
  H      -5.618462     -6.558028      4.540664
  H      -4.523916     -7.848405      3.969728
  H      -7.096383     -4.480905      1.984299
  H      -7.009833     -5.309132      3.537263
  H      -4.965707     -5.280768      1.267219
  H      -5.829215     -6.697756      1.924186
  H      -1.392317     -5.477713      1.321809
  H      -2.986440     -4.959417      0.760888
  H      -2.295723     -6.661589      3.208575
  H      -3.200138     -7.193961      1.762884
  C      -0.380845     -3.062725      1.265784
  C      -1.733745     -2.812267      1.944363
  C      -2.739579     -2.129913      0.992034
  C      -2.415319     -0.665457      0.653962
  C      -3.620174      0.030652      0.075332
  C      -4.709672      0.364254      0.895596
  C      -5.871392      0.919721      0.366268
  C      -5.993881      1.171431     -1.012292
  C      -7.238765      1.738667     -1.577063
  C      -7.206091      2.629988     -2.662728
  C      -8.384456      3.158767     -3.194806
  C      -9.624878      2.808749     -2.654259
  C      -9.673366      1.924338     -1.575515
  C      -8.494753      1.395847     -1.043880
  C      -4.896629      0.854809     -1.830915
  C      -3.736120      0.293747     -1.295947
  C      -7.408594     -1.951996      2.566699
  C      -6.585313     -2.499637      3.741626
  C      -7.503516     -2.843692      4.936294
  C      -6.697449     -3.224002      6.186513
  C      -7.351459     -4.211467      7.114321
  C      -7.787389     -5.460322      6.633032
  C      -8.324653     -6.421839      7.480626
  C      -8.448642     -6.184436      8.863022
  C      -9.002940     -7.217026      9.763231
  C      -8.857341     -8.586496      9.473264
  C      -9.362510     -9.562809     10.328397
  C     -10.024684     -9.195156     11.499951
  C     -10.179966     -7.840680     11.801554
  C      -9.678789     -6.865983     10.942946
  C      -8.014700     -4.934440      9.348058
  C      -7.483086     -3.971794      8.490673
  C      -1.518654     -4.731494      6.935490
  C      -3.028343     -4.497749      6.819730
  C      -3.822745     -4.959341      8.069129
  C      -3.284938     -6.152068      8.878911
  C      -4.174910     -6.447603     10.059181
  C      -4.272086     -5.546914     11.132432
  C      -5.138076     -5.779805     12.197174
  C      -5.938865     -6.933500     12.236036
  C      -6.888317     -7.166443     13.346095
  C      -7.124330     -8.461952     13.834357
  C      -8.052373     -8.680831     14.854789
  C      -8.768479     -7.607498     15.410088
  C      -8.539277     -6.313171     14.939401
  C      -7.608900     -6.096054     13.920201
  C      -5.829189     -7.842310     11.171259
  C      -4.967683     -7.597728     10.103364
  H       0.306995     -3.579807      1.951465
  H       0.081728     -2.105599      0.977264
  H      -0.482469     -3.668290      0.351258
  H      -1.554598     -2.104851      2.770579
  H      -3.722148     -2.161045      1.491123
  H      -2.840680     -2.708077      0.056181
  H      -1.570873     -0.603058     -0.050569
  H      -2.099119     -0.151768      1.580530
  H      -4.653155      0.174867      1.971710
  H      -6.694276      1.178744      1.035014
  H      -6.242400      2.930541     -3.076746
  H      -8.333487      3.856146     -4.031374
  H     -10.547443      3.222429     -3.070369
  H     -10.637053      1.636542     -1.149792
  H      -8.547055      0.685299     -0.217813
  H      -4.965292      1.020932     -2.907668
  H      -2.905314      0.040790     -1.958743
  H      -8.220895     -2.634969      2.272226
  H      -6.766770     -1.773917      1.691983
  H      -7.873308     -0.995840      2.850247
  H      -5.895830     -1.703156      4.066329
  H      -8.165072     -3.674505      4.644631
  H      -8.166632     -1.990233      5.147524
  H      -6.400901     -2.321193      6.739775
  H      -5.765591     -3.685709      5.808129
  H      -7.701997     -5.687810      5.565084
  H      -8.669908     -7.371315      7.057787
  H      -8.311068     -8.893307      8.581324
  H      -9.225600    -10.618629     10.084123
  H     -10.408163     -9.957613     12.177643
  H     -10.684988     -7.540143     12.718505
  H      -9.822273     -5.812221     11.187817
  H      -8.056959     -4.725071     10.419567
  H      -7.136470     -3.018749      8.903577
  H      -1.007513     -4.258341      6.083461
  H      -1.121389     -4.298267      7.866341
  H      -1.266508     -5.801031      6.934164
  H      -3.180201     -3.412739      6.748530
  H      -3.888308     -4.102555      8.756691
  H      -4.858112     -5.167440      7.765061
  H      -2.266216     -5.927161      9.231652
  H      -3.206589     -7.051682      8.251159
  H      -3.655094     -4.645593     11.135323
  H      -5.180633     -5.067909     13.026286
  H      -6.563159     -9.304409     13.413664
  H      -8.217799     -9.695120     15.220674
  H      -9.499621     -7.778916     16.205321
  H      -9.099312     -5.467704     15.360005
  H      -7.460312     -5.084575     13.537142
  H      -6.462867     -8.726695     11.157998
  H      -4.921802     -8.307808      9.274259
  N      -3.443851     -2.118590      4.358201
  N      -3.127920     -0.870290      4.655666
  H      -2.394164     -0.724374      5.360036
  H      -3.033920     -0.208954      3.866735
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.786314472669
  N      -2.332541     -4.010100      2.550702
  C      -2.406840     -5.163222      1.661428
  C      -2.993080     -6.340331      2.421979
  N      -4.231030     -5.925511      3.123947
  C      -5.382138     -5.759817      2.201234
  C      -6.411396     -4.817635      2.810384
  N      -5.736437     -3.655360      3.367704
  Mo     -3.815853     -3.872342      3.955563
  N      -3.547029     -5.016924      5.550633
  C      -3.635095     -6.470568      5.448563
  C      -4.548181     -6.806953      4.275661
  H      -4.077812     -6.919716      6.359235
  H      -2.634058     -6.940428      5.323572
  H      -5.587307     -6.596913      4.568269
  H      -4.478702     -7.871866      3.987032
  H      -7.128222     -4.538279      2.013931
  H      -7.013603     -5.357912      3.574620
  H      -4.989948     -5.314180      1.275656
  H      -5.830200     -6.739513      1.951135
  H      -1.404357     -5.464712      1.295388
  H      -3.012213     -4.960855      0.748214
  H      -2.276840     -6.660200      3.193984
  H      -3.191851     -7.200335      1.755887
  C      -0.406019     -3.052834      1.251464
  C      -1.757716     -2.808108      1.934184
  C      -2.766236     -2.122178      0.986770
  C      -2.437792     -0.657996      0.651961
  C      -3.633704      0.044274      0.067055
  C      -4.719567      0.402753      0.883896
  C      -5.869710      0.972818      0.349829
  C      -5.984494      1.210585     -1.030753
  C      -7.215523      1.790924     -1.603138
  C      -7.156199      2.659948     -2.705638
  C      -8.317129      3.192563     -3.255519
  C      -9.567339      2.869905     -2.714685
  C      -9.643143      2.009963     -1.616922
  C      -8.481623      1.477096     -1.068054
  C      -4.891980      0.866226     -1.846431
  C      -3.742239      0.294658     -1.305974
  C      -7.451254     -2.007948      2.589033
  C      -6.612243     -2.541175      3.755271
  C      -7.513611     -2.887159      4.959889
  C      -6.695631     -3.263360      6.200774
  C      -7.338731     -4.254664      7.130666
  C      -7.798515     -5.489792      6.653050
  C      -8.340726     -6.447301      7.503370
  C      -8.443852     -6.220929      8.884183
  C      -9.012645     -7.245138      9.787222
  C      -8.889076     -8.616109      9.495480
  C      -9.414443     -9.584774     10.350519
  C     -10.076551     -9.207080     11.523180
  C     -10.209021     -7.850766     11.826872
  C      -9.686308     -6.884061     10.968892
  C      -7.980895     -4.987909      9.365060
  C      -7.446536     -4.027315      8.505298
  C      -1.498222     -4.675120      6.944855
  C      -3.019995     -4.474363      6.818901
  C      -3.815706     -4.939628      8.067543
  C      -3.256902     -6.119751      8.888191
  C      -4.154174     -6.424192     10.062135
  C      -4.265059     -5.517443     11.138960
  C      -5.137276     -5.756929     12.198945
  C      -5.935974     -6.916627     12.227816
  C      -6.888219     -7.158121     13.335183
  C      -7.150232     -8.452719     13.796735
  C      -8.075161     -8.680634     14.819012
  C      -8.755850     -7.618532     15.406767
  C      -8.499397     -6.325326     14.963544
  C      -7.576885     -6.098446     13.939441
  C      -5.815160     -7.829573     11.158662
  C      -4.942647     -7.584917     10.096731
  H       0.284466     -3.572605      1.932526
  H       0.054728     -2.094678      0.967280
  H      -0.508957     -3.652894      0.334619
  H      -1.577699     -2.104586      2.763101
  H      -3.747932     -2.152717      1.487015
  H      -2.869420     -2.696793      0.049433
  H      -1.590028     -0.598357     -0.046798
  H      -2.124790     -0.145455      1.579353
  H      -4.667777      0.224942      1.961274
  H      -6.688959      1.254177      1.015950
  H      -6.183226      2.936252     -3.123225
  H      -8.244538      3.869929     -4.108094
  H     -10.475542      3.284659     -3.146421
  H     -10.614377      1.743082     -1.191855
  H      -8.554356      0.783476     -0.229160
  H      -4.955787      1.021372     -2.924563
  H      -2.914250      0.022099     -1.966100
  H      -8.258273     -2.699285      2.306731
  H      -6.821028     -1.829403      1.707640
  H      -7.921286     -1.054924      2.872736
  H      -5.928264     -1.737504      4.069355
  H      -8.174586     -3.721806      4.676889
  H      -8.177144     -2.036070      5.175810
  H      -6.397902     -2.359904      6.753181
  H      -5.764712     -3.717528      5.815085
  H      -7.737276     -5.704383      5.587452
  H      -8.712773     -7.380500      7.085374
  H      -8.344630     -8.929992      8.602101
  H      -9.295043    -10.641954     10.105174
  H     -10.477560     -9.963503     12.200165
  H     -10.714930     -7.542034     12.744388
  H      -9.813752     -5.828378     11.213929
  H      -8.008327     -4.787345     10.435504
  H      -7.081969     -3.084166      8.915426
  H      -0.989509     -4.202357      6.091691
  H      -1.115734     -4.219234      7.874577
  H      -1.219691     -5.742514      6.953462
  H      -3.196321     -3.388262      6.741720
  H      -3.903193     -4.072714      8.752664
  H      -4.850948     -5.171252      7.756047
  H      -2.242143     -5.871876      9.251279
  H      -3.154765     -7.025480      8.263092
  H      -3.651779     -4.608343     11.149099
  H      -5.188694     -5.041758     13.031547
  H      -6.614571     -9.287215     13.352068
  H      -8.262442     -9.693951     15.162620
  H      -9.480657     -7.797570     16.205805
  H      -9.028901     -5.489096     15.411133
  H      -7.404362     -5.088015     13.580199
  H      -6.445740     -8.721330     11.138552
  H      -4.885380     -8.301753      9.264959
  N      -3.466588     -2.126572      4.345965
  N      -3.159513     -0.874560      4.643487
  H      -2.421025     -0.719421      5.342580
  H      -3.083175     -0.215083      3.865364
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.786848706332
  N      -2.318237     -4.004802      2.536058
  C      -2.384985     -5.154805      1.646182
  C      -2.964639     -6.338109      2.403226
  N      -4.203633     -5.931920      3.106508
  C      -5.354408     -5.770942      2.185427
  C      -6.391010     -4.842137      2.800525
  N      -5.727499     -3.676754      3.363449
  Mo     -3.801279     -3.876815      3.939551
  N      -3.530600     -5.022618      5.532582
  C      -3.607855     -6.479437      5.428422
  C      -4.514568     -6.822108      4.253552
  H      -4.049185     -6.934075      6.337089
  H      -2.601825     -6.941218      5.304215
  H      -5.556272     -6.624773      4.544189
  H      -4.432120     -7.885197      3.961295
  H      -7.110440     -4.563370      2.007442
  H      -6.987449     -5.394140      3.561952
  H      -4.966026     -5.315310      1.262611
  H      -5.793611     -6.753721      1.930812
  H      -1.382407     -5.448807      1.282012
  H      -2.989016     -4.952639      0.733959
  H      -2.247249     -6.656566      3.173983
  H      -3.158830     -7.196896      1.735871
  C      -0.393211     -3.039062      1.245799
  C      -1.745833     -2.799386      1.925462
  C      -2.752943     -2.110823      0.979450
  C      -2.426605     -0.645998      0.650903
  C      -3.624750      0.059523      0.070468
  C      -4.708050      0.419810      0.893714
  C      -5.861298      0.992805      0.365290
  C      -5.981499      1.231686     -1.016048
  C      -7.217210      1.810431     -1.584049
  C      -7.162449      2.684327     -2.683381
  C      -8.327247      3.212157     -3.231981
  C      -9.576248      2.878587     -2.694236
  C      -9.647540      2.014101     -1.599209
  C      -8.482339      1.486734     -1.050899
  C      -4.891234      0.886465     -1.838129
  C      -3.738254      0.311984     -1.303153
  C      -7.451758     -2.046095      2.578965
  C      -6.614871     -2.573059      3.749517
  C      -7.520365     -2.929083      4.948080
  C      -6.704972     -3.291686      6.196851
  C      -7.346594     -4.279129      7.131836
  C      -7.797174     -5.522341      6.663436
  C      -8.348733     -6.468813      7.521575
  C      -8.469619     -6.223019      8.900822
  C      -9.050334     -7.233641      9.813501
  C      -8.919012     -8.610091      9.545934
  C      -9.453846     -9.565400     10.412348
  C     -10.132788     -9.168537     11.572854
  C     -10.272001     -7.806676     11.852806
  C      -9.740734     -6.853206     10.982958
  C      -8.012945     -4.983704      9.371860
  C      -7.470346     -4.033593      8.504670
  C      -1.487346     -4.683494      6.937879
  C      -3.008730     -4.477665      6.803814
  C      -3.811572     -4.938336      8.050334
  C      -3.263951     -6.122366      8.873192
  C      -4.164261     -6.423056     10.045920
  C      -4.270702     -5.523347     11.118890
  C      -5.142324     -5.760332     12.179336
  C      -5.943937     -6.912920     12.213712
  C      -6.890912     -7.154051     13.324595
  C      -7.132140     -8.453447     13.806342
  C      -8.037828     -8.682252     14.840656
  C      -8.723383     -7.615888     15.418473
  C      -8.492779     -6.317160     14.952015
  C      -7.586728     -6.090091     13.917623
  C      -5.825630     -7.822229     11.149423
  C      -4.954923     -7.577260     10.085859
  H       0.295579     -3.563805      1.923754
  H       0.066393     -2.079914      0.970783
  H      -0.493310     -3.631661      0.325825
  H      -1.569215     -2.099303      2.756321
  H      -3.734278     -2.144292      1.476885
  H      -2.852942     -2.681132      0.041484
  H      -1.579997     -0.584464     -0.047921
  H      -2.113455     -0.136971      1.579840
  H      -4.652076      0.240761      1.971658
  H      -6.678910      1.274623      1.036147
  H      -6.190215      2.967715     -3.099529
  H      -8.258375      3.893146     -4.082469
  H     -10.487210      3.288590     -3.125917
  H     -10.617545      1.738590     -1.176995
  H      -8.550775      0.788924     -0.214933
  H      -4.959960      1.041853     -2.917279
  H      -2.912312      0.037421     -1.968516
  H      -8.251623     -2.742864      2.291354
  H      -6.817977     -1.862113      1.700713
  H      -7.930661     -1.097664      2.861823
  H      -5.941649     -1.764312      4.069186
  H      -8.169711     -3.773108      4.661138
  H      -8.196839     -2.084550      5.158510
  H      -6.420535     -2.381296      6.746359
  H      -5.766696     -3.738148      5.819816
  H      -7.725568     -5.749691      5.599818
  H      -8.716099     -7.407050      7.111289
  H      -8.360995     -8.938812      8.663081
  H      -9.328319    -10.626954     10.186068
  H     -10.541395     -9.914578     12.258868
  H     -10.790527     -7.482914     12.760654
  H      -9.873251     -5.793117     11.209144
  H      -8.054699     -4.768292     10.441531
  H      -7.114385     -3.083256      8.908096
  H      -0.975509     -4.219612      6.083563
  H      -1.105952     -4.222636      7.864370
  H      -1.211380     -5.750730      6.955762
  H      -3.182373     -3.390974      6.723578
  H      -3.896275     -4.072683      8.733064
  H      -4.845926     -5.164099      7.735560
  H      -2.248958     -5.882109      9.237233
  H      -3.166886     -7.026862      8.249163
  H      -3.653540     -4.622742     11.126142
  H      -5.187917     -5.052926     13.009223
  H      -6.588259     -9.291656     13.372086
  H      -8.203835     -9.700105     15.203242
  H      -9.431901     -7.795695     16.227441
  H      -9.027506     -5.477621     15.391105
  H      -7.432260     -5.076222     13.541516
  H      -6.455886     -8.711913     11.134105
  H      -4.900168     -8.290120      9.257639
  N      -3.480012     -2.126765      4.327627
  N      -3.189371     -0.874378      4.633317
  H      -2.489993     -0.725378      5.370668
  H      -3.108543     -0.226351      3.854147
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.787333640089
  N      -2.306747     -3.999798      2.527469
  C      -2.390296     -5.149389      1.636388
  C      -2.978942     -6.328514      2.392239
  N      -4.209500     -5.910492      3.103371
  C      -5.363005     -5.735061      2.189744
  C      -6.388108     -4.803945      2.819278
  N      -5.714936     -3.647632      3.389662
  Mo     -3.782684     -3.858434      3.939343
  N      -3.523049     -5.015416      5.526238
  C      -3.615402     -6.468514      5.420232
  C      -4.525635     -6.802078      4.246878
  H      -4.055346     -6.917647      6.328480
  H      -2.617153     -6.937640      5.291376
  H      -5.564536     -6.597652      4.540106
  H      -4.451379     -7.864508      3.950578
  H      -7.110416     -4.513687      2.034266
  H      -6.982201     -5.359056      3.578631
  H      -4.976860     -5.275221      1.269283
  H      -5.810373     -6.712870      1.929299
  H      -1.393756     -5.453095      1.266974
  H      -2.996489     -4.940445      0.728735
  H      -2.261338     -6.655741      3.158141
  H      -3.185399     -7.184142      1.723820
  C      -0.377213     -3.048158      1.233615
  C      -1.727068     -2.798995      1.915759
  C      -2.731831     -2.106409      0.971414
  C      -2.404620     -0.641589      0.645131
  C      -3.605401      0.062037      0.068948
  C      -4.692590      0.399393      0.891197
  C      -5.853055      0.957255      0.364137
  C      -5.976221      1.207268     -1.013937
  C      -7.224746      1.762796     -1.580043
  C      -7.198724      2.652456     -2.671419
  C      -8.381110      3.163233     -3.209265
  C      -9.618006      2.795442     -2.669912
  C      -9.659801      1.913824     -1.584118
  C      -8.477281      1.403725     -1.046673
  C      -4.880206      0.890158     -1.833938
  C      -3.720563      0.327099     -1.300943
  C      -7.422748     -1.992937      2.611334
  C      -6.594646     -2.539578      3.782242
  C      -7.508935     -2.899912      4.974392
  C      -6.699102     -3.269524      6.227291
  C      -7.348078     -4.256498      7.158982
  C      -7.780358     -5.508917      6.687274
  C      -8.335272     -6.456132      7.541589
  C      -8.477583     -6.201777      8.920356
  C      -9.059074     -7.213897      9.828996
  C      -8.925372     -8.589323      9.563092
  C      -9.461048     -9.545305     10.425572
  C     -10.141300     -9.150538     11.581219
  C     -10.282682     -7.789869     11.859742
  C      -9.752004     -6.835545     10.993135
  C      -8.039539     -4.952807      9.394860
  C      -7.493494     -4.002571      8.531524
  C      -1.480806     -4.729861      6.918267
  C      -2.988146     -4.487786      6.793126
  C      -3.791891     -4.935919      8.040765
  C      -3.263080     -6.124401      8.863903
  C      -4.169142     -6.420827     10.032486
  C      -4.293754     -5.513370     11.096942
  C      -5.167693     -5.755092     12.153361
  C      -5.951354     -6.922965     12.192504
  C      -6.901571     -7.170406     13.297852
  C      -7.131279     -8.469853     13.781585
  C      -8.044916     -8.704072     14.807339
  C      -8.751242     -7.642779     15.373821
  C      -8.531746     -6.344116     14.905503
  C      -7.617415     -6.111731     13.879787
  C      -5.814850     -7.838488     11.136482
  C      -4.943587     -7.586775     10.076965
  H       0.309193     -3.576434      1.910789
  H       0.087262     -2.091732      0.956853
  H      -0.482531     -3.641724      0.314114
  H      -1.545185     -2.098732      2.745452
  H      -3.712703     -2.138055      1.469873
  H      -2.833750     -2.675655      0.033453
  H      -1.559841     -0.578884     -0.055418
  H      -2.090228     -0.133911      1.573849
  H      -4.636020      0.208626      1.966008
  H      -6.675662      1.215479      1.032773
  H      -6.237506      2.964782     -3.085740
  H      -8.335754      3.858751     -4.051487
  H     -10.543595      3.193779     -3.091426
  H     -10.620649      1.612705     -1.159153
  H      -8.523090      0.694469     -0.215790
  H      -4.950457      1.054019     -2.910768
  H      -2.891294      0.070399     -1.965256
  H      -8.229925     -2.679160      2.313730
  H      -6.782743     -1.807344      1.736706
  H      -7.893346     -1.041744      2.900784
  H      -5.915314     -1.739236      4.112454
  H      -8.158178     -3.741439      4.679815
  H      -8.186213     -2.055276      5.185969
  H      -6.416572     -2.360651      6.780218
  H      -5.760816     -3.718308      5.853023
  H      -7.687021     -5.745584      5.623110
  H      -8.683873     -7.404901      7.127647
  H      -8.366542     -8.916874      8.684062
  H      -9.334303    -10.606040     10.200020
  H     -10.549366     -9.897286     12.264686
  H     -10.801440     -7.467739     12.764291
  H      -9.885593     -5.776438     11.218487
  H      -8.096514     -4.731266     10.464149
  H      -7.150683     -3.046133      8.937358
  H      -0.969278     -4.277058      6.061349
  H      -1.082748     -4.283006      7.837897
  H      -1.231979     -5.799167      6.938002
  H      -3.135081     -3.401869      6.712362
  H      -3.861753     -4.073978      8.718389
  H      -4.824267     -5.145178      7.729997
  H      -2.249364     -5.896253      9.229926
  H      -3.173480     -7.025743      8.240419
  H      -3.690449     -4.601561     11.100651
  H      -5.228371     -5.040333     12.976866
  H      -6.573613     -9.303480     13.355053
  H      -8.203432     -9.721510     15.170805
  H      -9.467834     -7.826507     16.175248
  H      -9.084353     -5.508187     15.334823
  H      -7.473401     -5.097902     13.500585
  H      -6.430697     -8.740501     11.124231
  H      -4.872473     -8.307276      9.255704
  N      -3.459933     -2.108123      4.323780
  N      -3.163281     -0.859243      4.633423
  H      -2.458411     -0.711604      5.368052
  H      -3.054937     -0.214970      3.849158
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.786932705655
  N      -2.314257     -4.002908      2.543949
  C      -2.401114     -5.161320      1.663567
  C      -2.996265     -6.331040      2.426968
  N      -4.226387     -5.901804      3.130104
  C      -5.376592     -5.727732      2.213030
  C      -6.396952     -4.787651      2.832433
  N      -5.719550     -3.630557      3.398495
  Mo     -3.790850     -3.844902      3.951511
  N      -3.532154     -4.994297      5.547025
  C      -3.636900     -6.444449      5.450259
  C      -4.549826     -6.780334      4.280064
  H      -4.080903     -6.879981      6.359264
  H      -2.646504     -6.922977      5.328077
  H      -5.586483     -6.564772      4.570487
  H      -4.484920     -7.845341      3.991967
  H      -7.114199     -4.500375      2.044090
  H      -6.996188     -5.333559      3.591215
  H      -4.985500     -5.277483      1.292341
  H      -5.828738     -6.704472      1.957310
  H      -1.405449     -5.471090      1.298413
  H      -3.004556     -4.960028      0.753663
  H      -2.283286     -6.654597      3.196994
  H      -3.205328     -7.191566      1.764698
  C      -0.388619     -3.064368      1.228869
  C      -1.736550     -2.807901      1.914039
  C      -2.747264     -2.132613      0.963015
  C      -2.417654     -0.669918      0.611192
  C      -3.620165      0.020568      0.027415
  C      -4.709083      0.360695      0.847297
  C      -5.866903      0.918435      0.316433
  C      -5.984457      1.167938     -1.062527
  C      -7.220343      1.749835     -1.626900
  C      -7.170544      2.649977     -2.697795
  C      -8.340240      3.194945     -3.228316
  C      -9.588606      2.851341     -2.701658
  C      -9.653698      1.957515     -1.638502
  C      -8.483820      1.413817     -1.107171
  C      -4.888185      0.843152     -1.881151
  C      -3.732374      0.277380     -1.345189
  C      -7.414546     -1.961222      2.611600
  C      -6.593710     -2.514595      3.786512
  C      -7.513720     -2.866940      4.978302
  C      -6.709625     -3.242287      6.234305
  C      -7.364560     -4.226417      7.165471
  C      -7.809261     -5.472165      6.692852
  C      -8.354237     -6.425173      7.545538
  C      -8.474031     -6.183247      8.923198
  C      -9.038046     -7.205480      9.829070
  C      -8.901130     -8.577502      9.551382
  C      -9.417582     -9.543677     10.411536
  C     -10.082225     -9.162775     11.575849
  C     -10.228530     -7.805493     11.865444
  C      -9.715900     -6.840929     11.001850
  C      -8.027253     -4.938470      9.399048
  C      -7.490332     -3.983243      8.537285
  C      -1.489425     -4.691341      6.951556
  C      -3.002542     -4.462041      6.817813
  C      -3.809777     -4.917493      8.062775
  C      -3.263159     -6.100381      8.882407
  C      -4.162793     -6.415735     10.049498
  C      -4.279643     -5.528397     11.124019
  C      -5.147296     -5.789909     12.179673
  C      -5.931325     -6.958871     12.207446
  C      -6.883663     -7.220645     13.307046
  C      -7.110867     -8.525287     13.772281
  C      -8.040751     -8.770846     14.783949
  C      -8.768661     -7.715517     15.353109
  C      -8.549349     -6.412413     14.904619
  C      -7.616727     -6.168806     13.894357
  C      -5.802472     -7.853220     11.140903
  C      -4.938642     -7.581440     10.082690
  H       0.302999     -3.577739      1.914790
  H       0.073467     -2.108915      0.930232
  H      -0.497593     -3.677315      0.318816
  H      -1.553078     -2.094928      2.734682
  H      -3.726717     -2.155982      1.472286
  H      -2.857649     -2.718732      0.030945
  H      -1.571303     -0.613724     -0.095055
  H      -2.099828     -0.146124      1.534894
  H      -4.653345      0.177472      1.924762
  H      -6.688750      1.186082      0.985123
  H      -6.200637      2.945179     -3.099537
  H      -8.276634      3.900155     -4.051810
  H     -10.504691      3.277297     -3.116747
  H     -10.623717      1.674871     -1.224362
  H      -8.548197      0.696688     -0.293083
  H      -4.953718      1.009408     -2.957621
  H      -2.901319      0.019608     -2.006924
  H      -8.227113     -2.641469      2.311981
  H      -6.769519     -1.781653      1.738634
  H      -7.879160     -1.005295      2.897673
  H      -5.908137     -1.718292      4.117053
  H      -8.168324     -3.703088      4.683709
  H      -8.185412     -2.017610      5.187555
  H      -6.421160     -2.335698      6.787210
  H      -5.771797     -3.696918      5.863507
  H      -7.728848     -5.701822      5.628862
  H      -8.707958     -7.372145      7.130915
  H      -8.353978     -8.893417      8.664885
  H      -9.287477    -10.601916     10.177216
  H     -10.474738     -9.917653     12.257442
  H     -10.735579     -7.494368     12.776902
  H      -9.851849     -5.784464     11.236131
  H      -8.062531     -4.729466     10.465883
  H      -7.132599     -3.034996      8.942554
  H      -0.966453     -4.223732      6.100527
  H      -1.103871     -4.246203      7.885952
  H      -1.233204     -5.761745      6.960915
  H      -3.156168     -3.375741      6.739958
  H      -3.893929     -4.052162      8.744493
  H      -4.842441     -5.142027      7.746725
  H      -2.251503     -5.857625      9.249579
  H      -3.159857     -7.000221      8.255677
  H      -3.675466     -4.616555     11.136105
  H      -5.202998     -5.089285     13.010702
  H      -6.540718     -9.353929     13.341310
  H      -8.199543     -9.791786     15.131445
  H      -9.502076     -7.907498     16.141297
  H      -9.121108     -5.580406     15.334476
  H      -7.477656     -5.150472     13.527312
  H      -6.423491     -8.748312     11.117510
  H      -4.878048     -8.280362      9.252355
  N      -3.458874     -2.092870      4.327463
  N      -3.156188     -0.845461      4.636821
  H      -2.451435     -0.704740      5.369863
  H      -3.039968     -0.193508      3.845784
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.787320481417
  N      -2.312461     -4.009136      2.539887
  C      -2.402916     -5.160583      1.648229
  C      -3.001266     -6.333476      2.401750
  N      -4.230934     -5.905830      3.106509
  C      -5.378966     -5.718623      2.188360
  C      -6.395574     -4.775600      2.814431
  N      -5.713808     -3.626145      3.390403
  Mo     -3.789277     -3.856816      3.944979
  N      -3.525402     -5.023309      5.531030
  C      -3.640727     -6.469224      5.422077
  C      -4.558709     -6.787230      4.251003
  H      -4.086425     -6.907742      6.330095
  H      -2.655726     -6.956556      5.293289
  H      -5.593084     -6.564367      4.544283
  H      -4.503350     -7.850966      3.954317
  H      -7.110877     -4.478403      2.025925
  H      -6.998619     -5.322103      3.569201
  H      -4.984618     -5.264580      1.270840
  H      -5.835001     -6.691475      1.924013
  H      -1.406727     -5.473258      1.279949
  H      -3.006422     -4.949601      0.738778
  H      -2.290140     -6.667110      3.169976
  H      -3.212334     -7.187438      1.730736
  C      -0.384476     -3.063383      1.234368
  C      -1.731872     -2.810566      1.921838
  C      -2.742318     -2.121548      0.979885
  C      -2.420374     -0.654119      0.655908
  C      -3.623922      0.045318      0.078646
  C      -4.715735      0.370617      0.899007
  C      -5.876628      0.928850      0.370597
  C      -5.995005      1.191364     -1.006863
  C      -7.237938      1.758328     -1.574276
  C      -7.199032      2.649786     -2.661560
  C      -8.371129      3.167737     -3.208198
  C      -9.611754      2.806912     -2.680440
  C      -9.667169      1.924830     -1.597642
  C      -8.494742      1.407266     -1.051173
  C      -4.895200      0.883928     -1.824802
  C      -3.735665      0.320234     -1.290940
  C      -7.405177     -1.944498      2.623362
  C      -6.583911     -2.512074      3.790303
  C      -7.501937     -2.876310      4.977820
  C      -6.698754     -3.266299      6.225250
  C      -7.355768     -4.257936      7.146515
  C      -7.796375     -5.500681      6.662470
  C      -8.339398     -6.463077      7.506931
  C      -8.466633     -6.231385      8.887466
  C      -9.031554     -7.263457      9.784312
  C      -8.867241     -8.634189      9.504315
  C      -9.384369     -9.610001     10.356572
  C     -10.079158     -9.239994     11.514058
  C     -10.253537     -7.884124     11.805289
  C      -9.738113     -6.909989     10.950757
  C      -8.027090     -4.987829      9.374994
  C      -7.487094     -4.025482      8.521156
  C      -1.478327     -4.748521      6.927644
  C      -2.986815     -4.503679      6.799269
  C      -3.794941     -4.949948      8.048012
  C      -3.260593     -6.134849      8.874443
  C      -4.161730     -6.426581     10.046571
  C      -4.271066     -5.518035     11.112733
  C      -5.148942     -5.741831     12.169626
  C      -5.951075     -6.893365     12.208355
  C      -6.906870     -7.119311     13.314164
  C      -7.154907     -8.414808     13.804337
  C      -8.072173     -8.628133     14.832520
  C      -8.765025     -7.549743     15.394749
  C      -8.527040     -6.255310     14.920245
  C      -7.608191     -6.043697     13.892803
  C      -5.828540     -7.812016     11.150757
  C      -4.955293     -7.576401     10.089723
  H       0.305978     -3.584756      1.913887
  H       0.080320     -2.108167      0.945448
  H      -0.494503     -3.665861      0.319345
  H      -1.547676     -2.108579      2.751020
  H      -3.722125     -2.155692      1.483306
  H      -2.848823     -2.689241      0.038998
  H      -1.572104     -0.582326     -0.042320
  H      -2.110469     -0.150084      1.589131
  H      -4.659630      0.173053      1.973808
  H      -6.702215      1.181566      1.038113
  H      -6.233703      2.955135     -3.068201
  H      -8.314878      3.863255     -4.048203
  H     -10.528761      3.209520     -3.110310
  H     -10.630832      1.628209     -1.183426
  H      -8.550263      0.696074     -0.224874
  H      -4.961947      1.059076     -2.900534
  H      -2.902878      0.073059     -1.953402
  H      -8.219039     -2.621463      2.317436
  H      -6.761825     -1.755881      1.751898
  H      -7.867800     -0.991564      2.919191
  H      -5.894502     -1.720582      4.128522
  H      -8.159841     -3.706238      4.676703
  H      -8.169465     -2.029656      5.197165
  H      -6.403526     -2.367392      6.785318
  H      -5.762857     -3.720213      5.849306
  H      -7.712441     -5.721585      5.596054
  H      -8.689342     -7.408091      7.084237
  H      -8.296545     -8.940361      8.623354
  H      -9.231856    -10.667045     10.121741
  H     -10.473149    -10.002324     12.189134
  H     -10.784897     -7.581662     12.710835
  H      -9.895808     -5.854684     11.185645
  H      -8.069700     -4.786008     10.444854
  H      -7.134002     -3.078360      8.935264
  H      -0.953409     -4.283944      6.074587
  H      -1.085040     -4.309527      7.861175
  H      -1.233791     -5.820347      6.936882
  H      -3.127228     -3.417485      6.721836
  H      -3.867855     -4.083711      8.727438
  H      -4.830323     -5.161834      7.736450
  H      -2.246840     -5.899842      9.238868
  H      -3.166158     -7.040218      8.255139
  H      -3.654109     -4.617332     11.116053
  H      -5.199691     -5.022992     12.993736
  H      -6.607145     -9.262474     13.382020
  H      -8.244439     -9.642990     15.200888
  H      -9.485049     -7.717016     16.197945
  H      -9.069933     -5.405803     15.345484
  H      -7.451017     -5.032309     13.508269
  H      -6.463128     -8.694802     11.135306
  H      -4.900970     -8.291802      9.265606
  N      -3.435270     -2.117748      4.345463
  N      -3.125163     -0.876350      4.663191
  H      -2.409118     -0.736948      5.388985
  H      -3.024333     -0.204094      3.888424
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.787519042286
  N      -2.320462     -4.008817      2.527186
  C      -2.399054     -5.159912      1.637414
  C      -2.980135     -6.340069      2.397249
  N      -4.213284     -5.927684      3.107807
  C      -5.369370     -5.760024      2.195060
  C      -6.398334     -4.831585      2.821878
  N      -5.728716     -3.669865      3.387000
  Mo     -3.795295     -3.870569      3.934613
  N      -3.511850     -5.019342      5.526679
  C      -3.601296     -6.473511      5.424457
  C      -4.521553     -6.811818      4.259494
  H      -4.035075     -6.922878      6.337797
  H      -2.602191     -6.943152      5.289923
  H      -5.558621     -6.604953      4.558407
  H      -4.450529     -7.875971      3.968340
  H      -7.123089     -4.547991      2.036193
  H      -6.990117     -5.385351      3.584030
  H      -4.986154     -5.301621      1.272442
  H      -5.812976     -6.740357      1.937870
  H      -1.400779     -5.459604      1.267337
  H      -3.007002     -4.955936      0.729074
  H      -2.260535     -6.662538      3.163452
  H      -3.182297     -7.197862      1.730173
  C      -0.390019     -3.053424      1.236646
  C      -1.741254     -2.806187      1.915947
  C      -2.745185     -2.112355      0.971460
  C      -2.422434     -0.644355      0.658918
  C      -3.618580      0.063290      0.077919
  C      -4.710857      0.396967      0.894701
  C      -5.864581      0.966405      0.364579
  C      -5.975965      1.230174     -1.011652
  C      -7.215988      1.799948     -1.581919
  C      -7.174283      2.688356     -2.673334
  C      -8.347512      3.209885     -3.218506
  C      -9.591533      2.855592     -2.685457
  C      -9.649295      1.976737     -1.598484
  C      -8.475614      1.455220     -1.054368
  C      -4.875802      0.913767     -1.826635
  C      -3.722374      0.341173     -1.290136
  C      -7.443522     -2.020404      2.615243
  C      -6.612331     -2.566128      3.783306
  C      -7.522043     -2.934326      4.975746
  C      -6.710096     -3.305781      6.225655
  C      -7.354787     -4.295580      7.156902
  C      -7.793448     -5.544134      6.684924
  C      -8.344302     -6.492450      7.540580
  C      -8.476881     -6.242310      8.919925
  C      -9.054493     -7.254916      9.829119
  C      -8.917250     -8.629247      9.563219
  C      -9.448444     -9.586457     10.426022
  C     -10.127647     -9.193572     11.581285
  C     -10.272342     -7.833786     11.859838
  C      -9.745748     -6.878298     10.993316
  C      -8.033916     -4.996554      9.394886
  C      -7.490898     -4.045695      8.530664
  C      -1.461113     -4.720283      6.909914
  C      -2.971264     -4.482745      6.787701
  C      -3.771850     -4.922225      8.041039
  C      -3.241596     -6.106406      8.869337
  C      -4.151506     -6.399860     10.035473
  C      -4.272026     -5.493105     11.104053
  C      -5.153912     -5.726669     12.156367
  C      -5.950294     -6.884114     12.187236
  C      -6.906549     -7.125496     13.289187
  C      -7.153542     -8.424624     13.762892
  C      -8.069246     -8.653494     14.788521
  C      -8.759850     -7.587533     15.365716
  C      -8.523353     -6.289307     14.907393
  C      -7.607621     -6.061926     13.881350
  C      -5.818342     -7.798626     11.126836
  C      -4.939561     -7.555743     10.070955
  H       0.296613     -3.579000      1.915690
  H       0.073529     -2.097311      0.958386
  H      -0.492783     -3.648641      0.318435
  H      -1.562704     -2.107767      2.747826
  H      -3.727152     -2.149904      1.464891
  H      -2.841823     -2.673302      0.029327
  H      -1.570928     -0.571302     -0.030295
  H      -2.119654     -0.146513      1.594803
  H      -4.661165      0.196696      1.967588
  H      -6.690759      1.224327      1.029224
  H      -6.206827      2.989644     -3.083066
  H      -8.289547      3.903134     -4.061720
  H     -10.509933      3.261792     -3.113035
  H     -10.615988      1.686400     -1.178534
  H      -8.533659      0.747840     -0.223009
  H      -4.937751      1.088011     -2.902083
  H      -2.889026      0.087243     -1.950156
  H      -8.246221     -2.710260      2.315943
  H      -6.804961     -1.829548      1.741220
  H      -7.919715     -1.072505      2.906769
  H      -5.936087     -1.763918      4.114587
  H      -8.169267     -3.776740      4.680173
  H      -8.201848     -2.093101      5.191223
  H      -6.426690     -2.397752      6.779742
  H      -5.769174     -3.750700      5.851350
  H      -7.709522     -5.776358      5.620237
  H      -8.698960     -7.437969      7.128164
  H      -8.359070     -8.953169      8.683751
  H      -9.319219    -10.646392     10.201118
  H     -10.532301     -9.941310     12.264569
  H     -10.790526     -7.513359     12.764181
  H      -9.880787     -5.819769     11.217828
  H      -8.086220     -4.777816     10.465219
  H      -7.144080     -3.090646      8.935780
  H      -0.952905     -4.275577      6.047752
  H      -1.061798     -4.261372      7.823557
  H      -1.207161     -5.789694      6.939562
  H      -3.119637     -3.395988      6.700641
  H      -3.839042     -4.055464      8.715626
  H      -4.806464     -5.131812      7.734671
  H      -2.230192     -5.872363      9.239400
  H      -3.144700     -7.010200      8.249062
  H      -3.658758     -4.589420     11.113933
  H      -5.210011     -5.014156     12.983465
  H      -6.607447     -9.262666     13.328948
  H      -8.240879     -9.671102     15.143825
  H      -9.476649     -7.767189     16.168000
  H      -9.062078     -5.450158     15.345600
  H      -7.449727     -5.048151     13.510747
  H      -6.444508     -8.692713     11.107364
  H      -4.871991     -8.276126      9.245911
  N      -3.472632     -2.119000      4.316811
  N      -3.176490     -0.871320      4.633313
  H      -2.475937     -0.738008      5.370786
  H      -3.072106     -0.221551      3.850874
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.787279079334
  N      -2.317165     -4.012411      2.514230
  C      -2.409606     -5.168199      1.632155
  C      -2.988741     -6.341711      2.404431
  N      -4.213874     -5.922293      3.122793
  C      -5.376782     -5.758462      2.220009
  C      -6.399447     -4.828754      2.852586
  N      -5.725228     -3.665544      3.406860
  Mo     -3.783667     -3.856668      3.930163
  N      -3.498641     -4.995277      5.528811
  C      -3.584885     -6.449462      5.437460
  C      -4.513915     -6.797563      4.282114
  H      -4.010177     -6.893102      6.356714
  H      -2.585834     -6.916749      5.299421
  H      -5.548703     -6.589018      4.586719
  H      -4.444905     -7.863726      3.997958
  H      -7.132129     -4.548308      2.073230
  H      -6.983857     -5.379975      3.622097
  H      -5.000848     -5.303604      1.293157
  H      -5.822873     -6.739518      1.970186
  H      -1.415618     -5.472994      1.254554
  H      -3.025196     -4.968018      0.728371
  H      -2.263972     -6.661751      3.166429
  H      -3.199912     -7.203118      1.744376
  C      -0.388766     -3.077289      1.205673
  C      -1.734362     -2.817099      1.891956
  C      -2.739838     -2.124480      0.949327
  C      -2.400414     -0.660966      0.616659
  C      -3.600914      0.048491      0.047860
  C      -4.682920      0.391129      0.878947
  C      -5.842293      0.957308      0.359078
  C      -5.968330      1.213003     -1.019343
  C      -7.212461      1.782933     -1.579004
  C      -7.179095      2.677357     -2.664516
  C      -8.355735      3.199589     -3.199959
  C      -9.594103      2.837938     -2.665300
  C      -9.643172      1.952166     -1.585218
  C      -8.466815      1.431602     -1.048786
  C      -4.877586      0.889997     -1.847486
  C      -3.720006      0.316460     -1.322546
  C      -7.432342     -2.010023      2.631505
  C      -6.604160     -2.557838      3.800673
  C      -7.515258     -2.921368      4.992621
  C      -6.705369     -3.288377      6.245425
  C      -7.352832     -4.276405      7.176759
  C      -7.782424     -5.528783      6.704946
  C      -8.335288     -6.477123      7.559118
  C      -8.478372     -6.223804      8.936922
  C      -9.062191     -7.236152      9.844301
  C      -8.924441     -8.611004      9.580103
  C      -9.466548     -9.567296     10.439565
  C     -10.157943     -9.172917     11.589695
  C     -10.303023     -7.812715     11.866683
  C      -9.764485     -6.858213     11.003854
  C      -8.041799     -4.975295      9.411764
  C      -7.496987     -4.024045      8.548905
  C      -1.457985     -4.685395      6.927360
  C      -2.968458     -4.448748      6.791316
  C      -3.780404     -4.885860      8.039372
  C      -3.254400     -6.070424      8.867491
  C      -4.169085     -6.374489     10.026860
  C      -4.297346     -5.477535     11.095051
  C      -5.174093     -5.733226     12.144919
  C      -5.957015     -6.904827     12.173596
  C      -6.907274     -7.169788     13.273163
  C      -7.138348     -8.477138     13.735630
  C      -8.051838     -8.726907     14.757079
  C      -8.757480     -7.673661     15.340656
  C      -8.537538     -6.367492     14.893046
  C      -7.622666     -6.119659     13.871963
  C      -5.820203     -7.805764     11.111946
  C      -4.945851     -7.541384     10.059268
  H       0.298929     -3.600674      1.885669
  H       0.078673     -2.124863      0.915993
  H      -0.500721     -3.680505      0.292166
  H      -1.546688     -2.113786      2.718693
  H      -3.718959     -2.144935      1.456687
  H      -2.853994     -2.697869      0.012212
  H      -1.555068     -0.603917     -0.090293
  H      -2.075291     -0.151858      1.546385
  H      -4.620751      0.198895      1.954499
  H      -6.660449      1.221615      1.034174
  H      -6.216320      2.984792     -3.074632
  H      -8.304668      3.899076     -4.036880
  H     -10.515197      3.244078     -3.086008
  H     -10.605253      1.655469     -1.164978
  H      -8.518077      0.718481     -0.223414
  H      -4.951394      1.057375     -2.924870
  H      -2.895036      0.054771     -1.993531
  H      -8.237434     -2.696730      2.332311
  H      -6.792146     -1.822866      1.758059
  H      -7.905116     -1.060165      2.921125
  H      -5.924216     -1.757938      4.130330
  H      -8.161187     -3.765388      4.699251
  H      -8.196655     -2.080194      5.203718
  H      -6.423291     -2.378596      6.797568
  H      -5.764660     -3.734714      5.875659
  H      -7.690013     -5.763906      5.641194
  H      -8.683491     -7.425663      7.146608
  H      -8.357822     -8.936126      8.704642
  H      -9.336830    -10.627844     10.216205
  H     -10.571821     -9.920079     12.270419
  H     -10.831283     -7.490936     12.767019
  H      -9.901349     -5.799043     11.226115
  H      -8.100752     -4.755057     10.480902
  H      -7.154561     -3.067575      8.954023
  H      -0.940193     -4.242366      6.067942
  H      -1.066731     -4.223242      7.844731
  H      -1.204822     -5.754945      6.961696
  H      -3.117332     -3.362126      6.698403
  H      -3.853305     -4.019051      8.713179
  H      -4.813227     -5.096957      7.725941
  H      -2.245278     -5.835344      9.242967
  H      -3.151027     -6.970940      8.245085
  H      -3.692701     -4.565150     11.107465
  H      -5.234183     -5.029545     12.972587
  H      -6.583254     -9.304586     13.295276
  H      -8.211803     -9.750458     15.102984
  H      -9.474401     -7.869156     16.138887
  H      -9.090569     -5.537591     15.334882
  H      -7.479704     -5.099458     13.508567
  H      -6.437865     -8.708200     11.089242
  H      -4.873151     -8.252529      9.234137
  N      -3.462039     -2.096546      4.288698
  N      -3.163123     -0.845894      4.598430
  H      -2.437500     -0.667818      5.314470
  H      -3.083746     -0.175690      3.837815
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.787677044626
  N      -2.317176     -4.002872      2.526267
  C      -2.409477     -5.158258      1.640762
  C      -2.996951     -6.331969      2.403745
  N      -4.222195     -5.906679      3.118676
  C      -5.380680     -5.729505      2.211998
  C      -6.399926     -4.797479      2.849778
  N      -5.723371     -3.641373      3.420311
  Mo     -3.783904     -3.847393      3.939811
  N      -3.497234     -5.004332      5.529154
  C      -3.605141     -6.453838      5.430382
  C      -4.533498     -6.785709      4.271367
  H      -4.037763     -6.891308      6.345047
  H      -2.617524     -6.935021      5.293187
  H      -5.566266     -6.567966      4.574132
  H      -4.473954     -7.850724      3.980305
  H      -7.126895     -4.505535      2.070391
  H      -6.989428     -5.352147      3.610494
  H      -4.999269     -5.269965      1.290994
  H      -5.830754     -6.706336      1.951851
  H      -1.415935     -5.466444      1.266820
  H      -3.019961     -4.953040      0.735853
  H      -2.277869     -6.659744      3.166742
  H      -3.210326     -7.189014      1.738200
  C      -0.392067     -3.066010      1.210731
  C      -1.737123     -2.806962      1.899085
  C      -2.747656     -2.123389      0.954323
  C      -2.417214     -0.658151      0.616390
  C      -3.618101      0.039550      0.037276
  C      -4.707247      0.372581      0.859426
  C      -5.864163      0.934684      0.331948
  C      -5.980524      1.195815     -1.045575
  C      -7.218228      1.774738     -1.609305
  C      -7.173176      2.676485     -2.684127
  C      -8.345094      3.214098     -3.217276
  C      -9.590786      2.861474     -2.689849
  C      -9.651142      1.967515     -1.621536
  C      -8.479136      1.431142     -1.087721
  C      -4.883692      0.879382     -1.865690
  C      -3.728538      0.309433     -1.333155
  C      -7.424680     -1.969793      2.659852
  C      -6.601697     -2.535896      3.825584
  C      -7.517795     -2.912019      5.010969
  C      -6.713257     -3.294076      6.262043
  C      -7.365866     -4.286632      7.185151
  C      -7.800268     -5.533724      6.706131
  C      -8.347730     -6.491027      7.554028
  C      -8.482890     -6.250524      8.932110
  C      -9.056692     -7.274217      9.833204
  C      -8.894887     -8.647410      9.565308
  C      -9.424368     -9.614638     10.420410
  C     -10.128557     -9.233044     11.568707
  C     -10.298885     -7.874580     11.848626
  C      -9.771390     -6.909079     10.991124
  C      -8.044370     -5.005516      9.414072
  C      -7.502088     -4.047195      8.557396
  C      -1.450083     -4.730811      6.922031
  C      -2.955422     -4.475961      6.792396
  C      -3.765368     -4.909403      8.043603
  C      -3.234101     -6.091092      8.875347
  C      -4.143926     -6.391981     10.038358
  C      -4.266135     -5.490686     11.104690
  C      -5.146801     -5.732495     12.154740
  C      -5.938468     -6.896057     12.186233
  C      -6.899931     -7.138243     13.283154
  C      -7.153536     -8.437818     13.752923
  C      -8.084400     -8.664761     14.767949
  C      -8.785098     -7.596248     15.337633
  C      -8.540811     -6.298081     14.883847
  C      -7.608514     -6.072932     13.869405
  C      -5.804351     -7.805544     11.127651
  C      -4.928234     -7.552661     10.073881
  H       0.299397     -3.583497      1.892709
  H       0.072414     -2.112631      0.913967
  H      -0.504999     -3.675316      0.300107
  H      -1.550497     -2.099678      2.723141
  H      -3.726398     -2.148279      1.463626
  H      -2.859784     -2.700403      0.017701
  H      -1.568362     -0.594993     -0.085655
  H      -2.101999     -0.144099      1.546104
  H      -4.651384      0.178813      1.934832
  H      -6.687034      1.194703      1.001012
  H      -6.205051      2.978079     -3.086656
  H      -8.285292      3.919907     -4.044587
  H     -10.508657      3.280708     -3.107623
  H     -10.619098      1.678219     -1.206867
  H      -8.539386      0.713440     -0.270062
  H      -4.949484      1.053156     -2.941515
  H      -2.897505      0.056252     -1.996572
  H      -8.231966     -2.650939      2.348050
  H      -6.780083     -1.772923      1.790894
  H      -7.895418     -1.022005      2.959579
  H      -5.919914     -1.741346      4.168078
  H      -8.165739     -3.750123      4.707175
  H      -8.196599     -2.072360      5.229964
  H      -6.429014     -2.390732      6.822304
  H      -5.771914     -3.739186      5.892407
  H      -7.711770     -5.760045      5.641590
  H      -8.695254     -7.438573      7.136195
  H      -8.318017     -8.961554      8.691060
  H      -9.274707    -10.673853     10.195174
  H     -10.532853     -9.988755     12.245785
  H     -10.837112     -7.563007     12.747534
  H      -9.926493     -5.851362     11.215786
  H      -8.092127     -4.798631     10.482048
  H      -7.152029     -3.097394      8.967092
  H      -0.925268     -4.281583      6.063414
  H      -1.052611     -4.282922      7.846923
  H      -1.212280     -5.803271      6.945635
  H      -3.088473     -3.389365      6.705956
  H      -3.835991     -4.039310      8.715605
  H      -4.800052     -5.121438      7.733215
  H      -2.224630     -5.851136      9.248102
  H      -3.129693     -6.995177      8.256971
  H      -3.658004     -4.579934     11.113414
  H      -5.208023     -5.017571     12.979102
  H      -6.603843     -9.277297     13.322902
  H      -8.263994     -9.682069     15.118037
  H      -9.517691     -7.773618     16.129655
  H      -9.091771     -5.455512     15.313651
  H      -7.448939     -5.058071     13.499438
  H      -6.431681     -8.696587     11.105360
  H      -4.864625     -8.261576      9.249373
  N      -3.455706     -2.099723      4.322181
  N      -3.155912     -0.858661      4.652389
  H      -2.454929     -0.726810      5.393710
  H      -3.036848     -0.197557      3.874950
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.787500923712
  N      -2.316582     -4.019533      2.519558
  C      -2.399808     -5.173880      1.632336
  C      -2.980741     -6.350978      2.395301
  N      -4.211592     -5.934487      3.106973
  C      -5.369568     -5.767632      2.197543
  C      -6.395219     -4.837688      2.825293
  N      -5.723964     -3.675705      3.390235
  Mo     -3.788973     -3.871964      3.924264
  N      -3.492043     -5.017935      5.520699
  C      -3.588608     -6.470291      5.421697
  C      -4.517435     -6.809264      4.264944
  H      -4.018557     -6.913379      6.336857
  H      -2.595751     -6.945476      5.283189
  H      -5.550567     -6.592889      4.568859
  H      -4.456019     -7.875540      3.979616
  H      -7.120202     -4.554470      2.041543
  H      -6.985752     -5.389672      3.587131
  H      -4.988443     -5.311094      1.274659
  H      -5.814664     -6.747724      1.941192
  H      -1.403610     -5.476715      1.260020
  H      -3.009795     -4.971437      0.725760
  H      -2.260696     -6.673000      3.160196
  H      -3.185361     -7.210091      1.730007
  C      -0.385760     -3.068974      1.221975
  C      -1.735910     -2.818845      1.903039
  C      -2.742420     -2.126688      0.959420
  C      -2.429755     -0.654907      0.659454
  C      -3.628445      0.052018      0.081042
  C      -4.726427      0.363795      0.896069
  C      -5.881040      0.937074      0.369481
  C      -5.987540      1.226303     -1.001882
  C      -7.225327      1.806773     -1.568495
  C      -7.178210      2.703629     -2.651941
  C      -8.346423      3.232672     -3.198260
  C      -9.591909      2.879309     -2.672642
  C      -9.655687      1.993513     -1.592308
  C      -8.486657      1.463679     -1.047631
  C      -4.882209      0.930098     -1.815050
  C      -3.727772      0.353794     -1.282026
  C      -7.431226     -2.012361      2.620836
  C      -6.606980     -2.571252      3.790230
  C      -7.522308     -2.946940      4.977251
  C      -6.715948     -3.324681      6.230435
  C      -7.366193     -4.312562      7.161067
  C      -7.805480     -5.560711      6.689387
  C      -8.354494     -6.508720      7.545272
  C      -8.485041     -6.257585      8.923966
  C      -9.057627     -7.270040      9.833194
  C      -8.918730     -8.643081      9.570386
  C      -9.443073     -9.599742     10.434113
  C     -10.116339     -9.207586     11.586652
  C     -10.263136     -7.848995     11.862052
  C      -9.743286     -6.894047     10.994924
  C      -8.043052     -5.010944      9.399034
  C      -7.500860     -4.061662      8.534803
  C      -1.442373     -4.708636      6.923495
  C      -2.957487     -4.477841      6.786921
  C      -3.769893     -4.916245      8.036931
  C      -3.230227     -6.089958      8.874928
  C      -4.143386     -6.385293     10.036551
  C      -4.264539     -5.482836     11.107003
  C      -5.153895     -5.713068     12.152894
  C      -5.957703     -6.861526     12.175026
  C      -6.919880     -7.102262     13.270834
  C      -7.165799     -8.403544     13.741113
  C      -8.081129     -8.632869     14.764811
  C      -8.774549     -7.565140     15.342893
  C      -8.539969     -6.264881     14.887694
  C      -7.623190     -6.037013     13.864270
  C      -5.824556     -7.772214     11.112389
  C      -4.938925     -7.532984     10.063005
  H       0.303784     -3.588727      1.903811
  H       0.076395     -2.113660      0.934524
  H      -0.490526     -3.671645      0.307674
  H      -1.556671     -2.118964      2.734077
  H      -3.724164     -2.172125      1.451018
  H      -2.835177     -2.680448      0.013575
  H      -1.575497     -0.567594     -0.023708
  H      -2.134979     -0.167476      1.601392
  H      -4.678728      0.144999      1.965270
  H      -6.711061      1.179666      1.033554
  H      -6.208418      3.002958     -3.057244
  H      -8.283401      3.930752     -4.036875
  H     -10.506081      3.290507     -3.101950
  H     -10.623556      1.703661     -1.179055
  H      -8.549020      0.749957     -0.223089
  H      -4.939977      1.125777     -2.886204
  H      -2.889761      0.118299     -1.940198
  H      -8.233971     -2.698768      2.309354
  H      -6.785799     -1.814506      1.752347
  H      -7.908773     -1.065822      2.917194
  H      -5.928415     -1.773251      4.130338
  H      -8.167963     -3.787426      4.675003
  H      -8.204369     -2.107807      5.194749
  H      -6.432738     -2.417904      6.786471
  H      -5.771131     -3.770810      5.863028
  H      -7.720056     -5.795057      5.624319
  H      -8.705472     -7.457539      7.133089
  H      -8.364848     -8.964954      8.692390
  H      -9.312575    -10.658991     10.212120
  H     -10.514670     -9.955099     12.270711
  H     -10.775757     -7.529454     12.765151
  H      -9.877967     -5.836366     11.216953
  H      -8.090825     -4.794097     10.467967
  H      -7.150320     -3.108283      8.938243
  H      -0.916745     -4.253644      6.066627
  H      -1.056547     -4.250110      7.853296
  H      -1.186742     -5.780272      6.946225
  H      -3.106246     -3.390532      6.700227
  H      -3.853255     -4.041686      8.711554
  H      -4.804436     -5.139959      7.720435
  H      -2.223809     -5.841288      9.251747
  H      -3.117829     -6.997988      8.260344
  H      -3.644925     -4.587506     11.123726
  H      -5.209488     -5.004699     12.982109
  H      -6.615948     -9.244103     13.307834
  H      -8.250735     -9.652869     15.117658
  H      -9.491030     -7.745009     16.144017
  H      -9.080519     -5.424288     15.326719
  H      -7.465759     -5.021418     13.496860
  H      -6.459250     -8.654534     11.083512
  H      -4.873364     -8.246761      9.235232
  N      -3.467050     -2.119357      4.300185
  N      -3.168192     -0.876178      4.629592
  H      -2.454265     -0.746259      5.355975
  H      -3.059739     -0.212531      3.851777
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.787866520519
  N      -2.329976     -4.017653      2.523882
  C      -2.415549     -5.175155      1.641940
  C      -2.993436     -6.349528      2.412446
  N      -4.221998     -5.932115      3.126019
  C      -5.383045     -5.770755      2.220247
  C      -6.408418     -4.841474      2.849023
  N      -5.737106     -3.677033      3.406774
  Mo     -3.798269     -3.865160      3.932775
  N      -3.492004     -5.003995      5.531682
  C      -3.588091     -6.456314      5.440373
  C      -4.523163     -6.800845      4.289258
  H      -4.012344     -6.896893      6.361157
  H      -2.594121     -6.931044      5.298358
  H      -5.555118     -6.583484      4.596280
  H      -4.462721     -7.868528      4.008533
  H      -7.138025     -4.562052      2.066862
  H      -6.995048     -5.392114      3.615859
  H      -5.005777     -5.316634      1.294124
  H      -5.827453     -6.752360      1.969383
  H      -1.419467     -5.477836      1.267511
  H      -3.028802     -4.977192      0.736041
  H      -2.270506     -6.667955      3.176508
  H      -3.200014     -7.211368      1.751144
  C      -0.400173     -3.076879      1.219014
  C      -1.748355     -2.820646      1.901311
  C      -2.754060     -2.130260      0.956232
  C      -2.428416     -0.661646      0.640978
  C      -3.625260      0.047478      0.062990
  C      -4.716835      0.380438      0.883582
  C      -5.868760      0.957370      0.357204
  C      -5.978251      1.230394     -1.018722
  C      -7.211405      1.817065     -1.585555
  C      -7.156032      2.710174     -2.670066
  C      -8.319442      3.245587     -3.217116
  C      -9.567837      2.901048     -2.692728
  C      -9.639555      2.018505     -1.612025
  C      -8.475731      1.483396     -1.065324
  C      -4.879544      0.912640     -1.837167
  C      -3.728447      0.331740     -1.304907
  C      -7.448631     -2.020624      2.640493
  C      -6.620262     -2.574012      3.807135
  C      -7.530491     -2.948581      4.996558
  C      -6.721916     -3.323559      6.246848
  C      -7.369246     -4.315612      7.174145
  C      -7.805428     -5.562936      6.698223
  C      -8.351732     -6.517104      7.550311
  C      -8.483204     -6.273311      8.929150
  C      -9.055623     -7.293475      9.833763
  C      -8.903732     -8.666437      9.565318
  C      -9.431608     -9.630609     10.423446
  C     -10.122836     -9.245842     11.575627
  C     -10.282106     -7.887455     11.856669
  C      -9.757633     -6.925100     10.995574
  C      -8.044300     -5.027495      9.408508
  C      -7.504092     -4.071644      8.547941
  C      -1.435539     -4.715393      6.901717
  C      -2.941498     -4.463012      6.783713
  C      -3.740561     -4.886229      8.043364
  C      -3.215197     -6.068074      8.877255
  C      -4.134025     -6.363949     10.035583
  C      -4.257550     -5.463734     11.107322
  C      -5.148712     -5.699481     12.151360
  C      -5.951124     -6.853331     12.170910
  C      -6.913740     -7.100322     13.265960
  C      -7.169642     -8.403686     13.724886
  C      -8.090405     -8.637654     14.745187
  C      -8.777730     -7.572822     15.332100
  C      -8.532890     -6.270641     14.888320
  C      -7.611818     -6.038114     13.867697
  C      -5.816852     -7.760897     11.106472
  C      -4.929674     -7.515225     10.058593
  H       0.288416     -3.595883      1.901529
  H       0.064553     -2.123889      0.927718
  H      -0.507836     -3.682314      0.307038
  H      -1.565611     -2.117575      2.729166
  H      -3.735508     -2.164114      1.454153
  H      -2.855244     -2.693779      0.014016
  H      -1.575268     -0.587862     -0.050055
  H      -2.122636     -0.163546      1.578825
  H      -4.665765      0.175943      1.956791
  H      -6.693289      1.217732      1.025400
  H      -6.184534      3.003359     -3.073384
  H      -8.250383      3.941788     -4.055092
  H     -10.478366      3.317013     -3.122862
  H     -10.609689      1.735450     -1.199842
  H      -8.544466      0.772262     -0.240440
  H      -4.940662      1.094166     -2.912225
  H      -2.895872      0.078359     -1.967830
  H      -8.249206     -2.709727      2.333420
  H      -6.807047     -1.823290      1.770242
  H      -7.927682     -1.075394      2.935896
  H      -5.942577     -1.774004      4.142699
  H      -8.175843     -3.790414      4.697728
  H      -8.212457     -2.110527      5.214112
  H      -6.439274     -2.417057      6.803498
  H      -5.778104     -3.767447      5.878660
  H      -7.721382     -5.790769      5.633223
  H      -8.702614     -7.463681      7.135790
  H      -8.336745     -8.982144      8.687599
  H      -9.290804    -10.689608     10.197529
  H     -10.525434     -9.999059     12.254996
  H     -10.809793     -7.573588     12.758776
  H      -9.903762     -5.867510     11.220972
  H      -8.094847     -4.815273     10.478428
  H      -7.157055     -3.118206      8.955269
  H      -0.927701     -4.286368      6.032446
  H      -1.027683     -4.249879      7.806372
  H      -1.192343     -5.786099      6.944789
  H      -3.077576     -3.376027      6.687173
  H      -3.799377     -4.014997      8.711210
  H      -4.776860     -5.091010      7.743277
  H      -2.207604     -5.830267      9.254972
  H      -3.109450     -6.971840      8.259329
  H      -3.638600     -4.564482     11.126338
  H      -5.205406     -4.993138     12.981571
  H      -6.626833     -9.241524     13.283582
  H      -8.269315     -9.658732     15.087823
  H      -9.498667     -7.756186     16.130433
  H      -9.069356     -5.432002     15.333783
  H      -7.447874     -5.020604     13.508801
  H      -6.448454     -8.651376     11.076519
  H      -4.860127     -8.230760      9.230486
  N      -3.474779     -2.108463      4.298401
  N      -3.175436     -0.862041      4.625075
  H      -2.473889     -0.733284      5.363827
  H      -3.072610     -0.198892      3.852151
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.787757277014
  N      -2.311991     -4.007405      2.505728
  C      -2.403299     -5.161517      1.619276
  C      -2.978861     -6.339200      2.385967
  N      -4.202176     -5.922335      3.109546
  C      -5.368981     -5.755185      2.211846
  C      -6.392162     -4.831690      2.857404
  N      -5.720604     -3.670030      3.421457
  Mo     -3.774003     -3.855753      3.921959
  N      -3.465108     -5.004849      5.513931
  C      -3.558485     -6.457748      5.417354
  C      -4.496259     -6.799188      4.268618
  H      -3.978240     -6.902114      6.337658
  H      -2.564736     -6.929759      5.269139
  H      -5.527632     -6.586353      4.581199
  H      -4.433103     -7.865293      3.981464
  H      -7.128542     -4.545364      2.083297
  H      -6.971291     -5.391093      3.624317
  H      -4.998745     -5.292102      1.286638
  H      -5.812775     -6.736073      1.955689
  H      -1.410118     -5.464234      1.238946
  H      -3.020644     -4.957601      0.717965
  H      -2.252187     -6.663447      3.144118
  H      -3.190715     -7.196956      1.721282
  C      -0.385177     -3.067795      1.197865
  C      -1.731355     -2.810296      1.882494
  C      -2.738424     -2.121597      0.938323
  C      -2.413789     -0.652966      0.618469
  C      -3.612783      0.050546      0.043270
  C      -4.704775      0.367311      0.863387
  C      -5.860527      0.932883      0.339088
  C      -5.973779      1.213895     -1.033120
  C      -7.216010      1.789282     -1.593083
  C      -7.185332      2.700241     -2.664678
  C      -8.368283      3.240240     -3.183449
  C      -9.610159      2.881195     -2.644792
  C      -9.655317      1.977597     -1.580602
  C      -8.472241      1.437965     -1.062530
  C      -4.874000      0.913922     -1.851221
  C      -3.719191      0.341029     -1.321582
  C      -7.433523     -2.010759      2.668107
  C      -6.605570     -2.572351      3.831002
  C      -7.516320     -2.958470      5.015672
  C      -6.709149     -3.335161      6.265910
  C      -7.358533     -4.327055      7.191897
  C      -7.792736     -5.574923      6.718031
  C      -8.348413     -6.524067      7.570565
  C      -8.491077     -6.274494      8.947662
  C      -9.080182     -7.285503      9.853904
  C      -8.930509     -8.661717      9.597978
  C      -9.478115     -9.616300     10.456926
  C     -10.188031     -9.218390     11.597227
  C     -10.344741     -7.856701     11.865995
  C      -9.799447     -6.904009     11.004574
  C      -8.048960     -5.030943      9.424373
  C      -7.499541     -4.080128      8.563408
  C      -1.421663     -4.712891      6.918767
  C      -2.931132     -4.464616      6.778212
  C      -3.750246     -4.892212      8.028095
  C      -3.224632     -6.070534      8.867857
  C      -4.143477     -6.367711     10.025087
  C      -4.269285     -5.465321     11.089900
  C      -5.155530     -5.705750     12.135278
  C      -5.949878     -6.868570     12.163570
  C      -6.913018     -7.111297     13.258331
  C      -7.174124     -8.411911     13.723118
  C      -8.102048     -8.639295     14.739551
  C      -8.791781     -7.570341     15.316296
  C      -8.541016     -6.271035     14.866920
  C      -7.612056     -6.045450     13.850699
  C      -5.815157     -7.776372     11.105187
  C      -4.932656     -7.525898     10.056079
  H       0.304443     -3.587489      1.878921
  H       0.078972     -2.114895      0.905842
  H      -0.495235     -3.673275      0.286221
  H      -1.546959     -2.106841      2.709149
  H      -3.718626     -2.154303      1.439548
  H      -2.841937     -2.688075     -0.002509
  H      -1.563322     -0.578750     -0.075861
  H      -2.106075     -0.151296      1.553547
  H      -4.652263      0.155877      1.933641
  H      -6.686319      1.177311      1.005793
  H      -6.221621      3.010122     -3.072141
  H      -8.320529      3.954520     -4.006672
  H     -10.537770      3.304523     -3.048687
  H     -10.620881      1.684833     -1.154907
  H      -8.522070      0.715408     -0.244776
  H      -4.937476      1.101028     -2.923787
  H      -2.886109      0.099856     -1.983771
  H      -8.232904     -2.698631      2.353416
  H      -6.790858     -1.804799      1.800480
  H      -7.913913     -1.069182      2.971175
  H      -5.929680     -1.774027      4.174152
  H      -8.157617     -3.801882      4.711279
  H      -8.202328     -2.125040      5.236569
  H      -6.430317     -2.428937      6.824987
  H      -5.764133     -3.775205      5.901028
  H      -7.702828     -5.805404      5.654595
  H      -8.700148     -7.469686      7.157742
  H      -8.350148     -8.987775      8.729620
  H      -9.338963    -10.678111     10.241040
  H     -10.607062     -9.964171     12.277053
  H     -10.886958     -7.532347     12.758909
  H      -9.944644     -5.843507     11.219527
  H      -8.105890     -4.815983     10.492786
  H      -7.152021     -3.127539      8.969206
  H      -0.892803     -4.272228      6.058343
  H      -1.030294     -4.252197      7.841661
  H      -1.179236     -5.785159      6.953705
  H      -3.068054     -3.377299      6.685390
  H      -3.824199     -4.019402      8.697443
  H      -4.784446     -5.105565      7.713011
  H      -2.218760     -5.827905      9.247627
  H      -3.113819     -6.976131      8.253556
  H      -3.659009     -4.554623     11.101143
  H      -5.218292     -4.990551     12.959018
  H      -6.633831     -9.251827     13.287551
  H      -8.287802     -9.657581     15.084917
  H      -9.521342     -7.747949     16.110017
  H      -9.082860     -5.427969     15.302511
  H      -7.446387     -5.029404     13.485400
  H      -6.445093     -8.667027     11.079717
  H      -4.866682     -8.235654      9.232335
  N      -3.459879     -2.104312      4.294642
  N      -3.165173     -0.864044      4.635516
  H      -2.454392     -0.726577      5.369874
  H      -3.054189     -0.196911      3.868822
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.787930756191
  N      -2.321569     -4.005524      2.508784
  C      -2.415572     -5.159976      1.621726
  C      -2.990458     -6.337755      2.388586
  N      -4.212515     -5.919391      3.114653
  C      -5.381344     -5.750260      2.219355
  C      -6.402762     -4.826957      2.868130
  N      -5.729423     -3.666353      3.434420
  Mo     -3.780977     -3.852739      3.927418
  N      -3.466408     -5.003595      5.517919
  C      -3.563213     -6.456287      5.420459
  C      -4.505409     -6.795693      4.275056
  H      -3.979913     -6.900406      6.341276
  H      -2.571686     -6.929793      5.267821
  H      -5.535062     -6.579512      4.591359
  H      -4.446334     -7.861954      3.988318
  H      -7.139610     -4.538785      2.096071
  H      -6.980906     -5.387543      3.634262
  H      -5.012882     -5.286062      1.294275
  H      -5.826361     -6.730413      1.962165
  H      -1.423829     -5.463346      1.238961
  H      -3.034795     -4.955122      0.722094
  H      -2.262602     -6.662610      3.145108
  H      -3.203842     -7.195148      1.723854
  C      -0.397915     -3.069066      1.191440
  C      -1.741792     -2.809060      1.881633
  C      -2.752274     -2.121489      0.939340
  C      -2.419040     -0.655058      0.609573
  C      -3.618976      0.050920      0.036637
  C      -4.706109      0.386181      0.864561
  C      -5.861280      0.958474      0.342979
  C      -5.977907      1.227405     -1.034549
  C      -7.213757      1.811312     -1.596718
  C      -7.164137      2.710782     -2.676922
  C      -8.329921      3.243973     -3.219863
  C      -9.574193      2.888989     -2.697485
  C      -9.639843      1.999544     -1.621635
  C      -8.474216      1.468053     -1.077481
  C      -4.883284      0.908522     -1.859800
  C      -3.729652      0.329179     -1.333028
  C      -7.439856     -1.999185      2.686585
  C      -6.613616     -2.568645      3.848454
  C      -7.525868     -2.960225      5.031281
  C      -6.718758     -3.341045      6.282182
  C      -7.367965     -4.334972      7.206296
  C      -7.792154     -5.588341      6.729468
  C      -8.343651     -6.540740      7.579567
  C      -8.492551     -6.288233      8.957107
  C      -9.074484     -7.302964      9.860471
  C      -8.919171     -8.677130      9.603219
  C      -9.458615     -9.635306     10.459354
  C     -10.164654     -9.243321     11.598283
  C     -10.326953     -7.883695     11.868502
  C      -9.790746     -6.927256     11.009557
  C      -8.061827     -5.038145      9.437141
  C      -7.515802     -4.085021      8.578625
  C      -1.418660     -4.717480      6.917086
  C      -2.927239     -4.467033      6.781067
  C      -3.743538     -4.895087      8.031810
  C      -3.212856     -6.069864      8.872602
  C      -4.130954     -6.367592     10.029206
  C      -4.259794     -5.464156     11.094612
  C      -5.150245     -5.702087     12.136725
  C      -5.946181     -6.862097     12.160473
  C      -6.913498     -7.104372     13.251026
  C      -7.172714     -8.404847     13.713729
  C      -8.102076     -8.632999     14.727364
  C      -8.795792     -7.564888     15.303130
  C      -8.546681     -6.265724     14.856120
  C      -7.616088     -6.039205     13.842673
  C      -5.806693     -7.772363     11.101959
  C      -4.920442     -7.524618     10.056463
  H       0.295051     -3.586209      1.871947
  H       0.065398     -2.116717      0.893314
  H      -0.512312     -3.678380      0.281787
  H      -1.553407     -2.103867      2.706708
  H      -3.731463     -2.146568      1.448251
  H      -2.864202     -2.693961      0.000011
  H      -1.569117     -0.590209     -0.092746
  H      -2.101108     -0.146863      1.543216
  H      -4.649512      0.185509      1.939359
  H      -6.682095      1.219420      1.016695
  H      -6.195736      3.011787     -3.078808
  H      -8.265624      3.945821     -4.053828
  H     -10.486439      3.302386     -3.125232
  H     -10.606415      1.708018     -1.211819
  H      -8.538190      0.751346     -0.256749
  H      -4.950301      1.086195     -2.936395
  H      -2.900696      0.073689     -2.001527
  H      -8.239585     -2.684783      2.365788
  H      -6.794889     -1.788287      1.821096
  H      -7.920599     -1.058680      2.994721
  H      -5.936866     -1.772985      4.196538
  H      -8.166268     -3.803037      4.722737
  H      -8.213464     -2.127841      5.255257
  H      -6.441386     -2.435824      6.843821
  H      -5.772617     -3.780773      5.917500
  H      -7.693908     -5.822794      5.664952
  H      -8.683922     -7.493333      7.163753
  H      -8.341529     -8.998436      8.735529
  H      -9.315444    -10.695502     10.242238
  H     -10.576225     -9.992062     12.276073
  H     -10.865180     -7.564222     12.761147
  H      -9.939307     -5.868551     11.225920
  H      -8.122423     -4.821499     10.505618
  H      -7.175232     -3.128608      8.986040
  H      -0.889821     -4.273739      6.056889
  H      -1.025563     -4.260245      7.841855
  H      -1.178700     -5.790887      6.947047
  H      -3.061404     -3.379567      6.690811
  H      -3.819673     -4.020285      8.700954
  H      -4.777572     -5.112482      7.717338
  H      -2.208470     -5.822864      9.252800
  H      -3.099180     -6.976656      8.259842
  H      -3.648404     -4.556288     11.109183
  H      -5.215209     -4.986903     12.961220
  H      -6.627711     -9.244851     13.279893
  H      -8.285644     -9.651651     15.071538
  H      -9.525911     -7.743228     16.095057
  H      -9.090287     -5.423610     15.291735
  H      -7.450606     -5.023376     13.479729
  H      -6.437601     -8.660283     11.072546
  H      -4.851716     -8.235307      9.232036
  N      -3.468965     -2.101613      4.300236
  N      -3.171425     -0.864611      4.648913
  H      -2.460467     -0.744223      5.382780
  H      -3.043840     -0.202321      3.875922
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.787753459657
  N      -2.328852     -4.033415      2.522143
  C      -2.413297     -5.197503      1.648446
  C      -2.989319     -6.367529      2.426583
  N      -4.217957     -5.947812      3.136940
  C      -5.379785     -5.796991      2.232407
  C      -6.405706     -4.866584      2.853771
  N      -5.736804     -3.697293      3.405538
  Mo     -3.798101     -3.870780      3.925999
  N      -3.477410     -4.996421      5.534487
  C      -3.574446     -6.448093      5.452761
  C      -4.515953     -6.802359      4.310301
  H      -3.992318     -6.882036      6.377096
  H      -2.583313     -6.923352      5.308503
  H      -5.544839     -6.577189      4.619813
  H      -4.461705     -7.873427      4.041933
  H      -7.133938     -4.594389      2.070338
  H      -6.991459     -5.413109      3.621852
  H      -5.004744     -5.349288      1.303910
  H      -5.822460     -6.781069      1.988413
  H      -1.417816     -5.500609      1.275903
  H      -3.026530     -5.007089      0.742386
  H      -2.266273     -6.678929      3.191995
  H      -3.193927     -7.234545      1.771305
  C      -0.396211     -3.094476      1.216232
  C      -1.746818     -2.838683      1.893188
  C      -2.751837     -2.153623      0.943241
  C      -2.441947     -0.680495      0.643030
  C      -3.640695      0.027300      0.066418
  C      -4.737787      0.340028      0.883848
  C      -5.888546      0.925213      0.361610
  C      -5.991856      1.224920     -1.007955
  C      -7.219462      1.831490     -1.567874
  C      -7.152464      2.731497     -2.642596
  C      -8.308831      3.287851     -3.183213
  C      -9.563017      2.960099     -2.659412
  C      -9.646659      2.071166     -1.588205
  C      -8.489290      1.513666     -1.049191
  C      -4.888828      0.923771     -1.823962
  C      -3.738252      0.336379     -1.295315
  C      -7.445613     -2.038222      2.630571
  C      -6.622135     -2.592900      3.801687
  C      -7.536627     -2.967708      4.988953
  C      -6.733534     -3.342694      6.244437
  C      -7.386602     -4.332617      7.171163
  C      -7.829303     -5.575288      6.694422
  C      -8.373815     -6.531042      7.545191
  C      -8.496151     -6.293586      8.923107
  C      -9.061905     -7.317994      9.825604
  C      -8.908712     -8.689220      9.552916
  C      -9.429686     -9.657295     10.409208
  C     -10.115212     -9.278219     11.563361
  C     -10.276204     -7.921557     11.848572
  C      -9.758000     -6.955323     10.989741
  C      -8.052033     -5.051345      9.403772
  C      -7.514151     -4.093887      8.544552
  C      -1.418088     -4.706947      6.898042
  C      -2.922643     -4.449849      6.781390
  C      -3.719980     -4.864013      8.044722
  C      -3.191492     -6.039931      8.885967
  C      -4.116683     -6.335525     10.039020
  C      -4.240697     -5.440737     11.114803
  C      -5.142519     -5.671740     12.151124
  C      -5.956274     -6.813591     12.158333
  C      -6.925297     -7.060674     13.247703
  C      -7.184267     -8.366228     13.700409
  C      -8.103176     -8.601972     14.720308
  C      -8.786706     -7.536760     15.312817
  C      -8.540167     -6.232253     14.874659
  C      -7.620332     -5.997840     13.854681
  C      -5.819932     -7.718329     11.089973
  C      -4.922203     -7.477635     10.049922
  H       0.293873     -3.603891      1.905593
  H       0.064450     -2.140997      0.916127
  H      -0.499421     -3.709383      0.309269
  H      -1.568473     -2.131435      2.718563
  H      -3.734760     -2.200579      1.431752
  H      -2.839666     -2.709201     -0.001921
  H      -1.586823     -0.589513     -0.038830
  H      -2.148082     -0.194203      1.586181
  H      -4.690117      0.117162      1.952766
  H      -6.715778      1.173765      1.029444
  H      -6.175350      3.011187     -3.046543
  H      -8.229864      3.987740     -4.014966
  H     -10.467813      3.392561     -3.084529
  H     -10.621203      1.800610     -1.177487
  H      -8.567692      0.797464     -0.232668
  H      -4.944031      1.128708     -2.893187
  H      -2.901071      0.101150     -1.955241
  H      -8.242698     -2.729008      2.316758
  H      -6.798517     -1.837057      1.764529
  H      -7.930072     -1.094757      2.924749
  H      -5.944596     -1.792888      4.138901
  H      -8.179976     -3.809853      4.688014
  H      -8.221265     -2.130462      5.203987
  H      -6.452768     -2.435577      6.801229
  H      -5.785688     -3.788767      5.885522
  H      -7.749921     -5.799461      5.629477
  H      -8.727217     -7.475944      7.129874
  H      -8.346442     -8.999776      8.673080
  H      -9.287951    -10.715035     10.180162
  H     -10.512404    -10.034572     12.241155
  H     -10.799060     -7.612330     12.752770
  H      -9.904365     -5.899159     11.218700
  H      -8.091680     -4.846747     10.471913
  H      -7.158162     -3.146191      8.951492
  H      -0.909630     -4.285251      6.024762
  H      -1.007228     -4.236793      7.799345
  H      -1.179555     -5.778401      6.947497
  H      -3.054190     -3.363153      6.678743
  H      -3.779576     -3.987053      8.708018
  H      -4.757020     -5.072493      7.746437
  H      -2.187359     -5.794547      9.269509
  H      -3.076707     -6.946326      8.271809
  H      -3.611154     -4.554649     11.144334
  H      -5.196216     -4.974150     12.985614
  H      -6.641481     -9.205884     13.256610
  H      -8.282505     -9.625745     15.058703
  H      -9.504963     -7.721672     16.111600
  H      -9.072195     -5.393473     15.325331
  H      -7.452884     -4.978470     13.502025
  H      -6.459446     -8.600249     11.049712
  H      -4.851136     -8.190956      9.218491
  N      -3.478903     -2.106989      4.272170
  N      -3.177596     -0.859699      4.607196
  H      -2.471062     -0.733710      5.343089
  H      -3.080073     -0.183274      3.842703
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.788210424932
  N      -2.323861     -4.017900      2.507281
  C      -2.414264     -5.176312      1.625075
  C      -2.985762     -6.351708      2.398563
  N      -4.209330     -5.934412      3.121893
  C      -5.379169     -5.777098      2.226140
  C      -6.403257     -4.852474      2.866226
  N      -5.732445     -3.685737      3.422490
  Mo     -3.785555     -3.860641      3.921302
  N      -3.458860     -4.998460      5.519821
  C      -3.551978     -6.451784      5.430631
  C      -4.497989     -6.800798      4.290364
  H      -3.964595     -6.893007      6.355568
  H      -2.558867     -6.923511      5.277768
  H      -5.526840     -6.582501      4.607493
  H      -4.439665     -7.869437      4.012571
  H      -7.140582     -4.573437      2.091085
  H      -6.980588     -5.407469      3.636786
  H      -5.012364     -5.320092      1.297053
  H      -5.821683     -6.760318      1.977633
  H      -1.420771     -5.478227      1.243687
  H      -3.034233     -4.977633      0.724003
  H      -2.256804     -6.670074      3.156909
  H      -3.196392     -7.213304      1.738143
  C      -0.395337     -3.082099      1.195828
  C      -1.741785     -2.822533      1.880282
  C      -2.748764     -2.133034      0.935705
  C      -2.426269     -0.662763      0.624886
  C      -3.624232      0.046676      0.050764
  C      -4.717393      0.366367      0.871940
  C      -5.869819      0.944181      0.349441
  C      -5.978435      1.232448     -1.022868
  C      -7.213485      1.820768     -1.584747
  C      -7.164899      2.725125     -2.661770
  C      -8.332985      3.266138     -3.198777
  C      -9.579030      2.916173     -2.671522
  C      -9.643552      2.022228     -1.598565
  C      -8.475014      1.481139     -1.062498
  C      -4.878406      0.927479     -1.841893
  C      -3.726627      0.344759     -1.313631
  C      -7.448921     -2.028553      2.668284
  C      -6.619465     -2.588024      3.831388
  C      -7.528409     -2.974719      5.017823
  C      -6.721315     -3.351079      6.269091
  C      -7.370614     -4.342652      7.195781
  C      -7.802585     -5.591895      6.721132
  C      -8.354407     -6.542641      7.573528
  C      -8.495912     -6.292493      8.951006
  C      -9.078111     -7.306363      9.856252
  C      -8.926197     -8.681001      9.597675
  C      -9.466861     -9.638657     10.455229
  C     -10.170918     -9.245376     11.596757
  C     -10.329346     -7.885162     11.868486
  C      -9.791840     -6.929330     11.008188
  C      -8.058617     -5.045836      9.429235
  C      -7.512275     -4.094026      8.568386
  C      -1.406202     -4.705899      6.905998
  C      -2.914643     -4.454028      6.775999
  C      -3.725102     -4.873739      8.032591
  C      -3.197188     -6.048514      8.876107
  C      -4.122314     -6.346165     10.028454
  C      -4.249363     -5.448709     11.100035
  C      -5.145815     -5.686906     12.138232
  C      -5.950216     -6.840561     12.151746
  C      -6.919060     -7.087451     13.240817
  C      -7.183427     -8.390965     13.693512
  C      -8.111251     -8.623891     14.707990
  C      -8.797692     -7.557874     15.295118
  C      -8.544225     -6.255647     14.857670
  C      -7.615670     -6.024173     13.843068
  C      -5.813907     -7.743861     11.086527
  C      -4.921301     -7.496214     10.044804
  H       0.294981     -3.598903      1.878303
  H       0.068570     -2.130250      0.899987
  H      -0.505446     -3.690722      0.286217
  H      -1.556750     -2.118110      2.706489
  H      -3.730326     -2.169455      1.433583
  H      -2.848097     -2.694870     -0.007918
  H      -1.573260     -0.583927     -0.065681
  H      -2.121593     -0.167716      1.564433
  H      -4.667281      0.149655      1.942063
  H      -6.695458      1.192903      1.017971
  H      -6.195996      3.024409     -3.065027
  H      -8.269671      3.971839     -4.029993
  H     -10.493790      3.337732     -3.092457
  H     -10.612201      1.735860     -1.182975
  H      -8.538886      0.762579     -0.242178
  H      -4.938899      1.119998     -2.914603
  H      -2.892988      0.101613     -1.977074
  H      -8.244547     -2.719654      2.352028
  H      -6.806082     -1.818963      1.801650
  H      -7.934584     -1.089169      2.971715
  H      -5.944458     -1.788190      4.172740
  H      -8.169174     -3.818422      4.714162
  H      -8.215261     -2.141701      5.239223
  H      -6.443030     -2.444205      6.827637
  H      -5.774596     -3.792496      5.907726
  H      -7.711619     -5.823669      5.656884
  H      -8.702043     -7.491125      7.160071
  H      -8.350331     -9.002744      8.727725
  H      -9.326506    -10.699256     10.237230
  H     -10.584119     -9.993600     12.275367
  H     -10.866790     -7.564676     12.762724
  H      -9.937727     -5.870113     11.225406
  H      -8.116360     -4.829817     10.498414
  H      -7.167280     -3.139313      8.974185
  H      -0.886757     -4.277817      6.037925
  H      -1.005590     -4.236659      7.817178
  H      -1.165271     -5.778172      6.951083
  H      -3.048999     -3.366373      6.678201
  H      -3.794017     -3.997369      8.698054
  H      -4.760578     -5.087200      7.724424
  H      -2.194172     -5.800947      9.261136
  H      -3.079786     -6.955137      8.263120
  H      -3.629673     -4.548190     11.123356
  H      -5.206269     -4.980358     12.968325
  H      -6.643374     -9.229802     13.251262
  H      -8.298235     -9.645104     15.044250
  H      -9.525500     -7.740104     16.088286
  H      -9.080895     -5.415383     15.302810
  H      -7.445726     -5.005890     13.488895
  H      -6.449286     -8.630554     11.050225
  H      -4.851649     -8.206361      9.215928
  N      -3.472556     -2.104390      4.279897
  N      -3.175246     -0.863540      4.629760
  H      -2.471473     -0.745295      5.370277
  H      -3.063364     -0.191203      3.865741
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.788217231505
  N      -2.319033     -4.009805      2.504914
  C      -2.408459     -5.166217      1.621061
  C      -2.975931     -6.345426      2.391584
  N      -4.198435     -5.932626      3.118873
  C      -5.370476     -5.774364      2.227389
  C      -6.396255     -4.856214      2.876207
  N      -5.728825     -3.690448      3.437971
  Mo     -3.777815     -3.858294      3.922544
  N      -3.445345     -5.000659      5.516932
  C      -3.533923     -6.454584      5.423273
  C      -4.481900     -6.802872      4.285421
  H      -3.940888     -6.900987      6.348328
  H      -2.539656     -6.922252      5.263491
  H      -5.510059     -6.587354      4.606481
  H      -4.421726     -7.870893      4.005021
  H      -7.136487     -4.574076      2.105194
  H      -6.969098     -5.418567      3.645233
  H      -5.008345     -5.310508      1.299439
  H      -5.809829     -6.758324      1.974777
  H      -1.415975     -5.464989      1.237376
  H      -3.029990     -4.965994      0.722266
  H      -2.244852     -6.664996      3.147061
  H      -3.185499     -7.205191      1.729058
  C      -0.395124     -3.067508      1.192672
  C      -1.742435     -2.812499      1.876127
  C      -2.751469     -2.130497      0.928306
  C      -2.428288     -0.661084      0.605683
  C      -3.628709      0.042719      0.032632
  C      -4.718627      0.367021      0.858216
  C      -5.871841      0.944011      0.338323
  C      -5.984391      1.227837     -1.035499
  C      -7.216899      1.825188     -1.592140
  C      -7.163204      2.733112     -2.662689
  C      -8.329214      3.287727     -3.190747
  C      -9.577981      2.946866     -2.662069
  C      -9.647006      2.047560     -1.597763
  C      -8.480979      1.494000     -1.069135
  C      -4.887982      0.916708     -1.859180
  C      -3.735776      0.333661     -1.333817
  C      -7.446824     -2.032375      2.689906
  C      -6.618407     -2.597395      3.851923
  C      -7.528583     -2.993968      5.033909
  C      -6.722364     -3.371900      6.285754
  C      -7.373089     -4.365788      7.209273
  C      -7.805074     -5.613914      6.732659
  C      -8.360355     -6.564708      7.582633
  C      -8.504320     -6.316255      8.959412
  C      -9.090874     -7.329466      9.862202
  C      -8.938485     -8.704159      9.605765
  C      -9.484082     -9.660691     10.460663
  C     -10.193805     -9.266329     11.597233
  C     -10.352764     -7.906151     11.866892
  C      -9.809754     -6.951472     11.009641
  C      -8.065181     -5.071778      9.439356
  C      -7.516397     -4.119581      8.581109
  C      -1.395635     -4.715135      6.906859
  C      -2.902311     -4.459458      6.774483
  C      -3.716239     -4.879520      8.029053
  C      -3.193515     -6.054999      8.872625
  C      -4.119012     -6.348115     10.024942
  C      -4.248171     -5.444990     11.091428
  C      -5.148281     -5.674896     12.127635
  C      -5.953707     -6.826617     12.144646
  C      -6.925439     -7.064129     13.232641
  C      -7.192233     -8.364981     13.694791
  C      -8.116983     -8.589708     14.711809
  C      -8.798500     -7.517899     15.291836
  C      -8.543626     -6.218057     14.844433
  C      -7.617766     -5.994889     13.827479
  C      -5.814014     -7.737546     11.084773
  C      -4.918522     -7.496834     10.044688
  H       0.298260     -3.578264      1.877620
  H       0.063287     -2.113727      0.892607
  H      -0.502587     -3.680479      0.285369
  H      -1.560669     -2.105163      2.700106
  H      -3.732396     -2.164318      1.429446
  H      -2.852303     -2.699630     -0.012191
  H      -1.577469     -0.586269     -0.091345
  H      -2.117798     -0.158092      1.541504
  H      -4.664743      0.156402      1.930527
  H      -6.693658      1.199210      1.011542
  H      -6.191986      3.025768     -3.066899
  H      -8.262089      3.997127     -4.015556
  H     -10.491067      3.378999     -3.076280
  H     -10.617301      1.767282     -1.182522
  H      -8.549066      0.771867     -0.255361
  H      -4.951087      1.106330     -2.932798
  H      -2.904675      0.087180     -2.000643
  H      -8.239546     -2.724019      2.365938
  H      -6.801850     -1.814316      1.826460
  H      -7.936448     -1.096952      2.998975
  H      -5.945645     -1.798501      4.199733
  H      -8.165043     -3.839412      4.724614
  H      -8.220415     -2.165257      5.258087
  H      -6.448472     -2.465639      6.847493
  H      -5.772611     -3.809773      5.927309
  H      -7.712772     -5.844075      5.668877
  H      -8.708777     -7.511752      7.167483
  H      -8.358571     -9.027003      8.739642
  H      -9.343329    -10.721348     10.244305
  H     -10.610890    -10.013737     12.273717
  H     -10.893796     -7.584892     12.757684
  H      -9.956050     -5.892347     11.225346
  H      -8.122013     -4.858588     10.507334
  H      -7.169755     -3.166980      8.988409
  H      -0.871260     -4.283271      6.040758
  H      -0.996361     -4.250953      7.822696
  H      -1.159601     -5.788449      6.947452
  H      -3.032667     -3.372122      6.678444
  H      -3.784220     -4.004851      8.694769
  H      -4.750585     -5.090448      7.719460
  H      -2.191022     -5.810695      9.256613
  H      -3.079829     -6.961234      8.261560
  H      -3.628961     -4.544322     11.111624
  H      -5.212375     -4.960855     12.953409
  H      -6.655235     -9.208576     13.258738
  H      -8.305187     -9.609286     15.055788
  H      -9.523560     -7.693730     16.087229
  H      -9.076616     -5.373180     15.284003
  H      -7.445549     -4.978516     13.466265
  H      -6.451174     -8.620856     11.049883
  H      -4.848746     -8.208760      9.219227
  N      -3.476909     -2.101752      4.285161
  N      -3.181682     -0.866009      4.645253
  H      -2.458854     -0.746760      5.368938
  H      -3.058312     -0.196491      3.879065
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.788348259133
  N      -2.320174     -4.016554      2.500665
  C      -2.411223     -5.175371      1.619958
  C      -2.978988     -6.352139      2.393763
  N      -4.200072     -5.936961      3.120766
  C      -5.372790     -5.782693      2.230635
  C      -6.397169     -4.863053      2.876957
  N      -5.729428     -3.695805      3.434927
  Mo     -3.778767     -3.859023      3.917089
  N      -3.442600     -4.996491      5.514919
  C      -3.532473     -6.449675      5.425746
  C      -4.482286     -6.801885      4.290743
  H      -3.937913     -6.892183      6.352037
  H      -2.539699     -6.918081      5.266562
  H      -5.509475     -6.583951      4.612134
  H      -4.423799     -7.871076      4.014670
  H      -7.137420     -4.583612      2.105801
  H      -6.969428     -5.422719      3.647369
  H      -5.011913     -5.322516      1.301125
  H      -5.812541     -6.767385      1.982005
  H      -1.419278     -5.475469      1.236522
  H      -3.033125     -4.977416      0.721360
  H      -2.247625     -6.670033      3.149207
  H      -3.189917     -7.213583      1.733580
  C      -0.394377     -3.079344      1.186944
  C      -1.741102     -2.821264      1.870782
  C      -2.749194     -2.136512      0.924065
  C      -2.428406     -0.665769      0.610395
  C      -3.628747      0.042042      0.039821
  C      -4.720095      0.360657      0.865021
  C      -5.873152      0.941116      0.346925
  C      -5.984140      1.233511     -1.024883
  C      -7.217015      1.831222     -1.581167
  C      -7.163263      2.739257     -2.653171
  C      -8.327866      3.290275     -3.185433
  C      -9.575569      2.946427     -2.658857
  C      -9.645137      2.048227     -1.591729
  C      -8.480351      1.497673     -1.059533
  C      -4.886350      0.928284     -1.847903
  C      -3.734097      0.342510     -1.324216
  C      -7.447485     -2.038301      2.684188
  C      -6.619555     -2.602220      3.847302
  C      -7.530368     -2.997267      5.029475
  C      -6.725965     -3.372981      6.283300
  C      -7.378410     -4.364545      7.208460
  C      -7.807743     -5.614632      6.733472
  C      -8.361971     -6.565038      7.584503
  C      -8.507496     -6.314128      8.960663
  C      -9.091867     -7.328063      9.864214
  C      -8.936244     -8.702916      9.608786
  C      -9.481116     -9.660074     10.463815
  C     -10.193249     -9.266136     11.599493
  C     -10.355253     -7.905796     11.868223
  C      -9.812933     -6.950477     11.010872
  C      -8.071398     -5.067326      9.439232
  C      -7.523496     -4.115528      8.579905
  C      -1.392700     -4.708673      6.904804
  C      -2.899609     -4.452359      6.771279
  C      -3.713678     -4.869287      8.026808
  C      -3.185904     -6.040606      8.875319
  C      -4.113341     -6.336237     10.025606
  C      -4.241252     -5.437452     11.094620
  C      -5.140897     -5.672269     12.129977
  C      -5.948138     -6.823560     12.143042
  C      -6.920768     -7.064603     13.229542
  C      -7.192261     -8.366322     13.683960
  C      -8.123177     -8.593094     14.696544
  C      -8.806015     -7.522506     15.279880
  C      -8.545298     -6.222118     14.840784
  C      -7.613396     -5.996879     13.828213
  C      -5.810298     -7.729647     11.080341
  C      -4.914213     -7.485452     10.041616
  H       0.298142     -3.591017      1.871602
  H       0.065897     -2.126721      0.886351
  H      -0.503195     -3.692463      0.279900
  H      -1.557804     -2.114239      2.694844
  H      -3.730741     -2.173750      1.422277
  H      -2.847022     -2.700659     -0.018654
  H      -1.577069     -0.586566     -0.083735
  H      -2.120516     -0.168937      1.549016
  H      -4.667522      0.142446      1.935440
  H      -6.696319      1.190855      1.019581
  H      -6.192216      3.032938     -3.057434
  H      -8.260198      3.998419     -4.013041
  H     -10.487146      3.375086     -3.077061
  H     -10.614490      1.765458     -1.178364
  H      -8.548456      0.775370     -0.244746
  H      -4.948253      1.124515     -2.920017
  H      -2.901963      0.100807     -1.990712
  H      -8.239185     -2.730875      2.359755
  H      -6.801833     -1.819846      1.821295
  H      -7.938633     -1.103294      2.992227
  H      -5.946783     -1.802646      4.193976
  H      -8.166479     -3.843047      4.721052
  H      -8.222517     -2.168302      5.251770
  H      -6.452518     -2.465428      6.843290
  H      -5.775604     -3.812648      5.928603
  H      -7.712614     -5.847589      5.669892
  H      -8.707010     -7.514769      7.170570
  H      -8.354965     -9.025200      8.743122
  H      -9.338043    -10.720854     10.248223
  H     -10.610109    -10.013996     12.275954
  H     -10.898660     -7.584880     12.758110
  H      -9.961782     -5.891222     11.225675
  H      -8.129108     -4.852608     10.506742
  H      -7.178233     -3.161699      8.985920
  H      -0.868162     -4.281517      6.036753
  H      -0.992878     -4.240556      7.818359
  H      -1.157221     -5.781877      6.950244
  H      -3.029781     -3.364952      6.672573
  H      -3.785747     -3.990775      8.689851
  H      -4.748108     -5.085724      7.716199
  H      -2.184927     -5.789656      9.262145
  H      -3.065250     -6.948888      8.266191
  H      -3.619846     -4.538442     11.118181
  H      -5.202347     -4.963673     12.958046
  H      -6.655499     -9.208917     13.244605
  H      -8.316267     -9.613056     15.033508
  H      -9.536891     -7.699757     16.071236
  H      -9.079567     -5.377932     15.282707
  H      -7.437886     -4.979643     13.472888
  H      -6.448866     -8.612582     11.042568
  H      -4.845078     -8.194825      9.214330
  N      -3.478549     -2.100036      4.270382
  N      -3.181641     -0.863419      4.633730
  H      -2.471240     -0.749546      5.370285
  H      -3.063914     -0.187010      3.874083
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.788435062094
  N      -2.322719     -4.018960      2.495909
  C      -2.416991     -5.178165      1.614298
  C      -2.978166     -6.355242      2.392654
  N      -4.196698     -5.941948      3.126341
  C      -5.376585     -5.793507      2.242966
  C      -6.400069     -4.874251      2.892967
  N      -5.730630     -3.704024      3.443271
  Mo     -3.777139     -3.860010      3.916473
  N      -3.424638     -4.992159      5.515186
  C      -3.510213     -6.445786      5.429158
  C      -4.468901     -6.802636      4.302203
  H      -3.906859     -6.889170      6.360037
  H      -2.516324     -6.911236      5.262742
  H      -5.494248     -6.584303      4.630759
  H      -4.411677     -7.872819      4.029791
  H      -7.146293     -4.598873      2.124534
  H      -6.966785     -5.432035      3.669400
  H      -5.023224     -5.335923      1.308691
  H      -5.815882     -6.779773      2.000504
  H      -1.425253     -5.477055      1.223845
  H      -3.046061     -4.981034      0.718460
  H      -2.241060     -6.671329      3.144398
  H      -3.191348     -7.217511      1.733553
  C      -0.398928     -3.082637      1.176659
  C      -1.744851     -2.824115      1.863286
  C      -2.754839     -2.139656      0.917596
  C      -2.435052     -0.668124      0.606353
  C      -3.634559      0.041188      0.035517
  C      -4.727751      0.356509      0.858510
  C      -5.878964      0.939456      0.339345
  C      -5.986346      1.237637     -1.031245
  C      -7.217787      1.837129     -1.588720
  C      -7.163491      2.747714     -2.659738
  C      -8.327433      3.301843     -3.191455
  C      -9.575320      2.959515     -2.664318
  C      -9.645632      2.059395     -1.597381
  C      -8.481132      1.504825     -1.066935
  C      -4.887103      0.935001     -1.852051
  C      -3.736576      0.347036     -1.327330
  C      -7.454250     -2.048453      2.701237
  C      -6.620269     -2.611134      3.859688
  C      -7.524557     -3.007810      5.045377
  C      -6.717106     -3.385067      6.295464
  C      -7.369256     -4.376599      7.220859
  C      -7.799015     -5.626199      6.745418
  C      -8.356777     -6.574986      7.596263
  C      -8.506966     -6.321800      8.972567
  C      -9.098532     -7.332432      9.875253
  C      -8.947484     -8.707871      9.621536
  C      -9.501400     -9.662117     10.474387
  C     -10.217861     -9.264392     11.606054
  C     -10.374557     -7.903282     11.873461
  C      -9.823500     -6.950916     11.018239
  C      -8.070486     -5.075383      9.452027
  C      -7.517476     -4.126004      8.592754
  C      -1.372688     -4.698599      6.901798
  C      -2.880637     -4.443560      6.768864
  C      -3.694438     -4.856711      8.026149
  C      -3.167908     -6.026047      8.878628
  C      -4.103764     -6.322980     10.022686
  C      -4.234441     -5.429389     11.097159
  C      -5.141986     -5.665529     12.126415
  C      -5.954784     -6.812654     12.127538
  C      -6.931748     -7.059307     13.209539
  C      -7.206270     -8.363950     13.653440
  C      -8.136982     -8.596816     14.664665
  C      -8.816615     -7.529609     15.257252
  C      -8.554208     -6.226075     14.827910
  C      -7.622831     -5.994576     13.816422
  C      -5.815587     -7.711969     11.058794
  C      -4.911700     -7.466339     10.026120
  H       0.295453     -3.592670      1.860562
  H       0.060709     -2.130418      0.873462
  H      -0.509396     -3.697120      0.270577
  H      -1.559748     -2.116517      2.687039
  H      -3.736830     -2.178449      1.416080
  H      -2.852110     -2.702716     -0.026575
  H      -1.583017     -0.587157     -0.086514
  H      -2.128407     -0.172911      1.546140
  H      -4.678127      0.133277      1.927546
  H      -6.703570      1.186065      1.010012
  H      -6.193339      3.042152     -3.062000
  H      -8.259490      4.012410     -4.017619
  H     -10.486923      3.392088     -3.080500
  H     -10.615947      1.779232     -1.181349
  H      -8.550281      0.781787     -0.251363
  H      -4.946375      1.134711     -2.923601
  H      -2.903256      0.107514     -1.992406
  H      -8.244050     -2.743468      2.378845
  H      -6.812942     -1.826424      1.836718
  H      -7.947806     -1.115666      3.012362
  H      -5.947036     -1.810359      4.202883
  H      -8.162137     -3.852735      4.739263
  H      -8.214977     -2.179475      5.271413
  H      -6.441530     -2.478166      6.855175
  H      -5.767740     -3.825717      5.940528
  H      -7.701985     -5.859791      5.681669
  H      -8.702756     -7.524096      7.182250
  H      -8.363345     -9.032788      8.758602
  H      -9.362198    -10.723466     10.260126
  H     -10.642290    -10.009928     12.280456
  H     -10.921886     -7.579400     12.759964
  H      -9.968746     -5.890992     11.231423
  H      -8.134801     -4.857562     10.520674
  H      -7.173837     -3.171074      8.999109
  H      -0.851717     -4.280416      6.029736
  H      -0.970735     -4.222195      7.808771
  H      -1.135558     -5.771219      6.956353
  H      -3.012217     -3.355823      6.666788
  H      -3.766652     -3.976599      8.687273
  H      -4.728903     -5.073922      7.715656
  H      -2.169850     -5.771841      9.272556
  H      -3.040245     -6.934367      8.269846
  H      -3.607713     -4.535260     11.130410
  H      -5.203708     -4.963504     12.959452
  H      -6.670580     -9.204584     13.207725
  H      -8.331249     -9.619486     14.993841
  H      -9.546021     -7.711943     16.048205
  H      -9.084778     -5.384755     15.277681
  H      -7.444634     -4.974969     13.469942
  H      -6.457045     -8.593902     11.012468
  H      -4.839357     -8.173813      9.194548
  N      -3.474675     -2.100149      4.262826
  N      -3.175255     -0.865229      4.637479
  H      -2.467816     -0.766555      5.377550
  H      -3.056037     -0.182052      3.883876
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.788601690462
  N      -2.321362     -4.020801      2.485963
  C      -2.413331     -5.180707      1.605789
  C      -2.966343     -6.360325      2.386109
  N      -4.183274     -5.952900      3.124524
  C      -5.368442     -5.814746      2.248149
  C      -6.394571     -4.901768      2.902054
  N      -5.730524     -3.726850      3.448790
  Mo     -3.773994     -3.863436      3.907514
  N      -3.404256     -4.988870      5.508185
  C      -3.478228     -6.443938      5.423667
  C      -4.442987     -6.810253      4.305281
  H      -3.862345     -6.891526      6.358008
  H      -2.481318     -6.900469      5.247823
  H      -5.466899     -6.595336      4.640265
  H      -4.382411     -7.881485      4.037468
  H      -7.145325     -4.631392      2.137071
  H      -6.953951     -5.462888      3.681111
  H      -5.024230     -5.356432      1.310959
  H      -5.802263     -6.804600      2.010037
  H      -1.422290     -5.475061      1.212753
  H      -3.045591     -4.986278      0.712540
  H      -2.224801     -6.672888      3.134465
  H      -3.177574     -7.223624      1.728117
  C      -0.396854     -3.080611      1.171902
  C      -1.745400     -2.825218      1.853511
  C      -2.753298     -2.142938      0.904376
  C      -2.438318     -0.669914      0.599321
  C      -3.638555      0.041366      0.032046
  C      -4.731315      0.352572      0.857273
  C      -5.881899      0.941589      0.342565
  C      -5.989395      1.249251     -1.026034
  C      -7.219362      1.856872     -1.578771
  C      -7.162309      2.770607     -2.647572
  C      -8.323948      3.332900     -3.175230
  C      -9.572305      2.995939     -2.646094
  C      -9.645424      2.092601     -1.581514
  C      -8.483316      1.529806     -1.055130
  C      -4.891289      0.948748     -1.849397
  C      -3.740979      0.355729     -1.328842
  C      -7.462492     -2.078908      2.709163
  C      -6.626075     -2.639468      3.867178
  C      -7.528696     -3.044007      5.051253
  C      -6.722197     -3.416598      6.303832
  C      -7.376164     -4.405643      7.231133
  C      -7.804338     -5.656970      6.759339
  C      -8.365610     -6.601895      7.612164
  C      -8.520301     -6.343009      8.986539
  C      -9.116913     -7.348976      9.890930
  C      -8.965500     -8.725891      9.644851
  C      -9.527249     -9.675381     10.497840
  C     -10.251922     -9.271230     11.621939
  C     -10.408020     -7.908548     11.882345
  C      -9.848886     -6.960967     11.027204
  C      -8.084651     -5.095149      9.462587
  C      -7.528504     -4.149515      8.601452
  C      -1.353863     -4.688615      6.895232
  C      -2.862302     -4.435204      6.760420
  C      -3.676774     -4.845777      8.018351
  C      -3.150488     -6.011815      8.875171
  C      -4.089965     -6.307993     10.016062
  C      -4.219940     -5.415320     11.090981
  C      -5.132049     -5.649190     12.116359
  C      -5.950315     -6.793120     12.112847
  C      -6.931958     -7.035765     13.191341
  C      -7.218466     -8.339197     13.630595
  C      -8.154389     -8.567370     14.638449
  C      -8.827255     -7.496615     15.232333
  C      -8.552669     -6.194341     14.807714
  C      -7.616144     -5.967509     13.799509
  C      -5.812559     -7.691084     11.043187
  C      -4.904023     -7.447697     10.014497
  H       0.296924     -3.587744      1.857909
  H       0.059865     -2.127735      0.869412
  H      -0.502179     -3.695938      0.266662
  H      -1.564831     -2.116831      2.676923
  H      -3.736835     -2.186808      1.396816
  H      -2.842509     -2.703128     -0.040742
  H      -1.587121     -0.584239     -0.092035
  H      -2.133453     -0.179034      1.540261
  H      -4.681448      0.122264      1.924829
  H      -6.705366      1.186000      1.015754
  H      -6.191250      3.060616     -3.052320
  H      -8.253522      4.045320     -4.000276
  H     -10.481777      3.434832     -3.059360
  H     -10.615819      1.816053     -1.164525
  H      -8.555097      0.804039     -0.241926
  H      -4.950670      1.154901     -2.919887
  H      -2.908374      0.119018     -1.996173
  H      -8.244946     -2.779607      2.381377
  H      -6.820988     -1.846700      1.847244
  H      -7.965679     -1.152445      3.023755
  H      -5.957498     -1.835744      4.211762
  H      -8.160547     -3.892767      4.743125
  H      -8.225410     -2.220426      5.277515
  H      -6.451652     -2.507091      6.862216
  H      -5.768916     -3.855935      5.957154
  H      -7.704401     -5.894541      5.697087
  H      -8.711064     -7.552093      7.200991
  H      -8.375868     -9.055693      8.787444
  H      -9.388130    -10.737997     10.289387
  H     -10.683256    -10.013040     12.296019
  H     -10.961709     -7.579680     12.763104
  H      -9.994219     -5.899810     11.234510
  H      -8.152549     -4.873059     10.529964
  H      -7.185755     -3.193185      9.005094
  H      -0.833130     -4.276513      6.020305
  H      -0.951992     -4.205711      7.798718
  H      -1.116597     -5.761156      6.956612
  H      -2.994792     -3.347479      6.655322
  H      -3.750356     -3.964504      8.676553
  H      -4.710010     -5.065420      7.707942
  H      -2.155124     -5.753898      9.271672
  H      -3.018807     -6.920769      8.269572
  H      -3.589921     -4.522027     11.127253
  H      -5.194376     -4.945909     12.949625
  H      -6.689822     -9.182475     13.183024
  H      -8.359186     -9.589077     14.962837
  H      -9.561493     -7.675173     16.020201
  H      -9.078164     -5.349897     15.258302
  H      -7.428836     -4.948278     13.456764
  H      -6.459075     -8.569120     10.992800
  H      -4.832996     -8.153609      9.182162
  N      -3.487090     -2.100150      4.243808
  N      -3.189263     -0.869667      4.638469
  H      -2.478618     -0.782751      5.377598
  H      -3.068421     -0.178159      3.893671
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.788920307098
  N      -2.315437     -4.021026      2.457840
  C      -2.410431     -5.181714      1.578935
  C      -2.941485     -6.367676      2.365274
  N      -4.149721     -5.972337      3.122307
  C      -5.351810     -5.855297      2.269207
  C      -6.379574     -4.957666      2.942325
  N      -5.724431     -3.773755      3.480331
  Mo     -3.758100     -3.865437      3.889303
  N      -3.346299     -4.978248      5.490606
  C      -3.394363     -6.434745      5.409216
  C      -4.375892     -6.822759      4.313953
  H      -3.745228     -6.890108      6.351497
  H      -2.393609     -6.870077      5.208174
  H      -5.395056     -6.616322      4.667452
  H      -4.307782     -7.895979      4.055335
  H      -7.146490     -4.696082      2.191224
  H      -6.916214     -5.528498      3.729914
  H      -5.034597     -5.393436      1.324351
  H      -5.774542     -6.852582      2.040987
  H      -1.423540     -5.466932      1.171515
  H      -3.057027     -4.991096      0.696185
  H      -2.185484     -6.674413      3.100808
  H      -3.153712     -7.232034      1.709276
  C      -0.396187     -3.075106      1.140472
  C      -1.747063     -2.824836      1.819725
  C      -2.756733     -2.151698      0.866008
  C      -2.444728     -0.677677      0.559238
  C      -3.648607      0.035567      0.002506
  C      -4.738406      0.338144      0.834547
  C      -5.888095      0.937950      0.330977
  C      -5.997824      1.265935     -1.032554
  C      -7.223679      1.894587     -1.570910
  C      -7.160929      2.820271     -2.628547
  C      -8.317944      3.408334     -3.138447
  C      -9.567144      3.085699     -2.602489
  C      -9.645732      2.169103     -1.550609
  C      -8.488527      1.580619     -1.041765
  C      -4.904048      0.970329     -1.862998
  C      -3.754574      0.366092     -1.353856
  C      -7.473166     -2.136056      2.755746
  C      -6.630145     -2.698619      3.909016
  C      -7.527477     -3.124679      5.088674
  C      -6.722803     -3.491055      6.344909
  C      -7.383864     -4.475935      7.273082
  C      -7.804613     -5.731780      6.806361
  C      -8.378310     -6.668845      7.659649
  C      -8.552207     -6.397035      9.028716
  C      -9.165631     -7.393425      9.932244
  C      -9.010037     -8.773219      9.704376
  C      -9.595667     -9.712963     10.552185
  C     -10.349043     -9.295802     11.652393
  C     -10.507720     -7.930013     11.895874
  C      -9.923514     -6.992207     11.046861
  C      -8.120423     -5.146321      9.500190
  C      -7.552138     -4.208654      8.638911
  C      -1.304857     -4.668191      6.886662
  C      -2.812314     -4.415241      6.741412
  C      -3.634111     -4.817865      7.997894
  C      -3.105024     -5.969759      8.874280
  C      -4.058663     -6.263948     10.003349
  C      -4.192836     -5.375374     11.079680
  C      -5.118896     -5.606183     12.092404
  C      -5.949432     -6.740820     12.073371
  C      -6.943306     -6.979617     13.141021
  C      -7.250436     -8.282439     13.568289
  C      -8.196099     -8.505695     14.567806
  C      -8.858281     -7.430677     15.165319
  C      -8.562890     -6.129265     14.752753
  C      -7.616770     -5.907252     13.752702
  C      -5.807117     -7.636646     11.001871
  C      -4.883135     -7.397745      9.986662
  H       0.301845     -3.570816      1.830691
  H       0.051963     -2.120507      0.829828
  H      -0.496275     -3.698767      0.240095
  H      -1.571198     -2.111494      2.639573
  H      -3.741646     -2.198422      1.356997
  H      -2.839935     -2.715151     -0.078729
  H      -1.598394     -0.591513     -0.140015
  H      -2.131614     -0.186045      1.498618
  H      -4.686468      0.093379      1.898698
  H      -6.707371      1.177320      1.010730
  H      -6.188449      3.099802     -3.039085
  H      -8.242715      4.129828     -3.954813
  H     -10.472532      3.545520     -3.001567
  H     -10.616276      1.902486     -1.129503
  H      -8.566025      0.845138     -0.238676
  H      -4.964499      1.191268     -2.930060
  H      -2.924795      0.136348     -2.026646
  H      -8.240204     -2.846929      2.412765
  H      -6.832403     -1.876768      1.900482
  H      -7.996456     -1.225471      3.083563
  H      -5.969764     -1.890867      4.259245
  H      -8.146807     -3.980595      4.773983
  H      -8.237706     -2.313207      5.319016
  H      -6.463172     -2.577663      6.902662
  H      -5.761802     -3.927273      6.016501
  H      -7.690070     -5.979063      5.747597
  H      -8.718314     -7.622965      7.251999
  H      -8.400921     -9.113141      8.864553
  H      -9.453929    -10.778073     10.357587
  H     -10.801136    -10.030058     12.321178
  H     -11.083649     -7.590994     12.758375
  H     -10.072087     -5.928678     11.239922
  H      -8.200209     -4.916345     10.563536
  H      -7.212344     -3.250281      9.038965
  H      -0.778719     -4.268724      6.007312
  H      -0.905933     -4.173732      7.786113
  H      -1.071785     -5.740448      6.962653
  H      -2.944259     -3.328445      6.628843
  H      -3.721838     -3.928967      8.646198
  H      -4.662814     -5.051444      7.679973
  H      -2.118782     -5.695833      9.282634
  H      -2.954945     -6.883954      8.280174
  H      -3.552663     -4.491467     11.128467
  H      -5.181495     -4.909421     12.927964
  H      -6.731080     -9.129741     13.117660
  H      -8.418367     -9.527149     14.881046
  H      -9.601099     -7.605399     15.946029
  H      -9.080002     -5.280878     15.206046
  H      -7.413176     -4.887678     13.420126
  H      -6.462001     -8.507935     10.939349
  H      -4.808466     -8.101507      9.153110
  N      -3.509966     -2.094681      4.202800
  N      -3.209883     -0.879534      4.650031
  H      -2.491697     -0.824856      5.387901
  H      -3.078782     -0.165988      3.929659
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.789089600173
  N      -2.323260     -4.022622      2.445188
  C      -2.416419     -5.182019      1.564462
  C      -2.931521     -6.373511      2.352833
  N      -4.136802     -5.990312      3.119961
  C      -5.347975     -5.888778      2.278719
  C      -6.379357     -5.000325      2.959484
  N      -5.731875     -3.808933      3.489754
  Mo     -3.763138     -3.873992      3.879861
  N      -3.325165     -4.975937      5.482163
  C      -3.352349     -6.432873      5.401272
  C      -4.341051     -6.837032      4.318173
  H      -3.683533     -6.894092      6.347839
  H      -2.347602     -6.852358      5.187107
  H      -5.358793     -6.640441      4.681584
  H      -4.263858     -7.910978      4.064701
  H      -7.155658     -4.747480      2.214554
  H      -6.902780     -5.575213      3.753137
  H      -5.045501     -5.426586      1.329027
  H      -5.762249     -6.891212      2.057415
  H      -1.430349     -5.459242      1.148396
  H      -3.071679     -4.993995      0.687176
  H      -2.166475     -6.675534      3.081204
  H      -3.141240     -7.238365      1.696510
  C      -0.401565     -3.070296      1.137781
  C      -1.757089     -2.824753      1.809475
  C      -2.762921     -2.154692      0.850225
  C      -2.450080     -0.680725      0.544817
  C      -3.652777      0.036803     -0.008788
  C      -4.741237      0.340047      0.825506
  C      -5.887556      0.949974      0.325624
  C      -5.995540      1.286387     -1.036467
  C      -7.215429      1.931011     -1.569704
  C      -7.143638      2.859897     -2.623234
  C      -8.293873      3.466410     -3.126395
  C      -9.545470      3.160079     -2.586957
  C      -9.633348      2.240124     -1.539314
  C      -8.482804      1.632658     -1.037848
  C      -4.904214      0.986856     -1.869556
  C      -3.757806      0.373764     -1.363903
  C      -7.495176     -2.181804      2.776583
  C      -6.644503     -2.742374      3.925005
  C      -7.534932     -3.182304      5.103730
  C      -6.728000     -3.545415      6.358712
  C      -7.390013     -4.530960      7.285968
  C      -7.808783     -5.787240      6.819320
  C      -8.388136     -6.722389      7.671048
  C      -8.570142     -6.447695      9.038188
  C      -9.189590     -7.441979      9.939772
  C      -9.031075     -8.822101      9.717316
  C      -9.622374     -9.759965     10.563217
  C     -10.384849     -9.340398     11.655531
  C     -10.546166     -7.974041     11.893868
  C      -9.955634     -7.038076     11.047322
  C      -8.139509     -5.197091      9.509894
  C      -7.565072     -4.261621      8.650370
  C      -1.286230     -4.649127      6.877397
  C      -2.794889     -4.404299      6.729805
  C      -3.614883     -4.804303      7.988248
  C      -3.084825     -5.950154      8.871327
  C      -4.040761     -6.238457      9.999467
  C      -4.167188     -5.350081     11.077191
  C      -5.098432     -5.571073     12.087203
  C      -5.940872     -6.697227     12.063971
  C      -6.940295     -6.924877     13.129000
  C      -7.265252     -8.224655     13.553847
  C      -8.213683     -8.437140     14.552630
  C      -8.861141     -7.354342     15.151940
  C      -8.549395     -6.055634     14.741046
  C      -7.600637     -5.844257     13.741537
  C      -5.807332     -7.591415     10.990561
  C      -4.879171     -7.360705      9.977891
  H       0.295128     -3.560992      1.832448
  H       0.043319     -2.114423      0.827210
  H      -0.493660     -3.696359      0.238492
  H      -1.588052     -2.110791      2.629974
  H      -3.750233     -2.202405      1.335616
  H      -2.839489     -2.718723     -0.094494
  H      -1.604980     -0.595253     -0.155290
  H      -2.135061     -0.190903      1.483939
  H      -4.689759      0.089070      1.888798
  H      -6.704700      1.192241      1.007902
  H      -6.169583      3.128543     -3.034708
  H      -8.211398      4.190645     -3.938797
  H     -10.445647      3.635829     -2.979437
  H     -10.606337      1.986631     -1.114295
  H      -8.568473      0.895170     -0.237865
  H      -4.963522      1.212951     -2.936054
  H      -2.929486      0.142464     -2.038803
  H      -8.250917     -2.901106      2.426351
  H      -6.858290     -1.904291      1.924329
  H      -8.032472     -1.282813      3.113151
  H      -5.989965     -1.930927      4.277237
  H      -8.146894     -4.042375      4.786273
  H      -8.252576     -2.379048      5.338620
  H      -6.472764     -2.630975      6.916697
  H      -5.763354     -3.978020      6.036506
  H      -7.689270     -6.036186      5.761794
  H      -8.727079     -7.676557      7.263323
  H      -8.416047     -9.163790      8.883179
  H      -9.478622    -10.825336     10.372720
  H     -10.842848    -10.073265     12.321768
  H     -11.129578     -7.633072     12.750124
  H     -10.105741     -5.974248     11.236373
  H      -8.225577     -4.965139     10.572270
  H      -7.226683     -3.302899      9.050751
  H      -0.761718     -4.255395      5.994521
  H      -0.889377     -4.145197      7.772492
  H      -1.049068     -5.719827      6.962640
  H      -2.932603     -3.318500      6.612006
  H      -3.705676     -3.913885      8.632230
  H      -4.641563     -5.042201      7.671165
  H      -2.100893     -5.671563      9.279847
  H      -2.932184     -6.866676      8.283070
  H      -3.518961     -4.470020     11.128110
  H      -5.157906     -4.870218     12.923451
  H      -6.757494     -9.078445     13.101979
  H      -8.449627     -9.456680     14.863695
  H      -9.605880     -7.520978     15.932058
  H      -9.055100     -5.200976     15.195448
  H      -7.383665     -4.826343     13.410935
  H      -6.472675     -8.453561     10.924782
  H      -4.813338     -8.060046      9.142481
  N      -3.532886     -2.099291      4.185261
  N      -3.235496     -0.895012      4.667313
  H      -2.509570     -0.860858      5.398797
  H      -3.105866     -0.162499      3.965058
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.789216350123
  N      -2.329651     -4.022407      2.430411
  C      -2.422413     -5.179378      1.546560
  C      -2.923044     -6.377026      2.335222
  N      -4.124693     -6.005678      3.113663
  C      -5.344083     -5.916369      2.283376
  C      -6.377843     -5.037334      2.973145
  N      -5.737619     -3.839661      3.497790
  Mo     -3.766028     -3.882878      3.870168
  N      -3.310005     -4.976950      5.471314
  C      -3.315538     -6.433939      5.389635
  C      -4.307608     -6.853726      4.314902
  H      -3.629939     -6.900735      6.339464
  H      -2.306165     -6.836828      5.165607
  H      -5.325478     -6.672701      4.686548
  H      -4.216492     -7.926728      4.062003
  H      -7.163246     -4.791719      2.235287
  H      -6.888056     -5.617516      3.771403
  H      -5.054206     -5.452177      1.330760
  H      -5.750806     -6.922854      2.066405
  H      -1.437932     -5.449154      1.121996
  H      -3.085599     -4.992576      0.675130
  H      -2.149402     -6.676114      3.055819
  H      -3.131784     -7.241212      1.677593
  C      -0.404680     -3.062726      1.133967
  C      -1.764043     -2.822067      1.800090
  C      -2.766854     -2.151675      0.838749
  C      -2.449971     -0.678894      0.533021
  C      -3.651060      0.043571     -0.017072
  C      -4.736827      0.348091      0.820216
  C      -5.880952      0.965395      0.324369
  C      -5.989844      1.307084     -1.036604
  C      -7.206681      1.962237     -1.564494
  C      -7.130694      2.892643     -2.616507
  C      -8.277760      3.511646     -3.112528
  C      -9.530028      3.216474     -2.567477
  C      -9.622031      2.294029     -1.522432
  C      -8.474872      1.674247     -1.027912
  C      -4.901805      1.004223     -1.873087
  C      -3.757180      0.384645     -1.371208
  C      -7.515031     -2.222709      2.797031
  C      -6.657058     -2.782049      3.940388
  C      -7.541219     -3.235560      5.118147
  C      -6.731390     -3.593980      6.372297
  C      -7.393401     -4.579843      7.299626
  C      -7.806865     -5.838723      6.834679
  C      -8.393492     -6.770654      7.685245
  C      -8.588892     -6.489789      9.049703
  C      -9.215324     -7.480856      9.950572
  C      -9.052150     -8.861786      9.736111
  C      -9.647763     -9.796835     10.582450
  C     -10.420027     -9.373570     11.666765
  C     -10.586287     -8.006199     11.897007
  C      -9.991145     -7.072923     11.050302
  C      -8.163293     -5.236815      9.520078
  C      -7.580643     -4.304957      8.661764
  C      -1.273719     -4.627687      6.865360
  C      -2.784412     -4.397369      6.716558
  C      -3.600745     -4.800109      7.976201
  C      -3.065869     -5.938642      8.864485
  C      -4.022463     -6.220768      9.993320
  C      -4.145519     -5.328715     11.069084
  C      -5.080320     -5.540481     12.078027
  C      -5.930315     -6.660123     12.054853
  C      -6.936020     -6.875763     13.116846
  C      -7.275633     -8.171283     13.543659
  C      -8.230536     -8.372134     14.538967
  C      -8.870028     -7.281783     15.132954
  C      -8.544617     -5.987024     14.719498
  C      -7.589568     -5.787266     13.723167
  C      -5.798761     -7.559471     10.984255
  C      -4.866304     -7.338794      9.973055
  H       0.289970     -3.553016      1.830760
  H       0.039061     -2.105209      0.827521
  H      -0.490631     -3.687097      0.233111
  H      -1.599958     -2.109771      2.622959
  H      -3.755186     -2.197685      1.321884
  H      -2.841920     -2.716436     -0.105622
  H      -1.607210     -0.596938     -0.169451
  H      -2.131041     -0.190245      1.470816
  H      -4.684212      0.092418      1.882694
  H      -6.695630      1.209728      1.009061
  H      -6.155578      3.152658     -3.032703
  H      -8.191899      4.236936     -3.923740
  H     -10.427382      3.702306     -2.954302
  H     -10.595258      2.048171     -1.094139
  H      -8.564220      0.935227     -0.229840
  H      -4.962104      1.233411     -2.939122
  H      -2.930987      0.151469     -2.048222
  H      -8.260796     -2.949043      2.439988
  H      -6.882235     -1.928151      1.947503
  H      -8.064342     -1.334593      3.142484
  H      -6.008569     -1.967422      4.295969
  H      -8.144866     -4.100462      4.798075
  H      -8.266638     -2.440629      5.356587
  H      -6.481161     -2.677896      6.929845
  H      -5.763483     -4.021394      6.053018
  H      -7.678652     -6.092027      5.779225
  H      -8.728763     -7.726242      7.278320
  H      -8.429942     -9.206569      8.908257
  H      -9.500063    -10.862843     10.398282
  H     -10.882367    -10.104294     12.332568
  H     -11.177745     -7.662124     12.746873
  H     -10.144333     -6.008338     11.233254
  H      -8.260103     -4.999844     10.581294
  H      -7.247234     -3.343805      9.061594
  H      -0.752071     -4.232593      5.981126
  H      -0.881942     -4.116505      7.758626
  H      -1.027122     -5.696263      6.955197
  H      -2.932344     -3.312978      6.595478
  H      -3.698901     -3.909077      8.616408
  H      -4.624442     -5.046728      7.659577
  H      -2.083269     -5.654388      9.271223
  H      -2.911337     -6.857654      8.281907
  H      -3.491713     -4.453408     11.119401
  H      -5.136242     -4.838942     12.913164
  H      -6.775007     -9.030716     13.095528
  H      -8.477827     -9.388553     14.851573
  H      -9.619351     -7.439692     15.910519
  H      -9.043857     -5.126722     15.169589
  H      -7.361850     -4.772384     13.390388
  H      -6.467072     -8.420585     10.920790
  H      -4.800392     -8.044654      9.139863
  N      -3.556150     -2.105212      4.174033
  N      -3.260320     -0.912341      4.686300
  H      -2.530539     -0.898052      5.413393
  H      -3.126121     -0.167418      3.997494
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.789309919754
  N      -2.334655     -4.019065      2.430536
  C      -2.428039     -5.174245      1.544195
  C      -2.926847     -6.373586      2.331329
  N      -4.128616     -6.005378      3.112280
  C      -5.348681     -5.917059      2.281577
  C      -6.382528     -5.038742      2.971270
  N      -5.743457     -3.838474      3.492121
  Mo     -3.772387     -3.883714      3.870809
  N      -3.324632     -4.976169      5.472367
  C      -3.320964     -6.432724      5.389896
  C      -4.307122     -6.858815      4.311270
  H      -3.636063     -6.900179      6.339270
  H      -2.308305     -6.829211      5.170176
  H      -5.328116     -6.690968      4.681217
  H      -4.204308     -7.929621      4.054350
  H      -7.170455     -4.796875      2.234807
  H      -6.889421     -5.618810      3.771525
  H      -5.057462     -5.452910      1.329542
  H      -5.754840     -6.923655      2.064638
  H      -1.444048     -5.442719      1.117777
  H      -3.092458     -4.986861      0.673999
  H      -2.151877     -6.672848      3.050486
  H      -3.135821     -7.237033      1.672622
  C      -0.403671     -3.056771      1.143115
  C      -1.765397     -2.817463      1.805579
  C      -2.766106     -2.145036      0.844039
  C      -2.442494     -0.675020      0.530928
  C      -3.641745      0.048446     -0.020933
  C      -4.725525      0.358128      0.816483
  C      -5.869354      0.973737      0.318822
  C      -5.979986      1.308517     -1.043813
  C      -7.197359      1.960934     -1.573403
  C      -7.122560      2.888142     -2.628409
  C      -8.270515      3.504947     -3.125422
  C      -9.522339      3.210794     -2.578143
  C      -9.613230      2.291054     -1.530395
  C      -8.465137      1.673488     -1.034965
  C      -4.893440      1.001549     -1.880250
  C      -3.749051      0.383465     -1.376602
  C      -7.524595     -2.225593      2.791189
  C      -6.664988     -2.781968      3.934580
  C      -7.548484     -3.235833      5.113552
  C      -6.736768     -3.589238      6.368344
  C      -7.397357     -4.572766      7.298752
  C      -7.805887     -5.835286      6.838163
  C      -8.395447     -6.763880      7.690382
  C      -8.599011     -6.476432      9.052995
  C      -9.225370     -7.465406      9.957106
  C      -9.063733     -8.846688      9.744512
  C      -9.655540     -9.780361     10.595485
  C     -10.422721     -9.355484     11.682898
  C     -10.588270     -7.987754     11.910731
  C      -9.997594     -7.055731     11.058881
  C      -8.179012     -5.219354      9.518980
  C      -7.593105     -4.290802      8.658802
  C      -1.288819     -4.603913      6.860602
  C      -2.801959     -4.393513      6.717343
  C      -3.608841     -4.810256      7.978010
  C      -3.059127     -5.944518      8.861480
  C      -4.009888     -6.233275      9.994123
  C      -4.136438     -5.340444     11.070066
  C      -5.069450     -5.555765     12.081204
  C      -5.914146     -6.679389     12.059682
  C      -6.922601     -6.895795     13.119800
  C      -7.257570     -8.191684     13.549526
  C      -8.215270     -8.394051     14.541993
  C      -8.861826     -7.304939     15.130541
  C      -8.541009     -6.009860     14.714105
  C      -7.583365     -5.808648     13.720260
  C      -5.777864     -7.579676     10.990116
  C      -4.846801     -7.355936      9.976989
  H       0.287573     -3.551023      1.841279
  H       0.043180     -2.098153      0.842472
  H      -0.486842     -3.677627      0.238950
  H      -1.603139     -2.107120      2.631046
  H      -3.753561     -2.185034      1.329736
  H      -2.846682     -2.713469     -0.098118
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  H      -2.119597     -0.183368      1.465940
  H      -4.671508      0.106708      1.880013
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  H      -6.147768      3.147208     -3.046140
  H      -8.185695      4.227948     -3.938799
  H     -10.420383      3.695112     -2.965544
  H     -10.586260      2.045840     -1.100401
  H      -8.553193      0.936851     -0.234383
  H      -4.955317      1.225953     -2.947120
  H      -2.923766      0.146261     -2.052737
  H      -8.268136     -2.954360      2.434329
  H      -6.892833     -1.928655      1.941559
  H      -8.076564     -1.339072      3.136920
  H      -6.018461     -1.966030      4.290647
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  H      -8.276206     -2.442424      5.350040
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  H      -7.671085     -6.094623      5.784484
  H      -8.726248     -7.722231      7.285987
  H      -8.444636     -9.193158      8.914847
  H      -9.508422    -10.846597     10.412840
  H     -10.881418    -10.085057     12.352706
  H     -11.176022     -7.642194     12.762866
  H     -10.149827     -5.990737     11.240318
  H      -8.282310     -4.976412     10.579135
  H      -7.264404     -3.326477      9.055698
  H      -0.775171     -4.196535      5.978047
  H      -0.902285     -4.092483      7.755016
  H      -1.026789     -5.669536      6.944794
  H      -2.964432     -3.310921      6.599216
  H      -3.717773     -3.921454      8.619990
  H      -4.630307     -5.070005      7.663374
  H      -2.075434     -5.653640      9.263484
  H      -2.901954     -6.862423      8.276807
  H      -3.487323     -4.461543     11.118528
  H      -5.129338     -4.852907     12.916308
  H      -6.750157     -9.050094     13.106040
  H      -8.458126     -9.410681     14.858071
  H      -9.612154     -7.464437     15.906629
  H      -9.045152     -5.151331     15.160283
  H      -7.358655     -4.794473     13.384610
  H      -6.442094     -8.442422     10.928848
  H      -4.778585     -8.060780      9.143585
  N      -3.564182     -2.105932      4.182117
  N      -3.267817     -0.916547      4.701509
  H      -2.542742     -0.907830      5.432435
  H      -3.133821     -0.165460      4.018938
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.789430943805
  N      -2.345060     -4.018707      2.420150
  C      -2.437850     -5.171311      1.530404
  C      -2.926080     -6.375200      2.317434
  N      -4.126958     -6.016330      3.105543
  C      -5.352207     -5.936222      2.280597
  C      -6.387795     -5.063921      2.975535
  N      -5.753523     -3.856565      3.486458
  Mo     -3.781407     -3.892164      3.862533
  N      -3.329672     -4.977067      5.465200
  C      -3.309175     -6.433137      5.382541
  C      -4.291487     -6.871980      4.305124
  H      -3.617977     -6.902974      6.332795
  H      -2.292343     -6.818326      5.161860
  H      -5.314289     -6.720375      4.677241
  H      -4.173750     -7.940872      4.046937
  H      -7.184798     -4.831644      2.245025
  H      -6.882474     -5.645849      3.782705
  H      -5.067582     -5.471108      1.326467
  H      -5.753540     -6.945409      2.066540
  H      -1.454834     -5.433985      1.097024
  H      -3.108589     -4.985184      0.664304
  H      -2.145318     -6.671547      3.031808
  H      -3.133398     -7.238356      1.657782
  C      -0.407211     -3.050244      1.146189
  C      -1.773136     -2.814450      1.801801
  C      -2.770329     -2.139502      0.838422
  C      -2.439676     -0.671791      0.522043
  C      -3.636154      0.057622     -0.029936
  C      -4.719396      0.371806      0.806864
  C      -5.860095      0.993278      0.308505
  C      -5.967853      1.330031     -1.053549
  C      -7.182502      1.986891     -1.584254
  C      -7.103939      2.912942     -2.640073
  C      -8.248962      3.533153     -3.139083
  C      -9.501713      3.244370     -2.592249
  C      -9.596801      2.326145     -1.543155
  C      -8.451450      1.704677     -1.046433
  C      -4.881725      1.019375     -1.888924
  C      -3.740586      0.395142     -1.384932
  C      -7.545647     -2.252797      2.792656
  C      -6.680306     -2.805844      3.933231
  C      -7.557941     -3.267622      5.114064
  C      -6.739731     -3.614200      6.366835
  C      -7.394050     -4.595902      7.303126
  C      -7.796361     -5.864143      6.851119
  C      -8.386353     -6.787945      7.707833
  C      -8.597237     -6.490022      9.067025
  C      -9.228652     -7.470600      9.976824
  C      -9.065131     -8.853819      9.778128
  C      -9.662167     -9.779523     10.633610
  C     -10.437138     -9.344874     11.711577
  C     -10.605180     -7.975223     11.925256
  C     -10.009122     -7.051120     11.069252
  C      -8.180635     -5.228643      9.524479
  C      -7.593918     -4.305160      8.659791
  C      -1.299204     -4.576426      6.856996
  C      -2.814533     -4.385879      6.710463
  C      -3.617593     -4.808555      7.972086
  C      -3.055604     -5.933173      8.860987
  C      -4.004113     -6.222580      9.995950
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  C      -8.860533     -7.309369     15.123741
  C      -8.539085     -6.013589     14.711444
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  C      -4.838710     -7.346746      9.979030
  H       0.279356     -3.547987      1.847084
  H       0.042308     -2.090242      0.853237
  H      -0.484283     -3.666782      0.238185
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  H      -3.757769     -2.174117      1.324543
  H      -2.854241     -2.709635     -0.102492
  H      -1.599329     -0.602889     -0.185611
  H      -2.112207     -0.181213      1.456587
  H      -4.667100      0.118200      1.869435
  H      -6.674279      1.244578      0.991024
  H      -6.128433      3.168154     -3.056912
  H      -8.161061      4.254997     -3.953276
  H     -10.397523      3.731919     -2.980667
  H     -10.571188      2.085591     -1.112529
  H      -8.542600      0.969294     -0.244814
  H      -4.941741      1.245315     -2.955096
  H      -2.915148      0.154846     -2.059887
  H      -8.281384     -2.987757      2.432269
  H      -6.917007     -1.944870      1.944438
  H      -8.107037     -1.373620      3.142834
  H      -6.038124     -1.986985      4.290273
  H      -8.150829     -4.140634      4.796301
  H      -8.292026     -2.480483      5.352065
  H      -6.491620     -2.692927      6.916822
  H      -5.771065     -4.034565      6.039709
  H      -7.656842     -6.132098      5.800317
  H      -8.713190     -7.750393      7.309062
  H      -8.440086     -9.208080      8.955777
  H      -9.513113    -10.847336     10.461843
  H     -10.899279    -10.068164     12.385098
  H     -11.198930     -7.622053     12.769836
  H     -10.163799     -5.984610     11.239385
  H      -8.286756     -4.978123     10.581741
  H      -7.268640     -3.337299      9.050415
  H      -0.789023     -4.161809      5.975792
  H      -0.921110     -4.061517      7.753433
  H      -1.023326     -5.637307      6.941878
  H      -2.991258     -3.306685      6.589640
  H      -3.740281     -3.919144      8.611714
  H      -4.635721     -5.082013      7.655553
  H      -2.073305     -5.633446      9.260616
  H      -2.892290     -6.853199      8.279711
  H      -3.478982     -4.455524     11.123346
  H      -5.117421     -4.852719     12.924124
  H      -6.737730     -9.049332     13.104767
  H      -8.453666     -9.413995     14.848794
  H      -9.615745     -7.470433     15.895392
  H      -9.049019     -5.155581     15.155564
  H      -7.353579     -4.795084     13.387706
  H      -6.429078     -8.439968     10.933119
  H      -4.770525     -8.050019      9.144304
  N      -3.581457     -2.112987      4.180127
  N      -3.288334     -0.934075      4.724674
  H      -2.564401     -0.938832      5.457128
  H      -3.160921     -0.163940      4.061914
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.789547060696
  N      -2.354394     -4.016136      2.409341
  C      -2.445709     -5.167123      1.517917
  C      -2.920974     -6.376224      2.305911
  N      -4.120404     -6.027949      3.100848
  C      -5.350802     -5.959613      2.283562
  C      -6.388063     -5.095723      2.985085
  N      -5.761252     -3.879566      3.483812
  Mo     -3.788031     -3.899130      3.853090
  N      -3.327984     -4.974733      5.457591
  C      -3.289714     -6.429757      5.375842
  C      -4.269144     -6.882887      4.301848
  H      -3.589741     -6.901573      6.327600
  H      -2.269554     -6.803182      5.152118
  H      -5.292731     -6.746293      4.676792
  H      -4.136774     -7.950280      4.044445
  H      -7.195637     -4.875649      2.262765
  H      -6.866605     -5.679997      3.800113
  H      -5.075691     -5.493409      1.327136
  H      -5.745278     -6.972371      2.073351
  H      -1.464083     -5.422424      1.076961
  H      -3.123681     -4.984040      0.656848
  H      -2.134170     -6.667862      3.015314
  H      -3.125613     -7.239912      1.646149
  C      -0.411774     -3.041090      1.147596
  C      -1.781816     -2.809179      1.796243
  C      -2.776563     -2.133838      0.830907
  C      -2.441014     -0.667476      0.512973
  C      -3.634253      0.066831     -0.039686
  C      -4.717831      0.383095      0.795912
  C      -5.854806      1.010384      0.297156
  C      -5.958386      1.351505     -1.063951
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  C      -7.085541      2.942314     -2.649270
  C      -8.227237      3.568731     -3.148247
  C      -9.481603      3.284556     -2.603364
  C      -9.581914      2.364378     -1.556480
  C      -8.440116      1.736984     -1.059461
  C      -4.872048      1.038678     -1.898052
  C      -3.734554      0.408488     -1.393701
  C      -7.566498     -2.288323      2.796880
  C      -6.695229     -2.836710      3.935020
  C      -7.566070     -3.307767      5.117249
  C      -6.741463     -3.645564      6.368369
  C      -7.389452     -4.623537      7.312453
  C      -7.783755     -5.898461      6.872061
  C      -8.374690     -6.815700      7.735127
  C      -8.594152     -6.504636      9.089407
  C      -9.232075     -7.474987     10.005446
  C      -9.069369     -8.860617      9.822917
  C      -9.677921     -9.776266     10.681212
  C     -10.463101     -9.328963     11.746438
  C     -10.629426     -7.956851     11.944684
  C     -10.022126     -7.042911     11.085916
  C      -8.182751     -5.237627      9.535884
  C      -7.596214     -4.320202      8.664952
  C      -1.303752     -4.547036      6.851152
  C      -2.820745     -4.375847      6.702516
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  C      -3.993421     -6.218180      9.991083
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  H       0.269940     -3.541612      1.851285
  H       0.040082     -2.079699      0.862022
  H      -0.482329     -3.653565      0.235936
  H      -1.630350     -2.103908      2.628588
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  H      -2.862849     -2.705468     -0.109131
  H      -1.600536     -0.602085     -0.194767
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  H      -4.667803      0.126821      1.857723
  H      -6.669309      1.263612      0.978380
  H      -6.108402      3.193835     -3.064867
  H      -8.135227      4.291595     -3.961264
  H     -10.374640      3.776670     -2.992137
  H     -10.557331      2.126549     -1.128633
  H      -8.535430      1.000249     -0.259597
  H      -4.929340      1.267410     -2.963675
  H      -2.908477      0.166729     -2.067364
  H      -8.291310     -3.031212      2.431191
  H      -6.940766     -1.966997      1.951520
  H      -8.140692     -1.418963      3.151098
  H      -6.058531     -2.013663      4.292319
  H      -8.149832     -4.187281      4.801034
  H      -8.308050     -2.528626      5.356467
  H      -6.496512     -2.719794      6.912334
  H      -5.771068     -4.060586      6.039981
  H      -7.637743     -6.177370      5.825030
  H      -8.696236     -7.783545      7.344551
  H      -8.438055     -9.224431      9.009825
  H      -9.530235    -10.846095     10.521413
  H     -10.934051    -10.044336     12.422464
  H     -11.231221     -7.593813     12.779138
  H     -10.176953     -5.974474     11.242970
  H      -8.294991     -4.976132     10.589593
  H      -7.276938     -3.346881      9.047058
  H      -0.796404     -4.122015      5.971821
  H      -0.934166     -4.030910      7.751301
  H      -1.014567     -5.604356      6.933513
  H      -3.011493     -3.299641      6.580733
  H      -3.755479     -3.919556      8.602573
  H      -4.634702     -5.093504      7.646037
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  H      -2.876824     -6.844004      8.276067
  H      -3.467083     -4.453522     11.122515
  H      -5.105595     -4.856421     12.922280
  H      -6.738013     -9.049872     13.092732
  H      -8.463821     -9.410006     14.828232
  H      -9.621787     -7.463448     15.873188
  H      -9.041826     -5.150313     15.140118
  H      -7.340139     -4.792846     13.378309
  H      -6.419351     -8.436499     10.921845
  H      -4.759565     -8.043417      9.135170
  N      -3.606355     -2.117616      4.175944
  N      -3.315939     -0.953255      4.753911
  H      -2.596382     -0.976742      5.490957
  H      -3.200402     -0.159984      4.118836
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.789620127276
  N      -2.365206     -4.012190      2.412791
  C      -2.451257     -5.161155      1.518877
  C      -2.923786     -6.373629      2.302970
  N      -4.126881     -6.031721      3.094557
  C      -5.354826     -5.965357      2.274461
  C      -6.393857     -5.104388      2.975417
  N      -5.771428     -3.883648      3.467862
  Mo     -3.801031     -3.904490      3.851004
  N      -3.345628     -4.979667      5.456913
  C      -3.302607     -6.434008      5.372261
  C      -4.275514     -6.888400      4.292990
  H      -3.606769     -6.907532      6.321911
  H      -2.281132     -6.806111      5.152625
  H      -5.301098     -6.758268      4.664244
  H      -4.136434     -7.954693      4.033860
  H      -7.204766     -4.891387      2.255528
  H      -6.865978     -5.688212      3.793678
  H      -5.078567     -5.497501      1.319563
  H      -5.746707     -6.978704      2.062011
  H      -1.468714     -5.412063      1.078429
  H      -3.128695     -4.978682      0.657780
  H      -2.138525     -6.663610      3.014319
  H      -3.123192     -7.236854      1.641061
  C      -0.417865     -3.032262      1.164114
  C      -1.791334     -2.802800      1.805352
  C      -2.782799     -2.126482      0.837674
  C      -2.444835     -0.660735      0.520189
  C      -3.633946      0.076023     -0.038224
  C      -4.720532      0.396617      0.792282
  C      -5.853687      1.026430      0.287718
  C      -5.950135      1.365784     -1.074708
  C      -7.156971      2.031104     -1.612437
  C      -7.066041      2.956486     -2.668176
  C      -8.203881      3.583209     -3.174983
  C      -9.461594      3.301567     -2.636928
  C      -9.569107      2.384225     -1.588193
  C      -8.431162      1.756547     -1.083280
  C      -4.860794      1.048830     -1.903726
  C      -3.727199      0.416291     -1.393472
  C      -7.582332     -2.300009      2.780519
  C      -6.709335     -2.844134      3.919155
  C      -7.576804     -3.317616      5.102587
  C      -6.746707     -3.651437      6.350945
  C      -7.388101     -4.626192      7.301770
  C      -7.777102     -5.905097      6.870158
  C      -8.361658     -6.820320      7.739722
  C      -8.580007     -6.502776      9.091940
  C      -9.213108     -7.470001     10.013906
  C      -9.047280     -8.856657      9.839062
  C      -9.655601     -9.768992     10.700954
  C     -10.442338     -9.317105     11.763129
  C     -10.610394     -7.943934     11.954710
  C     -10.004056     -7.033513     11.091869
  C      -8.173247     -5.231301      9.530182
  C      -7.593889     -4.315771      8.652719
  C      -1.325088     -4.539745      6.852272
  C      -2.843006     -4.379847      6.703490
  C      -3.640231     -4.819318      7.964228
  C      -3.057586     -5.932604      8.854896
  C      -3.995497     -6.228654      9.996709
  C      -4.112297     -5.343549     11.078618
  C      -5.037801     -5.565413     12.093976
  C      -5.884872     -6.688021     12.071158
  C      -6.895077     -6.905624     13.128126
  C      -7.239093     -8.201554     13.551561
  C      -8.206067     -8.401892     14.534425
  C      -8.852833     -7.310670     15.120166
  C      -8.522203     -6.016238     14.710886
  C      -7.555294     -5.816900     13.725976
  C      -5.752800     -7.584734     10.998732
  C      -4.828982     -7.354486      9.981188
  H       0.257578     -3.538110      1.869359
  H       0.037968     -2.070345      0.888223
  H      -0.482525     -3.638304      0.248030
  H      -1.646203     -2.100429      2.641020
  H      -3.770687     -2.154943      1.323501
  H      -2.869548     -2.698363     -0.101521
  H      -1.600969     -0.596116     -0.182760
  H      -2.119649     -0.173441      1.456414
  H      -4.674864      0.143171      1.855177
  H      -6.670639      1.283698      0.964791
  H      -6.086199      3.205974     -3.078553
  H      -8.106289      4.304181     -3.989064
  H     -10.351778      3.793473     -3.032151
  H     -10.547347      2.148634     -1.165570
  H      -8.531960      1.021770     -0.282268
  H      -4.913124      1.276028     -2.970351
  H      -2.898650      0.171252     -2.063423
  H      -8.300499     -3.047995      2.412462
  H      -6.956870     -1.973582      1.937161
  H      -8.164168     -1.435292      3.133453
  H      -6.074654     -2.018489      4.274797
  H      -8.156842     -4.200296      4.789053
  H      -8.321603     -2.541657      5.342033
  H      -6.499420     -2.723221      6.889692
  H      -5.777258     -4.065302      6.017465
  H      -7.631605     -6.189459      5.824819
  H      -8.679196     -7.792053      7.355707
  H      -8.415414     -9.223261      9.027973
  H      -9.506370    -10.839704     10.546567
  H     -10.912708    -10.029795     12.442701
  H     -11.213049     -7.577415     12.787051
  H     -10.161457     -5.964362     11.242783
  H      -8.284795     -4.963665     10.582124
  H      -7.278291     -3.338884      9.027844
  H      -0.821428     -4.105586      5.975758
  H      -0.959735     -4.026888      7.755602
  H      -1.026898     -5.594628      6.929375
  H      -3.042736     -3.305340      6.583578
  H      -3.781155     -3.933374      8.604876
  H      -4.653104     -5.111254      7.646373
  H      -2.077276     -5.618943      9.247225
  H      -2.885178     -6.852857      8.276665
  H      -3.461245     -4.466798     11.126924
  H      -5.089258     -4.871694     12.933991
  H      -6.733286     -9.060974     13.109251
  H      -8.459060     -9.417513     14.844216
  H      -9.613453     -7.468091     15.887176
  H      -9.029567     -5.155583     15.152817
  H      -7.324880     -4.802810     13.392601
  H      -6.414201     -8.450518     10.937839
  H      -4.764776     -8.055460      9.144151
  N      -3.623616     -2.124479      4.190688
  N      -3.338963     -0.971705      4.792012
  H      -2.609113     -1.004766      5.517830
  H      -3.231895     -0.164899      4.172597
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.789705900923
  N      -2.364183     -4.011804      2.409264
  C      -2.452227     -5.160045      1.513800
  C      -2.922348     -6.374398      2.297277
  N      -4.124215     -6.034020      3.091473
  C      -5.354534     -5.967000      2.274743
  C      -6.390828     -5.107767      2.981508
  N      -5.767955     -3.885611      3.470036
  Mo     -3.796213     -3.906510      3.848519
  N      -3.339803     -4.983851      5.453548
  C      -3.295161     -6.438408      5.367454
  C      -4.269873     -6.892059      4.289224
  H      -3.597107     -6.913995      6.317158
  H      -2.273463     -6.809455      5.145009
  H      -5.294919     -6.762785      4.662727
  H      -4.130201     -7.958143      4.029336
  H      -7.206979     -4.896559      2.267505
  H      -6.855655     -5.692433      3.802743
  H      -5.082538     -5.496835      1.319933
  H      -5.746507     -6.980094      2.061291
  H      -1.471021     -5.409590      1.070042
  H      -3.132619     -4.976367      0.655443
  H      -2.135771     -6.664504      3.007260
  H      -3.122182     -7.237018      1.634638
  C      -0.420363     -3.029413      1.157812
  C      -1.792728     -2.801260      1.801548
  C      -2.786886     -2.125498      0.836711
  C      -2.449884     -0.659263      0.520937
  C      -3.638833      0.076991     -0.037792
  C      -4.727140      0.393168      0.791520
  C      -5.860311      1.023277      0.287689
  C      -5.954771      1.367764     -1.073476
  C      -7.161048      2.034350     -1.610716
  C      -7.068581      2.963831     -2.662371
  C      -8.205735      3.590387     -3.170088
  C      -9.464604      3.304759     -2.636616
  C      -9.573640      2.384177     -1.591025
  C      -8.436134      1.756222     -1.085754
  C      -4.863657      1.055138     -1.901545
  C      -3.730151      0.421697     -1.391864
  C      -7.578788     -2.301375      2.784200
  C      -6.705470     -2.846017      3.922603
  C      -7.571200     -3.319472      5.106741
  C      -6.738819     -3.655211      6.353519
  C      -7.380952     -4.628527      7.305267
  C      -7.764033     -5.909134      6.875024
  C      -8.348613     -6.824515      7.744624
  C      -8.573344     -6.504421      9.095221
  C      -9.207546     -7.472243     10.015129
  C      -9.037248     -8.858721      9.843404
  C      -9.648665     -9.771364     10.702434
  C     -10.442673     -9.319736     11.758878
  C     -10.614661     -7.946612     11.948023
  C     -10.005320     -7.035956     11.087756
  C      -8.171429     -5.231109      9.532830
  C      -7.591511     -4.316095      8.655253
  C      -1.322731     -4.548061      6.854245
  C      -2.840042     -4.386055      6.702091
  C      -3.640994     -4.826051      7.960003
  C      -3.060361     -5.939063      8.852142
  C      -3.997347     -6.232954      9.994798
  C      -4.115099     -5.343929     11.073962
  C      -5.042396     -5.560819     12.088251
  C      -5.888962     -6.684302     12.068175
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  C      -7.248221     -8.190113     13.552005
  C      -8.215817     -8.385109     14.534766
  C      -8.860754     -7.290859     15.115407
  C      -8.527144     -5.998758     14.701782
  C      -7.559017     -5.804863     13.717586
  C      -5.755722     -7.584411     10.998725
  C      -4.831819     -7.357101      9.981493
  H       0.255854     -3.537212      1.861145
  H       0.035554     -2.066732      0.883714
  H      -0.486453     -3.632906      0.239953
  H      -1.647762     -2.099560      2.637769
  H      -3.773617     -2.154532      1.325075
  H      -2.875430     -2.696796     -0.102517
  H      -1.604561     -0.593068     -0.180743
  H      -2.126381     -0.172161      1.458286
  H      -4.682870      0.136471      1.853474
  H      -6.678248      1.276763      0.964528
  H      -6.087949      3.216391     -3.068932
  H      -8.106925      4.314348     -3.981203
  H     -10.354497      3.796405     -3.032393
  H     -10.553073      2.146363     -1.171057
  H      -8.538018      1.018709     -0.287533
  H      -4.914232      1.287037     -2.966956
  H      -2.900282      0.180737     -2.061109
  H      -8.294976     -3.050237      2.413752
  H      -6.952438     -1.972700      1.942342
  H      -8.163139     -1.438380      3.137180
  H      -6.069621     -2.020335      4.276394
  H      -8.151808     -4.202214      4.794419
  H      -8.315588     -2.543592      5.347625
  H      -6.489028     -2.727097      6.891397
  H      -5.770880     -4.071467      6.018296
  H      -7.613831     -6.194610      5.830554
  H      -8.661201     -7.798282      7.361734
  H      -8.399751     -9.224758      9.036841
  H      -9.496092    -10.842020     10.550460
  H     -10.915981    -10.032595     12.436123
  H     -11.222419     -7.580297     12.776518
  H     -10.165574     -5.966963     11.236493
  H      -8.286866     -4.962073     10.583540
  H      -7.279225     -3.338121      9.028963
  H      -0.816868     -4.111994      5.980347
  H      -0.958827     -4.038501      7.759823
  H      -1.025952     -5.603795      6.928665
  H      -3.038822     -3.310971      6.583600
  H      -3.781795     -3.940560      8.600553
  H      -4.652837     -5.116777      7.640312
  H      -2.080496     -5.625061      9.244093
  H      -2.888026     -6.860020      8.275785
  H      -3.464747     -4.466827     11.120279
  H      -5.096052     -4.861451     12.925425
  H      -6.744059     -9.052098     13.114099
  H      -8.471369     -9.399150     14.847636
  H      -9.622571     -7.444065     15.881537
  H      -9.033367     -5.135246     15.139365
  H      -7.326150     -4.792331     13.381018
  H      -6.417221     -8.450070     10.938799
  H      -4.768385     -8.058879      9.146551
  N      -3.627497     -2.127161      4.195067
  N      -3.336566     -0.983746      4.813900
  H      -2.608696     -1.030652      5.541250
  H      -3.229039     -0.168506      4.206487
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.789807178389
  N      -2.363684     -4.007107      2.411739
  C      -2.453666     -5.154592      1.514363
  C      -2.923623     -6.369992      2.295584
  N      -4.124020     -6.029836      3.092294
  C      -5.357141     -5.957477      2.279603
  C      -6.388497     -5.097985      2.993968
  N      -5.762319     -3.876155      3.480023
  Mo     -3.789027     -3.903406      3.853851
  N      -3.328423     -4.988157      5.455115
  C      -3.288495     -6.443143      5.365126
  C      -4.268794     -6.890944      4.288545
  H      -3.588701     -6.921024      6.314242
  H      -2.268483     -6.816474      5.138511
  H      -5.292060     -6.758094      4.666131
  H      -4.133799     -7.957202      4.026806
  H      -7.209942     -4.885665      2.286780
  H      -6.847005     -5.683240      3.817859
  H      -5.089053     -5.484028      1.325505
  H      -5.751880     -6.968859      2.063615
  H      -1.473666     -5.402913      1.068570
  H      -3.135900     -4.968183      0.658641
  H      -2.136673     -6.661850      3.004724
  H      -3.124562     -7.231058      1.631256
  C      -0.427536     -3.022194      1.150754
  C      -1.796984     -2.795576      1.800238
  C      -2.795879     -2.122553      0.838459
  C      -2.463916     -0.655182      0.522688
  C      -3.653272      0.076351     -0.040279
  C      -4.745799      0.389105      0.784567
  C      -5.878307      1.017381      0.276464
  C      -5.967091      1.363613     -1.084882
  C      -7.171017      2.030785     -1.626329
  C      -7.073412      2.964494     -2.673593
  C      -8.208916      3.591882     -3.184872
  C      -9.471074      3.301997     -2.660216
  C      -9.584464      2.377007     -1.619541
  C      -8.448838      1.748899     -1.109787
  C      -4.872126      1.053590     -1.908660
  C      -3.739751      0.421691     -1.394748
  C      -7.572301     -2.290970      2.797707
  C      -6.697146     -2.834892      3.934739
  C      -7.559027     -3.305731      5.121467
  C      -6.722745     -3.647473      6.364273
  C      -7.367071     -4.620362      7.315051
  C      -7.742447     -5.902024      6.882822
  C      -8.328425     -6.819111      7.750245
  C      -8.561592     -6.499265      9.100049
  C      -9.199422     -7.470001     10.014610
  C      -9.029491     -8.855588      9.839222
  C      -9.645262     -9.770788     10.692828
  C     -10.443391     -9.322184     11.747466
  C     -10.614698     -7.949738     11.940943
  C     -10.001006     -7.036579     11.085647
  C      -8.165798     -5.225158      9.540468
  C      -7.584121     -4.308780      8.664941
  C      -1.313056     -4.570219      6.860490
  C      -2.828972     -4.398629      6.706764
  C      -3.634388     -4.839653      7.960735
  C      -3.058954     -5.956296      8.851081
  C      -3.996612     -6.248900      9.993380
  C      -4.114497     -5.357977     11.071366
  C      -5.044480     -5.571178     12.084069
  C      -5.894015     -6.691633     12.064199
  C      -6.909928     -6.897325     13.118307
  C      -7.261982     -8.187861     13.550109
  C      -8.233074     -8.375943     14.531746
  C      -8.875882     -7.277881     15.107419
  C      -8.535642     -5.988721     14.691147
  C      -7.564931     -5.801303     13.708151
  C      -5.760397     -7.593816     10.996539
  C      -4.833747     -7.371453      9.980439
  H       0.252018     -3.531229      1.850367
  H       0.026792     -2.058550      0.876594
  H      -0.497535     -3.623539      0.231823
  H      -1.650717     -2.093166      2.635566
  H      -3.781193     -2.154170      1.328732
  H      -2.884100     -2.694159     -0.100205
  H      -1.615922     -0.585334     -0.175601
  H      -2.146010     -0.165699      1.460609
  H      -4.705614      0.132062      1.846832
  H      -6.699208      1.268727      0.950593
  H      -6.090063      3.219784     -3.073716
  H      -8.106376      4.319190     -3.992391
  H     -10.359712      3.793209     -3.059593
  H     -10.565691      2.135371     -1.207872
  H      -8.554095      1.007881     -0.315624
  H      -4.918250      1.287391     -2.974012
  H      -2.907100      0.183451     -2.061350
  H      -8.286997     -3.040794      2.426331
  H      -6.946339     -1.960869      1.956300
  H      -8.158365     -1.429478      3.150898
  H      -6.058439     -2.009584      4.283681
  H      -8.144601     -4.186316      4.811420
  H      -8.299384     -2.527241      5.366413
  H      -6.465531     -2.721476      6.902435
  H      -5.759434     -4.070633      6.024662
  H      -7.586375     -6.185420      5.838348
  H      -8.635695     -7.793570      7.366392
  H      -8.387807     -9.218879      9.034632
  H      -9.492783    -10.840801     10.538394
  H     -10.921328    -10.036872     12.419805
  H     -11.225225     -7.585668     12.768728
  H     -10.159853     -5.968084     11.237697
  H      -8.288759     -4.956503     10.591020
  H      -7.277334     -3.329272      9.039558
  H      -0.803000     -4.130442      5.990785
  H      -0.947961     -4.069252      7.770281
  H      -1.023135     -5.628954      6.926878
  H      -3.021624     -3.321448      6.593761
  H      -3.770739     -3.955340      8.603138
  H      -4.646496     -5.125148      7.639815
  H      -2.078952     -5.643847      9.244405
  H      -2.887704     -6.876763      8.274265
  H      -3.464083     -4.479679     11.117120
  H      -5.098899     -4.868660     12.919155
  H      -6.756864     -9.054451     13.118222
  H      -8.491355     -9.388798     14.847697
  H      -9.638815     -7.426446     15.872990
  H      -9.035922     -5.123156     15.126917
  H      -7.325967     -4.791113     13.371004
  H      -6.424909     -8.456410     10.935537
  H      -4.770756     -8.075401      9.146838
  N      -3.619586     -2.126479      4.209723
  N      -3.325502     -0.996862      4.855938
  H      -2.592793     -1.062450      5.577473
  H      -3.210696     -0.171146      4.263187
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.789765248628
  N      -2.386488     -4.005015      2.388683
  C      -2.470108     -5.148489      1.486889
  C      -2.909645     -6.376106      2.268874
  N      -4.106813     -6.061446      3.080943
  C      -5.352909     -6.013381      2.286039
  C      -6.388777     -5.172029      3.015797
  N      -5.780535     -3.930515      3.476717
  Mo     -3.804013     -3.922385      3.833677
  N      -3.314694     -4.991549      5.437400
  C      -3.235290     -6.445723      5.347253
  C      -4.214803     -6.922797      4.281439
  H      -3.512323     -6.932056      6.300226
  H      -2.206968     -6.791758      5.109625
  H      -5.238659     -6.819975      4.669603
  H      -4.051526     -7.986796      4.022273
  H      -7.233393     -4.985387      2.327200
  H      -6.811734     -5.763265      3.856033
  H      -5.107647     -5.535714      1.327039
  H      -5.732455     -7.032732      2.077367
  H      -1.492412     -5.378258      1.026524
  H      -3.167245     -4.967991      0.642166
  H      -2.108816     -6.657611      2.967435
  H      -3.103029     -7.237770      1.602999
  C      -0.444665     -3.003442      1.152221
  C      -1.821795     -2.787025      1.788537
  C      -2.816249     -2.113686      0.823894
  C      -2.476733     -0.647993      0.508984
  C      -3.659529      0.093217     -0.055250
  C      -4.753541      0.407635      0.767137
  C      -5.878011      1.050870      0.259197
  C      -5.956942      1.410797     -1.099846
  C      -7.150799      2.097950     -1.640778
  C      -7.036931      3.038678     -2.680498
  C      -8.162335      3.685331     -3.191746
  C      -9.430706      3.408671     -2.674313
  C      -9.560547      2.477602     -1.640458
  C      -8.434891      1.829653     -1.131383
  C      -4.861299      1.096695     -1.921503
  C      -3.736783      0.450117     -1.407615
  C      -7.619371     -2.374253      2.806800
  C      -6.730956     -2.905887      3.939476
  C      -7.577633     -3.395455      5.128900
  C      -6.728590     -3.721369      6.367954
  C      -7.366322     -4.685911      7.331333
  C      -7.719088     -5.980836      6.917964
  C      -8.308798     -6.887663      7.794274
  C      -8.568006     -6.543793      9.134378
  C      -9.214492     -7.503128     10.055850
  C      -9.038123     -8.891292      9.905670
  C      -9.669353     -9.795491     10.761197
  C     -10.488617     -9.332813     11.793520
  C     -10.664509     -7.957472     11.963621
  C     -10.035947     -7.055376     11.106066
  C      -8.191876     -5.256559      9.557632
  C      -7.607115     -4.350246      8.673252
  C      -1.311160     -4.524713      6.845180
  C      -2.830412     -4.387612      6.687883
  C      -3.628895     -4.842478      7.941577
  C      -3.028523     -5.938756      8.844156
  C      -3.963361     -6.232554      9.988555
  C      -4.076693     -5.341469     11.067375
  C      -5.011475     -5.548018     12.077023
  C      -5.870652     -6.662128     12.053733
  C      -6.896942     -6.854815     13.100680
  C      -7.272705     -8.140255     13.530803
  C      -8.254657     -8.313634     14.504370
  C      -8.886074     -7.205315     15.073014
  C      -8.524540     -5.920402     14.657215
  C      -7.541555     -5.748097     13.682964
  C      -5.739043     -7.566352     10.987162
  C      -4.807369     -7.350696      9.973656
  H       0.226923     -3.518558      1.854671
  H       0.011504     -2.036400      0.894653
  H      -0.501394     -3.594262      0.225574
  H      -1.688903     -2.089607      2.630214
  H      -3.802212     -2.140731      1.313086
  H      -2.905202     -2.686458     -0.113815
  H      -1.626926     -0.582579     -0.187320
  H      -2.158174     -0.161834      1.448225
  H      -4.718927      0.141392      1.827754
  H      -6.699548      1.304875      0.931739
  H      -6.048637      3.284477     -3.074057
  H      -8.046949      4.417648     -3.993205
  H     -10.311692      3.915516     -3.073035
  H     -10.547381      2.247172     -1.233238
  H      -8.553506      1.084220     -0.342826
  H      -4.900673      1.339814     -2.985440
  H      -2.902891      0.210187     -2.072396
  H      -8.308108     -3.143237      2.422246
  H      -6.998941     -2.012773      1.972539
  H      -8.236237     -1.535815      3.168323
  H      -6.103697     -2.070800      4.286418
  H      -8.146653     -4.288326      4.821887
  H      -8.333098     -2.632217      5.378013
  H      -6.474263     -2.787663      6.894799
  H      -5.762591     -4.140386      6.028095
  H      -7.542986     -6.283237      5.880621
  H      -8.598426     -7.873782      7.423934
  H      -8.381939     -9.264873      9.117746
  H      -9.513034    -10.867743     10.625590
  H     -10.979690    -10.038726     12.467082
  H     -11.292076     -7.582330     12.774096
  H     -10.200076     -5.984701     11.238181
  H      -8.334868     -4.968079     10.601662
  H      -7.317316     -3.359531      9.033886
  H      -0.809755     -4.074020      5.977090
  H      -0.958980     -4.015939      7.754983
  H      -0.997307     -5.577348      6.913198
  H      -3.048604     -3.314602      6.572249
  H      -3.791473     -3.955733      8.578390
  H      -4.633517     -5.157037      7.618036
  H      -2.054083     -5.601529      9.235581
  H      -2.838649     -6.864240      8.277852
  H      -3.419351     -4.468949     11.115077
  H      -5.062304     -4.845779     12.912369
  H      -6.781620     -9.013591     13.102140
  H      -8.533630     -9.322442     14.816992
  H      -9.660810     -7.342082     15.829914
  H      -9.020227     -5.044999     15.084489
  H      -7.286657     -4.740546     13.344963
  H      -6.410162     -8.423494     10.923441
  H      -4.748278     -8.053586      9.139573
  N      -3.661873     -2.145934      4.207827
  N      -3.359044     -1.061368      4.946851
  H      -2.616266     -1.190713      5.658183
  H      -3.249004     -0.184214      4.417212
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.790003735974
  N      -2.389333     -4.011993      2.383028
  C      -2.474755     -5.157948      1.484276
  C      -2.908949     -6.384451      2.272891
  N      -4.103907     -6.070144      3.086898
  C      -5.350814     -6.025100      2.294078
  C      -6.384844     -5.182958      3.022117
  N      -5.778649     -3.937386      3.474609
  Mo     -3.802151     -3.927326      3.832125
  N      -3.316103     -4.991311      5.438629
  C      -3.237939     -6.444165      5.355215
  C      -4.210922     -6.929570      4.287965
  H      -3.519233     -6.922616      6.306458
  H      -2.211406     -6.789866      5.127384
  H      -5.234970     -6.830472      4.672815
  H      -4.043389     -7.993246      4.031682
  H      -7.231963     -5.002740      2.337569
  H      -6.802539     -5.771289      3.865264
  H      -5.107034     -5.549814      1.334664
  H      -5.730558     -7.044754      2.088765
  H      -1.497882     -5.385535      1.020709
  H      -3.176309     -4.981477      0.641953
  H      -2.105441     -6.660900      2.970260
  H      -3.102907     -7.248818      1.610649
  C      -0.451508     -3.011400      1.137267
  C      -1.824962     -2.793828      1.783009
  C      -2.824435     -2.114841      0.827620
  C      -2.480631     -0.649704      0.516193
  C      -3.662657      0.095461     -0.046478
  C      -4.757772      0.405642      0.775855
  C      -5.882250      1.050626      0.270061
  C      -5.959703      1.417633     -1.086513
  C      -7.155401      2.102570     -1.626091
  C      -7.044275      3.051127     -2.659040
  C      -8.171733      3.692814     -3.170989
  C      -9.439510      3.403586     -2.660462
  C      -9.566682      2.466125     -1.631722
  C      -8.438761      1.822826     -1.122444
  C      -4.862358      1.108955     -1.908057
  C      -3.738007      0.459604     -1.396394
  C      -7.617524     -2.386670      2.795775
  C      -6.727416     -2.909076      3.931139
  C      -7.571907     -3.385668      5.126278
  C      -6.720320     -3.709729      6.365536
  C      -7.360670     -4.672593      7.329380
  C      -7.709178     -5.968059      6.916141
  C      -8.299344     -6.875979      7.789717
  C      -8.563334     -6.533117      9.127327
  C      -9.210145     -7.495370     10.044868
  C      -9.022650     -8.882354      9.895531
  C      -9.648638     -9.789909     10.748401
  C     -10.476336     -9.332014     11.776279
  C     -10.665624     -7.957871     11.944810
  C     -10.041050     -7.052222     11.090308
  C      -8.191385     -5.245551      9.550768
  C      -7.605497     -4.338260      8.668928
  C      -1.315155     -4.521602      6.850643
  C      -2.834813     -4.386477      6.689904
  C      -3.633193     -4.843447      7.941729
  C      -3.035638     -5.940969      8.841965
  C      -3.970008     -6.232281      9.987412
  C      -4.086515     -5.337103     11.062843
  C      -5.022532     -5.539640     12.072513
  C      -5.877937     -6.655793     12.053255
  C      -6.904433     -6.847529     13.098981
  C      -7.270533     -8.131800     13.535612
  C      -8.251277     -8.305960     14.508759
  C      -8.891136     -7.199596     15.070080
  C      -8.538464     -5.915654     14.648124
  C      -7.556938     -5.742434     13.674466
  C      -5.741771     -7.565120     10.991308
  C      -4.810899     -7.350903      9.976916
  H       0.222254     -3.533342      1.832804
  H       0.007074     -2.044236      0.883081
  H      -0.515664     -3.596251      0.206850
  H      -1.685738     -2.098945      2.626260
  H      -3.808376     -2.139831      1.323441
  H      -2.921466     -2.685144     -0.112062
  H      -1.629814     -0.586555     -0.180577
  H      -2.160526     -0.164210      1.457030
  H      -4.725000      0.132418      1.834268
  H      -6.705456      1.298271      0.942412
  H      -6.056848      3.306279     -3.046811
  H      -8.058604      4.430829     -3.967731
  H     -10.322335      3.906391     -3.059611
  H     -10.553453      2.227154     -1.228512
  H      -8.554893      1.072249     -0.338057
  H      -4.900527      1.357605     -2.970032
  H      -2.903090      0.223208     -2.060936
  H      -8.307872     -3.155221      2.419461
  H      -6.999361     -2.034878      1.958988
  H      -8.231371     -1.545316      3.149606
  H      -6.098168     -2.072494      4.269156
  H      -8.145898     -4.277029      4.826061
  H      -8.322340     -2.617307      5.372867
  H      -6.460603     -2.775980      6.889711
  H      -5.758651     -4.135363      6.021973
  H      -7.529475     -6.268894      5.880568
  H      -8.585152     -7.862388      7.419215
  H      -8.357910     -9.252811      9.112190
  H      -9.481538    -10.861138     10.614401
  H     -10.963309    -10.040517     12.447332
  H     -11.299982     -7.586437     12.751898
  H     -10.214708     -5.982597     11.221725
  H      -8.336277     -4.958923     10.592944
  H      -7.318081     -3.347613      9.029865
  H      -0.810608     -4.065409      5.986688
  H      -0.967307     -4.016540      7.764938
  H      -0.999915     -5.574390      6.913665
  H      -3.054676     -3.313353      6.575546
  H      -3.794937     -3.958250      8.578633
  H      -4.636377     -5.156982      7.618188
  H      -2.060666     -5.607431      9.231548
  H      -2.850064     -6.865267      8.275134
  H      -3.432340     -4.462743     11.107298
  H      -5.078109     -4.830830     12.904359
  H      -6.771218     -9.004280     13.113608
  H      -8.521756     -9.314182     14.826986
  H      -9.664460     -7.337574     15.826536
  H      -9.039819     -5.041961     15.070058
  H      -7.308619     -4.736213     13.331952
  H      -6.409927     -8.423944     10.931161
  H      -4.749803     -8.056371      9.145750
  N      -3.657367     -2.148160      4.204411
  N      -3.323003     -1.075586      4.944493
  H      -2.564131     -1.232196      5.625462
  H      -3.191906     -0.217891      4.410422
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.790043670731
  N      -2.373746     -4.003782      2.399396
  C      -2.461363     -5.148958      1.498328
  C      -2.913481     -6.370936      2.278807
  N      -4.109001     -6.043804      3.086426
  C      -5.347811     -5.974257      2.283565
  C      -6.374436     -5.117110      3.006820
  N      -5.756232     -3.885259      3.475129
  Mo     -3.787297     -3.913185      3.848543
  N      -3.321381     -4.997885      5.447181
  C      -3.262972     -6.450642      5.353165
  C      -4.236444     -6.911141      4.277594
  H      -3.556415     -6.932381      6.302182
  H      -2.237728     -6.809469      5.126457
  H      -5.260109     -6.799217      4.659005
  H      -4.083144     -7.972770      4.010343
  H      -7.208823     -4.919214      2.314993
  H      -6.811412     -5.699985      3.839943
  H      -5.088735     -5.499300      1.329183
  H      -5.740718     -6.985852      2.068850
  H      -1.483155     -5.386083      1.043828
  H      -3.152782     -4.964760      0.650420
  H      -2.118692     -6.658309      2.980686
  H      -3.112011     -7.231015      1.612140
  C      -0.444247     -3.003582      1.140109
  C      -1.812213     -2.785743      1.796231
  C      -2.817996     -2.109256      0.845321
  C      -2.486423     -0.641303      0.533469
  C      -3.674087      0.088481     -0.034062
  C      -4.772461      0.390320      0.786640
  C      -5.903546      1.017531      0.277089
  C      -5.984543      1.374385     -1.081375
  C      -7.186894      2.040758     -1.625131
  C      -7.084521      2.990423     -2.656808
  C      -8.218613      3.614862     -3.172859
  C      -9.483824      3.305871     -2.668427
  C      -9.601372      2.365813     -1.642345
  C      -8.467197      1.740885     -1.127538
  C      -4.883509      1.075290     -1.901147
  C      -3.752500      0.443592     -1.385808
  C      -7.577489     -2.316116      2.793326
  C      -6.693159     -2.846166      3.930165
  C      -7.543859     -3.310734      5.126670
  C      -6.696280     -3.651387      6.362952
  C      -7.343121     -4.618599      7.318077
  C      -7.703660     -5.905601      6.893366
  C      -8.297715     -6.818349      7.759159
  C      -8.553791     -6.489816      9.100742
  C      -9.203699     -7.458307     10.011489
  C      -9.035368     -8.842622      9.841415
  C      -9.659525     -9.757125     10.689991
  C     -10.465733     -9.309326     11.734419
  C     -10.635983     -7.938072     11.923086
  C     -10.013979     -7.025198     11.072429
  C      -8.170352     -5.211476      9.534519
  C      -7.580010     -4.299085      8.660298
  C      -1.315868     -4.568406      6.862436
  C      -2.832954     -4.410579      6.703110
  C      -3.637059     -4.864017      7.953181
  C      -3.061769     -5.978546      8.842522
  C      -3.997662     -6.263034      9.988863
  C      -4.110354     -5.365819     11.061346
  C      -5.040627     -5.567894     12.076008
  C      -5.894254     -6.685129     12.064541
  C      -6.912947     -6.878740     13.116477
  C      -7.269988     -8.164178     13.557514
  C      -8.247405     -8.340647     14.534893
  C      -8.890063     -7.235898     15.097132
  C      -8.542671     -5.951458     14.672557
  C      -7.566433     -5.775725     13.693968
  C      -5.762288     -7.597097     11.005580
  C      -4.836856     -7.383603      9.986097
  H       0.236241     -3.524837      1.830336
  H       0.011146     -2.035820      0.880587
  H      -0.516874     -3.589989      0.211366
  H      -1.666423     -2.089292      2.636768
  H      -3.799972     -2.143064      1.342087
  H      -2.913077     -2.677579     -0.095235
  H      -1.634282     -0.569575     -0.160681
  H      -2.174927     -0.151176      1.473922
  H      -4.737719      0.124247      1.846684
  H      -6.729669      1.258469      0.948488
  H      -6.098790      3.258968     -3.041418
  H      -8.112684      4.354035     -3.968534
  H     -10.371414      3.793701     -3.072284
  H     -10.584798      2.109693     -1.246387
  H      -8.575070      0.988150     -0.345310
  H      -4.923948      1.317832     -2.964128
  H      -2.915095      0.213447     -2.048953
  H      -8.281520     -3.074664      2.422373
  H      -6.957505     -1.978269      1.952076
  H      -8.174535     -1.463648      3.145203
  H      -6.054672     -2.016177      4.268572
  H      -8.134063     -4.190293      4.825071
  H      -8.278711     -2.530194      5.376924
  H      -6.424023     -2.726472      6.893942
  H      -5.743387     -4.086301      6.011156
  H      -7.529880     -6.194764      5.854846
  H      -8.592705     -7.797032      7.380272
  H      -8.386405     -9.206509      9.045940
  H      -9.507787    -10.826114     10.539780
  H     -10.950806    -10.023541     12.402187
  H     -11.252864     -7.574543     12.743081
  H     -10.171348     -5.957584     11.221207
  H      -8.310840     -4.936043     10.579921
  H      -7.284681     -3.315071      9.030167
  H      -0.802839     -4.112244      6.001942
  H      -0.961959     -4.075421      7.781293
  H      -1.017199     -5.624994      6.916961
  H      -3.034998     -3.334987      6.597520
  H      -3.779072     -3.984184      8.595730
  H      -4.644792     -5.154483      7.631779
  H      -2.081838     -5.667868      9.230890
  H      -2.895229     -6.898287      8.268432
  H      -3.456673     -4.490864     11.100348
  H      -5.091655     -4.859620     12.905382
  H      -6.765293     -9.036072     13.135851
  H      -8.510052     -9.349784     14.857329
  H      -9.658552     -7.375998     15.858132
  H      -9.042143     -5.080371     15.097453
  H      -7.322857     -4.769287     13.349606
  H      -6.427427     -8.461374     10.953398
  H      -4.775055     -8.096844      9.158274
  N      -3.608061     -2.147630      4.241590
  N      -3.240730     -1.076063      4.956031
  H      -2.487737     -1.226631      5.636149
  H      -3.113066     -0.217259      4.415341
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.790203527745
  N      -2.366616     -4.010761      2.384903
  C      -2.454738     -5.156024      1.484103
  C      -2.901070     -6.379051      2.266237
  N      -4.093299     -6.054487      3.081925
  C      -5.340176     -5.986903      2.287194
  C      -6.365455     -5.131455      3.018105
  N      -5.746738     -3.896400      3.477042
  Mo     -3.773329     -3.920304      3.840570
  N      -3.299964     -5.003257      5.440094
  C      -3.232576     -6.458180      5.346415
  C      -4.210994     -6.922518      4.275124
  H      -3.518387     -6.945557      6.299427
  H      -2.202344     -6.810237      5.112834
  H      -5.233956     -6.814486      4.662343
  H      -4.054847     -7.983444      4.007957
  H      -7.209786     -4.938424      2.332493
  H      -6.793141     -5.713870      3.859877
  H      -5.089706     -5.510898      1.328240
  H      -5.733834     -6.999566      2.076657
  H      -1.477272     -5.390819      1.026129
  H      -3.149825     -4.972699      0.638565
  H      -2.101146     -6.665273      2.964189
  H      -3.101082     -7.239308      1.599960
  C      -0.445100     -3.010168      1.115635
  C      -1.808607     -2.792217      1.779696
  C      -2.818631     -2.113780      0.834175
  C      -2.495168     -0.643293      0.530354
  C      -3.685871      0.087218     -0.031951
  C      -4.783043      0.383971      0.793131
  C      -5.916018      1.015808      0.289798
  C      -6.000398      1.380880     -1.066868
  C      -7.204053      2.052325     -1.604959
  C      -7.100516      3.007744     -2.630454
  C      -8.234865      3.634337     -3.144639
  C      -9.501492      3.321414     -2.644901
  C      -9.619979      2.376017     -1.624638
  C      -8.485652      1.749297     -1.111080
  C      -4.900931      1.085998     -1.891056
  C      -3.767616      0.451122     -1.381808
  C      -7.569487     -2.330179      2.790968
  C      -6.684538     -2.857095      3.930060
  C      -7.535287     -3.320080      5.128178
  C      -6.686253     -3.657085      6.364850
  C      -7.333163     -4.620823      7.323484
  C      -7.680009     -5.915632      6.905673
  C      -8.274928     -6.824565      7.774467
  C      -8.546882     -6.483200      9.112576
  C      -9.201765     -7.444970     10.026391
  C      -9.014093     -8.832701      9.877259
  C      -9.648290     -9.739586     10.727196
  C     -10.484858     -9.280533     11.751506
  C     -10.672921     -7.906037     11.919662
  C     -10.039457     -7.001054     11.068439
  C      -8.177713     -5.196858      9.539583
  C      -7.585711     -4.288677      8.662293
  C      -1.302101     -4.575034      6.865341
  C      -2.817480     -4.413244      6.697909
  C      -3.629670     -4.860292      7.946082
  C      -3.053844     -5.966832      8.850457
  C      -4.000307     -6.249804      9.989640
  C      -4.129272     -5.348201     11.057433
  C      -5.064773     -5.555444     12.066581
  C      -5.909285     -6.680052     12.053665
  C      -6.933915     -6.878950     13.100062
  C      -7.281678     -8.165488     13.543523
  C      -8.263529     -8.347271     14.516109
  C      -8.919625     -7.246830     15.071183
  C      -8.582141     -5.961008     14.643954
  C      -7.601775     -5.779963     13.670018
  C      -5.763668     -7.592584     10.998511
  C      -4.831498     -7.376296      9.985054
  H       0.238614     -3.534295      1.799679
  H       0.009217     -2.042498      0.856519
  H      -0.524029     -3.593843      0.186192
  H      -1.657827     -2.096671      2.619413
  H      -3.798619     -2.154565      1.331207
  H      -2.912288     -2.675769     -0.108421
  H      -1.644360     -0.563659     -0.161910
  H      -2.186439     -0.158905      1.472398
  H      -4.745309      0.113111      1.852624
  H      -6.740653      1.254069      0.965210
  H      -6.113082      3.277582     -3.013061
  H      -8.127914      4.377200     -3.936379
  H     -10.388999      3.809608     -3.048649
  H     -10.603678      2.115974     -1.233922
  H      -8.594027      0.991681     -0.334433
  H      -4.944197      1.335331     -2.953257
  H      -2.931394      0.225475     -2.048644
  H      -8.270734     -3.092555      2.418235
  H      -6.948365     -1.989310      1.949394
  H      -8.170743     -1.478975      3.143060
  H      -6.046050     -2.025266      4.266161
  H      -8.126077     -4.200950      4.828908
  H      -8.270618     -2.538552      5.378249
  H      -6.413867     -2.730282      6.892505
  H      -5.734751     -4.095237      6.014011
  H      -7.492903     -6.214538      5.869823
  H      -8.558223     -7.810314      7.400628
  H      -8.343406     -9.204843      9.097759
  H      -9.481449    -10.811348     10.593816
  H     -10.978893     -9.988624     12.420197
  H     -11.314470     -7.533862     12.723364
  H     -10.213341     -5.930943     11.199755
  H      -8.331005     -4.911147     10.582365
  H      -7.300941     -3.298908      9.027062
  H      -0.786653     -4.127968      6.003831
  H      -0.949593     -4.077304      7.780946
  H      -1.006645     -5.631080      6.928777
  H      -3.016695     -3.338175      6.588487
  H      -3.782108     -3.974275      8.582880
  H      -4.635103     -5.158023      7.616265
  H      -2.078470     -5.647611      9.249262
  H      -2.874170     -6.891773      8.282174
  H      -3.483340     -4.466278     11.097530
  H      -5.127638     -4.844405     12.892529
  H      -6.765233     -9.034382     13.128093
  H      -8.517823     -9.357609     14.840895
  H      -9.690680     -7.391162     15.828834
  H      -9.090424     -5.093562     15.064137
  H      -7.364779     -4.772824     13.324345
  H      -6.424125     -8.459225     10.944000
  H      -4.759679     -8.089685      9.160189
  N      -3.589648     -2.153007      4.230217
  N      -3.198125     -1.096013      4.953405
  H      -2.430153     -1.263316      5.611261
  H      -3.055025     -0.238879      4.417289
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.790396511000
  N      -2.390936     -4.020194      2.379241
  C      -2.468919     -5.167536      1.481583
  C      -2.896167     -6.394751      2.268299
  N      -4.087827     -6.085191      3.088022
  C      -5.339900     -6.039189      2.300798
  C      -6.370023     -5.189074      3.027109
  N      -5.763141     -3.938619      3.464918
  Mo     -3.796672     -3.938511      3.833020
  N      -3.300509     -4.999969      5.441185
  C      -3.211754     -6.453321      5.354125
  C      -4.184847     -6.944691      4.289222
  H      -3.488496     -6.935881      6.306927
  H      -2.181040     -6.790815      5.124701
  H      -5.207800     -6.852375      4.679230
  H      -4.012639     -8.006574      4.031863
  H      -7.223816     -5.018282      2.346598
  H      -6.781958     -5.767520      3.880753
  H      -5.099464     -5.569777      1.336702
  H      -5.725808     -7.058060      2.102647
  H      -1.491022     -5.390200      1.020460
  H      -3.169237     -4.994013      0.639240
  H      -2.089239     -6.668549      2.961929
  H      -3.087557     -7.259022      1.605305
  C      -0.467598     -3.015317      1.114536
  C      -1.833216     -2.800085      1.776977
  C      -2.841980     -2.119576      0.831088
  C      -2.508725     -0.650517      0.524767
  C      -3.694526      0.089274     -0.036682
  C      -4.791602      0.389380      0.786970
  C      -5.916262      1.036641      0.284230
  C      -5.992176      1.414406     -1.069208
  C      -7.185940      2.105650     -1.605470
  C      -7.067915      3.068867     -2.623706
  C      -8.194357      3.718245     -3.132184
  C      -9.467685      3.421479     -2.633314
  C      -9.600729      2.469194     -1.619516
  C      -8.473811      1.818738     -1.112907
  C      -4.894004      1.113287     -1.892133
  C      -3.769074      0.462929     -1.384039
  C      -7.601905     -2.395035      2.772372
  C      -6.711025     -2.906016      3.913136
  C      -7.557664     -3.372532      5.113425
  C      -6.706239     -3.701163      6.351481
  C      -7.354441     -4.660027      7.314553
  C      -7.688159     -5.961765      6.904894
  C      -8.283652     -6.867827      7.775457
  C      -8.568460     -6.517145      9.107827
  C      -9.211200     -7.481857     10.023857
  C      -9.005587     -8.867979      9.880702
  C      -9.620758     -9.778684     10.734983
  C     -10.454940     -9.325241     11.758120
  C     -10.661919     -7.952207     11.919940
  C     -10.048686     -7.043322     11.063919
  C      -8.216973     -5.221788      9.527151
  C      -7.625111     -4.315688      8.648114
  C      -1.307054     -4.530929      6.862513
  C      -2.826422     -4.396688      6.695802
  C      -3.629124     -4.853047      7.946499
  C      -3.031998     -5.944197      8.856913
  C      -3.975340     -6.228954      9.996739
  C      -4.099982     -5.325944     11.064530
  C      -5.040006     -5.525467     12.071147
  C      -5.893111     -6.643184     12.055221
  C      -6.925570     -6.830035     13.097049
  C      -7.285940     -8.112630     13.543767
  C      -8.271285     -8.283406     14.513721
  C      -8.921170     -7.175256     15.061620
  C      -8.574928     -5.892329     14.629014
  C      -7.588117     -5.722820     13.659071
  C      -5.749460     -7.560293     11.001334
  C      -4.813282     -7.351592      9.989952
  H       0.215548     -3.540462      1.798551
  H      -0.013997     -2.046580      0.859019
  H      -0.543712     -3.597006      0.182976
  H      -1.683717     -2.105675      2.618601
  H      -3.823234     -2.154575      1.330568
  H      -2.939247     -2.683864     -0.112187
  H      -1.657170     -0.577996     -0.169982
  H      -2.194073     -0.165571      1.467094
  H      -4.759080      0.109706      1.843969
  H      -6.740461      1.278178      0.957890
  H      -6.076531      3.328897     -3.001888
  H      -8.076419      4.467874     -3.917194
  H     -10.350065      3.929895     -3.030095
  H     -10.591031      2.224198     -1.226392
  H      -8.594642      1.057483     -0.339585
  H      -4.931627      1.370445     -2.952629
  H      -2.933041      0.234098     -2.049532
  H      -8.286502     -3.171680      2.396118
  H      -6.983777     -2.039452      1.933736
  H      -8.222502     -1.556318      3.124873
  H      -6.080191     -2.066747      4.244694
  H      -8.143672     -4.257856      4.815825
  H      -8.298185     -2.594569      5.363364
  H      -6.433629     -2.770924      6.873721
  H      -5.753466     -4.142738      6.004137
  H      -7.488187     -6.269328      5.873993
  H      -8.553676     -7.860300      7.407402
  H      -8.334904     -9.235336      9.102889
  H      -9.439317    -10.848986     10.606628
  H     -10.932867    -10.036282     12.430417
  H     -11.302359     -7.584502     12.722603
  H     -10.235685     -5.974804     11.191238
  H      -8.380810     -4.928344     10.565987
  H      -7.351529     -3.319998      9.007385
  H      -0.800499     -4.082843      5.997824
  H      -0.962793     -4.018394      7.772875
  H      -0.992141     -5.583007      6.934056
  H      -3.044743     -3.323853      6.583956
  H      -3.799915     -3.963803      8.579200
  H      -4.630513     -5.174553      7.617652
  H      -2.060265     -5.605618      9.253551
  H      -2.840226     -6.873027      8.296016
  H      -3.447849     -4.448634     11.105954
  H      -5.101252     -4.812268     12.896731
  H      -6.779786     -8.985855     13.130839
  H      -8.535530     -9.291024     14.840581
  H      -9.697706     -7.310677     15.815693
  H      -9.082841     -5.017500     15.041251
  H      -7.343614     -4.717841     13.309085
  H      -6.417665     -8.419857     10.945225
  H      -4.747024     -8.063225      9.164274
  N      -3.616502     -2.165586      4.225315
  N      -3.182171     -1.149499      4.991786
  H      -2.384265     -1.378736      5.613412
  H      -3.026135     -0.276520      4.486553
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.790633776080
  N      -2.374946     -4.021946      2.369276
  C      -2.455741     -5.168493      1.470931
  C      -2.877860     -6.397050      2.260384
  N      -4.065496     -6.088568      3.086125
  C      -5.320056     -6.039105      2.304002
  C      -6.346555     -5.187331      3.033772
  N      -5.738667     -3.936855      3.469416
  Mo     -3.771315     -3.942629      3.832482
  N      -3.273050     -5.005416      5.438379
  C      -3.187325     -6.457794      5.350976
  C      -4.159241     -6.949850      4.285521
  H      -3.466536     -6.936639      6.302177
  H      -2.159068     -6.797227      5.124782
  H      -5.181719     -6.860500      4.676729
  H      -3.985142     -8.010831      4.026116
  H      -7.201571     -5.016476      2.356965
  H      -6.755655     -5.765068      3.888658
  H      -5.081266     -5.569686      1.339749
  H      -5.709028     -7.056970      2.106731
  H      -1.478819     -5.389041      1.004006
  H      -3.161636     -4.994910      0.631408
  H      -2.066799     -6.670602      2.950007
  H      -3.072206     -7.260962      1.598055
  C      -0.466138     -3.009894      1.086068
  C      -1.824659     -2.799500      1.764252
  C      -2.844364     -2.116574      0.831265
  C      -2.520511     -0.643897      0.533498
  C      -3.712449      0.093342     -0.020401
  C      -4.811912      0.377714      0.806439
  C      -5.942021      1.019514      0.309195
  C      -6.020472      1.408747     -1.040765
  C      -7.221877      2.087748     -1.573296
  C      -7.116563      3.066064     -2.578154
  C      -8.249612      3.698624     -3.088140
  C      -9.517118      3.370175     -2.603082
  C      -9.638026      2.404815     -1.600169
  C      -8.504283      1.771032     -1.092239
  C      -4.919405      1.125452     -1.866184
  C      -3.789610      0.479109     -1.364188
  C      -7.577407     -2.393849      2.776987
  C      -6.683409     -2.900673      3.916503
  C      -7.527294     -3.358635      5.121927
  C      -6.673352     -3.693175      6.356976
  C      -7.325347     -4.649437      7.319952
  C      -7.657832     -5.951251      6.911576
  C      -8.262591     -6.853974      7.779382
  C      -8.557220     -6.500907      9.108410
  C      -9.219220     -7.458774     10.021322
  C      -9.034525     -8.845711      9.878809
  C      -9.680578     -9.749854     10.724607
  C     -10.524036     -9.289004     11.739156
  C     -10.708219     -7.915209     11.901171
  C     -10.064927     -7.012783     11.053176
  C      -8.204130     -5.206915      9.526379
  C      -7.603622     -4.303347      8.649743
  C      -1.283933     -4.541920      6.870014
  C      -2.803380     -4.405186      6.696280
  C      -3.612754     -4.863316      7.942081
  C      -3.027349     -5.960813      8.849453
  C      -3.975886     -6.241690      9.985837
  C      -4.104729     -5.333785     11.049003
  C      -5.051013     -5.525423     12.052314
  C      -5.905292     -6.642035     12.037747
  C      -6.941802     -6.823444     13.076964
  C      -7.308528     -8.103740     13.526639
  C      -8.297091     -8.269377     14.494796
  C      -8.944816     -7.157908     15.037191
  C      -8.592918     -5.877094     14.601084
  C      -7.602117     -5.713059     13.633436
  C      -5.757071     -7.564962     10.988655
  C      -4.815485     -7.362185      9.980370
  H       0.225196     -3.537684      1.759696
  H      -0.016481     -2.039327      0.830297
  H      -0.552333     -3.586969      0.153044
  H      -1.666923     -2.107296      2.605942
  H      -3.821851     -2.159684      1.337973
  H      -2.946287     -2.674379     -0.115586
  H      -1.670983     -0.562795     -0.163095
  H      -2.206181     -0.162697      1.478532
  H      -4.777495      0.088572      1.860816
  H      -6.769131      1.246554      0.984455
  H      -6.130379      3.349946     -2.945241
  H      -8.141878      4.459810     -3.863092
  H     -10.404685      3.865058     -3.001365
  H     -10.624740      2.137003     -1.215550
  H      -8.614657      0.999103     -0.328083
  H      -4.959058      1.391518     -2.924292
  H      -2.951779      0.262649     -2.031937
  H      -8.266963     -3.167829      2.411582
  H      -6.963989     -2.049656      1.933356
  H      -8.190775     -1.549734      3.125146
  H      -6.049565     -2.061950      4.241546
  H      -8.121819     -4.239380      4.828376
  H      -8.259834     -2.573949      5.373804
  H      -6.392274     -2.765414      6.879069
  H      -5.726724     -4.141769      6.004255
  H      -7.450916     -6.260255      5.883417
  H      -8.533446     -7.845238      7.411715
  H      -8.359347     -9.219932      9.107314
  H      -9.517646    -10.820832     10.595741
  H     -11.027728     -9.995144     12.404319
  H     -11.356270     -7.541485     12.696618
  H     -10.236899     -5.943375     11.179615
  H      -8.376340     -4.911186     10.562718
  H      -7.331546     -3.307533      9.008622
  H      -0.770315     -4.091904      6.008937
  H      -0.944180     -4.031443      7.784425
  H      -0.970761     -5.595058      6.939747
  H      -3.019856     -3.331173      6.588057
  H      -3.780448     -3.977072      8.576527
  H      -4.613720     -5.177979      7.610010
  H      -2.054832     -5.632048      9.248275
  H      -2.842809     -6.887706      8.286919
  H      -3.450937     -4.459524     11.089653
  H      -5.116228     -4.807504     12.874264
  H      -6.806404     -8.978410     13.116611
  H      -8.567153     -9.274916     14.823503
  H      -9.726147     -7.288749     15.788654
  H      -9.102978     -4.998614     15.007194
  H      -7.354213     -4.709291     13.279962
  H      -6.425712     -8.424367     10.934206
  H      -4.745458     -8.078087      9.158241
  N      -3.578646     -2.169324      4.229716
  N      -3.098834     -1.178261      5.000202
  H      -2.302443     -1.427089      5.606847
  H      -2.944682     -0.291292      4.513764
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.790873520110
  N      -2.366280     -4.022882      2.373309
  C      -2.447102     -5.170255      1.474760
  C      -2.876554     -6.396494      2.262321
  N      -4.063905     -6.081965      3.086519
  C      -5.315677     -6.020850      2.300575
  C      -6.338355     -5.158327      3.024932
  N      -5.722840     -3.913713      3.466458
  Mo     -3.760859     -3.941344      3.840790
  N      -3.271126     -5.010268      5.444961
  C      -3.190316     -6.463601      5.351128
  C      -4.164768     -6.945829      4.283122
  H      -3.472166     -6.947017      6.303020
  H      -2.159839     -6.806165      5.122206
  H      -5.187384     -6.851655      4.674821
  H      -3.996310     -8.006379      4.019276
  H      -7.185903     -4.979381      2.342167
  H      -6.759282     -5.730562      3.876315
  H      -5.068521     -5.554891      1.337043
  H      -5.713229     -7.034780      2.101967
  H      -1.468865     -5.395329      1.011952
  H      -3.148584     -4.994410      0.631578
  H      -2.067871     -6.674204      2.953280
  H      -3.073394     -7.259411      1.599054
  C      -0.465824     -3.011812      1.076432
  C      -1.818583     -2.800860      1.765351
  C      -2.842919     -2.116749      0.838251
  C      -2.525742     -0.641945      0.543871
  C      -3.721343      0.089689     -0.008288
  C      -4.822010      0.366033      0.819505
  C      -5.956437      1.000081      0.323136
  C      -6.037925      1.389629     -1.026214
  C      -7.244615      2.058915     -1.558190
  C      -7.146294      3.043219     -2.557971
  C      -8.284777      3.665587     -3.068351
  C      -9.550057      3.319444     -2.590156
  C      -9.663409      2.347206     -1.593354
  C      -8.524672      1.724817     -1.083492
  C      -4.935185      1.115481     -1.852306
  C      -3.801243      0.476423     -1.351465
  C      -7.551113     -2.359723      2.767124
  C      -6.660407     -2.868324      3.908934
  C      -7.509161     -3.314373      5.116556
  C      -6.658791     -3.662348      6.350081
  C      -7.317976     -4.619166      7.307841
  C      -7.656220     -5.917053      6.894188
  C      -8.266465     -6.820962      7.756666
  C      -8.561770     -6.473107      9.086403
  C      -9.223929     -7.433582      9.996161
  C      -9.035259     -8.820185      9.850104
  C      -9.671091     -9.727413     10.697544
  C     -10.509704     -9.270490     11.716751
  C     -10.701155     -7.897143     11.880418
  C     -10.067365     -6.991560     11.031035
  C      -8.204443     -5.183117      9.508452
  C      -7.597787     -4.278446      8.636870
  C      -1.283032     -4.566577      6.881653
  C      -2.800350     -4.417701      6.705392
  C      -3.615093     -4.871611      7.949246
  C      -3.043306     -5.976460      8.855102
  C      -3.995889     -6.250964      9.989734
  C      -4.127273     -5.338658     11.048115
  C      -5.071354     -5.529940     12.052918
  C      -5.921207     -6.649932     12.043727
  C      -6.952887     -6.835003     13.085622
  C      -7.307380     -8.116723     13.539415
  C      -8.292803     -8.287052     14.509738
  C      -8.947776     -7.179269     15.051060
  C      -8.605453     -5.897793     14.612162
  C      -7.620057     -5.728493     13.640948
  C      -5.772735     -7.574931     10.998389
  C      -4.832770     -7.373346      9.989156
  H       0.231868     -3.538971      1.743929
  H      -0.019572     -2.040994      0.815923
  H      -0.560254     -3.590182      0.145216
  H      -1.652943     -2.108103      2.604999
  H      -3.818862     -2.165731      1.346542
  H      -2.944830     -2.670961     -0.110430
  H      -1.677086     -0.555198     -0.152631
  H      -2.213769     -0.160965      1.489327
  H      -4.785474      0.076400      1.873573
  H      -6.785216      1.220424      0.998800
  H      -6.161129      3.338609     -2.921890
  H      -8.182720      4.431358     -3.839535
  H     -10.441237      3.804699     -2.990613
  H     -10.647185      2.064052     -1.216530
  H      -8.628439      0.947112     -0.324726
  H      -4.977018      1.382445     -2.909941
  H      -2.962404      0.265869     -2.019848
  H      -8.251265     -3.127888      2.409985
  H      -6.937617     -2.029366      1.918354
  H      -8.151908     -1.505480      3.111178
  H      -6.020009     -2.033372      4.231869
  H      -8.117730     -4.185193      4.823154
  H      -8.228197     -2.518408      5.370050
  H      -6.367574     -2.740945      6.876823
  H      -5.719031     -4.119426      5.992091
  H      -7.447812     -6.222184      5.866048
  H      -8.540367     -7.808964      7.384639
  H      -8.360413     -9.192148      9.076829
  H      -9.502190    -10.798141     10.567242
  H     -11.003464     -9.979122     12.383958
  H     -11.345630     -7.526524     12.679098
  H     -10.242989     -5.922686     11.160403
  H      -8.376899     -4.891758     10.544981
  H      -7.322286     -3.285901      9.000029
  H      -0.763101     -4.119999      6.021354
  H      -0.941544     -4.059285      7.797047
  H      -0.978918     -5.621355      6.951513
  H      -3.007671     -3.342523      6.600389
  H      -3.774747     -3.986512      8.584594
  H      -4.617689     -5.174728      7.615962
  H      -2.068842     -5.659855      9.255793
  H      -2.868304     -6.903083      8.290794
  H      -3.475593     -4.462568     11.084816
  H      -5.137498     -4.810597     12.871701
  H      -6.794863     -8.989559     13.132060
  H      -8.552246     -9.293494     14.842921
  H      -9.723637     -7.314120     15.806194
  H      -9.117222     -5.023960     15.020128
  H      -7.379435     -4.724635     13.285746
  H      -6.437954     -8.437960     10.949486
  H      -4.759101     -8.095298      9.170790
  N      -3.540642     -2.172552      4.244099
  N      -3.010651     -1.195097      4.992290
  H      -2.209183     -1.451307      5.581889
  H      -2.862414     -0.303877      4.509846
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.791061200715
  N      -2.355608     -4.023022      2.374494
  C      -2.432257     -5.173460      1.478825
  C      -2.864899     -6.398275      2.265678
  N      -4.052346     -6.081072      3.087985
  C      -5.302892     -6.014099      2.300593
  C      -6.323141     -5.144166      3.021506
  N      -5.703399     -3.901469      3.464264
  Mo     -3.746248     -3.942392      3.847249
  N      -3.256428     -5.013624      5.450948
  C      -3.181203     -6.466517      5.353199
  C      -4.157051     -6.943556      4.284229
  H      -3.465234     -6.950295      6.304562
  H      -2.152045     -6.812798      5.123433
  H      -5.178871     -6.844486      4.676090
  H      -3.993381     -8.004579      4.019939
  H      -7.167518     -4.962090      2.335718
  H      -6.749420     -5.711625      3.872750
  H      -5.051990     -5.551630      1.336498
  H      -5.706187     -7.025792      2.102869
  H      -1.452805     -5.399441      1.021190
  H      -3.129122     -4.999684      0.632514
  H      -2.057926     -6.676447      2.957782
  H      -3.061454     -7.261622      1.602550
  C      -0.467222     -3.008152      1.060885
  C      -1.814920     -2.800389      1.760567
  C      -2.847215     -2.120126      0.838830
  C      -2.542631     -0.642112      0.548482
  C      -3.743272      0.081854     -0.001387
  C      -4.845625      0.347141      0.827350
  C      -5.983542      0.977316      0.333743
  C      -6.066927      1.373194     -1.013673
  C      -7.275739      2.041711     -1.542423
  C      -7.177748      3.033432     -2.534557
  C      -8.317521      3.654667     -3.043508
  C      -9.583980      3.299824     -2.571499
  C      -9.696834      2.320081     -1.582412
  C      -8.556662      1.699015     -1.073603
  C      -4.962747      1.109166     -1.840923
  C      -3.825272      0.474378     -1.342827
  C      -7.527829     -2.344156      2.760742
  C      -6.637799     -2.851074      3.903816
  C      -7.488251     -3.289958      5.113531
  C      -6.638960     -3.647567      6.344711
  C      -7.303451     -4.602772      7.300487
  C      -7.639667     -5.901197      6.886082
  C      -8.255892     -6.803630      7.746025
  C      -8.559536     -6.453797      9.074532
  C      -9.227223     -7.412655      9.982695
  C      -9.042429     -8.799105      9.836546
  C      -9.682853     -9.705471     10.682518
  C     -10.522012     -9.247883     11.700591
  C     -10.709858     -7.874667     11.864139
  C     -10.071862     -6.969975     11.015906
  C      -8.204231     -5.163723      9.496668
  C      -7.591514     -4.260388      8.627349
  C      -1.271908     -4.586732      6.894829
  C      -2.786739     -4.427337      6.713655
  C      -3.608231     -4.877066      7.954847
  C      -3.045744     -5.984465      8.863636
  C      -4.005279     -6.254722      9.993886
  C      -4.141149     -5.340064     11.049522
  C      -5.088465     -5.530434     12.051470
  C      -5.936888     -6.652072     12.041806
  C      -6.969538     -6.838925     13.082233
  C      -7.318641     -8.121417     13.538020
  C      -8.304116     -8.294090     14.507957
  C      -8.963737     -7.188026     15.047223
  C      -8.625801     -5.906102     14.606826
  C      -7.641245     -5.734240     13.635499
  C      -5.785329     -7.578202     10.998437
  C      -4.842434     -7.377296      9.992035
  H       0.238914     -3.531363      1.723172
  H      -0.027584     -2.035746      0.794163
  H      -0.568016     -3.589364      0.131918
  H      -1.643974     -2.105290      2.597268
  H      -3.821041     -2.178868      1.348801
  H      -2.946892     -2.670650     -0.111615
  H      -1.695077     -0.545500     -0.147367
  H      -2.234876     -0.162394      1.494738
  H      -4.807113      0.053740      1.880326
  H      -6.813444      1.190355      1.010573
  H      -6.191349      3.334379     -2.894597
  H      -8.215628      4.425911     -3.809088
  H     -10.475992      3.783474     -2.971672
  H     -10.680920      2.029618     -1.211562
  H      -8.659653      0.915270     -0.321448
  H      -5.005649      1.382379     -2.896887
  H      -2.985099      0.272758     -2.011881
  H      -8.231965     -3.112013      2.408334
  H      -6.914611     -2.019582      1.908545
  H      -8.124278     -1.485422      3.102687
  H      -5.993783     -2.017331      4.223786
  H      -8.107199     -4.154004      4.820927
  H      -8.197627     -2.485991      5.369320
  H      -6.338664     -2.730447      6.873453
  H      -5.705372     -4.112952      5.982574
  H      -7.423812     -6.207931      5.859438
  H      -8.527641     -7.791962      7.373314
  H      -8.367165     -9.171887      9.064607
  H      -9.517144    -10.776002     10.551992
  H     -11.019204     -9.955890     12.366781
  H     -11.354790     -7.503452     12.661739
  H     -10.244675     -5.901289     11.145631
  H      -8.383923     -4.870426     10.532137
  H      -7.318633     -3.267254      8.991205
  H      -0.746047     -4.145858      6.034612
  H      -0.929627     -4.080254      7.810015
  H      -0.976007     -5.642630      6.968103
  H      -2.986193     -3.351494      6.610346
  H      -3.765369     -3.991498      8.589684
  H      -4.611152     -5.174286      7.617851
  H      -2.071639     -5.672507      9.269496
  H      -2.872385     -6.912197      8.299825
  H      -3.489922     -4.462930     11.086651
  H      -5.158160     -4.809547     12.868292
  H      -6.800227     -8.993223     13.133154
  H      -8.558704     -9.301076     14.843342
  H      -9.738164     -7.324692     15.803015
  H      -9.139486     -5.034347     15.014479
  H      -7.403744     -4.730119     13.279587
  H      -6.449410     -8.443435     10.949796
  H      -4.765575     -8.101083      9.175403
  N      -3.503201     -2.177407      4.257194
  N      -2.913392     -1.226439      4.993111
  H      -2.093808     -1.511110      5.544799
  H      -2.761085     -0.334393      4.517925
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.791245074594
  N      -2.349894     -4.025303      2.372282
  C      -2.422504     -5.177648      1.478293
  C      -2.853858     -6.402696      2.265431
  N      -4.040827     -6.086623      3.088376
  C      -5.291975     -6.018086      2.302002
  C      -6.310332     -5.142447      3.019327
  N      -5.687792     -3.899220      3.458890
  Mo     -3.735724     -3.948329      3.850653
  N      -3.243289     -5.017669      5.455264
  C      -3.166614     -6.470462      5.353935
  C      -4.143753     -6.947483      4.285421
  H      -3.449601     -6.956269      6.305412
  H      -2.136834     -6.815843      5.122317
  H      -5.165182     -6.848644      4.678646
  H      -3.980092     -8.008687      4.021569
  H      -7.153600     -4.961008      2.331799
  H      -6.738703     -5.704714      3.872735
  H      -5.039823     -5.560040      1.336010
  H      -5.699432     -7.028796      2.107748
  H      -1.441922     -5.402297      1.022530
  H      -3.117987     -5.006351      0.630360
  H      -2.046112     -6.679882      2.956962
  H      -3.049571     -7.266562      1.602551
  C      -0.472161     -3.006323      1.045911
  C      -1.815067     -2.801720      1.755605
  C      -2.854077     -2.121839      0.841012
  C      -2.557333     -0.641167      0.556298
  C      -3.761681      0.079765      0.010756
  C      -4.865724      0.334424      0.840585
  C      -6.006142      0.962611      0.350092
  C      -6.090122      1.367237     -0.994678
  C      -7.301287      2.033679     -1.520522
  C      -7.206003      3.036217     -2.502126
  C      -8.348038      3.654983     -3.009395
  C      -9.614062      3.286548     -2.546414
  C      -9.724093      2.296077     -1.567723
  C      -8.581603      1.677758     -1.060204
  C      -4.984255      1.113893     -1.822850
  C      -3.844500      0.480785     -1.328115
  C      -7.510023     -2.341667      2.750003
  C      -6.620092     -2.844756      3.894624
  C      -7.471518     -3.276577      5.106539
  C      -6.622851     -3.642661      6.335579
  C      -7.293208     -4.594311      7.290807
  C      -7.627092     -5.893894      6.878099
  C      -8.248846     -6.794026      7.736167
  C      -8.560586     -6.440830      9.061688
  C      -9.231459     -7.398024      9.968877
  C      -9.043624     -8.784755      9.826687
  C      -9.684596     -9.690033     10.672695
  C     -10.527927     -9.231115     11.686798
  C     -10.719707     -7.857618     11.845849
  C     -10.080955     -6.954099     10.997578
  C      -8.209238     -5.149027      9.481804
  C      -7.591129     -4.247736      8.614079
  C      -1.263755     -4.594607      6.906448
  C      -2.777678     -4.433526      6.719999
  C      -3.603719     -4.882831      7.958324
  C      -3.045729     -5.990510      8.869767
  C      -4.009694     -6.257733      9.996956
  C      -4.148385     -5.340487     11.049395
  C      -5.099116     -5.527798     12.048581
  C      -5.948593     -6.648427     12.038943
  C      -6.984417     -6.831910     13.077205
  C      -7.333423     -8.113228     13.537222
  C      -8.320872     -8.283018     14.506028
  C      -8.982114     -7.175234     15.040245
  C      -8.644163     -5.894628     14.595635
  C      -7.658004     -5.725567     13.625112
  C      -5.794467     -7.577414     10.998465
  C      -4.847845     -7.379981      9.994940
  H       0.240474     -3.528407      1.701804
  H      -0.037301     -2.032733      0.776693
  H      -0.578785     -3.587218      0.117609
  H      -1.638836     -2.106679      2.591203
  H      -3.825897     -2.187489      1.353886
  H      -2.954334     -2.668166     -0.111776
  H      -1.711106     -0.537542     -0.140123
  H      -2.250696     -0.163948      1.504102
  H      -4.826071      0.034879      1.891753
  H      -6.837749      1.167373      1.027385
  H      -6.220196      3.347307     -2.854903
  H      -8.248450      4.434811     -3.766574
  H     -10.507910      3.768035     -2.945619
  H     -10.707660      1.995083     -1.204202
  H      -8.682067      0.885829     -0.316286
  H      -5.027627      1.394195     -2.876951
  H      -3.003021      0.287263     -1.997926
  H      -8.217037     -3.109967      2.403574
  H      -6.897771     -2.023357      1.894468
  H      -8.103138     -1.479143      3.088462
  H      -5.973168     -2.011500      4.210683
  H      -8.099744     -4.134542      4.815137
  H      -8.172132     -2.465316      5.363976
  H      -6.313224     -2.729165      6.865038
  H      -5.695043     -4.116378      5.969609
  H      -7.403630     -6.203688      5.854320
  H      -8.517677     -7.783545      7.364510
  H      -8.364869     -9.158631      9.058370
  H      -9.515881    -10.760750     10.545474
  H     -11.025238     -9.938232     12.353302
  H     -11.368328     -7.485325     12.639968
  H     -10.256818     -5.885316     11.124120
  H      -8.395943     -4.852480     10.514875
  H      -7.321325     -3.253398      8.976872
  H      -0.734708     -4.158323      6.046088
  H      -0.923559     -4.084741      7.820323
  H      -0.969130     -5.650502      6.984958
  H      -2.975859     -3.357348      6.617776
  H      -3.762497     -3.996787      8.592408
  H      -4.605924     -5.179173      7.617806
  H      -2.072204     -5.680138      9.278707
  H      -2.872900     -6.919526      8.307387
  H      -3.496485     -4.463443     11.086264
  H      -5.171306     -4.804948     12.862967
  H      -6.812689     -8.986234     13.136680
  H      -8.574944     -9.289046     14.845280
  H      -9.757165     -7.309515     15.795917
  H      -9.158339     -5.022054     15.000047
  H      -7.420032     -4.722566     13.266250
  H      -6.459201     -8.442235     10.950342
  H      -4.768982     -8.105729      9.180370
  N      -3.472863     -2.185989      4.268442
  N      -2.817673     -1.270119      4.993442
  H      -1.980780     -1.588183      5.498826
  H      -2.663243     -0.371106      4.533133
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.791424857836
  N      -2.342284     -4.026257      2.371770
  C      -2.409130     -5.180814      1.480092
  C      -2.839870     -6.405926      2.267754
  N      -4.028202     -6.091289      3.088663
  C      -5.278200     -6.022117      2.300805
  C      -6.296527     -5.140932      3.011730
  N      -5.671513     -3.897667      3.450634
  Mo     -3.724796     -3.954037      3.854776
  N      -3.230866     -5.020534      5.461032
  C      -3.154812     -6.472997      5.356356
  C      -4.132002     -6.949362      4.287222
  H      -3.438556     -6.959948      6.306903
  H      -2.125552     -6.819211      5.124398
  H      -5.153435     -6.848910      4.679816
  H      -3.969465     -8.011436      4.025332
  H      -7.135933     -4.958937      2.319567
  H      -6.730176     -5.698407      3.865409
  H      -5.022932     -5.568836      1.333272
  H      -5.688937     -7.032166      2.109581
  H      -1.426602     -5.404061      1.027347
  H      -3.102347     -5.012821      0.629295
  H      -2.032479     -6.681448      2.960351
  H      -3.033207     -7.270695      1.605287
  C      -0.475158     -3.001853      1.033575
  C      -1.814385     -2.801586      1.751584
  C      -2.860313     -2.124212      0.842642
  C      -2.572778     -0.640813      0.562595
  C      -3.781220      0.076340      0.021386
  C      -4.886910      0.321019      0.852007
  C      -6.029729      0.947451      0.364268
  C      -6.114322      1.360095     -0.978111
  C      -7.327341      2.025616     -1.501170
  C      -7.233598      3.036514     -2.474459
  C      -8.377069      3.654273     -2.980042
  C      -9.643101      3.276254     -2.523898
  C      -9.751685      2.277451     -1.553455
  C      -8.607675      1.660376     -1.047274
  C      -5.006919      1.116415     -1.807035
  C      -3.864951      0.485067     -1.315166
  C      -7.490981     -2.339084      2.736368
  C      -6.602050     -2.839538      3.882610
  C      -7.455084     -3.265928      5.095505
  C      -6.607301     -3.640237      6.322562
  C      -7.283089     -4.587420      7.278342
  C      -7.616734     -5.887997      6.868405
  C      -8.244531     -6.784130      7.726426
  C      -8.562629     -6.425946      9.049579
  C      -9.236926     -7.379610      9.957782
  C      -9.049560     -8.767084      9.820040
  C      -9.692054     -9.669464     10.667729
  C     -10.536491     -9.206834     11.679326
  C     -10.728192     -7.832598     11.833694
  C     -10.088073     -6.932087     10.983569
  C      -8.212488     -5.132819      9.466573
  C      -7.588907     -4.235215      8.598644
  C      -1.256309     -4.600598      6.919695
  C      -2.769273     -4.437914      6.727691
  C      -3.600210     -4.886871      7.963105
  C      -3.047259     -5.995637      8.876257
  C      -4.015272     -6.260333     10.000784
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  C      -5.960447     -6.647348     12.037308
  C      -6.997427     -6.830826     13.074244
  C      -7.345641     -8.112248     13.534782
  C      -8.333103     -8.282357     14.503215
  C      -8.995514     -7.174600     15.036487
  C      -8.658914     -5.893974     14.590966
  C      -7.672528     -5.724635     13.620705
  C      -5.805679     -7.576537     10.997336
  C      -4.855934     -7.380979      9.996516
  H       0.244366     -3.519793      1.685297
  H      -0.046492     -2.026747      0.759900
  H      -0.585489     -3.584874      0.106991
  H      -1.634621     -2.105682      2.585739
  H      -3.830240     -2.197309      1.358052
  H      -2.960322     -2.667195     -0.112070
  H      -1.728500     -0.529738     -0.134891
  H      -2.266867     -0.166090      1.511594
  H      -4.845902      0.016093      1.901555
  H      -6.862924      1.145024      1.041757
  H      -6.247759      3.354586     -2.822076
  H      -8.278642      4.440608     -3.730743
  H     -10.538001      3.756674     -2.922225
  H     -10.735147      1.968923     -1.195639
  H      -8.706769      0.862084     -0.309920
  H      -5.050676      1.403367     -2.859381
  H      -3.022107      0.299307     -1.985385
  H      -8.201786     -3.107011      2.396108
  H      -6.879131     -2.027930      1.877693
  H      -8.079933     -1.472063      3.070971
  H      -5.952553     -2.007063      4.196147
  H      -8.091095     -4.118553      4.804376
  H      -8.148387     -2.448446      5.354087
  H      -6.288998     -2.729912      6.852510
  H      -5.684285     -4.121066      5.953252
  H      -7.387031     -6.202377      5.847031
  H      -8.512333     -7.774765      7.356718
  H      -8.369715     -9.143717      9.053931
  H      -9.523393    -10.740764     10.543901
  H     -11.034465     -9.911594     12.347637
  H     -11.377827     -7.457383     12.625653
  H     -10.263993     -5.862788     11.106656
  H      -8.404546     -4.831744     10.497580
  H      -7.320357     -3.239831      8.959322
  H      -0.723721     -4.168396      6.059138
  H      -0.918256     -4.087589      7.832744
  H      -0.962853     -5.656389      7.003289
  H      -2.966109     -3.361525      6.625491
  H      -3.760033     -4.001012      8.597287
  H      -4.601903     -5.181259      7.618943
  H      -2.074069     -5.687646      9.287776
  H      -2.875501     -6.925329      8.314596
  H      -3.502020     -4.466102     11.090183
  H      -5.182948     -4.804384     12.862344
  H      -6.824099     -8.984696     13.134774
  H      -8.586533     -9.288216     14.843235
  H      -9.770430     -7.308781     15.792330
  H      -9.174544     -5.021556     14.994632
  H      -7.435414     -4.721643     13.261193
  H      -6.471591     -8.440494     10.948184
  H      -4.776006     -8.107237      9.182388
  N      -3.440955     -2.194486      4.280435
  N      -2.726895     -1.313361      4.993626
  H      -1.871400     -1.661582      5.447612
  H      -2.575131     -0.405840      4.550162
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.791606069073
  N      -2.333125     -4.027626      2.371592
  C      -2.393020     -5.184806      1.483338
  C      -2.825684     -6.409403      2.271080
  N      -4.016579     -6.095370      3.087462
  C      -5.263957     -6.025282      2.295999
  C      -6.283042     -5.138239      2.998989
  N      -5.654384     -3.896112      3.439178
  Mo     -3.713121     -3.960165      3.858297
  N      -3.220877     -5.024382      5.466468
  C      -3.147299     -6.476781      5.358289
  C      -4.124470     -6.950476      4.287528
  H      -3.432806     -6.965455      6.307575
  H      -2.118714     -6.825128      5.126161
  H      -5.146306     -6.846191      4.677815
  H      -3.964683     -8.013810      4.028189
  H      -7.117078     -4.953545      2.300211
  H      -6.724625     -5.691235      3.851916
  H      -5.004055     -5.576851      1.327211
  H      -5.677919     -7.034590      2.107334
  H      -1.408089     -5.407599      1.036414
  H      -3.081374     -5.020349      0.628232
  H      -2.020508     -6.683689      2.966475
  H      -3.016019     -7.275101      1.609023
  C      -0.476068     -2.997997      1.023554
  C      -1.811955     -2.802045      1.748804
  C      -2.864332     -2.126687      0.845974
  C      -2.585613     -0.640411      0.572245
  C      -3.798610      0.073454      0.037060
  C      -4.905728      0.306703      0.869125
  C      -6.051944      0.930224      0.385145
  C      -6.138288      1.351562     -0.954492
  C      -7.354748      2.013686     -1.474026
  C      -7.265946      3.034161     -2.437910
  C      -8.412591      3.648814     -2.940611
  C      -9.677094      3.257930     -2.491040
  C      -9.780942      2.249579     -1.529800
  C      -8.633570      1.635674     -1.026470
  C      -5.029368      1.119517     -1.784762
  C      -3.884266      0.490722     -1.296752
  C      -7.468206     -2.334097      2.718150
  C      -6.582455     -2.833788      3.866715
  C      -7.439028     -3.254942      5.078799
  C      -6.593531     -3.638253      6.304351
  C      -7.275306     -4.580628      7.260214
  C      -7.610174     -5.881975      6.852747
  C      -8.242032     -6.774972      7.710826
  C      -8.562871     -6.412859      9.031691
  C      -9.239847     -7.363403      9.940791
  C      -9.054809     -8.751586      9.806042
  C      -9.699083     -9.651265     10.655102
  C     -10.542968     -9.185073     11.665414
  C     -10.732719     -7.810137     11.816619
  C     -10.090983     -6.912434     10.964916
  C      -8.212871     -5.118198      9.446027
  C      -7.585796     -4.223595      8.577798
  C      -1.251244     -4.609309      6.931970
  C      -2.762781     -4.443232      6.734754
  C      -3.598695     -4.891025      7.966968
  C      -3.048659     -6.000300      8.882889
  C      -4.019629     -6.263150     10.005403
  C      -4.160485     -5.344389     11.055623
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  C      -7.010684     -6.824370     13.072792
  C      -7.361960     -8.104553     13.535810
  C      -8.350306     -8.270759     14.504464
  C      -9.010093     -7.160297     15.035932
  C      -8.670881     -5.881075     14.587617
  C      -7.683937     -5.715603     13.616778
  C      -5.815934     -7.575087     10.997599
  C      -4.862997     -7.382169      9.999289
  H       0.249478     -3.511791      1.671359
  H      -0.053316     -2.021719      0.746186
  H      -0.589108     -3.582730      0.098633
  H      -1.629318     -2.105831      2.581953
  H      -3.832401     -2.207169      1.363922
  H      -2.964373     -2.665929     -0.110886
  H      -1.743789     -0.521693     -0.126847
  H      -2.279527     -0.168909      1.522816
  H      -4.862568     -0.004516      1.916709
  H      -6.886774      1.118931      1.063133
  H      -6.281918      3.362655     -2.779281
  H      -8.318116      4.443067     -3.683507
  H     -10.574763      3.736234     -2.886851
  H     -10.763445      1.931370     -1.176828
  H      -8.728755      0.830288     -0.296108
  H      -5.074457      1.413348     -2.835215
  H      -3.040213      0.313508     -1.967956
  H      -8.184944     -3.099740      2.384240
  H      -6.855215     -2.032514      1.856610
  H      -8.050728     -1.460789      3.047820
  H      -5.929996     -2.002909      4.179034
  H      -8.082258     -4.102173      4.786737
  H      -8.125465     -2.431496      5.337652
  H      -6.266798     -2.731325      6.835325
  H      -5.674791     -4.125653      5.932333
  H      -7.377551     -6.199871      5.833676
  H      -8.510353     -7.766536      7.343077
  H      -8.375861     -9.130675      9.040735
  H      -9.532360    -10.723107     10.533257
  H     -11.042024     -9.887595     12.335304
  H     -11.381986     -7.432114     12.607441
  H     -10.265555     -5.842572     11.085582
  H      -8.408073     -4.813007     10.475099
  H      -7.317713     -3.226945      8.936428
  H      -0.715612     -4.182273      6.071022
  H      -0.914139     -4.093028      7.843205
  H      -0.959857     -5.665389      7.021151
  H      -2.957162     -3.366303      6.631373
  H      -3.760616     -4.003818      8.600606
  H      -4.600052     -5.184878      7.618573
  H      -2.075416     -5.692621      9.296847
  H      -2.876476     -6.931883      8.322415
  H      -3.504820     -4.469712     11.094891
  H      -5.191277     -4.803750     12.862855
  H      -6.841302     -8.978934     13.138000
  H      -8.605834     -9.275526     14.847084
  H      -9.784795     -7.291162     15.792868
  H      -9.184369     -5.006870     14.990084
  H      -7.444394     -4.713663     13.255285
  H      -6.483663     -8.437374     10.947160
  H      -4.783208     -8.108005      9.185469
  N      -3.407799     -2.204541      4.294543
  N      -2.635830     -1.358892      4.991335
  H      -1.763468     -1.733855      5.389125
  H      -2.491935     -0.441406      4.566954
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.791778121866
  N      -2.321002     -4.026820      2.370410
  C      -2.374587     -5.186399      1.484602
  C      -2.807124     -6.411245      2.272805
  N      -4.001013     -6.099300      3.085247
  C      -5.245773     -6.029402      2.290149
  C      -6.265133     -5.136631      2.984725
  N      -5.632844     -3.895457      3.425881
  Mo     -3.697382     -3.966355      3.861297
  N      -3.208130     -5.027318      5.471804
  C      -3.135517     -6.479259      5.359623
  C      -4.112024     -6.951587      4.286942
  H      -3.422260     -6.969816      6.307067
  H      -2.107737     -6.828547      5.127608
  H      -5.134600     -6.844966      4.674713
  H      -3.953483     -8.016046      4.030363
  H      -7.093221     -4.949535      2.279647
  H      -6.714362     -5.684727      3.836337
  H      -4.981432     -5.586271      1.320283
  H      -5.662557     -7.038023      2.104070
  H      -1.387317     -5.407853      1.040757
  H      -3.060775     -5.025537      0.626346
  H      -2.003254     -6.683549      2.970643
  H      -2.993959     -7.277810      1.610808
  C      -0.475205     -2.989209      1.012124
  C      -1.808243     -2.799488      1.744520
  C      -2.868636     -2.128183      0.848029
  C      -2.600737     -0.638974      0.579581
  C      -3.818954      0.070171      0.050546
  C      -4.927315      0.290779      0.884314
  C      -6.077499      0.910606      0.404570
  C      -6.166383      1.340855     -0.932285
  C      -7.386357      2.000158     -1.447446
  C      -7.302043      3.029515     -2.402299
  C      -8.451508      3.641843     -2.901494
  C      -9.714591      3.239547     -2.457462
  C      -9.814145      2.222055     -1.505352
  C      -8.663849      1.610689     -1.005294
  C      -5.056104      1.121625     -1.764254
  C      -3.907196      0.496388     -1.280418
  C      -7.441919     -2.330072      2.699793
  C      -6.558827     -2.829543      3.850084
  C      -7.418087     -3.247056      5.061307
  C      -6.573907     -3.639230      6.284782
  C      -7.262121     -4.574450      7.242587
  C      -7.598501     -5.876935      6.840372
  C      -8.237607     -6.763299      7.700294
  C      -8.564499     -6.392923      9.017878
  C      -9.246584     -7.337084      9.929537
  C      -9.064176     -8.726715      9.802085
  C      -9.711339     -9.620537     10.654528
  C     -10.555744     -9.146739     11.661283
  C     -10.743229     -7.770313     11.805221
  C     -10.098671     -6.878590     10.949919
  C      -8.213075     -5.096864      9.427003
  C      -7.579301     -4.208901      8.556694
  C      -1.245820     -4.612082      6.947739
  C      -2.756626     -4.446990      6.743040
  C      -3.598559     -4.896853      7.970572
  C      -3.053699     -6.008075      8.886509
  C      -4.026932     -6.269022     10.007711
  C      -4.167942     -5.350152     11.057820
  C      -5.127248     -5.531577     12.049541
  C      -5.983930     -6.647087     12.034764
  C      -7.024882     -6.825572     13.069063
  C      -7.378013     -8.105312     13.531626
  C      -8.367353     -8.270445     14.499273
  C      -9.026555     -7.159151     15.030246
  C      -8.686004     -5.880459     14.582015
  C      -7.697882     -5.716126     13.612054
  C      -5.828880     -7.577135     10.995161
  C      -4.873355     -7.385947      9.999157
  H       0.257083     -3.497295      1.657022
  H      -0.059430     -2.010966      0.730400
  H      -0.589844     -3.576516      0.088775
  H      -1.623986     -2.102490      2.576761
  H      -3.834002     -2.216954      1.369483
  H      -2.969247     -2.664329     -0.110420
  H      -1.762105     -0.511690     -0.121515
  H      -2.294653     -0.170635      1.531255
  H      -4.881141     -0.026839      1.929954
  H      -6.913771      1.089897      1.083385
  H      -6.319135      3.366693     -2.739170
  H      -8.360422      4.443164     -3.637236
  H     -10.614448      3.715892     -2.850752
  H     -10.795492      1.894748     -1.157228
  H      -8.755394      0.798429     -0.282059
  H      -5.103029      1.423091     -2.812551
  H      -3.061874      0.329042     -1.952521
  H      -8.164282     -3.093300      2.372010
  H      -6.828125     -2.037439      1.835724
  H      -8.018429     -1.450977      3.024821
  H      -5.903776     -2.000202      4.161701
  H      -8.067073     -4.089700      4.768253
  H      -8.098777     -2.419008      5.320864
  H      -6.237484     -2.735406      6.815365
  H      -5.660028     -4.133490      5.909286
  H      -7.360456     -6.201752      5.824175
  H      -8.506595     -7.756225      7.336524
  H      -8.384489     -9.111266      9.039610
  H      -9.546190    -10.693626     10.538233
  H     -11.056526     -9.844454     12.334437
  H     -11.392855     -7.386333     12.593336
  H     -10.271471     -5.807484     11.064835
  H      -8.412587     -4.784797     10.453331
  H      -7.310386     -3.211167      8.910987
  H      -0.706060     -4.185530      6.088525
  H      -0.913118     -4.093890      7.860080
  H      -0.953299     -5.668018      7.039633
  H      -2.951151     -3.369934      6.638909
  H      -3.762179     -4.011255      8.605324
  H      -4.598628     -5.188676      7.617606
  H      -2.080330     -5.703306      9.301450
  H      -2.883441     -6.939467      8.326148
  H      -3.509959     -4.477214     11.098848
  H      -5.201217     -4.808324     12.862797
  H      -6.857947     -8.979859     13.134389
  H      -8.624528     -9.274644     14.841910
  H      -9.801951     -7.288867     15.786833
  H      -9.199614     -5.005674     14.983804
  H      -7.457329     -4.714608     13.250344
  H      -6.497820     -8.438369     10.943103
  H      -4.793201     -8.111969      9.185286
  N      -3.373606     -2.216088      4.314038
  N      -2.539812     -1.414705      4.996318
  H      -1.651113     -1.822725      5.323674
  H      -2.402832     -0.484191      4.598865
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.791943673572
  N      -2.306511     -4.026168      2.372442
  C      -2.351238     -5.189334      1.491927
  C      -2.788466     -6.412481      2.281169
  N      -3.988205     -6.099999      3.083667
  C      -5.226627     -6.030377      2.279380
  C      -6.249156     -5.130656      2.960051
  N      -5.612123     -3.893310      3.408593
  Mo     -3.682559     -3.970324      3.864881
  N      -3.200310     -5.028471      5.478799
  C      -3.133522     -6.480640      5.363533
  C      -4.109777     -6.947728      4.287905
  H      -3.423591     -6.973065      6.308984
  H      -2.107027     -6.834181      5.132123
  H      -5.133508     -6.831991      4.669951
  H      -3.957836     -8.014632      4.036176
  H      -7.065349     -4.936187      2.242357
  H      -6.714716     -5.674296      3.806323
  H      -4.953513     -5.593423      1.308872
  H      -5.645670     -7.038597      2.095340
  H      -1.360204     -5.411618      1.056760
  H      -3.030366     -5.032823      0.627129
  H      -1.989578     -6.682721      2.985405
  H      -2.970003     -7.280706      1.620114
  C      -0.470342     -2.982745      1.006138
  C      -1.801571     -2.798059      1.742948
  C      -2.867909     -2.131007      0.850615
  C      -2.608932     -0.639077      0.587132
  C      -3.832866      0.066257      0.066328
  C      -4.940886      0.276018      0.903275
  C      -6.096261      0.890237      0.428478
  C      -6.190350      1.326492     -0.906068
  C      -7.415978      1.979538     -1.416043
  C      -7.340749      3.015416     -2.364908
  C      -8.495543      3.623049     -2.858241
  C      -9.754961      3.209104     -2.414672
  C      -9.845751      2.184563     -1.468919
  C      -8.690116      1.578147     -0.974495
  C      -5.079976      1.119249     -1.740970
  C      -3.926225      0.498869     -1.262186
  C      -7.412275     -2.320499      2.674749
  C      -6.535273     -2.822993      3.827926
  C      -7.401040     -3.237577      5.035164
  C      -6.561522     -3.638240      6.258564
  C      -7.256659     -4.566819      7.217108
  C      -7.601255     -5.868279      6.818039
  C      -8.245550     -6.748640      7.680403
  C      -8.568931     -6.373206      8.996951
  C      -9.254064     -7.311561      9.912077
  C      -9.082163     -8.702666      9.785921
  C      -9.731727     -9.591017     10.642317
  C     -10.567535     -9.109966     11.652349
  C     -10.744497     -7.732078     11.795145
  C     -10.097942     -6.845889     10.935611
  C      -8.210056     -5.077542      9.402865
  C      -7.572301     -4.195323      8.530040
  C      -1.242729     -4.618922      6.960892
  C      -2.751817     -4.448887      6.751363
  C      -3.599262     -4.897120      7.975154
  C      -3.058118     -6.010740      8.892039
  C      -4.033529     -6.271280     10.011607
  C      -4.173336     -5.354717     11.063816
  C      -5.134545     -5.536297     12.053615
  C      -5.994955     -6.649088     12.035077
  C      -7.035796     -6.827736     13.069658
  C      -7.392307     -8.107980     13.528967
  C      -8.379627     -8.273171     14.498399
  C      -9.033924     -7.161243     15.034470
  C      -8.691121     -5.882105     14.588730
  C      -7.704518     -5.717911     13.617023
  C      -5.841915     -7.576351     10.992601
  C      -4.884010     -7.385486      9.998654
  H       0.267816     -3.482370      1.650427
  H      -0.062102     -2.003529      0.717886
  H      -0.584447     -3.575277      0.086285
  H      -1.616803     -2.099479      2.573649
  H      -3.831559     -2.226848      1.374386
  H      -2.968285     -2.664992     -0.109236
  H      -1.774559     -0.504843     -0.117775
  H      -2.300112     -0.173495      1.539519
  H      -4.889959     -0.046067      1.947190
  H      -6.933077      1.060519      1.108754
  H      -6.360852      3.361984     -2.700907
  H      -8.411431      4.429943     -3.588969
  H     -10.658993      3.681991     -2.803243
  H     -10.824315      1.847944     -1.121523
  H      -8.774674      0.760736     -0.255918
  H      -5.130750      1.425575     -2.787643
  H      -3.080844      0.339773     -1.936321
  H      -8.144814     -3.077380      2.354203
  H      -6.795748     -2.041803      1.807967
  H      -7.977654     -1.431766      2.993589
  H      -5.877726     -1.996339      4.141949
  H      -8.054180     -4.076086      4.738623
  H      -8.077802     -2.405613      5.293439
  H      -6.217605     -2.737374      6.790050
  H      -5.650318     -4.137761      5.882419
  H      -7.365295     -6.197726      5.802852
  H      -8.520786     -7.741210      7.319332
  H      -8.409642     -9.092376      9.020292
  H      -9.575139    -10.665377     10.526405
  H     -11.069718     -9.803243     12.329238
  H     -11.387161     -7.342451     12.585920
  H     -10.262770     -5.773389     11.049488
  H      -8.407167     -4.760866     10.428099
  H      -7.297740     -3.197878      8.881428
  H      -0.700071     -4.197000      6.101639
  H      -0.909954     -4.098333      7.871484
  H      -0.953133     -5.675419      7.057192
  H      -2.942003     -3.371244      6.644059
  H      -3.763728     -4.010482      8.610302
  H      -4.599443     -5.186920      7.617565
  H      -2.084018     -5.707423      9.308988
  H      -2.887946     -6.943201      8.331350
  H      -3.512323     -4.484035     11.108233
  H      -5.207167     -4.815031     12.868949
  H      -6.876606     -8.982427     13.127903
  H      -8.639617     -9.277462     14.838907
  H      -9.807932     -7.290564     15.792894
  H      -9.202415     -5.006575     14.993686
  H      -7.462281     -4.715931     13.257038
  H      -6.513503     -8.434687     10.936904
  H      -4.805542     -8.108544      9.182833
  N      -3.337975     -2.225661      4.333200
  N      -2.454854     -1.459279      4.997091
  H      -1.549400     -1.884694      5.246914
  H      -2.336383     -0.515016      4.627556
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792123944554
  N      -2.284766     -4.020991      2.375079
  C      -2.323774     -5.187499      1.499576
  C      -2.771056     -6.407469      2.288511
  N      -3.977992     -6.090335      3.077941
  C      -5.206890     -6.016458      2.260700
  C      -6.231809     -5.110091      2.929303
  N      -5.587169     -3.882542      3.394717
  Mo     -3.660672     -3.967465      3.867852
  N      -3.195333     -5.029711      5.482882
  C      -3.144239     -6.481363      5.363639
  C      -4.119287     -6.935319      4.282261
  H      -3.442088     -6.973219      6.304774
  H      -2.122952     -6.845437      5.134696
  H      -5.144067     -6.803128      4.655334
  H      -3.980512     -8.004823      4.033877
  H      -7.031933     -4.899325      2.197445
  H      -6.719409     -5.652242      3.764662
  H      -4.922176     -5.582736      1.292076
  H      -5.628258     -7.022967      2.073762
  H      -1.329478     -5.414271      1.073697
  H      -2.994862     -5.032576      0.628159
  H      -1.980151     -6.678290      3.001364
  H      -2.948212     -7.276322      1.627377
  C      -0.456717     -2.972062      1.003569
  C      -1.788310     -2.792212      1.740324
  C      -2.859454     -2.133319      0.848177
  C      -2.609207     -0.639352      0.584518
  C      -3.839611      0.060078      0.072409
  C      -4.943969      0.262572      0.916015
  C      -6.106849      0.867863      0.448385
  C      -6.211785      1.303567     -0.885624
  C      -7.445586      1.946854     -1.387951
  C      -7.384470      2.985402     -2.334664
  C      -8.546551      3.585662     -2.819060
  C      -9.799837      3.161877     -2.367711
  C      -9.877286      2.134285     -1.423851
  C      -8.713910      1.534800     -0.939303
  C      -5.104243      1.105605     -1.727098
  C      -3.943222      0.493181     -1.255283
  C      -7.373135     -2.293966      2.657851
  C      -6.505952     -2.808384      3.812968
  C      -7.381577     -3.225497      5.011685
  C      -6.549229     -3.634425      6.236359
  C      -7.251582     -4.557257      7.193953
  C      -7.607289     -5.856358      6.795806
  C      -8.254674     -6.731988      7.660608
  C      -8.570900     -6.352930      8.977622
  C      -9.258996     -7.285496      9.895741
  C      -9.095681     -8.678483      9.771549
  C      -9.746444     -9.560349     10.632708
  C     -10.575010     -9.070503     11.645714
  C     -10.743498     -7.690791     11.786755
  C     -10.095656     -6.811133     10.922476
  C      -8.201746     -5.058525      9.382993
  C      -7.560515     -4.181981      8.507886
  C      -1.241622     -4.634955      6.974451
  C      -2.748888     -4.455163      6.759006
  C      -3.605024     -4.902297      7.977195
  C      -3.072963     -6.022762      8.890542
  C      -4.047118     -6.282009     10.011211
  C      -4.184076     -5.367181     11.064951
  C      -5.144481     -5.548242     12.055180
  C      -6.006995     -6.659020     12.036634
  C      -7.046320     -6.835566     13.073372
  C      -7.407616     -8.115043     13.530843
  C      -8.394573     -8.277521     14.501884
  C      -9.043116     -7.163751     15.042054
  C      -8.695751     -5.885477     14.598021
  C      -7.709978     -5.724001     13.624346
  C      -5.856027     -7.585626     10.992596
  C      -4.899097     -7.394893      9.997989
  H       0.286123     -3.459424      1.651916
  H      -0.056640     -1.992132      0.706002
  H      -0.566628     -3.573590      0.088956
  H      -1.607092     -2.089716      2.568368
  H      -3.821223     -2.234580      1.374062
  H      -2.959150     -2.668822     -0.110721
  H      -1.780640     -0.500075     -0.125781
  H      -2.296303     -0.173943      1.535317
  H      -4.884148     -0.058822      1.959716
  H      -6.941511      1.031554      1.133332
  H      -6.410741      3.341783     -2.673475
  H      -8.473424      4.395857     -3.546997
  H     -10.710340      3.630582     -2.747293
  H     -10.852223      1.790884     -1.068745
  H      -8.787978      0.715632     -0.221300
  H      -5.163140      1.412164     -2.773412
  H      -3.100105      0.339948     -1.934089
  H      -8.121198     -3.037667      2.342456
  H      -6.751836     -2.032051      1.789507
  H      -7.920631     -1.392640      2.971913
  H      -5.845903     -1.987141      4.135906
  H      -8.033781     -4.061995      4.707680
  H      -8.059096     -2.393832      5.268307
  H      -6.200872     -2.736238      6.769938
  H      -5.638503     -4.136058      5.861579
  H      -7.378752     -6.187835      5.779997
  H      -8.539120     -7.722793      7.300774
  H      -8.428613     -9.074353      9.003123
  H      -9.596243    -10.636396     10.518202
  H     -11.077534     -9.758433     12.326940
  H     -11.379830     -7.294436     12.580370
  H     -10.253656     -5.736834     11.034581
  H      -8.393843     -4.738287     10.408746
  H      -7.277406     -3.185748      8.857732
  H      -0.693131     -4.212837      6.118424
  H      -0.908966     -4.118056      7.887946
  H      -0.957603     -5.693714      7.068276
  H      -2.929745     -3.376259      6.650001
  H      -3.765809     -4.017503      8.615282
  H      -4.605429     -5.184280      7.614815
  H      -2.096659     -5.726957      9.306175
  H      -2.908664     -6.953810      8.327554
  H      -3.521815     -4.497775     11.110121
  H      -5.214156     -4.828063     12.871832
  H      -6.895945     -8.991078     13.127803
  H      -8.658618     -9.281081     14.841242
  H      -9.816179     -7.290914     15.802385
  H      -9.202457     -5.008541     15.005839
  H      -7.464488     -4.722633     13.265243
  H      -6.527668     -8.443500     10.935828
  H      -4.821516     -8.118132      9.181699
  N      -3.303261     -2.230986      4.358049
  N      -2.389948     -1.487513      5.013629
  H      -1.468386     -1.918698      5.195983
  H      -2.299031     -0.526891      4.676909
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792275047604
  N      -2.263770     -4.015331      2.374333
  C      -2.295892     -5.186135      1.505223
  C      -2.745403     -6.404103      2.298598
  N      -3.960003     -6.086686      3.076861
  C      -5.181387     -6.019275      2.248043
  C      -6.211212     -5.109896      2.902044
  N      -5.564332     -3.888868      3.382596
  Mo     -3.638105     -3.964515      3.866393
  N      -3.183042     -5.024188      5.485845
  C      -3.134794     -6.477910      5.366274
  C      -4.113009     -6.928275      4.284777
  H      -3.430292     -6.973436      6.307386
  H      -2.112715     -6.842343      5.134493
  H      -5.139261     -6.783845      4.652566
  H      -3.982683     -8.000750      4.042382
  H      -6.994551     -4.886432      2.156696
  H      -6.719467     -5.651395      3.725126
  H      -4.889054     -5.590405      1.279977
  H      -5.599547     -7.027507      2.062588
  H      -1.298235     -5.413499      1.085232
  H      -2.963688     -5.035617      0.629683
  H      -1.959323     -6.670009      3.019171
  H      -2.915432     -7.275685      1.639557
  C      -0.442657     -2.959232      1.000536
  C      -1.776684     -2.785007      1.734564
  C      -2.851909     -2.135205      0.840787
  C      -2.604485     -0.640966      0.571173
  C      -3.840389      0.055903      0.068608
  C      -4.937807      0.254647      0.921450
  C      -6.107716      0.853706      0.464152
  C      -6.226533      1.288609     -0.868750
  C      -7.469381      1.924609     -1.358719
  C      -7.424860      2.963749     -2.305983
  C      -8.596523      3.560208     -2.773877
  C      -9.841726      3.130378     -2.306979
  C      -9.902059      2.099714     -1.365244
  C      -8.730053      1.505260     -0.895798
  C      -5.125047      1.096667     -1.719632
  C      -3.957059      0.488923     -1.258035
  C      -7.344431     -2.293486      2.643197
  C      -6.483814     -2.815061      3.799609
  C      -7.366489     -3.236805      4.990368
  C      -6.540918     -3.644638      6.219655
  C      -7.250483     -4.558912      7.179338
  C      -7.623183     -5.853656      6.784559
  C      -8.278478     -6.719242      7.654175
  C      -8.584684     -6.334174      8.971454
  C      -9.280822     -7.257042      9.893776
  C      -9.143360     -8.651747      9.767229
  C      -9.804449     -9.523947     10.631261
  C     -10.616086     -9.022328     11.650348
  C     -10.757832     -7.640769     11.794758
  C     -10.100599     -6.770519     10.927230
  C      -8.193862     -5.046045      9.374253
  C      -7.545940     -4.179333      8.494773
  C      -1.233089     -4.637167      6.983912
  C      -2.738849     -4.449464      6.763321
  C      -3.601443     -4.894295      7.976745
  C      -3.073947     -6.018015      8.890289
  C      -4.051337     -6.279260     10.007912
  C      -4.188802     -5.369443     11.067177
  C      -5.151261     -5.554407     12.055027
  C      -6.015777     -6.663912     12.029364
  C      -7.054806     -6.844979     13.065449
  C      -7.422655     -8.126449     13.510884
  C      -8.406406     -8.293125     14.483402
  C      -9.046434     -7.181548     15.036566
  C      -8.693849     -5.900987     14.603725
  C      -7.710441     -5.735636     13.629121
  C      -5.865142     -7.584104     10.979714
  C      -4.905918     -7.389714      9.987418
  H       0.303211     -3.434306      1.654264
  H      -0.049942     -1.978845      0.694934
  H      -0.546132     -3.569113      0.090719
  H      -1.602129     -2.078292      2.560795
  H      -3.812313     -2.236824      1.370678
  H      -2.953629     -2.676201     -0.115711
  H      -1.782108     -0.502832     -0.147164
  H      -2.283633     -0.172648      1.518671
  H      -4.867362     -0.066441      1.964336
  H      -6.937536      1.012039      1.155751
  H      -6.455452      3.323585     -2.659608
  H      -8.536052      4.371140     -3.502682
  H     -10.758549      3.595052     -2.674879
  H     -10.869144      1.748935     -1.001906
  H      -8.790567      0.683853     -0.179135
  H      -5.194348      1.403385     -2.765132
  H      -3.118713      0.339300     -1.943316
  H      -8.105076     -3.026000      2.333139
  H      -6.719727     -2.046600      1.773885
  H      -7.877498     -1.381846      2.952096
  H      -5.825536     -1.995904      4.130260
  H      -8.011538     -4.076214      4.680880
  H      -8.050754     -2.409930      5.242226
  H      -6.191383     -2.745268      6.751118
  H      -5.628295     -4.147495      5.851372
  H      -7.402292     -6.190235      5.767122
  H      -8.576508     -7.707193      7.297223
  H      -8.490111     -9.056679      8.993049
  H      -9.675452    -10.601710     10.514070
  H     -11.126950     -9.702726     12.333744
  H     -11.380404     -7.235312     12.593678
  H     -10.238181     -5.694120     11.041186
  H      -8.373660     -4.724207     10.400049
  H      -7.245251     -3.188168      8.841250
  H      -0.680044     -4.213698      6.131732
  H      -0.900895     -4.124155      7.899841
  H      -0.953924     -5.697948      7.074361
  H      -2.912228     -3.369422      6.650549
  H      -3.761901     -4.008708      8.614816
  H      -4.601174     -5.173839      7.609660
  H      -2.097434     -5.722917      9.309819
  H      -2.906754     -6.949037      8.325668
  H      -3.525279     -4.501201     11.118952
  H      -5.219460     -4.838666     12.876530
  H      -6.918616     -9.001030     13.098411
  H      -8.675558     -9.298319     14.813328
  H      -9.818178     -7.312110     15.797366
  H      -9.196409     -5.024597     15.019797
  H      -7.461781     -4.732191     13.277958
  H      -6.538195     -8.439649     10.915992
  H      -4.829518     -8.106964      9.167392
  N      -3.289890     -2.230181      4.373832
  N      -2.349390     -1.500722      5.017242
  H      -1.416880     -1.929597      5.117041
  H      -2.292875     -0.528882      4.706781
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792390757076
  N      -2.258483     -4.010796      2.374937
  C      -2.290178     -5.181663      1.506114
  C      -2.744269     -6.398371      2.297700
  N      -3.960871     -6.077526      3.071565
  C      -5.177794     -6.005847      2.237251
  C      -6.208859     -5.096394      2.892155
  N      -5.561860     -3.882275      3.385939
  Mo     -3.634390     -3.957414      3.864034
  N      -3.188564     -5.024154      5.481393
  C      -3.147243     -6.477233      5.360624
  C      -4.123148     -6.920717      4.276389
  H      -3.446772     -6.970533      6.299968
  H      -2.127409     -6.845883      5.131351
  H      -5.148815     -6.768061      4.640780
  H      -3.999943     -7.993056      4.031901
  H      -6.986984     -4.862368      2.143765
  H      -6.725479     -5.641720      3.708357
  H      -4.881613     -5.573954      1.271482
  H      -5.594690     -7.013298      2.046681
  H      -1.292347     -5.411747      1.090039
  H      -2.954216     -5.028946      0.629326
  H      -1.961777     -6.665589      3.021095
  H      -2.912690     -7.269505      1.637590
  C      -0.434033     -2.953481      1.007674
  C      -1.770880     -2.779819      1.736489
  C      -2.843394     -2.131962      0.837669
  C      -2.591904     -0.639934      0.558597
  C      -3.828623      0.056991      0.057315
  C      -4.919653      0.266099      0.915759
  C      -6.091214      0.862413      0.460937
  C      -6.218527      1.283821     -0.874917
  C      -7.464355      1.914532     -1.361799
  C      -7.427263      2.945455     -2.317803
  C      -8.601707      3.537545     -2.781102
  C      -9.842506      3.112275     -2.299548
  C      -9.895976      2.090139     -1.348228
  C      -8.720850      1.499227     -0.884600
  C      -5.123109      1.082849     -1.731014
  C      -3.953318      0.478054     -1.272021
  C      -7.339243     -2.280639      2.651398
  C      -6.481945     -2.810771      3.807274
  C      -7.368646     -3.240125      4.993031
  C      -6.547115     -3.643601      6.226036
  C      -7.256688     -4.561035      7.182926
  C      -7.636368     -5.852307      6.783392
  C      -8.289794     -6.720288      7.651593
  C      -8.588258     -6.340850      8.971915
  C      -9.284948     -7.264844      9.892886
  C      -9.150488     -8.659576      9.762012
  C      -9.811799     -9.532017     10.625486
  C     -10.620866     -9.030884     11.647886
  C     -10.759352     -7.649459     11.796553
  C     -10.101529     -6.778830     10.930047
  C      -8.192261     -5.055417      9.379635
  C      -7.544799     -4.186778      8.501985
  C      -1.236489     -4.648814      6.979533
  C      -2.741733     -4.453975      6.760047
  C      -3.605944     -4.896763      7.973160
  C      -3.083798     -6.023832      8.884118
  C      -4.059494     -6.281749     10.003245
  C      -4.194593     -5.369736     11.061006
  C      -5.152898     -5.553339     12.052925
  C      -6.015242     -6.664127     12.032875
  C      -7.049880     -6.843988     13.073063
  C      -7.417898     -8.125044     13.519107
  C      -8.398790     -8.290567     14.494709
  C      -9.035957     -7.178261     15.050169
  C      -8.682269     -5.898043     14.617199
  C      -7.701733     -5.733932     13.639683
  C      -5.867216     -7.586106     10.984809
  C      -4.911995     -7.392901      9.988518
  H       0.309932     -3.426614      1.664868
  H      -0.041491     -1.973519      0.701376
  H      -0.533973     -3.565209      0.099041
  H      -1.600888     -2.072154      2.562861
  H      -3.804734     -2.228677      1.366974
  H      -2.945440     -2.678006     -0.115877
  H      -1.771886     -0.508885     -0.164389
  H      -2.265469     -0.166372      1.502165
  H      -4.843607     -0.045336      1.960884
  H      -6.915849      1.028156      1.156744
  H      -6.462131      3.303190     -2.680928
  H      -8.547059      4.342652     -3.516258
  H     -10.761994      3.575029     -2.662013
  H     -10.860822      1.744207     -0.970913
  H      -8.776052      0.684570     -0.159985
  H      -5.198800      1.379257     -2.778697
  H      -3.120041      0.320604     -1.961571
  H      -8.103853     -3.007803      2.336451
  H      -6.712140     -2.032604      1.783112
  H      -7.867384     -1.367292      2.964857
  H      -5.825434     -1.993558      4.146378
  H      -8.006444     -4.083129      4.678672
  H      -8.060179     -2.419038      5.243809
  H      -6.202693     -2.743027      6.758192
  H      -5.631675     -4.143544      5.862010
  H      -7.424792     -6.182700      5.763465
  H      -8.594412     -7.704199      7.290978
  H      -8.498856     -9.064905      8.985678
  H      -9.684896    -10.609841     10.505351
  H     -11.132094     -9.711644     12.330413
  H     -11.379612     -7.244591     12.598014
  H     -10.236346     -5.702497     11.047501
  H      -8.368446     -4.737079     10.408550
  H      -7.239789     -3.197449      8.852519
  H      -0.681639     -4.222666      6.130227
  H      -0.902554     -4.142318      7.898111
  H      -0.962247     -5.710824      7.063760
  H      -2.908558     -3.373218      6.649473
  H      -3.762270     -4.012031      8.612351
  H      -4.606448     -5.171757      7.606449
  H      -2.105983     -5.735130      9.301707
  H      -2.922457     -6.953716      8.318379
  H      -3.532494     -4.501076     11.108818
  H      -5.218822     -4.835559     12.873447
  H      -6.917014     -9.000472     13.104397
  H      -8.668274     -9.295511     14.824592
  H      -9.805990     -7.308188     15.812820
  H      -9.181819     -5.021048     15.035231
  H      -7.452564     -4.730840     13.288331
  H      -6.539129     -8.442496     10.925342
  H      -4.836540     -8.113001      9.170288
  N      -3.292325     -2.223744      4.375819
  N      -2.370295     -1.476779      5.024853
  H      -1.432649     -1.889954      5.129759
  H      -2.329917     -0.502226      4.717676
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792471065716
  N      -2.256877     -4.009868      2.374295
  C      -2.289358     -5.181784      1.504977
  C      -2.744079     -6.397184      2.297229
  N      -3.961637     -6.074315      3.070770
  C      -5.178699     -6.000568      2.234784
  C      -6.207423     -5.088797      2.890744
  N      -5.558576     -3.877621      3.386899
  Mo     -3.631110     -3.953401      3.861140
  N      -3.192234     -5.022524      5.480185
  C      -3.150827     -6.475378      5.360702
  C      -4.125883     -6.918116      4.274751
  H      -3.452841     -6.966382      6.301034
  H      -2.130230     -6.844339      5.135086
  H      -5.151276     -6.762862      4.639119
  H      -4.005212     -7.989843      4.028654
  H      -6.985757     -4.852337      2.142979
  H      -6.726232     -5.632548      3.706498
  H      -4.881803     -5.569444      1.268491
  H      -5.596977     -7.007029      2.043789
  H      -1.291513     -5.412314      1.088406
  H      -2.954558     -5.028594      0.628934
  H      -1.961834     -6.662986      3.021818
  H      -2.911588     -7.269073      1.637078
  C      -0.429409     -2.953753      1.010435
  C      -1.767773     -2.778955      1.735712
  C      -2.838257     -2.133993      0.832566
  C      -2.584787     -0.644792      0.542906
  C      -3.822333      0.051027      0.041481
  C      -4.906714      0.269798      0.906370
  C      -6.079455      0.867493      0.455694
  C      -6.215226      1.279246     -0.882462
  C      -7.463301      1.910258     -1.364047
  C      -7.431034      2.936008     -2.325089
  C      -8.607703      3.527429     -2.783027
  C      -9.845839      3.106827     -2.290506
  C      -9.894403      2.089907     -1.333919
  C      -8.716990      1.499243     -0.876144
  C      -5.126692      1.067826     -1.745197
  C      -3.955293      0.462325     -1.290425
  C      -7.333617     -2.272364      2.652966
  C      -6.477310     -2.805012      3.809079
  C      -7.364565     -3.232734      4.994984
  C      -6.546398     -3.632940      6.231035
  C      -7.258428     -4.549883      7.187169
  C      -7.639095     -5.840334      6.784827
  C      -8.289172     -6.711745      7.651767
  C      -8.584379     -6.336299      8.973809
  C      -9.279925     -7.263189      9.892892
  C      -9.146114     -8.657298      9.757533
  C      -9.808338     -9.531987     10.618272
  C     -10.617520     -9.034062     11.642274
  C     -10.755491     -7.653256     11.795295
  C     -10.096657     -6.780334     10.931716
  C      -8.187021     -5.052020      9.384306
  C      -7.541339     -4.180407      8.508166
  C      -1.241178     -4.646956      6.981840
  C      -2.747387     -4.453692      6.760635
  C      -3.612236     -4.898265      7.973004
  C      -3.092200     -6.026436      8.882201
  C      -4.067659     -6.284876     10.001189
  C      -4.203790     -5.372180     11.057470
  C      -5.159322     -5.557094     12.051975
  C      -6.017030     -6.671413     12.036183
  C      -7.050977     -6.851467     13.077640
  C      -7.418398     -8.132443     13.524441
  C      -8.400996     -8.297485     14.499580
  C      -9.038576     -7.185375     15.054625
  C      -8.683860     -5.905317     14.621973
  C      -7.703170     -5.741344     13.644438
  C      -5.866133     -7.596137     10.990486
  C      -4.914396     -7.400305      9.991304
  H       0.311989     -3.428831      1.669502
  H      -0.034449     -1.974011      0.705440
  H      -0.528636     -3.565249      0.101228
  H      -1.601374     -2.069993      2.561814
  H      -3.799477     -2.225809      1.361966
  H      -2.941135     -2.685418     -0.117012
  H      -1.766180     -0.519372     -0.181951
  H      -2.256247     -0.166152      1.482338
  H      -4.824610     -0.033686      1.953781
  H      -6.898155      1.042098      1.157027
  H      -6.468015      3.290064     -2.696492
  H      -8.556931      4.328650     -3.522244
  H     -10.767184      3.569404     -2.648250
  H     -10.857242      1.747880     -0.947654
  H      -8.767993      0.688310     -0.147546
  H      -5.209175      1.357190     -2.794586
  H      -3.127505      0.297507     -1.985102
  H      -8.102403     -2.993577      2.339193
  H      -6.707218     -2.029692      1.784426
  H      -7.854898     -1.356226      2.965166
  H      -5.819316     -1.989220      4.148390
  H      -8.000409     -4.075991      4.681481
  H      -8.056947     -2.413395      5.243779
  H      -6.200949     -2.731993      6.760484
  H      -5.632787     -4.137203      5.869355
  H      -7.428783     -6.168063      5.763127
  H      -8.592616     -7.696149      7.288658
  H      -8.494471     -9.061002      8.980524
  H      -9.681957    -10.609374     10.494981
  H     -11.129655     -9.716791     12.322311
  H     -11.376035     -7.251041     12.597725
  H     -10.231059     -5.704615     11.052698
  H      -8.358511     -4.738801     10.414403
  H      -7.233111     -3.193175      8.861244
  H      -0.683761     -4.211756      6.137845
  H      -0.911678     -4.147442      7.906831
  H      -0.965214     -5.709196      7.057228
  H      -2.914890     -3.372639      6.653927
  H      -3.767650     -4.015422      8.612874
  H      -4.612078     -5.172146      7.606997
  H      -2.114577     -5.740592      9.300000
  H      -2.932200     -6.954711      8.315293
  H      -3.545613     -4.500671     11.101937
  H      -5.225854     -4.838288     12.871193
  H      -6.915530     -9.008914     13.110735
  H      -8.669676     -9.302656     14.829591
  H      -9.808843     -7.315518     15.816836
  H      -9.181615     -5.028759     15.040543
  H      -7.453643     -4.738288     13.293254
  H      -6.533863     -8.457420     10.934515
  H      -4.836627     -8.123039      9.174869
  N      -3.298453     -2.219526      4.379817
  N      -2.385716     -1.468215      5.034791
  H      -1.443599     -1.872726      5.134239
  H      -2.356137     -0.488290      4.742825
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792527826581
  N      -2.249200     -4.008076      2.374441
  C      -2.274067     -5.181703      1.506763
  C      -2.728095     -6.397379      2.299195
  N      -3.950151     -6.076594      3.066158
  C      -5.162270     -6.001420      2.224350
  C      -6.192376     -5.087486      2.873682
  N      -5.546567     -3.878393      3.377585
  Mo     -3.623650     -3.954614      3.856561
  N      -3.192303     -5.024564      5.479060
  C      -3.148511     -6.477808      5.358703
  C      -4.118990     -6.920481      4.268438
  H      -3.455647     -6.968878      6.297899
  H      -2.125771     -6.846177      5.138772
  H      -5.144864     -6.763185      4.629971
  H      -3.999717     -7.992288      4.021980
  H      -6.963499     -4.848667      2.122075
  H      -6.719062     -5.630603      3.683396
  H      -4.859623     -5.571350      1.260082
  H      -5.580566     -7.007622      2.031514
  H      -1.274076     -5.408751      1.094185
  H      -2.936818     -5.031122      0.628899
  H      -1.948674     -6.658200      3.027978
  H      -2.888205     -7.271289      1.640332
  C      -0.424002     -2.947681      1.009336
  C      -1.762313     -2.775806      1.735653
  C      -2.834784     -2.134343      0.832074
  C      -2.580365     -0.647928      0.530796
  C      -3.821098      0.046817      0.034245
  C      -4.896838      0.273296      0.907675
  C      -6.071862      0.871202      0.463467
  C      -6.219231      1.274715     -0.875862
  C      -7.470945      1.904152     -1.349579
  C      -7.447720      2.923865     -2.317216
  C      -8.628759      3.512975     -2.766762
  C      -9.861907      3.095735     -2.259284
  C      -9.901061      2.084561     -1.296316
  C      -8.719570      1.496417     -0.846633
  C      -5.139619      1.055057     -1.746903
  C      -3.965653      0.449647     -1.298988
  C      -7.320425     -2.273884      2.638315
  C      -6.467438     -2.805897      3.797175
  C      -7.358029     -3.233927      4.981025
  C      -6.543644     -3.627489      6.221887
  C      -7.258192     -4.541313      7.179482
  C      -7.644590     -5.829747      6.777805
  C      -8.295236     -6.699200      7.646746
  C      -8.585515     -6.323898      8.970530
  C      -9.282963     -7.247529      9.892181
  C      -9.155509     -8.642549      9.756918
  C      -9.818581     -9.514019     10.620390
  C     -10.622382     -9.012185     11.646961
  C     -10.754247     -7.630381     11.799723
  C     -10.094334     -6.760760     10.933550
  C      -8.182920     -5.041875      9.379584
  C      -7.536388     -4.171901      8.501817
  C      -1.244875     -4.650105      6.984826
  C      -2.750808     -4.457185      6.760926
  C      -3.617065     -4.902308      7.972223
  C      -3.099288     -6.030239      8.883528
  C      -4.077622     -6.287079     10.000646
  C      -4.217635     -5.370476     11.054480
  C      -5.171517     -5.556554     12.050738
  C      -6.025309     -6.673861     12.038227
  C      -7.056523     -6.858162     13.081480
  C      -7.421076     -8.140897     13.525743
  C      -8.401891     -8.310416     14.501688
  C      -9.041244     -7.200963     15.059651
  C      -8.688989     -5.918931     14.630067
  C      -7.709688     -5.750593     13.652157
  C      -5.873058     -7.598953     10.994082
  C      -4.921372     -7.403996      9.993766
  H       0.318620     -3.423489      1.667034
  H      -0.030259     -1.967064      0.705115
  H      -0.524179     -3.558299      0.099547
  H      -1.597881     -2.066028      2.561564
  H      -3.794733     -2.221242      1.365495
  H      -2.941910     -2.691934     -0.113973
  H      -1.765893     -0.528792     -0.200665
  H      -2.244448     -0.163259      1.465249
  H      -4.806707     -0.024563      1.956048
  H      -6.883247      1.052215      1.171009
  H      -6.488231      3.274656     -2.701033
  H      -8.585177      4.309509     -3.511520
  H     -10.786445      3.556223     -2.610712
  H     -10.859566      1.744946     -0.898741
  H      -8.763154      0.689796     -0.112764
  H      -5.231188      1.338078     -2.797210
  H      -3.145123      0.278813     -2.000291
  H      -8.088936     -2.995258      2.320633
  H      -6.690573     -2.030049      1.770988
  H      -7.842088     -1.357108      2.950938
  H      -5.810670     -1.989759      4.138271
  H      -7.990322     -4.080580      4.666846
  H      -8.054764     -2.416067      5.226104
  H      -6.197394     -2.724337      6.747103
  H      -5.631688     -4.138457      5.865060
  H      -7.439595     -6.155866      5.755338
  H      -8.604677     -7.680208      7.284225
  H      -8.507000     -9.050415      8.979056
  H      -9.696661    -10.592286     10.497608
  H     -11.134875     -9.692577     12.328991
  H     -11.370568     -7.225267     12.603989
  H     -10.223645     -5.684271     11.054973
  H      -8.352781     -4.728034     10.411232
  H      -7.224653     -3.185635      8.855057
  H      -0.686278     -4.210008      6.145002
  H      -0.918802     -4.155561      7.913022
  H      -0.967798     -5.712236      7.055427
  H      -2.918511     -3.375868      6.656796
  H      -3.774362     -4.019139      8.611650
  H      -4.616275     -5.176812      7.604744
  H      -2.122470     -5.745737      9.304249
  H      -2.938740     -6.959168      8.317107
  H      -3.562895     -4.495854     11.096225
  H      -5.239438     -4.836447     12.868681
  H      -6.918311     -9.015446     13.108552
  H      -8.668239     -9.317184     14.828915
  H      -9.810970     -7.334698     15.821556
  H      -9.187851     -5.044123     15.051137
  H      -7.462489     -4.745989     13.303595
  H      -6.539598     -8.461039     10.940182
  H      -4.841207     -8.129056      9.178922
  N      -3.300718     -2.220785      4.386820
  N      -2.384330     -1.471268      5.035034
  H      -1.437037     -1.867204      5.112939
  H      -2.371555     -0.484522      4.766977
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792564564676
  N      -2.250636     -4.005552      2.373591
  C      -2.269772     -5.181176      1.507926
  C      -2.724329     -6.396005      2.301783
  N      -3.949129     -6.076405      3.065785
  C      -5.161686     -6.000645      2.222691
  C      -6.194290     -5.086100      2.871246
  N      -5.547128     -3.876667      3.374446
  Mo     -3.624106     -3.953636      3.855405
  N      -3.195728     -5.022566      5.481207
  C      -3.152260     -6.475633      5.362137
  C      -4.119892     -6.918959      4.269024
  H      -3.464448     -6.965142      6.301118
  H      -2.128676     -6.845521      5.147050
  H      -5.146664     -6.761012      4.629159
  H      -4.000949     -7.991357      4.023827
  H      -6.967477     -4.848045      2.117608
  H      -6.722481     -5.628884      3.683873
  H      -4.857910     -5.571607      1.256701
  H      -5.580966     -7.006922      2.031482
  H      -1.267816     -5.406420      1.099160
  H      -2.929832     -5.033618      0.627498
  H      -1.945904     -6.653188      3.033586
  H      -2.880394     -7.271977      1.644443
  C      -0.421910     -2.946082      1.012820
  C      -1.761886     -2.773782      1.735354
  C      -2.831380     -2.133616      0.828371
  C      -2.573594     -0.649924      0.518378
  C      -3.814752      0.045885      0.024177
  C      -4.883978      0.282485      0.902895
  C      -6.060169      0.879622      0.461115
  C      -6.215382      1.272066     -0.880639
  C      -7.468693      1.900517     -1.351061
  C      -7.449851      2.912440     -2.327239
  C      -8.633362      3.500771     -2.772342
  C      -9.863970      3.089522     -2.253344
  C      -9.898326      2.085319     -1.282899
  C      -8.714833      1.498716     -0.836524
  C      -5.142256      1.042484     -1.756714
  C      -3.966927      0.438087     -1.311257
  C      -7.319065     -2.271183      2.630524
  C      -6.467049     -2.801375      3.790602
  C      -7.358399     -3.225018      4.975040
  C      -6.546646     -3.616960      6.217841
  C      -7.264621     -4.527285      7.176344
  C      -7.655104     -5.814107      6.774019
  C      -8.304308     -6.683724      7.644003
  C      -8.589095     -6.310377      8.969759
  C      -9.281452     -7.236338      9.892280
  C      -9.156074     -8.630747      9.751364
  C      -9.814998     -9.505012     10.614799
  C     -10.612205     -9.006747     11.647214
  C     -10.742024     -7.625534     11.805444
  C     -10.086702     -6.753197     10.939034
  C      -8.184662     -5.028907      9.378705
  C      -7.539886     -4.158251      8.499965
  C      -1.250407     -4.648150      6.989525
  C      -2.755720     -4.455334      6.762997
  C      -3.622952     -4.901396      7.973661
  C      -3.105920     -6.029700      8.885095
  C      -4.085046     -6.288711     10.001179
  C      -4.228292     -5.371421     11.053649
  C      -5.179589     -5.561280     12.051493
  C      -6.028437     -6.682662     12.041503
  C      -7.056430     -6.872134     13.086982
  C      -7.416215     -8.156700     13.529690
  C      -8.393075     -8.331437     14.507799
  C      -9.034694     -7.225114     15.068868
  C      -8.687827     -5.941075     14.640788
  C      -7.711411     -5.767764     13.661298
  C      -5.873207     -7.608599     10.998117
  C      -4.923533     -7.410305      9.996643
  H       0.318008     -3.424519      1.670889
  H      -0.026393     -1.965819      0.712050
  H      -0.520433     -3.554675      0.102011
  H      -1.599786     -2.063384      2.561030
  H      -3.791631     -2.214866      1.361442
  H      -2.939410     -2.696477     -0.114089
  H      -1.761891     -0.537554     -0.216630
  H      -2.232636     -0.161043      1.448530
  H      -4.788339     -0.007701      1.952908
  H      -6.866323      1.068925      1.172340
  H      -6.491404      3.257281     -2.722301
  H      -8.593207      4.291191     -3.524062
  H     -10.789955      3.548558     -2.602471
  H     -10.854079      1.749458     -0.877730
  H      -8.754630      0.697296     -0.096833
  H      -5.240174      1.316609     -2.808883
  H      -3.151925      0.258776     -2.016972
  H      -8.089371     -2.991538      2.315348
  H      -6.689203     -2.031523      1.762038
  H      -7.838100     -1.351671      2.940804
  H      -5.808796     -1.985630      4.129409
  H      -7.991875     -4.071420      4.662661
  H      -8.053928     -2.405170      5.217209
  H      -6.197912     -2.713370      6.740528
  H      -5.637306     -4.134539      5.863998
  H      -7.451378     -6.140148      5.750227
  H      -8.614602     -7.664822      7.280992
  H      -8.513008     -9.036315      8.968964
  H      -9.695147    -10.582710     10.487350
  H     -11.121011     -9.689434     12.329457
  H     -11.353433     -7.223237     12.614118
  H     -10.214956     -5.677210     11.064998
  H      -8.349862     -4.716950     10.411272
  H      -7.225438     -3.173402      8.853904
  H      -0.690931     -4.206440      6.151590
  H      -0.926511     -4.155905      7.919285
  H      -0.972519     -5.709794      7.059265
  H      -2.923967     -3.374137      6.659398
  H      -3.781965     -4.018532      8.613516
  H      -4.622052     -5.176515      7.604731
  H      -2.129451     -5.745973      9.307163
  H      -2.945090     -6.958295      8.318056
  H      -3.577015     -4.494491     11.093588
  H      -5.249201     -4.841444     12.868784
  H      -6.913500     -9.028384     13.108800
  H      -8.655885     -9.339589     14.833164
  H      -9.802775     -7.362622     15.831640
  H      -9.189716     -5.068136     15.063870
  H      -7.468719     -4.761538     13.314073
  H      -6.536825     -8.472858     10.945570
  H      -4.841099     -8.135679      9.182610
  N      -3.302297     -2.219814      4.391079
  N      -2.385877     -1.474606      5.040803
  H      -1.434330     -1.862737      5.106393
  H      -2.387028     -0.482409      4.798184
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792593363491
  N      -2.249566     -4.004739      2.373613
  C      -2.264267     -5.182715      1.510683
  C      -2.720372     -6.396538      2.305270
  N      -3.946440     -6.077531      3.066479
  C      -5.157408     -6.001035      2.222503
  C      -6.190277     -5.084633      2.866297
  N      -5.543533     -3.875499      3.372578
  Mo     -3.622337     -3.954182      3.856338
  N      -3.193692     -5.021592      5.484146
  C      -3.150692     -6.474568      5.364522
  C      -4.118232     -6.918166      4.270804
  H      -3.464320     -6.964819      6.303369
  H      -2.126826     -6.845358      5.149679
  H      -5.145431     -6.760464      4.630560
  H      -3.998951     -7.991194      4.027383
  H      -6.957828     -4.846193      2.109157
  H      -6.722871     -5.626018      3.674918
  H      -4.850769     -5.574484      1.257310
  H      -5.578657     -7.006582      2.031829
  H      -1.260965     -5.407302      1.105720
  H      -2.921240     -5.038225      0.627747
  H      -1.943437     -6.652005      3.039083
  H      -2.874352     -7.273839      1.649083
  C      -0.420153     -2.945486      1.012442
  C      -1.760879     -2.773777      1.733871
  C      -2.830492     -2.136270      0.825807
  C      -2.572958     -0.653304      0.511259
  C      -3.815829      0.041822      0.021279
  C      -4.881007      0.280838      0.904342
  C      -6.059061      0.877297      0.466350
  C      -6.220131      1.266765     -0.875876
  C      -7.474842      1.895807     -1.342165
  C      -7.459231      2.905376     -2.321375
  C      -8.643789      3.494500     -2.762708
  C      -9.872803      3.086972     -2.236250
  C      -9.904430      2.085753     -1.261827
  C      -8.719409      1.497805     -0.819970
  C      -5.151061      1.034426     -1.756436
  C      -3.973788      0.430724     -1.314490
  C      -7.313146     -2.269117      2.624490
  C      -6.462705     -2.798036      3.785660
  C      -7.355446     -3.218665      4.969811
  C      -6.546104     -3.613414      6.213144
  C      -7.268001     -4.520781      7.171430
  C      -7.659208     -5.807863      6.768589
  C      -8.306649     -6.678154      7.638624
  C      -8.589085     -6.305169      8.964943
  C      -9.279305     -7.232084      9.887598
  C      -9.153158     -8.626180      9.744925
  C      -9.812084     -9.501707     10.607432
  C     -10.610328     -9.004870     11.640483
  C     -10.740340     -7.624006     11.800533
  C     -10.085137     -6.750462     10.934936
  C      -8.185342     -5.022906      9.373676
  C      -7.541975     -4.151808      8.494735
  C      -1.250296     -4.647245      6.995226
  C      -2.755002     -4.454697      6.765831
  C      -3.623649     -4.901283      7.975411
  C      -3.106313     -6.029160      8.887642
  C      -4.086376     -6.289112     10.002847
  C      -4.230886     -5.372174     11.054773
  C      -5.183230     -5.561996     12.051785
  C      -6.031528     -6.684000     12.041464
  C      -7.061114     -6.872447     13.086332
  C      -7.420968     -8.156845     13.530024
  C      -8.398623     -8.330703     14.508054
  C      -9.040388     -7.223771     15.068507
  C      -8.693158     -5.940057     14.639750
  C      -7.716562     -5.767445     13.659974
  C      -5.875180     -7.609910     10.997943
  C      -4.924859     -7.410899      9.997457
  H       0.320103     -3.422573      1.671178
  H      -0.025755     -1.964833      0.711211
  H      -0.517283     -3.555077      0.101988
  H      -1.599621     -2.061777      2.558524
  H      -3.790357     -2.215797      1.359686
  H      -2.939012     -2.702652     -0.114650
  H      -1.764571     -0.543111     -0.227627
  H      -2.227824     -0.162203      1.438618
  H      -4.780874     -0.007779      1.954452
  H      -6.862031      1.068627      1.180832
  H      -6.502666      3.248190     -2.721124
  H      -8.605993      4.283257     -3.516679
  H     -10.800014      3.547417     -2.581626
  H     -10.859635      1.753816     -0.849094
  H      -8.757215      0.698785     -0.076920
  H      -5.253595      1.305879     -2.808979
  H      -3.162175      0.249142     -2.023678
  H      -8.084299     -2.989238      2.311605
  H      -6.683065     -2.032558      1.755664
  H      -7.830885     -1.348069      2.932164
  H      -5.803186     -1.982919      4.123347
  H      -7.992053     -4.062764      4.657478
  H      -8.047797     -2.395753      5.210978
  H      -6.194210     -2.711038      6.735879
  H      -5.638985     -4.136336      5.861920
  H      -7.455555     -6.134281      5.744722
  H      -8.616375     -7.660229      7.275544
  H      -8.509919     -9.030500      8.961581
  H      -9.692090    -10.579040     10.478375
  H     -11.119454     -9.688486     12.321906
  H     -11.352689     -7.222767     12.609724
  H     -10.214302     -5.674686     11.062162
  H      -8.348389     -4.711399     10.406129
  H      -7.227016     -3.167199      8.848864
  H      -0.690074     -4.207954      6.156985
  H      -0.927578     -4.152886      7.924028
  H      -0.971951     -5.708855      7.068360
  H      -2.923328     -3.373436      6.661498
  H      -3.784669     -4.017950      8.615147
  H      -4.622552     -5.177477      7.604811
  H      -2.129969     -5.743977      9.311041
  H      -2.944369     -6.958549      8.320878
  H      -3.579688     -4.495338     11.094932
  H      -5.254797     -4.841094     12.868531
  H      -6.916353     -9.029474     13.110485
  H      -8.661036     -9.338881     14.834466
  H      -9.807840     -7.360667     15.832004
  H      -9.193775     -5.067103     15.063235
  H      -7.473175     -4.761449     13.312819
  H      -6.538644     -8.474615     10.944712
  H      -4.841935     -8.135461      9.183382
  N      -3.297988     -2.222021      4.396166
  N      -2.368967     -1.486340      5.038478
  H      -1.416528     -1.877373      5.083779
  H      -2.372599     -0.491752      4.806885
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792611896950
  N      -2.247198     -4.003553      2.372099
  C      -2.259862     -5.181660      1.508915
  C      -2.716053     -6.396267      2.302773
  N      -3.941978     -6.078690      3.064390
  C      -5.153334     -6.001359      2.221653
  C      -6.186954     -5.086293      2.866556
  N      -5.540923     -3.876146      3.372695
  Mo     -3.619650     -3.955339      3.855868
  N      -3.189526     -5.023028      5.483514
  C      -3.147839     -6.475794      5.363339
  C      -4.113311     -6.919807      4.268294
  H      -3.463771     -6.965809      6.300704
  H      -2.124851     -6.847943      5.150113
  H      -5.141119     -6.764997      4.626698
  H      -3.991108     -7.992659      4.025113
  H      -6.954947     -4.848683      2.109238
  H      -6.718116     -5.629007      3.675135
  H      -4.847106     -5.573830      1.256833
  H      -5.575202     -7.006572      2.030289
  H      -1.255704     -5.405630      1.104754
  H      -2.916037     -5.037616      0.624811
  H      -1.939154     -6.652466      3.036536
  H      -2.869985     -7.273147      1.645907
  C      -0.417346     -2.942582      1.011692
  C      -1.758884     -2.772483      1.732355
  C      -2.829658     -2.136690      0.824388
  C      -2.572982     -0.654022      0.507543
  C      -3.817223      0.040667      0.020597
  C      -4.880155      0.280744      0.906070
  C      -6.059303      0.877488      0.470682
  C      -6.223727      1.265893     -0.871638
  C      -7.479202      1.895690     -1.335410
  C      -7.465144      2.902596     -2.317230
  C      -8.649919      3.492298     -2.756964
  C      -9.877931      3.088241     -2.225922
  C      -9.908039      2.089543     -1.249067
  C      -8.722688      1.501015     -0.808837
  C      -5.156994      1.032108     -1.754909
  C      -3.978533      0.428327     -1.315174
  C      -7.309980     -2.270903      2.622383
  C      -6.460434     -2.798642      3.784454
  C      -7.353820     -3.218745      4.968254
  C      -6.545378     -3.615829      6.211471
  C      -7.269172     -4.522227      7.169280
  C      -7.662279     -5.808311      6.765604
  C      -8.310712     -6.678095      7.635590
  C      -8.592012     -6.305674      8.962613
  C      -9.282293     -7.232435      9.885649
  C      -9.154583     -8.626793      9.743797
  C      -9.811063     -9.502567     10.607652
  C     -10.608332     -9.005664     11.641316
  C     -10.740342     -7.624552     11.800361
  C     -10.087568     -6.750753     10.933309
  C      -8.187183     -5.024194      9.371611
  C      -7.542988     -4.153580      8.492548
  C      -1.247794     -4.649547      6.997875
  C      -2.751957     -4.456658      6.765770
  C      -3.622523     -4.902788      7.974441
  C      -3.106364     -6.030736      8.887596
  C      -4.086896     -6.289638     10.002923
  C      -4.232833     -5.371313     11.053636
  C      -5.185985     -5.560125     12.050109
  C      -6.034293     -6.681844     12.040298
  C      -7.064862     -6.868184     13.084865
  C      -7.425260     -8.151762     13.530974
  C      -8.403827     -8.323552     14.509039
  C      -9.045301     -7.215415     15.067539
  C      -8.697669     -5.932565     14.636291
  C      -7.720394     -5.761965     13.656320
  C      -5.877569     -7.608144     10.997242
  C      -4.925849     -7.410846      9.997638
  H       0.323222     -3.419115      1.670868
  H      -0.023684     -1.960993      0.711317
  H      -0.512999     -3.551836      0.100547
  H      -1.598588     -2.060106      2.557043
  H      -3.788889     -2.215596      1.359614
  H      -2.939160     -2.705026     -0.114888
  H      -1.767226     -0.544598     -0.234112
  H      -2.224957     -0.162259      1.433250
  H      -4.777254     -0.007264      1.956156
  H      -6.860489      1.069742      1.187002
  H      -6.509318      3.242694     -2.720811
  H      -8.613198      4.278778     -3.513235
  H     -10.805247      3.549009     -2.570294
  H     -10.862190      1.759856     -0.833351
  H      -8.759367      0.703889     -0.063908
  H      -5.262123      1.302664     -2.807427
  H      -3.168735      0.246045     -2.026138
  H      -8.079579     -2.992724      2.309211
  H      -6.679205     -2.033623      1.754282
  H      -7.829674     -1.350786      2.928736
  H      -5.800835     -1.983416      4.121947
  H      -7.992221     -4.061474      4.655402
  H      -8.044322     -2.394180      5.209495
  H      -6.192665     -2.714326      6.735321
  H      -5.638663     -4.140208      5.861711
  H      -7.460143     -6.133602      5.741693
  H      -8.622737     -7.658688      7.272357
  H      -8.511538     -9.030853      8.959940
  H      -9.689305    -10.580151     10.479287
  H     -11.115005     -9.689431     12.324094
  H     -11.351403     -7.223310     12.610303
  H     -10.217228     -5.674849     11.060250
  H      -8.350634     -4.712336     10.404511
  H      -7.227957     -3.169182      8.847133
  H      -0.685967     -4.212139      6.159284
  H      -0.926129     -4.153505      7.926384
  H      -0.969793     -5.711245      7.073798
  H      -2.919787     -3.375385      6.660554
  H      -3.783565     -4.019491      8.613816
  H      -4.621095     -5.177833      7.602939
  H      -2.129881     -5.745493      9.311416
  H      -2.944702     -6.960859      8.321346
  H      -3.582290     -4.493226     11.093044
  H      -5.258854     -4.838117     12.865805
  H      -6.920534     -9.025165     13.113237
  H      -8.666839     -9.331082     14.837404
  H      -9.813084     -7.350583     15.831462
  H      -9.198382     -5.058708     15.058163
  H      -7.476908     -4.756456     13.307253
  H      -6.541014     -8.472733     10.944118
  H      -4.842372     -8.135800      9.184173
  N      -3.294485     -2.224550      4.398252
  N      -2.362032     -1.492143      5.039217
  H      -1.410397     -1.885612      5.083333
  H      -2.364675     -0.497119      4.808966
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792630631639
  N      -2.246985     -3.999495      2.372199
  C      -2.254523     -5.177829      1.509216
  C      -2.711909     -6.393617      2.300765
  N      -3.938732     -6.078290      3.061300
  C      -5.149482     -6.000025      2.218486
  C      -6.184851     -5.087331      2.864088
  N      -5.541104     -3.875836      3.371250
  Mo     -3.620432     -3.955230      3.855614
  N      -3.190019     -5.023262      5.483290
  C      -3.147884     -6.476405      5.361706
  C      -4.110142     -6.920986      4.264096
  H      -3.466460     -6.968184      6.297567
  H      -2.124154     -6.848816      5.150317
  H      -5.139355     -6.771127      4.619923
  H      -3.982719     -7.993117      4.020570
  H      -6.952380     -4.850788      2.105849
  H      -6.714756     -5.632320      3.671662
  H      -4.842990     -5.570354      1.254757
  H      -5.571527     -7.004840      2.024905
  H      -1.248677     -5.400685      1.109126
  H      -2.906925     -5.034734      0.622281
  H      -1.936391     -6.650927      3.035508
  H      -2.864481     -7.269664      1.642441
  C      -0.413494     -2.936228      1.017687
  C      -1.758004     -2.768064      1.733639
  C      -2.828221     -2.135028      0.822864
  C      -2.568981     -0.654379      0.497355
  C      -3.814081      0.040950      0.013761
  C      -4.872002      0.289265      0.902901
  C      -6.051739      0.886401      0.469968
  C      -6.221908      1.266662     -0.873865
  C      -7.477993      1.896693     -1.335199
  C      -7.466914      2.894912     -2.325924
  C      -8.652178      3.485731     -2.762854
  C      -9.877901      3.091528     -2.219993
  C      -9.905138      2.101355     -1.234407
  C      -8.719251      1.511774     -0.797014
  C      -5.160340      1.024398     -1.761149
  C      -3.981162      0.420565     -1.323424
  C      -7.310154     -2.272948      2.617542
  C      -6.462645     -2.799699      3.781610
  C      -7.357905     -3.221253      4.963979
  C      -6.550749     -3.618909      6.208193
  C      -7.275202     -4.524426      7.166536
  C      -7.671717     -5.809643      6.762555
  C      -8.318858     -6.678858      7.633966
  C      -8.594489     -6.307268      8.962557
  C      -9.282995     -7.233520      9.887455
  C      -9.155515     -8.627889      9.745669
  C      -9.810593     -9.503406     10.611033
  C     -10.606138     -9.006085     11.646216
  C     -10.737875     -7.625015     11.805240
  C     -10.086408     -6.751447     10.936549
  C      -8.187043     -5.026730      9.371124
  C      -7.545075     -4.156159      8.490484
  C      -1.249910     -4.648490      7.000934
  C      -2.753944     -4.457488      6.766609
  C      -3.626087     -4.905130      7.973738
  C      -3.111704     -6.034471      8.885010
  C      -4.090705     -6.291722     10.002011
  C      -4.236166     -5.372130     11.051858
  C      -5.188451     -5.559777     12.049210
  C      -6.036747     -6.681111     12.040955
  C      -7.065002     -6.867536     13.087054
  C      -7.422361     -8.150944     13.535007
  C      -8.398009     -8.323285     14.515294
  C      -9.039922     -7.215630     15.074062
  C      -8.695779     -5.932896     14.640638
  C      -7.721146     -5.761806     13.658507
  C      -5.881193     -7.608306     10.998029
  C      -4.930060     -7.412482      9.997904
  H       0.324854     -3.413208      1.679169
  H      -0.019159     -1.953631      0.720991
  H      -0.504585     -3.543753      0.104649
  H      -1.601433     -2.055046      2.558759
  H      -3.787177     -2.209172      1.359928
  H      -2.939953     -2.709264     -0.112822
  H      -1.767551     -0.550983     -0.250080
  H      -2.213882     -0.159059      1.418735
  H      -4.764558      0.007205      1.953988
  H      -6.848991      1.084972      1.188761
  H      -6.512975      3.227868     -2.738601
  H      -8.617712      4.265519     -3.526097
  H     -10.805695      3.553489     -2.561941
  H     -10.857646      1.779463     -0.809085
  H      -8.754068      0.721541     -0.044587
  H      -5.270068      1.288033     -2.814800
  H      -3.175410      0.231800     -2.037252
  H      -8.076092     -2.998050      2.301159
  H      -6.677110     -2.031913      1.751574
  H      -7.834689     -1.355206      2.923156
  H      -5.804490     -1.983842      4.120927
  H      -7.996216     -4.063974      4.649502
  H      -8.048459     -2.395982      5.204713
  H      -6.198440     -2.717391      6.732804
  H      -5.643487     -4.144089      5.861042
  H      -7.473245     -6.134421      5.737762
  H      -8.634072     -7.658478      7.271101
  H      -8.514375     -9.031684      8.959982
  H      -9.689306    -10.580932     10.482358
  H     -11.111980     -9.689590     12.330200
  H     -11.347739     -7.223415     12.616522
  H     -10.215785     -5.675498     11.063440
  H      -8.346712     -4.715245     10.404694
  H      -7.228451     -3.172172      8.844934
  H      -0.686910     -4.211057      6.162716
  H      -0.930204     -4.151014      7.929650
  H      -0.970734     -5.710061      7.078336
  H      -2.922505     -3.376246      6.661492
  H      -3.786487     -4.023046      8.614346
  H      -4.624413     -5.178162      7.601444
  H      -2.134423     -5.751676      9.306938
  H      -2.953569     -6.964152      8.318316
  H      -3.585837     -4.493817     11.089843
  H      -5.261050     -4.837176     12.864265
  H      -6.917560     -9.023462     13.117000
  H      -8.658839     -9.330573     14.845213
  H      -9.805465     -7.350990     15.839976
  H      -9.197489     -5.059372     15.062480
  H      -7.480541     -4.756306     13.307851
  H      -6.544226     -8.472944     10.945996
  H      -4.846749     -8.138695      9.184984
  N      -3.295559     -2.225767      4.402958
  N      -2.365321     -1.494764      5.048682
  H      -1.413436     -1.888096      5.094114
  H      -2.370366     -0.498732      4.823148
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792648498337
  N      -2.241238     -3.995628      2.370884
  C      -2.246108     -5.174597      1.508250
  C      -2.706183     -6.390581      2.298355
  N      -3.933092     -6.074863      3.058275
  C      -5.143134     -5.993536      2.215103
  C      -6.177876     -5.081378      2.862918
  N      -5.533824     -3.870952      3.371971
  Mo     -3.613388     -3.952416      3.855280
  N      -3.185499     -5.022872      5.482481
  C      -3.147494     -6.475563      5.360257
  C      -4.107070     -6.918501      4.259566
  H      -3.470131     -6.966345      6.294643
  H      -2.124887     -6.850936      5.152328
  H      -5.137189     -6.770259      4.612157
  H      -3.977519     -7.989829      4.015230
  H      -6.945053     -4.843179      2.104512
  H      -6.707396     -5.627440      3.669952
  H      -4.836353     -5.561856      1.252286
  H      -5.566834     -6.997125      2.018777
  H      -1.238499     -5.397887      1.111523
  H      -2.895686     -5.031654      0.618630
  H      -1.932014     -6.650361      3.033837
  H      -2.859432     -7.265287      1.638303
  C      -0.406727     -2.929908      1.019861
  C      -1.753168     -2.763981      1.732303
  C      -2.823990     -2.134889      0.819605
  C      -2.564589     -0.656332      0.484688
  C      -3.812505      0.037636      0.006498
  C      -4.863736      0.292505      0.901770
  C      -6.046151      0.887406      0.473895
  C      -6.226054      1.258482     -0.871200
  C      -7.484734      1.886965     -1.327091
  C      -7.479811      2.875687     -2.327254
  C      -8.667137      3.466145     -2.758516
  C      -9.888877      3.081016     -2.200465
  C      -9.910134      2.100267     -1.205464
  C      -8.722203      1.511052     -0.773756
  C      -5.171398      1.009331     -1.764896
  C      -3.989381      0.408085     -1.331967
  C      -7.299021     -2.265576      2.616008
  C      -6.454982     -2.794665      3.781764
  C      -7.353335     -3.216104      4.961829
  C      -6.550081     -3.616648      6.207355
  C      -7.278440     -4.520862      7.164393
  C      -7.680979     -5.803220      6.758014
  C      -8.329124     -6.672311      7.628982
  C      -8.600059     -6.303233      8.959430
  C      -9.287880     -7.230642      9.883981
  C      -9.160319     -8.624831      9.740415
  C      -9.812963     -9.501563     10.606229
  C     -10.606012     -9.005608     11.643696
  C     -10.738088     -7.624825     11.804394
  C     -10.089033     -6.749927     10.935201
  C      -8.188360     -5.024900      9.370091
  C      -7.545259     -4.154420      8.489655
  C      -1.248905     -4.655799      7.005361
  C      -2.751222     -4.459969      6.767685
  C      -3.627999     -4.906241      7.971843
  C      -3.117664     -6.037160      8.883600
  C      -4.097951     -6.292136     10.000136
  C      -4.243895     -5.372002     11.048999
  C      -5.196320     -5.559111     12.046280
  C      -6.044164     -6.680969     12.039042
  C      -7.070936     -6.867414     13.086207
  C      -7.426590     -8.150689     13.535863
  C      -8.399659     -8.323023     14.518493
  C      -9.040875     -7.215356     15.077816
  C      -8.698598     -5.932773     14.642405
  C      -7.726395     -5.761808     13.658056
  C      -5.888912     -7.608423     10.996426
  C      -4.937591     -7.412786      9.996535
  H       0.329409     -3.408059      1.682498
  H      -0.011596     -1.946572      0.727550
  H      -0.494154     -3.534528      0.104815
  H      -1.600410     -2.050013      2.557311
  H      -3.781766     -2.205252      1.359186
  H      -2.938339     -2.715083     -0.111870
  H      -1.768915     -0.558073     -0.269392
  H      -2.201973     -0.156902      1.400843
  H      -4.748726      0.017427      1.953951
  H      -6.837943      1.091354      1.197263
  H      -6.528794      3.201741     -2.752145
  H      -8.637333      4.238537     -3.529337
  H     -10.818239      3.542855     -2.537902
  H     -10.859713      1.785627     -0.767921
  H      -8.752613      0.728193     -0.013531
  H      -5.288768      1.265429     -2.819559
  H      -3.189094      0.213816     -2.050709
  H      -8.064511     -2.989585      2.297359
  H      -6.663962     -2.024451      1.751991
  H      -7.823583     -1.347968      2.920461
  H      -5.796612     -1.979941      4.123592
  H      -7.992938     -4.056684      4.645044
  H      -8.041958     -2.389491      5.202220
  H      -6.196189     -2.716704      6.733354
  H      -5.643624     -4.144402      5.863136
  H      -7.485781     -6.125921      5.731856
  H      -8.648612     -7.650023      7.264828
  H      -8.520511     -9.027186      8.952754
  H      -9.691277    -10.578953     10.476212
  H     -11.109682     -9.690044     12.328227
  H     -11.345819     -7.224446     12.617581
  H     -10.218133     -5.674119     11.063508
  H      -8.345206     -4.715342     10.404903
  H      -7.224974     -3.172344      8.845667
  H      -0.682652     -4.220461      6.168345
  H      -0.929717     -4.158837      7.934099
  H      -0.973572     -5.717904      7.084179
  H      -2.915812     -3.378365      6.663017
  H      -3.788175     -4.023763      8.612592
  H      -4.626043     -5.176875      7.596351
  H      -2.139941     -5.756931      9.306390
  H      -2.961186     -6.967252      8.316855
  H      -3.593611     -4.494148     11.086540
  H      -5.269644     -4.835542     12.860591
  H      -6.921917     -9.023025     13.117895
  H      -8.658919     -9.330208     14.850062
  H      -9.804285     -7.350522     15.845866
  H      -9.199784     -5.059280     15.064615
  H      -7.487244     -4.756403     13.306133
  H      -6.551700     -8.473080     10.944660
  H      -4.853930     -8.139503      9.184308
  N      -3.287060     -2.225611      4.410290
  N      -2.351145     -1.499167      5.053432
  H      -1.400243     -1.892617      5.088553
  H      -2.358059     -0.500834      4.835897
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792664470415
  N      -2.238943     -3.992494      2.371882
  C      -2.240571     -5.171398      1.509629
  C      -2.702254     -6.388030      2.298058
  N      -3.930174     -6.072706      3.056790
  C      -5.139406     -5.990616      2.212095
  C      -6.174447     -5.079660      2.860947
  N      -5.530979     -3.869096      3.369914
  Mo     -3.611007     -3.950743      3.855420
  N      -3.185358     -5.022768      5.482392
  C      -3.147518     -6.475830      5.359697
  C      -4.105396     -6.918174      4.256789
  H      -3.471940     -6.967284      6.293783
  H      -2.123832     -6.851266      5.153890
  H      -5.136766     -6.772065      4.607560
  H      -3.973401     -7.988800      4.010934
  H      -6.942310     -4.841698      2.103148
  H      -6.702868     -5.626230      3.668637
  H      -4.832273     -5.556747      1.250246
  H      -5.562636     -6.994046      2.013449
  H      -1.231375     -5.393891      1.116649
  H      -2.887032     -5.028766      0.617877
  H      -1.929366     -6.649325      3.034327
  H      -2.855124     -7.261527      1.636548
  C      -0.404564     -2.924874      1.022626
  C      -1.751998     -2.760141      1.733320
  C      -2.822943     -2.133449      0.819174
  C      -2.561348     -0.657212      0.475843
  C      -3.810140      0.037048      0.000126
  C      -4.856251      0.299239      0.899183
  C      -6.039676      0.894042      0.474020
  C      -6.226132      1.257312     -0.872292
  C      -7.486376      1.885037     -1.325151
  C      -7.486002      2.864828     -2.334055
  C      -8.674629      3.454515     -2.762387
  C      -9.893265      3.077951     -2.192095
  C      -9.910066      2.106250     -1.188236
  C      -8.720806      1.517450     -0.759926
  C      -5.176662      1.000783     -1.769837
  C      -3.993513      0.399935     -1.339638
  C      -7.294777     -2.262777      2.612882
  C      -6.453129     -2.793751      3.779706
  C      -7.353928     -3.216500      4.957486
  C      -6.553039     -3.616807      6.204333
  C      -7.282073     -4.520855      7.161048
  C      -7.689220     -5.801486      6.753770
  C      -8.336296     -6.670742      7.625320
  C      -8.601762     -6.303193      8.957165
  C      -9.288420     -7.230528      9.882651
  C      -9.162104     -8.624626      9.738720
  C      -9.813630     -9.500953     10.605885
  C     -10.604209     -9.004583     11.644998
  C     -10.735019     -7.623906     11.805988
  C     -10.087079     -6.749380     10.935523
  C      -8.186057     -5.026393      9.368745
  C      -7.543787     -4.155921      8.487636
  C      -1.250023     -4.658696      7.007425
  C      -2.752110     -4.461484      6.768999
  C      -3.630136     -4.908146      7.971790
  C      -3.121549     -6.040624      8.882598
  C      -4.101401     -6.294794      9.999609
  C      -4.246202     -5.374645     11.048741
  C      -5.198103     -5.561513     12.046586
  C      -6.046526     -6.683048     12.039787
  C      -7.072921     -6.868514     13.087807
  C      -7.428678     -8.151342     13.539059
  C      -8.401044     -8.322424     14.523116
  C      -9.041038     -7.214067     15.082413
  C      -8.698759     -5.931929     14.645147
  C      -7.727488     -5.762222     13.659341
  C      -5.892490     -7.610555     10.996928
  C      -4.941779     -7.415002      9.996379
  H       0.330090     -3.403885      1.686548
  H      -0.008176     -1.940993      0.732474
  H      -0.490221     -3.528093      0.106210
  H      -1.601768     -2.045497      2.558293
  H      -3.779723     -2.199302      1.361210
  H      -2.940557     -2.718536     -0.108824
  H      -1.769189     -0.564611     -0.282503
  H      -2.193093     -0.154292      1.387814
  H      -4.736294      0.030213      1.952377
  H      -6.827260      1.103924      1.200226
  H      -6.537108      3.184255     -2.768995
  H      -8.648202      4.219609     -3.540573
  H     -10.823508      3.539152     -2.527195
  H     -10.857152      1.798082     -0.741328
  H      -8.747827      0.741330      0.007180
  H      -5.299105      1.250622     -2.825394
  H      -3.197268      0.200073     -2.061213
  H      -8.058561     -2.986725      2.290396
  H      -6.657629     -2.019134      1.751136
  H      -7.821304     -1.346265      2.917815
  H      -5.796000     -1.979145      4.124197
  H      -7.992342     -4.057154      4.638869
  H      -8.043357     -2.390432      5.197221
  H      -6.199279     -2.716981      6.730550
  H      -5.645948     -4.144608      5.861494
  H      -7.498527     -6.122577      5.726431
  H      -8.659524     -7.647225      7.260861
  H      -8.524161     -9.026893      8.949573
  H      -9.693004    -10.578302     10.475686
  H     -11.106943     -9.688654     12.330636
  H     -11.340748     -7.223382     12.620372
  H     -10.215174     -5.673561     11.063827
  H      -8.339012     -4.718374     10.404519
  H      -7.219779     -3.175203      8.844021
  H      -0.682489     -4.222551      6.171690
  H      -0.931530     -4.162506      7.936984
  H      -0.975637     -5.721023      7.085233
  H      -2.915508     -3.379646      6.665673
  H      -3.788978     -4.026167      8.613132
  H      -4.628143     -5.177125      7.595702
  H      -2.143097     -5.762460      9.304969
  H      -2.966627     -6.970464      8.315166
  H      -3.595587     -4.497244     11.086124
  H      -5.270356     -4.838313     12.861076
  H      -6.924148     -9.024352     13.121692
  H      -8.660013     -9.329280     14.856355
  H      -9.803556     -7.348228     15.851812
  H      -9.198978     -5.057900     15.067191
  H      -7.488159     -4.757242     13.306086
  H      -6.555713     -8.475059     10.945365
  H      -4.859235     -8.141434      9.183979
  N      -3.285408     -2.225292      4.416317
  N      -2.350889     -1.500025      5.063167
  H      -1.398656     -1.890495      5.092166
  H      -2.360587     -0.500782      4.851420
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792682393865
  N      -2.233845     -3.989439      2.373556
  C      -2.232804     -5.168146      1.511516
  C      -2.696300     -6.385276      2.298461
  N      -3.924943     -6.069455      3.056261
  C      -5.133093     -5.986061      2.209454
  C      -6.167763     -5.076044      2.859563
  N      -5.524254     -3.865354      3.367443
  Mo     -3.605193     -3.948223      3.856876
  N      -3.183345     -5.022703      5.482964
  C      -3.146063     -6.476012      5.359696
  C      -4.101926     -6.917300      4.254445
  H      -3.472412     -6.967402      6.293332
  H      -2.121477     -6.851450      5.156603
  H      -5.134344     -6.772754      4.603551
  H      -3.968360     -7.987145      4.006125
  H      -6.937380     -4.838586      2.103752
  H      -6.694214     -5.622245      3.668813
  H      -4.825265     -5.549332      1.249171
  H      -5.555365     -6.989275      2.007677
  H      -1.221805     -5.390035      1.122323
  H      -2.876269     -5.025680      0.617524
  H      -1.924371     -6.648703      3.034965
  H      -2.849801     -7.257284      1.635331
  C      -0.403019     -2.918993      1.022538
  C      -1.749980     -2.755929      1.734261
  C      -2.822492     -2.131776      0.820427
  C      -2.559113     -0.658318      0.466831
  C      -3.809072      0.035370     -0.005801
  C      -4.848333      0.306698      0.898606
  C      -6.033456      0.900522      0.477305
  C      -6.229192      1.252983     -0.870545
  C      -7.492085      1.878516     -1.319098
  C      -7.498951      2.847242     -2.338758
  C      -8.690343      3.435333     -2.762093
  C      -9.904442      3.068311     -2.175794
  C      -9.913853      2.107460     -1.161483
  C      -8.722057      1.520117     -0.738348
  C      -5.186458      0.987319     -1.773409
  C      -4.001350      0.388102     -1.347153
  C      -7.284092     -2.255474      2.608521
  C      -6.446557     -2.790084      3.776888
  C      -7.351665     -3.213987      4.950886
  C      -6.554558     -3.614703      6.199807
  C      -7.285329     -4.518442      7.155463
  C      -7.697147     -5.797579      6.747011
  C      -8.344677     -6.666345      7.618739
  C      -8.605427     -6.299728      8.951703
  C      -9.291072     -7.226737      9.878057
  C      -9.165217     -8.620779      9.735004
  C      -9.815421     -9.496285     10.604072
  C     -10.604526     -8.999018     11.643830
  C     -10.735290     -7.618319     11.803550
  C     -10.088290     -6.744625     10.931528
  C      -8.184605     -5.024818      9.364533
  C      -7.542201     -4.154739      8.483378
  C      -1.249798     -4.664273      7.011254
  C      -2.751697     -4.464079      6.771669
  C      -3.631769     -4.910937      7.972395
  C      -3.126274     -6.045498      8.882579
  C      -4.106748     -6.298119      9.999151
  C      -4.249707     -5.378099     11.048783
  C      -5.201738     -5.564188     12.046654
  C      -6.052184     -6.684052     12.039322
  C      -7.077790     -6.869560     13.088037
  C      -7.431694     -8.152271     13.540540
  C      -8.401748     -8.323553     14.526615
  C      -9.042096     -7.215435     15.086044
  C      -8.702382     -5.933321     14.646772
  C      -7.733162     -5.763479     13.659165
  C      -5.899946     -7.611450     10.996312
  C      -4.949055     -7.416984      9.995578
  H       0.331180     -3.399803      1.685911
  H      -0.005650     -1.934658      0.734839
  H      -0.488834     -3.519774      0.104490
  H      -1.600832     -2.040491      2.558727
  H      -3.777236     -2.192762      1.366276
  H      -2.944972     -2.722068     -0.103471
  H      -1.771354     -0.572257     -0.296451
  H      -2.184407     -0.150698      1.373228
  H      -4.721544      0.045859      1.953087
  H      -6.815263      1.118118      1.207788
  H      -6.553567      3.159871     -2.786015
  H      -8.669587      4.191894     -3.548754
  H     -10.836894      3.528553     -2.506535
  H     -10.857275      1.806532     -0.702318
  H      -8.743662      0.752177      0.037112
  H      -5.315972      1.228520     -2.830185
  H      -3.210421      0.181079     -2.072686
  H      -8.046147     -2.978227      2.279620
  H      -6.643628     -2.008296      1.750376
  H      -7.812449     -1.340270      2.914862
  H      -5.790580     -1.976345      4.125443
  H      -7.988861     -4.054364      4.629301
  H      -8.041979     -2.388285      5.189590
  H      -6.200720     -2.715300      6.726625
  H      -5.646817     -4.142553      5.857949
  H      -7.509285     -6.118219      5.718264
  H      -8.671545     -7.641932      7.253763
  H      -8.528567     -9.023271      8.945237
  H      -9.695222    -10.573642     10.474927
  H     -11.106515     -9.682375     12.330844
  H     -11.340696     -7.217218     12.617972
  H     -10.216489     -5.668695     11.058403
  H      -8.333158     -4.718867     10.400987
  H      -7.213234     -3.175728      8.840223
  H      -0.680435     -4.228268      6.177028
  H      -0.931758     -4.168508      7.941304
  H      -0.977310     -5.727251      7.088254
  H      -2.912936     -3.381614      6.670497
  H      -3.789339     -4.029156      8.614446
  H      -4.629688     -5.178159      7.594816
  H      -2.146923     -5.770373      9.305248
  H      -2.973244     -6.975300      8.314445
  H      -3.598100     -4.501102     11.086576
  H      -5.272422     -4.841509     12.861609
  H      -6.926898     -9.024966     13.123160
  H      -8.658556     -9.330241     14.861630
  H      -9.802499     -7.349759     15.857209
  H      -9.202960     -5.059548     15.068767
  H      -7.495289     -4.758814     13.304498
  H      -6.564625     -8.474987     10.944720
  H      -4.867552     -8.143915      9.182930
  N      -3.276937     -2.225090      4.424493
  N      -2.336939     -1.504894      5.069733
  H      -1.384745     -1.896437      5.089205
  H      -2.345086     -0.504710      4.863405
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792694501920
  N      -2.230471     -3.987483      2.374562
  C      -2.227048     -5.166269      1.512958
  C      -2.690365     -6.383786      2.299584
  N      -3.919444     -6.068604      3.057027
  C      -5.127352     -5.986270      2.209271
  C      -6.162393     -5.077836      2.859885
  N      -5.519707     -3.865572      3.365256
  Mo     -3.601133     -3.947161      3.857986
  N      -3.179643     -5.022431      5.483461
  C      -3.140804     -6.475775      5.360032
  C      -4.096004     -6.917604      4.254487
  H      -3.466754     -6.967263      6.294101
  H      -2.115319     -6.849881      5.157417
  H      -5.128599     -6.774356      4.603798
  H      -3.961711     -7.987091      4.004746
  H      -6.934573     -4.842768      2.106514
  H      -6.685833     -5.623727      3.670931
  H      -4.819584     -5.547813      1.249918
  H      -5.547570     -6.990018      2.006230
  H      -1.215020     -5.386841      1.125941
  H      -2.868887     -5.024948      0.617872
  H      -1.918441     -6.647317      3.035850
  H      -2.843802     -7.255524      1.636110
  C      -0.403781     -2.914306      1.020103
  C      -1.749631     -2.752875      1.734544
  C      -2.824548     -2.130082      0.822709
  C      -2.559716     -0.658806      0.461714
  C      -3.810364      0.035318     -0.008793
  C      -4.844461      0.314176      0.899237
  C      -6.030471      0.908026      0.480228
  C      -6.232811      1.252418     -0.868833
  C      -7.497183      1.877096     -1.314653
  C      -7.508952      2.836291     -2.343370
  C      -8.701910      3.423466     -2.763719
  C      -9.912693      3.065361     -2.165068
  C      -9.917275      2.114230     -1.141507
  C      -8.724005      1.527418     -0.721715
  C      -5.195019      0.979407     -1.775110
  C      -4.008809      0.380714     -1.351289
  C      -7.277659     -2.254029      2.605400
  C      -6.442544     -2.790615      3.774398
  C      -7.349789     -3.215988      4.945975
  C      -6.554675     -3.616751      6.195948
  C      -7.286198     -4.520218      7.151092
  C      -7.702663     -5.797366      6.742143
  C      -8.351409     -6.665148      7.614158
  C      -8.609172     -6.298913      8.947778
  C      -9.295052     -7.224768      9.875035
  C      -9.168740     -8.618981      9.734107
  C      -9.818085     -9.493232     10.605128
  C     -10.606959     -8.994447     11.644335
  C     -10.738435     -7.613453     11.801570
  C     -10.092197     -6.741040     10.927887
  C      -8.183974     -5.025693      9.361366
  C      -7.539856     -4.157030      8.480078
  C      -1.246884     -4.668304      7.013177
  C      -2.748403     -4.465336      6.772818
  C      -3.629620     -4.911943      7.972869
  C      -3.126510     -6.047651      8.883181
  C      -4.108420     -6.299284      9.998731
  C      -4.248615     -5.380795     11.049989
  C      -5.201992     -5.565375     12.047105
  C      -6.055402     -6.683366     12.037695
  C      -7.081664     -6.868337     13.086093
  C      -7.436005     -8.151028     13.538573
  C      -8.406145     -8.321734     14.524962
  C      -9.045935     -7.213221     15.084596
  C      -8.705546     -5.931287     14.645188
  C      -7.736387     -5.761924     13.657236
  C      -5.905149     -7.610064     10.993674
  C      -4.953880     -7.416017      9.993181
  H       0.331082     -3.396927      1.681473
  H      -0.006155     -1.929717      0.734119
  H      -0.491193     -3.512893      0.100873
  H      -1.599844     -2.037235      2.558714
  H      -3.777330     -2.187203      1.372326
  H      -2.951872     -2.723677     -0.098484
  H      -1.774951     -0.577955     -0.305394
  H      -2.179840     -0.147889      1.364184
  H      -4.713033      0.058866      1.954514
  H      -6.807853      1.131680      1.213409
  H      -6.565909      3.142194     -2.800725
  H      -8.684823      4.172339     -3.557888
  H     -10.846263      3.525044     -2.493281
  H     -10.858255      1.820442     -0.672252
  H      -8.742180      0.766643      0.060971
  H      -5.329363      1.214418     -2.832718
  H      -3.221830      0.168008     -2.079367
  H      -8.037083     -2.976827      2.270959
  H      -6.635010     -2.002401      1.750426
  H      -7.808926     -1.341071      2.913445
  H      -5.787608     -1.977182      4.125357
  H      -7.985579     -4.056612      4.622795
  H      -8.041275     -2.391227      5.183907
  H      -6.201183     -2.717271      6.722815
  H      -5.646263     -4.143751      5.854398
  H      -7.518116     -6.117106      5.712771
  H      -8.682072     -7.639241      7.249001
  H      -8.531706     -9.022442      8.944962
  H      -9.697211    -10.570842     10.478234
  H     -11.107998     -9.676802     12.332919
  H     -11.344018     -7.211327     12.615215
  H     -10.220681     -5.664896     11.052599
  H      -8.330840     -4.720211     10.398641
  H      -7.206934     -3.179394      8.837130
  H      -0.676377     -4.233107      6.179356
  H      -0.928497     -4.173159      7.943364
  H      -0.976378     -5.731527      7.090248
  H      -2.908033     -3.382665      6.672660
  H      -3.786640     -4.030376      8.615440
  H      -4.627621     -5.178194      7.594266
  H      -2.146852     -5.774463      9.306700
  H      -2.974269     -6.977402      8.314658
  H      -3.593984     -4.506533     11.089675
  H      -5.270761     -4.843803     12.863340
  H      -6.931299     -9.024173     13.121050
  H      -8.663223     -9.328259     14.860356
  H      -9.806070     -7.347162     15.856216
  H      -9.205455     -5.057394     15.067452
  H      -7.497630     -4.757505     13.302416
  H      -6.572543     -8.471731     10.940827
  H      -4.874968     -8.141152      9.179240
  N      -3.270764     -2.225203      4.429120
  N      -2.327277     -1.511941      5.077648
  H      -1.375455     -1.905495      5.092251
  H      -2.332810     -0.510473      4.877916
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792703195520
  N      -2.225610     -3.985671      2.376249
  C      -2.220496     -5.164824      1.514711
  C      -2.684243     -6.382259      2.301288
  N      -3.913907     -6.066824      3.057762
  C      -5.121007     -5.984021      2.208510
  C      -6.156515     -5.075734      2.858629
  N      -5.513599     -3.863173      3.363931
  Mo     -3.595917     -3.945915      3.860163
  N      -3.175179     -5.023397      5.484624
  C      -3.136960     -6.476670      5.360063
  C      -4.091887     -6.916925      4.254255
  H      -3.463549     -6.967888      6.293671
  H      -2.111896     -6.851137      5.157570
  H      -5.124071     -6.772179      4.603976
  H      -3.959729     -7.986481      4.003360
  H      -6.929676     -4.840873      2.106204
  H      -6.679505     -5.621587      3.670021
  H      -4.812000     -5.544886      1.249857
  H      -5.540349     -6.987836      2.004633
  H      -1.207760     -5.385065      1.128959
  H      -2.861391     -5.023922      0.618752
  H      -1.912603     -6.645488      3.037934
  H      -2.837248     -7.254315      1.638057
  C      -0.403600     -2.911064      1.016739
  C      -1.747500     -2.750503      1.735317
  C      -2.825293     -2.128898      0.826407
  C      -2.560591     -0.659002      0.460109
  C      -3.812432      0.034338     -0.008213
  C      -4.841474      0.319453      0.903600
  C      -6.029089      0.912028      0.487194
  C      -6.238470      1.248385     -0.862881
  C      -7.505078      1.870773     -1.305566
  C      -7.523031      2.822861     -2.340755
  C      -8.718435      3.407616     -2.757696
  C      -9.925523      3.054373     -2.148892
  C      -9.923950      2.110327     -1.118781
  C      -8.728286      1.525675     -0.702605
  C      -5.205453      0.969243     -1.772894
  C      -4.017374      0.372245     -1.351650
  C      -7.268144     -2.248707      2.602216
  C      -6.436042     -2.787366      3.772164
  C      -7.345827     -3.213189      4.941598
  C      -6.552972     -3.615482      6.192591
  C      -7.286457     -4.518589      7.146371
  C      -7.707201     -5.793743      6.735618
  C      -8.357424     -6.661121      7.606889
  C      -8.612460     -6.296286      8.941251
  C      -9.299204     -7.221666      9.868141
  C      -9.173118     -8.615780      9.727287
  C      -9.822540     -9.489768     10.598677
  C     -10.611646     -8.990755     11.637670
  C     -10.743236     -7.609715     11.794385
  C     -10.096703     -6.737587     10.920598
  C      -8.182921     -5.025039      9.356664
  C      -7.537073     -4.157008      8.476425
  C      -1.242218     -4.675653      7.015800
  C      -2.743227     -4.468646      6.774471
  C      -3.626028     -4.914330      7.973962
  C      -3.126237     -6.051649      8.884117
  C      -4.109870     -6.301894      9.998360
  C      -4.247998     -5.383691     11.050358
  C      -5.202345     -5.566520     12.046817
  C      -6.058849     -6.681969     12.035855
  C      -7.085996     -6.864913     13.083970
  C      -7.441827     -8.146992     13.537142
  C      -8.411902     -8.315969     14.524006
  C      -9.050295     -7.206382     15.083119
  C      -8.708938     -5.925015     14.642591
  C      -7.739494     -5.757349     13.654397
  C      -5.910844     -7.607947     10.991248
  C      -4.958452     -7.416202      9.991323
  H       0.333528     -3.393959      1.675391
  H      -0.007323     -1.926256      0.729837
  H      -0.493971     -3.509649      0.097744
  H      -1.595539     -2.034497      2.558783
  H      -3.776235     -2.183863      1.379244
  H      -2.956274     -2.724670     -0.092886
  H      -1.778325     -0.581395     -0.309866
  H      -2.177264     -0.145180      1.359379
  H      -4.705098      0.069670      1.959608
  H      -6.802114      1.140767      1.223367
  H      -6.582917      3.125334     -2.806095
  H      -8.706093      4.150899     -3.557204
  H     -10.860919      3.512292     -2.474369
  H     -10.861929      1.820207     -0.641571
  H      -8.741891      0.770071      0.085195
  H      -5.345033      1.198046     -2.831239
  H      -3.234339      0.154603     -2.082548
  H      -8.026337     -2.970986      2.263184
  H      -6.623023     -1.994074      1.749690
  H      -7.800736     -1.336839      2.911716
  H      -5.781088     -1.974818      4.125142
  H      -7.981457     -4.053370      4.616743
  H      -8.037525     -2.388278      5.178749
  H      -6.199514     -2.716408      6.720218
  H      -5.644574     -4.142756      5.851327
  H      -7.524947     -6.112340      5.705506
  H      -8.691203     -7.633791      7.240553
  H      -8.535966     -9.019436      8.938388
  H      -9.701671    -10.567371     10.472355
  H     -11.112775     -9.672943     12.326425
  H     -11.349452     -7.207477     12.607564
  H     -10.225012     -5.661391     11.044821
  H      -8.327271     -4.721388     10.394628
  H      -7.200190     -3.181179      8.834762
  H      -0.670415     -4.242418      6.181977
  H      -0.922882     -4.181029      7.945875
  H      -0.974317     -5.739689      7.093379
  H      -2.900006     -3.385384      6.675460
  H      -3.781710     -4.032896      8.617125
  H      -4.624401     -5.178495      7.594597
  H      -2.146386     -5.780884      9.308885
  H      -2.975613     -6.981509      8.315245
  H      -3.590769     -4.511135     11.091212
  H      -5.269338     -4.845557     12.863733
  H      -6.938546     -9.020921     13.119593
  H      -8.670039     -9.322030     14.860240
  H      -9.810414     -7.339030     15.855133
  H      -9.208243     -5.050305     15.064331
  H      -7.499574     -4.753416     13.298736
  H      -6.581012     -8.467244     10.937640
  H      -4.881195     -8.141163      9.176721
  N      -3.261566     -2.225984      4.434811
  N      -2.311010     -1.517759      5.078305
  H      -1.360300     -1.914634      5.086722
  H      -2.314694     -0.515953      4.881173
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792710383340
  N      -2.223117     -3.983752      2.376673
  C      -2.216411     -5.163642      1.515691
  C      -2.679375     -6.380915      2.302732
  N      -3.909553     -6.066277      3.058538
  C      -5.116277     -5.984508      2.208656
  C      -6.152603     -5.076707      2.858108
  N      -5.510517     -3.863498      3.363562
  Mo     -3.592994     -3.945223      3.861231
  N      -3.171460     -5.023708      5.485212
  C      -3.132246     -6.476716      5.359809
  C      -4.087573     -6.916706      4.254638
  H      -3.458022     -6.967956      6.293292
  H      -2.107631     -6.850534      5.156172
  H      -5.119096     -6.770845      4.605362
  H      -3.957099     -7.986467      4.003529
  H      -6.926241     -4.842433      2.106203
  H      -6.675060     -5.623162      3.669186
  H      -4.806687     -5.545864      1.250018
  H      -5.534651     -6.988725      2.005264
  H      -1.203671     -5.383167      1.130146
  H      -2.857227     -5.023769      0.619716
  H      -1.907678     -6.642361      3.039890
  H      -2.830926     -7.254060      1.640472
  C      -0.403758     -2.908284      1.014222
  C      -1.746589     -2.748368      1.735087
  C      -2.826264     -2.127889      0.827999
  C      -2.561074     -0.659324      0.456833
  C      -3.813526      0.034011     -0.010052
  C      -4.837379      0.327453      0.904981
  C      -6.025832      0.919863      0.490468
  C      -6.241407      1.247299     -0.860827
  C      -7.509191      1.868970     -1.301073
  C      -7.531388      2.813707     -2.342838
  C      -8.728141      3.397513     -2.757102
  C      -9.932381      3.050791     -2.138918
  C      -9.926589      2.113874     -1.102312
  C      -8.729622      1.530051     -0.688911
  C      -5.213411      0.959841     -1.774134
  C      -4.024246      0.363390     -1.354628
  C      -7.264083     -2.248690      2.600662
  C      -6.433468     -2.787784      3.771156
  C      -7.343971     -3.214620      4.939553
  C      -6.551858     -3.617059      6.191060
  C      -7.286437     -4.519414      7.144630
  C      -7.710576     -5.793182      6.732999
  C      -8.362254     -6.659650      7.604276
  C      -8.615360     -6.295290      8.939176
  C      -9.303658     -7.219565      9.866036
  C      -9.178196     -8.613882      9.725762
  C      -9.828164     -9.487185     10.597402
  C     -10.617448     -8.987263     11.635743
  C     -10.748763     -7.605917     11.791579
  C     -10.101380     -6.734488     10.917754
  C      -8.181974     -5.025628      9.355467
  C      -7.534518     -4.158592      8.475560
  C      -1.238190     -4.677958      7.017424
  C      -2.738911     -4.469597      6.774939
  C      -3.622629     -4.914693      7.974377
  C      -3.123899     -6.052108      8.885314
  C      -4.109361     -6.302150      9.998123
  C      -4.246211     -5.385274     11.051484
  C      -5.201724     -5.567309     12.047005
  C      -6.060681     -6.680638     12.033647
  C      -7.088341     -6.863422     13.081144
  C      -7.445597     -8.145544     13.532855
  C      -8.415959     -8.314490     14.519238
  C      -9.053418     -7.204798     15.079070
  C      -8.710816     -5.923417     14.639884
  C      -7.740888     -5.755716     13.652299
  C      -5.913825     -7.605280     10.987789
  C      -4.960275     -7.414369      9.988734
  H       0.335124     -3.390654      1.671202
  H      -0.009129     -1.923263      0.725995
  H      -0.495848     -3.507753      0.095961
  H      -1.593317     -2.032021      2.558020
  H      -3.775824     -2.180336      1.383298
  H      -2.960224     -2.725926     -0.089362
  H      -1.780704     -0.585049     -0.315364
  H      -2.174929     -0.143095      1.353417
  H      -4.696461      0.084207      1.961923
  H      -6.794393      1.155468      1.229204
  H      -6.593664      3.111623     -2.815265
  H      -8.719078      4.135258     -3.561754
  H     -10.868917      3.508377     -2.462021
  H     -10.862330      1.828837     -0.617507
  H      -8.740219      0.779910      0.104189
  H      -5.357729      1.181709     -2.833332
  H      -3.245305      0.139285     -2.088032
  H      -8.020572     -2.971305      2.258919
  H      -6.617804     -1.991583      1.749999
  H      -7.798431     -1.338281      2.910735
  H      -5.778663     -1.975440      4.124988
  H      -7.978493     -4.055381      4.614086
  H      -8.036736     -2.390525      5.175895
  H      -6.199073     -2.717578      6.718442
  H      -5.643328     -4.144231      5.850299
  H      -7.530125     -6.111491      5.702401
  H      -8.698838     -7.630974      7.237443
  H      -8.540986     -9.018388      8.937378
  H      -9.707494    -10.565033     10.471904
  H     -11.118910     -9.668980     12.324666
  H     -11.355261     -7.203025     12.604179
  H     -10.228902     -5.658033     11.041386
  H      -8.324707     -4.722608     10.394104
  H      -7.194829     -3.183892      8.834704
  H      -0.665729     -4.245409      6.183564
  H      -0.918787     -4.183919      7.947837
  H      -0.971035     -5.742301      7.095349
  H      -2.894669     -3.386121      6.676137
  H      -3.778676     -4.033139      8.617439
  H      -4.620996     -5.178410      7.594437
  H      -2.144532     -5.781426      9.311732
  H      -2.972851     -6.982338      8.316623
  H      -3.586720     -4.514200     11.094117
  H      -5.267643     -4.847433     12.865140
  H      -6.943613     -9.019452     13.114122
  H      -8.675414     -9.320549     14.854241
  H      -9.813866     -7.337486     15.850638
  H      -9.209532     -5.048718     15.062254
  H      -7.499854     -4.751720     13.297642
  H      -6.585660     -8.463337     10.932778
  H      -4.883983     -8.138311      9.173055
  N      -3.258044     -2.226242      4.438475
  N      -2.304717     -1.522471      5.082589
  H      -1.354558     -1.920453      5.087869
  H      -2.308350     -0.519336      4.890958
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792715257146
  N      -2.219717     -3.981955      2.377751
  C      -2.212954     -5.162345      1.516790
  C      -2.675921     -6.379282      2.304153
  N      -3.906456     -6.064604      3.059505
  C      -5.112882     -5.982580      2.209054
  C      -6.148980     -5.073672      2.857483
  N      -5.506273     -3.861062      3.363996
  Mo     -3.589300     -3.944022      3.862899
  N      -3.167411     -5.024189      5.486417
  C      -3.128870     -6.477017      5.359860
  C      -4.085416     -6.915364      4.255223
  H      -3.454119     -6.968650      6.293132
  H      -2.104952     -6.851221      5.154731
  H      -5.116304     -6.767316      4.606725
  H      -3.957432     -7.985399      4.003994
  H      -6.921775     -4.838498      2.104890
  H      -6.672655     -5.620149      3.667749
  H      -4.802361     -5.545573      1.249910
  H      -5.532138     -6.986609      2.006725
  H      -1.200427     -5.382165      1.130460
  H      -2.854449     -5.022339      0.621061
  H      -1.904318     -6.639750      3.041953
  H      -2.826584     -7.253139      1.642560
  C      -0.402630     -2.906628      1.011828
  C      -1.744098     -2.746752      1.735326
  C      -2.825873     -2.126961      0.830278
  C      -2.561476     -0.658966      0.456150
  C      -3.815217      0.033088     -0.009468
  C      -4.834933      0.332534      0.908092
  C      -6.024772      0.923171      0.494983
  C      -6.245886      1.242554     -0.857365
  C      -7.515053      1.862650     -1.295684
  C      -7.541279      2.801657     -2.342415
  C      -8.739546      3.384124     -2.754341
  C      -9.941205      3.041532     -2.129124
  C      -9.931404      2.109999     -1.087749
  C      -8.732980      1.527643     -0.676526
  C      -5.222017      0.949098     -1.773345
  C      -4.031351      0.354530     -1.355096
  C      -7.258152     -2.244924      2.600195
  C      -6.428949     -2.784867      3.771218
  C      -7.340143     -3.211701      4.939113
  C      -6.548790     -3.615535      6.190767
  C      -7.284848     -4.517352      7.143762
  C      -7.713235     -5.788986      6.730434
  C      -8.366150     -6.655177      7.601110
  C      -8.616664     -6.292490      8.936801
  C      -9.306879     -7.216321      9.862648
  C      -9.183265     -8.610658      9.721064
  C      -9.835220     -9.483798     10.591462
  C     -10.624764     -8.983667     11.629641
  C     -10.754137     -7.602309     11.786725
  C     -10.104636     -6.731006     10.914221
  C      -8.179287     -5.024797      9.354873
  C      -7.530152     -4.158225      8.475749
  C      -1.233421     -4.682066      7.019037
  C      -2.733578     -4.471173      6.776117
  C      -3.618620     -4.915222      7.975330
  C      -3.122080     -6.053684      8.885756
  C      -4.108926     -6.303637      9.997367
  C      -4.244347     -5.388312     11.052122
  C      -5.200838     -5.569652     12.046755
  C      -6.062072     -6.681248     12.031180
  C      -7.090584     -6.863030     13.077991
  C      -7.450643     -8.144842     13.528368
  C      -8.421915     -8.312737     14.514064
  C      -9.057435     -7.202264     15.074470
  C      -8.712077     -5.921205     14.636602
  C      -7.741186     -5.754521     13.649791
  C      -5.916316     -7.604796     10.983971
  C      -4.961982     -7.414215      9.985731
  H       0.338235     -3.388148      1.666973
  H      -0.009772     -1.921655      0.721810
  H      -0.496684     -3.507172      0.094619
  H      -1.589077     -2.030216      2.557835
  H      -3.774173     -2.178212      1.387958
  H      -2.962269     -2.726422     -0.085895
  H      -1.782549     -0.586016     -0.317759
  H      -2.173835     -0.141031      1.351166
  H      -4.689751      0.095410      1.965886
  H      -6.789816      1.163755      1.235617
  H      -6.605364      3.096070     -2.820985
  H      -8.733568      4.117464     -3.563029
  H     -10.878806      3.497977     -2.450638
  H     -10.865084      1.828065     -0.597369
  H      -8.740567      0.781682      0.120510
  H      -5.370650      1.164898     -2.833213
  H      -3.255754      0.125793     -2.090529
  H      -8.013966     -2.967546      2.256859
  H      -6.610844     -1.986563      1.750598
  H      -7.793205     -1.335033      2.910489
  H      -5.773527     -1.973125      4.125530
  H      -7.974860     -4.052023      4.613015
  H      -8.032636     -2.387433      5.175244
  H      -6.195836     -2.716328      6.718473
  H      -5.640606     -4.143353      5.850168
  H      -7.535266     -6.105892      5.699242
  H      -8.705821     -7.624875      7.233152
  H      -8.546153     -9.015430      8.932617
  H      -9.715988    -10.561681     10.465101
  H     -11.127962     -9.665307     12.317486
  H     -11.360921     -7.199284     12.599231
  H     -10.230427     -5.654434     11.038806
  H      -8.320094     -4.723215     10.394352
  H      -7.187354     -3.185207      8.836351
  H      -0.660250     -4.250611      6.184998
  H      -0.913245     -4.188899      7.949607
  H      -0.967877     -5.746862      7.097092
  H      -2.887246     -3.387410      6.677753
  H      -3.773707     -4.033856      8.618775
  H      -4.617302     -5.177025      7.594992
  H      -2.143259     -5.784257      9.313405
  H      -2.971729     -6.983488      8.316690
  H      -3.582446     -4.519357     11.096634
  H      -5.265540     -4.851056     12.866062
  H      -6.950332     -9.019330     13.108857
  H      -8.683715     -9.318599     14.847859
  H      -9.818713     -7.334148     15.845418
  H      -9.209454     -5.045898     15.059405
  H      -7.498010     -4.750659     13.296148
  H      -6.589647     -8.461465     10.927392
  H      -4.886813     -8.136890      9.169009
  N      -3.252899     -2.226195      4.442659
  N      -2.296938     -1.524105      5.084488
  H      -1.347046     -1.922790      5.085365
  H      -2.301245     -0.520572      4.894845
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792720014862
  N      -2.216996     -3.979983      2.378154
  C      -2.210397     -5.160567      1.517432
  C      -2.672862     -6.377563      2.304736
  N      -3.903550     -6.063556      3.060109
  C      -5.110040     -5.981720      2.209790
  C      -6.145783     -5.071997      2.857988
  N      -5.502836     -3.859792      3.364899
  Mo     -3.586067     -3.943216      3.863879
  N      -3.163751     -5.024666      5.487058
  C      -3.124897     -6.477287      5.359485
  C      -4.082395     -6.914859      4.255326
  H      -3.448942     -6.969823      6.292644
  H      -2.101214     -6.851033      5.152729
  H      -5.112987     -6.766127      4.607357
  H      -3.955127     -7.984925      4.003858
  H      -6.918118     -4.836253      2.104907
  H      -6.669906     -5.618700      3.667983
  H      -4.799423     -5.546368      1.249819
  H      -5.530188     -6.985706      2.008881
  H      -1.198431     -5.380286      1.130273
  H      -2.852484     -5.020408      0.622357
  H      -1.901321     -6.637181      3.042911
  H      -2.822523     -7.251810      1.643478
  C      -0.401501     -2.904618      1.009932
  C      -1.741973     -2.744869      1.735116
  C      -2.825216     -2.125645      0.831407
  C      -2.561254     -0.658248      0.454450
  C      -3.816170      0.032637     -0.009939
  C      -4.831208      0.339677      0.910237
  C      -6.022312      0.928880      0.498593
  C      -6.249300      1.239020     -0.854895
  C      -7.519690      1.857825     -1.291446
  C      -7.549591      2.790227     -2.343877
  C      -8.748907      3.371388     -2.754139
  C      -9.948074      3.034262     -2.121319
  C      -9.934787      2.109379     -1.074021
  C      -8.735220      1.528182     -0.664667
  C      -5.230242      0.937818     -1.773696
  C      -4.038280      0.344740     -1.356782
  C      -7.254062     -2.243304      2.600697
  C      -6.425649     -2.783681      3.772097
  C      -7.337091     -3.210741      4.939626
  C      -6.546070     -3.615310      6.191269
  C      -7.283216     -4.516563      7.144094
  C      -7.715360     -5.786514      6.729474
  C      -8.369686     -6.652116      7.599805
  C      -8.618224     -6.290362      8.936202
  C      -9.310781     -7.213465      9.861084
  C      -9.189737     -8.607968      9.718488
  C      -9.844318     -9.480519     10.587473
  C     -10.633887     -8.979616     11.625200
  C     -10.760610     -7.598158     11.783349
  C     -10.108491     -6.727368     10.912246
  C      -8.176649     -5.024670      9.355625
  C      -7.525892     -4.158712      8.476943
  C      -1.229267     -4.684124      7.019599
  C      -2.729046     -4.472120      6.776724
  C      -3.614814     -4.915499      7.975730
  C      -3.118903     -6.054151      8.886251
  C      -4.106886     -6.304505      9.996828
  C      -4.241424     -5.390820     11.053192
  C      -5.198768     -5.572337     12.046855
  C      -6.062174     -6.682238     12.028594
  C      -7.091830     -6.863392     13.074315
  C      -7.455423     -8.144974     13.522603
  C      -8.428168     -8.311948     14.507006
  C      -9.061565     -7.200732     15.068223
  C      -8.712631     -5.919917     14.632493
  C      -7.740260     -5.754158     13.647025
  C      -5.917540     -7.603800     10.979666
  C      -4.961953     -7.413390      9.982557
  H       0.340954     -3.384760      1.664255
  H      -0.010283     -1.919558      0.717944
  H      -0.496650     -3.506561      0.093765
  H      -1.586088     -2.028217      2.557410
  H      -3.772266     -2.175453      1.391314
  H      -2.963996     -2.726641     -0.083350
  H      -1.783752     -0.586607     -0.321018
  H      -2.172271     -0.138917      1.348086
  H      -4.681242      0.109834      1.968969
  H      -6.783505      1.175715      1.241085
  H      -6.615687      3.080550     -2.828285
  H      -8.745721      4.099635     -3.567406
  H     -10.886490      3.489771     -2.441513
  H     -10.866598      1.831760     -0.577450
  H      -8.740088      0.787343      0.137152
  H      -5.383665      1.146391     -2.834314
  H      -3.266503      0.110044     -2.094383
  H      -8.008579     -2.966519      2.255989
  H      -6.606152     -1.983313      1.752161
  H      -7.790587     -1.334377      2.911023
  H      -5.769974     -1.972223      4.126752
  H      -7.971701     -4.050851      4.612986
  H      -8.029512     -2.386575      5.175802
  H      -6.193044     -2.716204      6.719042
  H      -5.638007     -4.143509      5.850869
  H      -7.539020     -6.102811      5.697657
  H      -8.712092     -7.620632      7.231037
  H      -8.552832     -9.013376      8.930137
  H      -9.727077    -10.558547     10.460358
  H     -11.139170     -9.660830     12.311919
  H     -11.367143     -7.194614     12.595656
  H     -10.231947     -5.650610     11.037655
  H      -8.315141     -4.724501     10.395646
  H      -7.179949     -3.187386      8.838662
  H      -0.655793     -4.252801      6.185586
  H      -0.908776     -4.191677      7.950418
  H      -0.964325     -5.749059      7.097417
  H      -2.881689     -3.388251      6.678604
  H      -3.769770     -4.034008      8.618998
  H      -4.613523     -5.176574      7.595083
  H      -2.140852     -5.784422      9.315232
  H      -2.967847     -6.983800      8.317156
  H      -3.577659     -4.523332     11.099826
  H      -5.262613     -4.855214     12.867556
  H      -6.956645     -9.020070     13.102398
  H      -8.692792     -9.317697     14.838988
  H      -9.824127     -7.331900     15.838045
  H      -9.208387     -5.044014     15.055874
  H      -7.494363     -4.750370     13.295022
  H      -6.591980     -8.459292     10.921149
  H      -4.887110     -8.135148      9.164728
  N      -3.250201     -2.225979      4.446295
  N      -2.293698     -1.525222      5.088739
  H      -1.343780     -1.923218      5.086681
  H      -2.299030     -0.521062      4.902380
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792724709921
  N      -2.213201     -3.978064      2.378621
  C      -2.208315     -5.158559      1.517669
  C      -2.670395     -6.375609      2.305089
  N      -3.900914     -6.061799      3.061195
  C      -5.107690     -5.979391      2.211204
  C      -6.142080     -5.067589      2.858783
  N      -5.497920     -3.856454      3.366235
  Mo     -3.581475     -3.941869      3.865211
  N      -3.159771     -5.024777      5.488203
  C      -3.121377     -6.477222      5.359889
  C      -4.079706     -6.913845      4.255912
  H      -3.444456     -6.970611      6.292912
  H      -2.097882     -6.850864      5.151986
  H      -5.110286     -6.764796      4.608124
  H      -3.952608     -7.983788      4.003952
  H      -6.912893     -4.830655      2.104613
  H      -6.667686     -5.613507      3.668229
  H      -4.796910     -5.546377      1.250194
  H      -5.529768     -6.982981      2.012068
  H      -1.197009     -5.378796      1.128724
  H      -2.851817     -5.017612      0.623523
  H      -1.898571     -6.635124      3.043225
  H      -2.819982     -7.249791      1.643708
  C      -0.399553     -2.903068      1.007556
  C      -1.738710     -2.743100      1.734757
  C      -2.823429     -2.124283      0.832414
  C      -2.559965     -0.657613      0.452029
  C      -3.816517      0.031348     -0.010566
  C      -4.825216      0.348343      0.913148
  C      -6.018318      0.935055      0.503704
  C      -6.253632      1.232432     -0.851157
  C      -7.526015      1.848954     -1.285246
  C      -7.561188      2.772028     -2.345731
  C      -8.762306      3.351500     -2.753326
  C      -9.957966      3.021707     -2.109991
  C      -9.939385      2.105581     -1.055127
  C      -8.738077      1.526340     -0.648215
  C      -5.241107      0.921076     -1.773756
  C      -4.047140      0.330601     -1.358912
  C      -7.247246     -2.238034      2.601634
  C      -6.420035     -2.779682      3.773467
  C      -7.332391     -3.206187      4.940441
  C      -6.542295     -3.612359      6.192112
  C      -7.280901     -4.513299      7.144268
  C      -7.718057     -5.781039      6.727522
  C      -8.373711     -6.646443      7.596946
  C      -8.618808     -6.286630      8.934340
  C      -9.314249     -7.209063      9.857666
  C      -9.197244     -8.603715      9.713238
  C      -9.855511     -9.475485     10.580136
  C     -10.644854     -8.973590     11.617520
  C     -10.767496     -7.592063     11.777569
  C     -10.111519     -6.721983     10.908595
  C      -8.172488     -5.023127      9.356029
  C      -7.520203     -4.157355      8.478235
  C      -1.224777     -4.686077      7.020816
  C      -2.724337     -4.472793      6.778170
  C      -3.610894     -4.915369      7.976738
  C      -3.115760     -6.054446      8.887109
  C      -4.104826     -6.305507      9.996530
  C      -4.238155     -5.394286     11.055104
  C      -5.196703     -5.576061     12.047512
  C      -6.062736     -6.683918     12.025718
  C      -7.093654     -6.865190     13.070010
  C      -7.460833     -8.146810     13.514982
  C      -8.435088     -8.313676     14.497717
  C      -9.066516     -7.202230     15.060584
  C      -8.714119     -5.921329     14.628119
  C      -7.740286     -5.755697     13.644299
  C      -5.918928     -7.603660     10.974682
  C      -4.962194     -7.412570      9.978915
  H       0.344522     -3.381645      1.661176
  H      -0.009809     -1.918071      0.713327
  H      -0.495924     -3.506459      0.092469
  H      -1.581881     -2.026284      2.556784
  H      -3.768904     -2.172335      1.395017
  H      -2.965149     -2.727129     -0.080545
  H      -1.784455     -0.587386     -0.325452
  H      -2.169314     -0.136594      1.343897
  H      -4.668449      0.128459      1.972985
  H      -6.774419      1.190142      1.248667
  H      -6.629743      3.056273     -2.838956
  H      -8.763213      4.072595     -3.572970
  H     -10.897765      3.475749     -2.428272
  H     -10.868318      1.833188     -0.550857
  H      -8.738807      0.792324      0.159817
  H      -5.401357      1.119644     -2.835264
  H      -3.280525      0.088015     -2.099369
  H      -8.000976     -2.961230      2.255486
  H      -6.598622     -1.976879      1.754165
  H      -7.784602     -1.329653      2.911933
  H      -5.763696     -1.969005      4.128783
  H      -7.967849     -4.045194      4.612865
  H      -8.023710     -2.381291      5.176997
  H      -6.188521     -2.713962      6.720511
  H      -5.634642     -4.141418      5.851804
  H      -7.544735     -6.095658      5.694891
  H      -8.720298     -7.613006      7.226864
  H      -8.561097     -9.009774      8.924711
  H      -9.741578    -10.553636     10.451506
  H     -11.153387     -9.654200     12.302458
  H     -11.373852     -7.187788     12.589688
  H     -10.231742     -5.645011     11.035333
  H      -8.308860     -4.724437     10.397022
  H      -7.170899     -3.187627      8.841722
  H      -0.650925     -4.255197      6.186882
  H      -0.903979     -4.193686      7.951628
  H      -0.960417     -5.751185      7.098660
  H      -2.875796     -3.388728      6.680378
  H      -3.765355     -4.033675      8.619837
  H      -4.609617     -5.175554      7.595684
  H      -2.138489     -5.784444      9.317545
  H      -2.963822     -6.983758      8.317739
  H      -3.572344     -4.528581     11.104544
  H      -5.259514     -4.861033     12.870067
  H      -6.963699     -9.021994     13.093421
  H      -8.702531     -9.319499     14.826922
  H      -9.830362     -7.333310     15.828990
  H      -9.208353     -5.045192     15.052663
  H      -7.491737     -4.751758     13.294827
  H      -6.594334     -8.458334     10.913706
  H      -4.888174     -8.132323      9.159624
  N      -3.244915     -2.225611      4.450806
  N      -2.288046     -1.525967      5.093785
  H      -1.337789     -1.922901      5.088429
  H      -2.294251     -0.521138      4.911222
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792728952913
  N      -2.207990     -3.976457      2.378538
  C      -2.204388     -5.156595      1.517561
  C      -2.666071     -6.374070      2.304638
  N      -3.896326     -6.060793      3.061469
  C      -5.103509     -5.977720      2.212164
  C      -6.136773     -5.064335      2.859716
  N      -5.491196     -3.853874      3.366820
  Mo     -3.575176     -3.941150      3.865860
  N      -3.154363     -5.025100      5.488739
  C      -3.116337     -6.477521      5.359795
  C      -4.074709     -6.913713      4.255596
  H      -3.438882     -6.971782      6.292630
  H      -2.092687     -6.851031      5.151552
  H      -5.105595     -6.765537      4.607521
  H      -3.946549     -7.983325      4.002841
  H      -6.906970     -4.826595      2.104895
  H      -6.663224     -5.609318      3.669522
  H      -4.793086     -5.545977      1.250431
  H      -5.526946     -6.981053      2.014319
  H      -1.193676     -5.376917      1.127834
  H      -2.848381     -5.015151      0.624182
  H      -1.894140     -6.634031      3.042344
  H      -2.815869     -7.247687      1.642677
  C      -0.397077     -2.900278      1.004596
  C      -1.734918     -2.741077      1.734128
  C      -2.821656     -2.122617      0.833664
  C      -2.559460     -0.656266      0.451052
  C      -3.818032      0.030519     -0.009142
  C      -4.820944      0.355272      0.918117
  C      -6.016445      0.938893      0.511311
  C      -6.260020      1.225125     -0.844463
  C      -7.534838      1.838433     -1.275929
  C      -7.575865      2.753225     -2.343393
  C      -8.778999      3.330012     -2.748595
  C      -9.970912      3.005824     -2.095643
  C      -9.946591      2.097979     -1.033718
  C      -8.743206      1.521390     -0.629289
  C      -5.253407      0.905948     -1.770740
  C      -4.057071      0.318705     -1.358503
  C      -7.238388     -2.233392      2.601893
  C      -6.412216     -2.776106      3.773970
  C      -7.325657     -3.201463      4.940426
  C      -6.536784     -3.609678      6.192108
  C      -7.277335     -4.509996      7.143450
  C      -7.719590     -5.775310      6.724831
  C      -8.378093     -6.639518      7.593369
  C      -8.620944     -6.280873      8.931675
  C      -9.319624     -7.202217      9.853603
  C      -9.206921     -8.597116      9.707866
  C      -9.868907     -9.467629     10.573108
  C     -10.657736     -8.964138     11.610111
  C     -10.775906     -7.582397     11.771608
  C     -10.116130     -6.713540     10.904328
  C      -8.169058     -5.020261      9.355249
  C      -7.514086     -4.155529      8.478243
  C      -1.219584     -4.689010      7.021934
  C      -2.718918     -4.474096      6.779298
  C      -3.606414     -4.916340      7.977154
  C      -3.112648     -6.056163      8.887194
  C      -4.102730     -6.307478      9.995580
  C      -4.234631     -5.398427     11.056150
  C      -5.194576     -5.580082     12.047251
  C      -6.063624     -6.685583     12.022040
  C      -7.096559     -6.866147     13.064562
  C      -7.468192     -8.147626     13.506425
  C      -8.444739     -8.313615     14.487153
  C      -9.073822     -7.201468     15.051322
  C      -8.716760     -5.920707     14.622095
  C      -7.740839     -5.755947     13.640145
  C      -5.921139     -7.603411     10.969126
  C      -4.962821     -7.412517      9.974816
  H       0.348554     -3.377898      1.657123
  H      -0.008561     -1.915185      0.709350
  H      -0.494489     -3.503797      0.089818
  H      -1.577500     -2.024411      2.556194
  H      -3.765532     -2.169932      1.399074
  H      -2.966147     -2.726551     -0.078143
  H      -1.786001     -0.586386     -0.328540
  H      -2.167193     -0.134070      1.341570
  H      -4.657470      0.143766      1.978636
  H      -6.768020      1.200306      1.258638
  H      -6.647265      3.033111     -2.844126
  H      -8.784464      4.044748     -3.573742
  H     -10.912369      3.457901     -2.411851
  H     -10.872827      1.830185     -0.521625
  H      -8.739390      0.793842      0.184608
  H      -5.420391      1.095807     -2.832793
  H      -3.295144      0.069920     -2.101659
  H      -7.991687     -2.956422      2.254552
  H      -6.589105     -1.971496      1.755199
  H      -7.776226     -1.325266      2.912223
  H      -5.755236     -1.966202      4.129716
  H      -7.962845     -4.038794      4.612024
  H      -8.015125     -2.375150      5.177583
  H      -6.181468     -2.712405      6.721377
  H      -5.629760     -4.140000      5.851885
  H      -7.547838     -6.089015      5.691305
  H      -8.728809     -7.604174      7.222087
  H      -8.571296     -9.004244      8.919407
  H      -9.758399    -10.546031     10.443398
  H     -11.169481     -9.643752     12.293598
  H     -11.381861     -7.176906     12.583443
  H     -10.232918     -5.636291     11.032018
  H      -8.303135     -4.723278     10.396779
  H      -7.160390     -3.188181      8.843066
  H      -0.645047     -4.258651      6.188269
  H      -0.898559     -4.196550      7.952637
  H      -0.956192     -5.754254      7.099889
  H      -2.869154     -3.389878      6.682027
  H      -3.760232     -4.034740      8.620438
  H      -4.605093     -5.175589      7.595453
  H      -2.135904     -5.786466      9.318781
  H      -2.960182     -6.984949      8.317409
  H      -3.566833     -4.534449     11.108235
  H      -5.256372     -4.866786     12.871418
  H      -6.972574     -9.023479     13.084160
  H      -8.715627     -9.319391     14.813838
  H      -9.839400     -7.331893     15.818129
  H      -9.208882     -5.043987     15.047628
  H      -7.488680     -4.752035     13.293165
  H      -6.598266     -8.456469     10.905686
  H      -4.889459     -8.131060      9.154250
  N      -3.237898     -2.225856      4.454564
  N      -2.279093     -1.528479      5.097252
  H      -1.328772     -1.925216      5.087115
  H      -2.285411     -0.523152      4.918416
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792731975073
  N      -2.204232     -3.975523      2.378171
  C      -2.202473     -5.155127      1.516612
  C      -2.663305     -6.373068      2.303741
  N      -3.893009     -6.060218      3.061736
  C      -5.100678     -5.976449      2.213340
  C      -6.132969     -5.061902      2.860922
  N      -5.486180     -3.851859      3.367491
  Mo     -3.570244     -3.940709      3.866275
  N      -3.150340     -5.025138      5.489081
  C      -3.112817     -6.477521      5.359990
  C      -4.070696     -6.913764      4.255460
  H      -3.435432     -6.971940      6.292758
  H      -2.089055     -6.851240      5.152134
  H      -5.101897     -6.767013      4.607115
  H      -3.941098     -7.982970      4.001860
  H      -6.902695     -4.823667      2.105842
  H      -6.660053     -5.605722      3.671011
  H      -4.790802     -5.545067      1.251341
  H      -5.524805     -6.979585      2.016100
  H      -1.192205     -5.375555      1.125294
  H      -2.847827     -5.013230      0.624162
  H      -1.890669     -6.633664      3.040470
  H      -2.814010     -7.246021      1.641072
  C      -0.395468     -2.898349      1.002483
  C      -1.732500     -2.739657      1.733459
  C      -2.820396     -2.121533      0.834089
  C      -2.558799     -0.655421      0.450032
  C      -3.818644      0.030008     -0.008400
  C      -4.816611      0.361717      0.921759
  C      -6.014026      0.943042      0.517229
  C      -6.264612      1.219740     -0.839206
  C      -7.541581      1.830307     -1.268524
  C      -7.587513      2.737910     -2.341999
  C      -8.792480      3.312403     -2.745298
  C      -9.981347      2.993063     -2.084271
  C      -9.952189      2.092479     -1.016274
  C      -8.746947      1.518188     -0.613727
  C      -5.262910      0.893613     -1.768469
  C      -4.064630      0.308862     -1.358514
  C      -7.231424     -2.229405      2.602458
  C      -6.405903     -2.772952      3.774571
  C      -7.320227     -3.196978      4.940829
  C      -6.532331     -3.607140      6.192465
  C      -7.274391     -4.507173      7.142922
  C      -7.720216     -5.770767      6.722695
  C      -8.380567     -6.634465      7.590152
  C      -8.621707     -6.276954      8.929061
  C      -9.322995     -7.197640      9.849544
  C      -9.213528     -8.592625      9.702586
  C      -9.878932     -9.462311     10.566036
  C     -10.667915     -8.957847     11.602444
  C     -10.782657     -7.575988     11.765302
  C     -10.119571     -6.707942     10.899823
  C      -8.166405     -5.018055      9.354356
  C      -7.509656     -4.153815      8.478248
  C      -1.215961     -4.691491      7.022862
  C      -2.715107     -4.475167      6.780089
  C      -3.603085     -4.917396      7.977489
  C      -3.109999     -6.057446      8.887811
  C      -4.100881     -6.308653      9.995468
  C      -4.231529     -5.401061     11.057594
  C      -5.192516     -5.582593     12.047733
  C      -6.064030     -6.686146     12.019821
  C      -7.098661     -6.866236     13.060789
  C      -7.473670     -8.147693     13.499890
  C      -8.451802     -8.313227     14.479007
  C      -9.079125     -7.200690     15.044421
  C      -8.718582     -5.919923     14.618055
  C      -7.741073     -5.755633     13.637639
  C      -5.923008     -7.602220     10.965435
  C      -4.963392     -7.411838      9.972251
  H       0.350971     -3.375435      1.654539
  H      -0.007390     -1.913175      0.706687
  H      -0.493464     -3.501856      0.087696
  H      -1.574917     -2.023037      2.555518
  H      -3.763291     -2.168404      1.401080
  H      -2.966477     -2.726025     -0.077019
  H      -1.786694     -0.585883     -0.330909
  H      -2.165363     -0.132422      1.339520
  H      -4.647544      0.157142      1.982728
  H      -6.761781      1.210023      1.266487
  H      -6.661183      3.014017     -2.849091
  H      -8.801751      4.021457     -3.575347
  H     -10.924174      3.443125     -2.399102
  H     -10.876049      1.828274     -0.498229
  H      -8.739276      0.796115      0.205021
  H      -5.435592      1.075971     -2.830913
  H      -3.306637      0.054433     -2.103826
  H      -7.984830     -2.951988      2.254316
  H      -6.581736     -1.967293      1.756122
  H      -7.769128     -1.321212      2.913006
  H      -5.748262     -1.963747      4.130469
  H      -7.959443     -4.032656      4.612061
  H      -8.007740     -2.369038      5.178571
  H      -6.175504     -2.711000      6.722699
  H      -5.625914     -4.138564      5.852096
  H      -7.550215     -6.083142      5.688687
  H      -8.734354     -7.597708      7.217731
  H      -8.577797     -9.000376      8.914502
  H      -9.771067    -10.540836     10.435312
  H     -11.182477     -9.636838     12.284383
  H     -11.388601     -7.169775     12.576664
  H     -10.233842     -5.630581     11.028389
  H      -8.299397     -4.722136     10.396274
  H      -7.153268     -3.187751      8.844180
  H      -0.640846     -4.261676      6.189375
  H      -0.894726     -4.198841      7.953356
  H      -0.953579     -5.756826      7.101114
  H      -2.864475     -3.390879      6.683219
  H      -3.756752     -4.035791      8.620933
  H      -4.601622     -5.176520      7.595194
  H      -2.133513     -5.787667      9.320180
  H      -2.956792     -6.986125      8.317917
  H      -3.562258     -4.538277     11.111685
  H      -5.253366     -4.870631     12.873145
  H      -6.979369     -9.023982     13.076902
  H      -8.725365     -9.319005     14.803461
  H      -9.846089     -7.330773     15.809849
  H      -9.209295     -5.042757     15.044454
  H      -7.486161     -4.751659     13.292825
  H      -6.601989     -8.453508     10.900017
  H      -4.890831     -8.129378      9.150627
  N      -3.232138     -2.226233      4.457186
  N      -2.272327     -1.531378      5.101200
  H      -1.321945     -1.928249      5.088854
  H      -2.278455     -0.525478      4.926137
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792734393219
  N      -2.199747     -3.975124      2.377519
  C      -2.199121     -5.154553      1.515913
  C      -2.659910     -6.372618      2.302984
  N      -3.889050     -6.059638      3.061682
  C      -5.097075     -5.974928      2.213973
  C      -6.128647     -5.059274      2.861389
  N      -5.480385     -3.849722      3.367777
  Mo     -3.564603     -3.940329      3.866496
  N      -3.145540     -5.025142      5.489140
  C      -3.109049     -6.477645      5.359937
  C      -4.066547     -6.913620      4.255106
  H      -3.432402     -6.971694      6.292618
  H      -2.085406     -6.852187      5.152808
  H      -5.097905     -6.767711      4.606611
  H      -3.936315     -7.982561      4.000730
  H      -6.897889     -4.820181      2.105997
  H      -6.656836     -5.601927      3.671594
  H      -4.787529     -5.543419      1.251977
  H      -5.521675     -6.977848      2.016908
  H      -1.189256     -5.375283      1.124297
  H      -2.844679     -5.012570      0.623957
  H      -1.886942     -6.633943      3.038888
  H      -2.811635     -7.245059      1.639862
  C      -0.393375     -2.896836      0.999828
  C      -1.729603     -2.738777      1.732493
  C      -2.818869     -2.121024      0.834537
  C      -2.558394     -0.654750      0.450245
  C      -3.819639      0.029489     -0.006053
  C      -4.813182      0.366237      0.927010
  C      -6.012700      0.945039      0.525056
  C      -6.270017      1.213876     -0.831660
  C      -7.549480      1.820929     -1.258579
  C      -7.600886      2.722559     -2.336883
  C      -8.808105      3.293693     -2.738249
  C      -9.993752      2.976932     -2.070233
  C      -9.959068      2.082299     -0.997424
  C      -8.751561      1.511339     -0.596806
  C      -5.272545      0.882941     -1.763840
  C      -4.072074      0.300939     -1.356504
  C      -7.223347     -2.225002      2.602413
  C      -6.398369     -2.769222      3.774460
  C      -7.313528     -3.191142      4.940928
  C      -6.526809     -3.603814      6.192484
  C      -7.270876     -4.503404      7.141789
  C      -7.720030     -5.765306      6.719896
  C      -8.383029     -6.628111      7.586155
  C      -8.623112     -6.271593      8.925595
  C      -9.327150     -7.191492      9.844731
  C      -9.221030     -8.586594      9.696390
  C      -9.889017     -9.455552     10.558537
  C     -10.677397     -8.950198     11.594901
  C     -10.788830     -7.568115     11.759164
  C     -10.123022     -6.700833     10.895111
  C      -8.164386     -5.014548      9.352560
  C      -7.505295     -4.151061      8.477538
  C      -1.211786     -4.693881      7.024504
  C      -2.710935     -4.476325      6.780801
  C      -3.599743     -4.918912      7.977532
  C      -3.107968     -6.059640      8.887762
  C      -4.099892     -6.310511      9.994497
  C      -4.229288     -5.404215     11.057834
  C      -5.191722     -5.584728     12.046924
  C      -6.065676     -6.686161     12.016682
  C      -7.101848     -6.865629     13.056281
  C      -7.479829     -8.147068     13.492891
  C      -8.459498     -8.312217     14.470539
  C      -9.085254     -7.199395     15.037126
  C      -8.721688     -5.918605     14.613342
  C      -7.742753     -5.754664     13.634232
  C      -5.925553     -7.601542     10.961298
  C      -4.964779     -7.411803      9.969120
  H       0.353919     -3.373802      1.651000
  H      -0.005661     -1.911555      0.703798
  H      -0.492252     -3.500060      0.084916
  H      -1.571488     -2.022175      2.554453
  H      -3.761131     -2.168442      1.402552
  H      -2.965705     -2.725290     -0.076642
  H      -1.787507     -0.584824     -0.331915
  H      -2.163906     -0.131361      1.339021
  H      -4.638931      0.167093      1.988158
  H      -6.757058      1.215936      1.276289
  H      -6.676997      2.996728     -2.849423
  H      -8.821695      3.998147     -3.572142
  H     -10.938437      3.424509     -2.383338
  H     -10.880492      1.820184     -0.473933
  H      -8.739583      0.793848      0.225937
  H      -5.450596      1.059222     -2.826431
  H      -3.317524      0.042414     -2.103887
  H      -7.978250     -2.946262      2.254727
  H      -6.573545     -1.964408      1.755689
  H      -7.759186     -1.315690      2.912903
  H      -5.739650     -1.960823      4.130042
  H      -7.955607     -4.024729      4.612235
  H      -7.998371     -2.360987      5.179094
  H      -6.168241     -2.709054      6.723930
  H      -5.621304     -4.136609      5.851985
  H      -7.550811     -6.076812      5.685341
  H      -8.739851     -7.589694      7.212493
  H      -8.585733     -8.995010      8.908406
  H      -9.783731    -10.534254     10.426750
  H     -11.194182     -9.628664     12.275606
  H     -11.394501     -7.161166     12.570390
  H     -10.234719     -5.623287     11.024715
  H      -8.297098     -4.719368     10.394909
  H      -7.146363     -3.186251      8.844583
  H      -0.635851     -4.265064      6.191116
  H      -0.890577     -4.200535      7.954746
  H      -0.950365     -5.759501      7.103532
  H      -2.859533     -3.391794      6.684549
  H      -3.753140     -4.037642      8.621517
  H      -4.598178     -5.177567      7.594569
  H      -2.131511     -5.790577      9.320807
  H      -2.954736     -6.988108      8.317541
  H      -3.558387     -4.542929     11.113659
  H      -5.251730     -4.873725     12.873232
  H      -6.987030     -9.023650     13.069049
  H      -8.735523     -9.317969     14.792974
  H      -9.853413     -7.329234     15.801394
  H      -9.211045     -5.041141     15.040693
  H      -7.485395     -4.750624     13.291389
  H      -6.606451     -8.451420     10.894245
  H      -4.893324     -8.128126      9.146596
  N      -3.224674     -2.226896      4.459040
  N      -2.262497     -1.534109      5.101655
  H      -1.312437     -1.931626      5.086200
  H      -2.268258     -0.527897      4.928296
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792736044392
  N      -2.197900     -3.974546      2.377089
  C      -2.198028     -5.153724      1.514905
  C      -2.658555     -6.371932      2.301981
  N      -3.887287     -6.058951      3.061292
  C      -5.095528     -5.973633      2.214087
  C      -6.126736     -5.057730      2.861729
  N      -5.477797     -3.848539      3.368256
  Mo     -3.561941     -3.939975      3.866645
  N      -3.142904     -5.025152      5.488923
  C      -3.107129     -6.477667      5.359407
  C      -4.064631     -6.913153      4.254503
  H      -3.431196     -6.971274      6.292053
  H      -2.083751     -6.853017      5.152555
  H      -5.095888     -6.767477      4.606280
  H      -3.934532     -7.981996      3.999637
  H      -6.895846     -4.817987      2.106481
  H      -6.655414     -5.599985      3.671803
  H      -4.786241     -5.541591      1.252299
  H      -5.520170     -6.976401      2.016637
  H      -1.188339     -5.374617      1.122340
  H      -2.844452     -5.011411      0.623421
  H      -1.885100     -6.633667      3.037288
  H      -2.810905     -7.244112      1.638608
  C      -0.392347     -2.895579      0.999223
  C      -1.728562     -2.737911      1.732136
  C      -2.818192     -2.120501      0.834530
  C      -2.558092     -0.654071      0.450374
  C      -3.819786      0.029869     -0.005136
  C      -4.810936      0.369758      0.929277
  C      -6.011441      0.947229      0.528421
  C      -6.272257      1.211377     -0.828528
  C      -7.552990      1.816400     -1.254418
  C      -7.607340      2.714478     -2.335514
  C      -8.815851      3.283488     -2.736088
  C      -9.999801      2.968067     -2.064480
  C      -9.962117      2.077030     -0.988830
  C      -8.753345      1.508213     -0.588929
  C      -5.276954      0.877563     -1.762053
  C      -4.075399      0.297059     -1.355835
  C      -7.219991     -2.222921      2.603162
  C      -6.394940     -2.767418      3.774988
  C      -7.310114     -3.188426      4.941891
  C      -6.523644     -3.602561      6.193190
  C      -7.268726     -4.501886      7.141931
  C      -7.719541     -5.762853      6.719211
  C      -8.383872     -6.625278      7.584819
  C      -8.623510     -6.269375      8.924487
  C      -9.329012     -7.188937      9.842801
  C      -9.224660     -8.584043      9.693378
  C      -9.894304     -9.452781     10.554496
  C     -10.682645     -8.947197     11.590820
  C     -10.792118     -7.565058     11.756276
  C     -10.124586     -6.698029     10.893335
  C      -8.163042     -5.013303      9.352335
  C      -7.502734     -4.150185      8.477925
  C      -1.209804     -4.695616      7.025339
  C      -2.708700     -4.477267      6.780902
  C      -3.598033     -4.920269      7.977246
  C      -3.106756     -6.061169      8.887715
  C      -4.099346     -6.311696      9.993925
  C      -4.227891     -5.406071     11.057903
  C      -5.190888     -5.586153     12.046508
  C      -6.066259     -6.686328     12.015080
  C      -7.103255     -6.865120     13.054003
  C      -7.483361     -8.146397     13.489265
  C      -8.463786     -8.310960     14.466236
  C      -9.088154     -7.197735     15.033522
  C      -8.722396     -5.917101     14.611188
  C      -7.742712     -5.753729     13.632701
  C      -5.927077     -7.600899     10.959032
  C      -4.965638     -7.411853      9.967361
  H       0.354885     -3.373062      1.650015
  H      -0.004453     -1.910255      0.703794
  H      -0.491395     -3.498241      0.084001
  H      -1.570413     -2.021358      2.554107
  H      -3.760554     -2.168355      1.402390
  H      -2.964718     -2.724451     -0.076962
  H      -1.787512     -0.584037     -0.332153
  H      -2.163188     -0.130588      1.338878
  H      -4.634047      0.173879      1.990595
  H      -6.753910      1.220625      1.280616
  H      -6.684726      2.987656     -2.850932
  H      -8.831765      3.985200     -3.572222
  H     -10.945511      3.413996     -2.376948
  H     -10.882255      1.816092     -0.462431
  H      -8.739111      0.793452      0.236135
  H      -5.457728      1.050344     -2.824762
  H      -3.322644      0.036087     -2.104158
  H      -7.976173     -2.943322      2.256263
  H      -6.570360     -1.963594      1.755819
  H      -7.754300     -1.312686      2.913698
  H      -5.735555     -1.959365      4.130174
  H      -7.953722     -4.021074      4.613553
  H      -7.993683     -2.357185      5.180305
  H      -6.164238     -2.708482      6.725258
  H      -5.618628     -4.136007      5.852424
  H      -7.550896     -6.073764      5.684449
  H      -8.742178     -7.585970      7.210438
  H      -8.589429     -8.992716      8.905469
  H      -9.790461    -10.531519     10.421857
  H     -11.200876     -9.625542     12.270576
  H     -11.397746     -7.157917     12.567479
  H     -10.234775     -5.620443     11.023848
  H      -8.295370     -4.718735     10.394803
  H      -7.142411     -3.186146      8.845497
  H      -0.633431     -4.267190      6.192020
  H      -0.888559     -4.202473      7.955616
  H      -0.949201     -5.761379      7.104592
  H      -2.856822     -3.392676      6.685156
  H      -3.751715     -4.039249      8.621606
  H      -4.596339     -5.178861      7.593826
  H      -2.130316     -5.792427      9.321085
  H      -2.953489     -6.989731      8.317508
  H      -3.556001     -4.545535     11.114538
  H      -5.250292     -4.875586     12.873266
  H      -6.991730     -9.023426     13.064929
  H      -8.741553     -9.316588     14.787583
  H      -9.856912     -7.327146     15.797245
  H      -9.210556     -5.039288     15.039182
  H      -7.483597     -4.749745     13.290960
  H      -6.609460     -8.449454     10.890961
  H      -4.894816     -8.127737      9.144241
  N      -3.221341     -2.227136      4.460254
  N      -2.258669     -1.535695      5.103744
  H      -1.308528     -1.933323      5.086724
  H      -2.264724     -0.529196      4.931879
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792737336579
  N      -2.196205     -3.973990      2.376764
  C      -2.196169     -5.153288      1.514677
  C      -2.656878     -6.371422      2.301688
  N      -3.885379     -6.058291      3.061103
  C      -5.093751     -5.972689      2.214163
  C      -6.124725     -5.056754      2.862092
  N      -5.475268     -3.847757      3.368580
  Mo     -3.559467     -3.939629      3.866909
  N      -3.140169     -5.025030      5.488885
  C      -3.104915     -6.477590      5.359034
  C      -4.062734     -6.912581      4.254186
  H      -3.429626     -6.970782      6.291672
  H      -2.081794     -6.853574      5.152306
  H      -5.093788     -6.766728      4.606322
  H      -3.933202     -7.981474      3.999135
  H      -6.894075     -4.816527      2.107112
  H      -6.653572     -5.598917      3.672252
  H      -4.784650     -5.540270      1.252473
  H      -5.518473     -6.975354      2.016410
  H      -1.186617     -5.374202      1.122171
  H      -2.842560     -5.010988      0.623310
  H      -1.883380     -6.633224      3.036865
  H      -2.809367     -7.243673      1.638452
  C      -0.391273     -2.894621      0.998508
  C      -1.727540     -2.737256      1.731585
  C      -2.817500     -2.120462      0.834136
  C      -2.557767     -0.653887      0.449865
  C      -3.819954      0.029830     -0.004697
  C      -4.808693      0.372636      0.931137
  C      -6.010076      0.949239      0.531545
  C      -6.274247      1.209425     -0.825493
  C      -7.556214      1.812889     -1.250046
  C      -7.613537      2.707768     -2.333592
  C      -8.823398      3.274745     -2.733198
  C     -10.005733      2.960524     -2.058079
  C      -9.965076      2.072921     -0.979702
  C      -8.754954      1.506053     -0.580804
  C      -5.281158      0.872890     -1.760473
  C      -4.078633      0.293348     -1.355535
  C      -7.217178     -2.221891      2.603380
  C      -6.391893     -2.766206      3.775125
  C      -7.306908     -3.186194      4.942583
  C      -6.520557     -3.601471      6.193696
  C      -7.266634     -4.500367      7.142056
  C      -7.718611     -5.760746      6.718802
  C      -8.384006     -6.622871      7.583876
  C      -8.623671     -6.267194      8.923578
  C      -9.330628     -7.186338      9.841223
  C      -9.227921     -8.581495      9.690882
  C      -9.899095     -9.449999     10.551108
  C     -10.687320     -8.944169     11.587383
  C     -10.795028     -7.561972     11.753834
  C     -10.126011     -6.695163     10.891819
  C      -8.162089     -5.011624      9.352054
  C      -7.500606     -4.148911      8.478171
  C      -1.207984     -4.696383      7.026736
  C      -2.706648     -4.477833      6.781266
  C      -3.596688     -4.921507      7.976962
  C      -3.106129     -6.062760      8.887357
  C      -4.099441     -6.312962      9.992997
  C      -4.227433     -5.407751     11.057438
  C      -5.191015     -5.587330     12.045543
  C      -6.067478     -6.686603     12.013152
  C      -7.104956     -6.864859     13.051601
  C      -7.486752     -8.145960     13.485815
  C      -8.467621     -8.309991     14.462359
  C      -9.090754     -7.196383     15.030227
  C      -8.723287     -5.915931     14.608988
  C      -7.743129     -5.753095     13.630933
  C      -5.928948     -7.600603     10.956557
  C      -4.966961     -7.412089      9.965351
  H       0.355967     -3.372441      1.649106
  H      -0.003356     -1.909164      0.703325
  H      -0.490518     -3.497174      0.083171
  H      -1.569287     -2.020493      2.553379
  H      -3.760050     -2.168677      1.401789
  H      -2.963595     -2.724337     -0.077593
  H      -1.787604     -0.583903     -0.333193
  H      -2.162230     -0.130254      1.338017
  H      -4.629283      0.179658      1.992553
  H      -6.750588      1.224954      1.284792
  H      -6.692202      2.980106     -2.851765
  H      -8.841610      3.973864     -3.571481
  H     -10.952418      3.404674     -2.369986
  H     -10.883873      1.812916     -0.450606
  H      -8.738480      0.793738      0.246325
  H      -5.464522      1.042766     -2.823200
  H      -3.327664      0.030219     -2.104894
  H      -7.975053     -2.941308      2.258178
  H      -6.567929     -1.964798      1.755101
  H      -7.749428     -1.310293      2.913368
  H      -5.731928     -1.958303      4.129633
  H      -7.951750     -4.018145      4.614735
  H      -7.989432     -2.354061      5.180972
  H      -6.160548     -2.707840      6.726135
  H      -5.616018     -4.135572      5.852747
  H      -7.550317     -6.071367      5.684043
  H      -8.743191     -7.583072      7.208938
  H      -8.592741     -8.990542      8.903072
  H      -9.796502    -10.528799     10.417799
  H     -11.206724     -9.622398     12.266369
  H     -11.400388     -7.154673     12.565100
  H     -10.234737     -5.617506     11.023160
  H      -8.294597     -4.717161     10.394622
  H      -7.139562     -3.185194      8.846122
  H      -0.631038     -4.267868      6.193706
  H      -0.887158     -4.203637      7.957413
  H      -0.947779     -5.762299      7.105881
  H      -2.854612     -3.393159      6.686146
  H      -3.750772     -4.040926      8.621725
  H      -4.594796     -5.179853      7.593034
  H      -2.129731     -5.794685      9.321007
  H      -2.953263     -6.991286      8.317105
  H      -3.554484     -4.548108     11.114799
  H      -5.249876     -4.877174     12.872643
  H      -6.996206     -9.023371     13.060968
  H      -8.746806     -9.315474     14.782853
  H      -9.859955     -7.325375     15.793581
  H      -9.210545     -5.037774     15.037486
  H      -7.482679     -4.749188     13.290019
  H      -6.612522     -8.448122     10.887588
  H      -4.896753     -8.127451      9.141688
  N      -3.218555     -2.227236      4.461492
  N      -2.254278     -1.536711      5.103762
  H      -1.304424     -1.934467      5.083973
  H      -2.260789     -0.529920      4.932856
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792738104391
  N      -2.194544     -3.973228      2.376460
  C      -2.194679     -5.152401      1.514015
  C      -2.656001     -6.370459      2.300758
  N      -3.884184     -6.056782      3.060473
  C      -5.092637     -5.970390      2.213664
  C      -6.123075     -5.054352      2.862166
  N      -5.473120     -3.845997      3.369385
  Mo     -3.557260     -3.938776      3.867147
  N      -3.137668     -5.025168      5.488353
  C      -3.103399     -6.477740      5.357957
  C      -4.061879     -6.911485      4.253192
  H      -3.428702     -6.970753      6.290569
  H      -2.080607     -6.854518      5.150966
  H      -5.092660     -6.764942      4.605803
  H      -3.933427     -7.980423      3.997740
  H      -6.892231     -4.813138      2.107488
  H      -6.652252     -5.596755      3.671848
  H      -4.783440     -5.537634      1.252172
  H      -5.517822     -6.972742      2.015317
  H      -1.185195     -5.373651      1.121340
  H      -2.841123     -5.009443      0.622680
  H      -1.882517     -6.632764      3.035862
  H      -2.808882     -7.242633      1.637522
  C      -0.389603     -2.893823      0.998161
  C      -1.725945     -2.736527      1.731264
  C      -2.815983     -2.120003      0.833806
  C      -2.556662     -0.653313      0.449443
  C      -3.819403      0.030053     -0.004140
  C      -4.805635      0.376208      0.933075
  C      -6.007907      0.951685      0.534566
  C      -6.275508      1.207186     -0.822660
  C      -7.558704      1.808663     -1.246071
  C      -7.619331      2.699574     -2.332620
  C      -8.830583      3.263951     -2.731482
  C     -10.011029      2.951154     -2.052523
  C      -9.967012      2.067583     -0.971022
  C      -8.755518      1.503239     -0.572926
  C      -5.284791      0.867547     -1.759041
  C      -4.081311      0.289251     -1.355201
  C      -7.214603     -2.219387      2.604578
  C      -6.389282     -2.764231      3.776171
  C      -7.304271     -3.183794      4.943845
  C      -6.518177     -3.600211      6.194804
  C      -7.265205     -4.498970      7.142590
  C      -7.718667     -5.758498      6.718479
  C      -8.385258     -6.620373      7.582999
  C      -8.624616     -6.265360      8.922934
  C      -9.332653     -7.184340      9.839947
  C      -9.231732     -8.579505      9.688249
  C      -9.903781     -9.447984     10.547794
  C     -10.691162     -8.942164     11.584663
  C     -10.797135     -7.559987     11.752462
  C     -10.127191     -6.693187     10.891177
  C      -8.161329     -5.010769      9.352280
  C      -7.498725     -4.148247      8.479031
  C      -1.206114     -4.697937      7.027308
  C      -2.704453     -4.478814      6.781136
  C      -3.595294     -4.922704      7.976216
  C      -3.105410     -6.064263      8.886708
  C      -4.099503     -6.314147      9.991751
  C      -4.227001     -5.409465     11.056646
  C      -5.191171     -5.588524     12.044264
  C      -6.068719     -6.686857     12.010965
  C      -7.106529     -6.864555     13.049174
  C      -7.490000     -8.145416     13.482598
  C      -8.471185     -8.308820     14.458967
  C      -9.092936     -7.194778     15.027426
  C      -8.723918     -5.914551     14.606912
  C      -7.743447     -5.752350     13.629044
  C      -5.930652     -7.600439     10.953806
  C      -4.968140     -7.412309      9.963040
  H       0.357406     -3.372328      1.648530
  H      -0.001444     -1.908295      0.703526
  H      -0.489075     -3.496038      0.082620
  H      -1.567479     -2.019717      2.552981
  H      -3.758765     -2.168492      1.401110
  H      -2.961586     -2.723801     -0.078100
  H      -1.787090     -0.583392     -0.334168
  H      -2.160492     -0.129647      1.337211
  H      -4.623627      0.186779      1.994698
  H      -6.746351      1.230115      1.288818
  H      -6.699494      2.970885     -2.853860
  H      -8.851375      3.959999     -3.572206
  H     -10.958836      3.393306     -2.363860
  H     -10.884295      1.808811     -0.438730
  H      -8.736560      0.793913      0.256669
  H      -5.470840      1.033888     -2.821873
  H      -3.332266      0.023588     -2.105634
  H      -7.974373     -2.937616      2.260912
  H      -6.565619     -1.964433      1.755368
  H      -7.744542     -1.306333      2.914248
  H      -5.728813     -1.956626      4.130567
  H      -7.949884     -4.015144      4.615982
  H      -7.986073     -2.351168      5.182359
  H      -6.158059     -2.706981      6.727794
  H      -5.613832     -4.134559      5.853791
  H      -7.550436     -6.068934      5.683439
  H      -8.745453     -7.579911      7.207300
  H      -8.597371     -8.988715      8.899936
  H      -9.802558    -10.526786     10.413454
  H     -11.211267     -9.620420     12.263074
  H     -11.401783     -7.152719     12.564277
  H     -10.234409     -5.615497     11.023675
  H      -8.293377     -4.717009     10.395062
  H      -7.136539     -3.185278      8.847629
  H      -0.628756     -4.269590      6.194475
  H      -0.885438     -4.205651      7.958239
  H      -0.946430     -5.764021      7.106392
  H      -2.851952     -3.394034      6.686576
  H      -3.749855     -4.042275      8.621134
  H      -4.593273     -5.180772      7.591689
  H      -2.129083     -5.796769      9.320856
  H      -2.952899     -6.992912      8.316447
  H      -3.552978     -4.550743     11.114704
  H      -5.249596     -4.878743     12.871714
  H      -7.000730     -9.023137     13.057136
  H      -8.751742     -9.314110     14.778825
  H      -9.862390     -7.323259     15.790667
  H      -9.210162     -5.036062     15.035910
  H      -7.481780     -4.748555     13.288710
  H      -6.615109     -8.447260     10.883991
  H      -4.898524     -8.127026      9.138836
  N      -3.215449     -2.227005      4.462701
  N      -2.251654     -1.536210      5.105510
  H      -1.301429     -1.933223      5.084850
  H      -2.258797     -0.529409      4.934698
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792738978502
  N      -2.193702     -3.972449      2.376204
  C      -2.193421     -5.151505      1.513619
  C      -2.654826     -6.369733      2.300025
  N      -3.883016     -6.056170      3.059856
  C      -5.091609     -5.969679      2.213154
  C      -6.121801     -5.053915      2.862393
  N      -5.471696     -3.845578      3.369337
  Mo     -3.555987     -3.938514      3.867133
  N      -3.136224     -5.025294      5.488032
  C      -3.101927     -6.477855      5.357191
  C      -4.060568     -6.911266      4.252334
  H      -3.427325     -6.971135      6.289607
  H      -2.079125     -6.854509      5.150115
  H      -5.091323     -6.764734      4.605094
  H      -3.932219     -7.980194      3.996714
  H      -6.891609     -4.812678      2.108272
  H      -6.650261     -5.596668      3.672423
  H      -4.782566     -5.536770      1.251632
  H      -5.516960     -6.971958      2.014629
  H      -1.183875     -5.372511      1.121113
  H      -2.839655     -5.008300      0.622209
  H      -1.881425     -6.632132      3.035220
  H      -2.807530     -7.241875      1.636737
  C      -0.388652     -2.892677      0.998182
  C      -1.725090     -2.735649      1.731160
  C      -2.815140     -2.119242      0.833648
  C      -2.555823     -0.652643      0.448682
  C      -3.818972      0.030490     -0.004073
  C      -4.803427      0.378958      0.934111
  C      -6.006270      0.953829      0.536430
  C      -6.276214      1.206295     -0.820891
  C      -7.560154      1.806789     -1.243417
  C      -7.622903      2.694752     -2.332242
  C      -8.835028      3.257713     -2.730459
  C     -10.014243      2.946419     -2.048630
  C      -9.968060      2.065782     -0.964847
  C      -8.755731      1.502855     -0.567402
  C      -5.287246      0.864452     -1.758273
  C      -4.083196      0.286793     -1.355255
  C      -7.213295     -2.219030      2.604554
  C      -6.387926     -2.763898      3.776210
  C      -7.302919     -3.183575      4.943785
  C      -6.516825     -3.600175      6.194728
  C      -7.264223     -4.498636      7.142504
  C      -7.718262     -5.757973      6.718385
  C      -8.385399     -6.619522      7.582817
  C      -8.624827     -6.264321      8.922621
  C      -9.333651     -7.182790      9.839525
  C      -9.234017     -8.578046      9.687683
  C      -9.907028     -9.446003     10.547003
  C     -10.694159     -8.939562     11.583777
  C     -10.798824     -7.557335     11.751743
  C     -10.127864     -6.691047     10.890686
  C      -8.160861     -5.009945      9.352023
  C      -7.497639     -4.147777      8.478902
  C      -1.205520     -4.698020      7.028049
  C      -2.703733     -4.479227      6.781266
  C      -3.595098     -4.923593      7.975704
  C      -3.105500     -6.065250      8.886188
  C      -4.099821     -6.315020      9.991048
  C      -4.226848     -5.410745     11.056281
  C      -5.191201     -5.589653     12.043667
  C      -6.069496     -6.687408     12.009810
  C      -7.107481     -6.864786     13.047854
  C      -7.491972     -8.145481     13.480787
  C      -8.473340     -8.308447     14.457045
  C      -9.094217     -7.194104     15.025882
  C      -8.724166     -5.914056     14.605831
  C      -7.743586     -5.752288     13.628066
  C      -5.931879     -7.600612     10.952288
  C      -4.969159     -7.412632      9.961752
  H       0.358116     -3.371692      1.648479
  H      -0.000362     -1.907007      0.704223
  H      -0.488024     -3.494399      0.082310
  H      -1.566800     -2.018902      2.552977
  H      -3.757865     -2.167440      1.401125
  H      -2.960945     -2.723403     -0.078004
  H      -1.786877     -0.583135     -0.335634
  H      -2.158877     -0.128804      1.336052
  H      -4.619593      0.191848      1.995821
  H      -6.743260      1.234123      1.291389
  H      -6.703964      2.964751     -2.855994
  H      -8.857460      3.951455     -3.573037
  H     -10.962776      3.387445     -2.359499
  H     -10.884369      1.808261     -0.430159
  H      -8.735184      0.795697      0.263993
  H      -5.475134      1.028508     -2.821130
  H      -3.335556      0.019410     -2.106454
  H      -7.973953     -2.936864      2.261887
  H      -6.564413     -1.965370      1.754844
  H      -7.742203     -1.305163      2.913718
  H      -5.727468     -1.956280      4.130635
  H      -7.948368     -4.014959      4.615676
  H      -7.984831     -2.351060      5.182364
  H      -6.156598     -2.706967      6.727675
  H      -5.612562     -4.134711      5.853685
  H      -7.550151     -6.068546      5.683459
  H      -8.746103     -7.578799      7.207085
  H      -8.600059     -8.987810      8.899340
  H      -9.806860    -10.524870     10.412517
  H     -11.215139     -9.617397     12.261989
  H     -11.403285     -7.149587     12.563539
  H     -10.234098     -5.613270     11.023307
  H      -8.292859     -4.716089     10.394767
  H      -7.135049     -3.184977      8.847527
  H      -0.627820     -4.268961      6.195828
  H      -0.885559     -4.206287      7.959516
  H      -0.945494     -5.764073      7.106568
  H      -2.851451     -3.394447      6.687033
  H      -3.750280     -4.043331      8.620595
  H      -4.592795     -5.181736      7.590669
  H      -2.129255     -5.797950      9.320576
  H      -2.953169     -6.993937      8.315958
  H      -3.552188     -4.552503     11.114744
  H      -5.249286     -4.880126     12.871389
  H      -7.003201     -9.023475     13.055073
  H      -8.754628     -9.313634     14.776560
  H      -9.863667     -7.322251     15.789106
  H      -9.209568     -5.035415     15.035198
  H      -7.481090     -4.748614     13.288131
  H      -6.616692     -8.447133     10.882005
  H      -4.899864     -8.127144      9.137254
  N      -3.214517     -2.226942      4.463728
  N      -2.249574     -1.536943      5.106025
  H      -1.299419     -1.933743      5.082736
  H      -2.257088     -0.529890      4.936732
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792739844294
  N      -2.192209     -3.971796      2.376008
  C      -2.191700     -5.150686      1.513317
  C      -2.653571     -6.368987      2.299369
  N      -3.881712     -6.055160      3.059233
  C      -5.090361     -5.968205      2.212515
  C      -6.120128     -5.052614      2.862527
  N      -5.469729     -3.844469      3.369457
  Mo     -3.554154     -3.937986      3.867133
  N      -3.134345     -5.025512      5.487571
  C      -3.100596     -6.478048      5.356373
  C      -4.059459     -6.910766      4.251368
  H      -3.426040     -6.971747      6.288615
  H      -2.077795     -6.854735      5.149164
  H      -5.090193     -6.763947      4.604138
  H      -3.931418     -7.979647      3.995446
  H      -6.890396     -4.811215      2.108996
  H      -6.647877     -5.595782      3.672700
  H      -4.781234     -5.535150      1.251081
  H      -5.516070     -6.970310      2.013727
  H      -1.182016     -5.371609      1.121276
  H      -2.837413     -5.007143      0.621627
  H      -1.880434     -6.631727      3.034716
  H      -2.806389     -7.241010      1.635990
  C      -0.387156     -2.891823      0.997765
  C      -1.723434     -2.734943      1.731014
  C      -2.813682     -2.118485      0.833629
  C      -2.554617     -0.651931      0.448077
  C      -3.818433      0.030586     -0.003553
  C      -4.800817      0.381685      0.935829
  C      -6.004474      0.955621      0.539212
  C      -6.277322      1.204366     -0.818211
  C      -7.562329      1.803448     -1.239636
  C      -7.627895      2.687909     -2.331156
  C      -8.841199      3.249042     -2.728530
  C     -10.018863      2.939461     -2.043122
  C      -9.969903      2.062504     -0.956464
  C      -8.756409      1.501367     -0.559910
  C      -5.290451      0.859925     -1.756847
  C      -4.085603      0.283273     -1.354862
  C      -7.210923     -2.217484      2.604641
  C      -6.385735     -2.762610      3.776378
  C      -7.301005     -3.182263      4.943632
  C      -6.515269     -3.599193      6.194670
  C      -7.263216     -4.497492      7.142191
  C      -7.717986     -5.756464      6.717777
  C      -8.385904     -6.617722      7.581909
  C      -8.625588     -6.262482      8.921659
  C      -9.335234     -7.180564      9.838319
  C      -9.236916     -8.575911      9.686207
  C      -9.910741     -9.443395     10.545358
  C     -10.697350     -8.936393     11.582285
  C     -10.800741     -7.554133     11.750489
  C     -10.129034     -6.688292     10.889544
  C      -8.160827     -5.008482      9.351382
  C      -7.496717     -4.146636      8.478586
  C      -1.204300     -4.699301      7.028519
  C      -2.702280     -4.479997      6.781276
  C      -3.594379     -4.924447      7.975025
  C      -3.105577     -6.066405      8.885449
  C      -4.100289     -6.315935      9.990049
  C      -4.226924     -5.412020     11.055696
  C      -5.191616     -5.590749     12.042779
  C      -6.070817     -6.687845     12.008187
  C      -7.108989     -6.865036     13.046098
  C      -7.494371     -8.145648     13.478487
  C      -8.475675     -8.308351     14.454826
  C      -9.095670     -7.193787     15.024260
  C      -8.724845     -5.913803     14.604618
  C      -7.744262     -5.752329     13.626837
  C      -5.933682     -7.600616     10.950216
  C      -4.970533     -7.412883      9.960016
  H       0.359566     -3.371287      1.647859
  H       0.001224     -1.906002      0.704330
  H      -0.486679     -3.493030      0.081554
  H      -1.565115     -2.018268      2.552901
  H      -3.756153     -2.166451      1.401602
  H      -2.959961     -2.723022     -0.077719
  H      -1.786535     -0.582577     -0.337081
  H      -2.156903     -0.127942      1.335023
  H      -4.614740      0.197388      1.997626
  H      -6.739785      1.238036      1.295043
  H      -6.710229      2.956571     -2.857739
  H      -8.865796      3.939973     -3.573372
  H     -10.968298      3.378844     -2.353516
  H     -10.884913      1.806272     -0.419014
  H      -8.733753      0.796837      0.273674
  H      -5.480629      1.021078     -2.819737
  H      -3.339666      0.013852     -2.107023
  H      -7.973119     -2.934378      2.263538
  H      -6.562182     -1.966137      1.754200
  H      -7.737928     -1.302244      2.912928
  H      -5.725206     -1.955169      4.130965
  H      -7.946327     -4.013449      4.614971
  H      -7.982861     -2.349804      5.182373
  H      -6.154944     -2.706133      6.727765
  H      -5.611032     -4.133897      5.853748
  H      -7.549758     -6.067088      5.682904
  H      -8.747025     -7.576796      7.205921
  H      -8.603411     -8.986180      8.897678
  H      -9.811577    -10.522336     10.410646
  H     -11.218920     -9.613833     12.260429
  H     -11.404696     -7.145981     12.562442
  H     -10.234321     -5.610453     11.022373
  H      -8.292810     -4.714722     10.394140
  H      -7.133595     -3.184165      8.847469
  H      -0.625984     -4.269630      6.197061
  H      -0.884897     -4.208368      7.960598
  H      -0.944383     -5.765386      7.106317
  H      -2.849637     -3.395185      6.687275
  H      -3.749943     -4.044254      8.619820
  H      -4.591840     -5.182403      7.589313
  H      -2.129403     -5.799589      9.320286
  H      -2.953552     -6.995046      8.315105
  H      -3.551583     -4.554284     11.114727
  H      -5.249307     -4.881692     12.870873
  H      -7.006280     -9.023743     13.052253
  H      -8.757632     -9.313486     14.773912
  H      -9.865151     -7.321678     15.787522
  H      -9.209760     -5.034949     15.034310
  H      -7.481150     -4.748686     13.287263
  H      -6.618921     -8.446657     10.879350
  H      -4.901634     -8.127057      9.135195
  N      -3.212287     -2.226705      4.464490
  N      -2.246984     -1.536844      5.106469
  H      -1.296694     -1.933276      5.082002
  H      -2.254757     -0.529678      4.938132
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792740092138
  N      -2.191283     -3.971357      2.375593
  C      -2.190756     -5.149949      1.512541
  C      -2.652597     -6.368484      2.298271
  N      -3.880656     -6.054760      3.058392
  C      -5.089426     -5.967480      2.211830
  C      -6.119040     -5.052239      2.862571
  N      -5.468561     -3.844085      3.369394
  Mo     -3.553000     -3.937886      3.866849
  N      -3.133130     -5.025888      5.486938
  C      -3.099496     -6.478394      5.355387
  C      -4.058252     -6.910871      4.250222
  H      -3.424794     -6.972517      6.287410
  H      -2.076650     -6.854899      5.148102
  H      -5.089034     -6.764265      4.602996
  H      -3.929997     -7.979633      3.993912
  H      -6.889894     -4.810908      2.109660
  H      -6.645929     -5.595822      3.672973
  H      -4.780381     -5.534055      1.250541
  H      -5.515107     -6.969545      2.012797
  H      -1.180954     -5.370675      1.120555
  H      -2.836357     -5.006176      0.620767
  H      -1.879422     -6.631513      3.033491
  H      -2.805608     -7.240278      1.634629
  C      -0.386253     -2.891027      0.997492
  C      -1.722385     -2.734316      1.730967
  C      -2.812724     -2.117518      0.833854
  C      -2.553739     -0.650926      0.448402
  C      -3.817908      0.031330     -0.002525
  C      -4.799103      0.383928      0.937565
  C      -6.003343      0.957155      0.541615
  C      -6.277990      1.203610     -0.815866
  C      -7.563755      1.801465     -1.236745
  C      -7.631131      2.683725     -2.329953
  C      -8.845200      3.243326     -2.727087
  C     -10.021882      2.934437     -2.039706
  C      -9.971117      2.059720     -0.951332
  C      -8.756848      1.500074     -0.555068
  C      -5.292295      0.857754     -1.755236
  C      -4.086874      0.281859     -1.353890
  C      -7.209512     -2.216904      2.604580
  C      -6.384438     -2.762122      3.776374
  C      -7.299881     -3.181981      4.943368
  C      -6.514277     -3.598911      6.194478
  C      -7.262480     -4.497065      7.141935
  C      -7.717281     -5.756041      6.717575
  C      -8.385905     -6.616895      7.581543
  C      -8.626222     -6.261291      8.921056
  C      -9.336520     -7.178983      9.837587
  C      -9.239024     -8.574384      9.685577
  C      -9.913428     -9.441436     10.544681
  C     -10.699770     -8.933939     11.581549
  C     -10.802464     -7.551619     11.749594
  C     -10.130249     -6.686206     10.888628
  C      -8.161303     -5.007344      9.350740
  C      -7.496573     -4.145831      8.478111
  C      -1.203580     -4.700345      7.028692
  C      -2.701482     -4.480755      6.781005
  C      -3.594105     -4.925361      7.974291
  C      -3.105691     -6.067326      8.884893
  C      -4.100568     -6.316573      9.989416
  C      -4.226755     -5.412887     11.055287
  C      -5.191667     -5.591267     12.042231
  C      -6.071501     -6.687887     12.007279
  C      -7.109856     -6.864779     13.045083
  C      -7.495828     -8.145308     13.477213
  C      -8.477203     -8.307719     14.453560
  C      -9.096594     -7.192978     15.023330
  C      -8.725145     -5.913084     14.603924
  C      -7.744562     -5.751875     13.626098
  C      -5.934772     -7.600522     10.949150
  C      -4.971457     -7.413013      9.959083
  H       0.360492     -3.370801      1.647356
  H       0.002186     -1.905060      0.704511
  H      -0.485862     -3.491731      0.080939
  H      -1.564081     -2.017894      2.553064
  H      -3.754961     -2.165453      1.402152
  H      -2.959362     -2.722008     -0.077414
  H      -1.786091     -0.581442     -0.337103
  H      -2.155757     -0.127076      1.335270
  H      -4.611657      0.201194      1.999395
  H      -6.737740      1.240661      1.297945
  H      -6.714240      2.951752     -2.858210
  H      -8.871204      3.932496     -3.573321
  H     -10.971962      3.372575     -2.349927
  H     -10.885361      1.804060     -0.412276
  H      -8.732808      0.797187      0.279863
  H      -5.483906      1.017058     -2.818157
  H      -3.341954      0.011177     -2.106634
  H      -7.972591     -2.933388      2.264274
  H      -6.560751     -1.966814      1.753661
  H      -7.735498     -1.300853      2.912443
  H      -5.723947     -1.954767      4.131148
  H      -7.944943     -4.013216      4.614317
  H      -7.981916     -2.349682      5.182288
  H      -6.153863     -2.705873      6.727575
  H      -5.610023     -4.133676      5.853620
  H      -7.548483     -6.066993      5.682873
  H      -8.747025     -7.575988      7.205583
  H      -8.605778     -8.985055      8.897080
  H      -9.814907    -10.520427     10.409991
  H     -11.221760     -9.611017     12.259708
  H     -11.406260     -7.143067     12.561444
  H     -10.235084     -5.608326     11.021347
  H      -8.293707     -4.713284     10.393372
  H      -7.133459     -3.183324      8.846995
  H      -0.624831     -4.270150      6.197884
  H      -0.884676     -4.209930      7.961192
  H      -0.943606     -5.766439      7.105999
  H      -2.848689     -3.395913      6.687071
  H      -3.750207     -4.045144      8.618958
  H      -4.591306     -5.183551      7.587973
  H      -2.129566     -5.800647      9.319977
  H      -2.953717     -6.996003      8.314576
  H      -3.550959     -4.555601     11.114608
  H      -5.249100     -4.882351     12.870514
  H      -7.008072     -9.023544     13.050772
  H      -8.759597     -9.312804     14.772443
  H      -9.866041     -7.320653     15.786646
  H      -9.209507     -5.034130     15.033871
  H      -7.480915     -4.748298     13.286746
  H      -6.620259     -8.446374     10.878110
  H      -4.902857     -8.127112      9.134176
  N      -3.210999     -2.226739      4.464583
  N      -2.245186     -1.537495      5.106495
  H      -1.294973     -1.934097      5.081340
  H      -2.252784     -0.530263      4.938798
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792740648677
  N      -2.190445     -3.971126      2.375314
  C      -2.190163     -5.149500      1.511968
  C      -2.652246     -6.368086      2.297407
  N      -3.880127     -6.054204      3.057766
  C      -5.089043     -5.966343      2.211403
  C      -6.118403     -5.051282      2.862796
  N      -5.467598     -3.843301      3.369693
  Mo     -3.551985     -3.937664      3.866730
  N      -3.132037     -5.026198      5.486466
  C      -3.098844     -6.478653      5.354559
  C      -4.057751     -6.910659      4.249373
  H      -3.423902     -6.973101      6.286471
  H      -2.076097     -6.855269      5.147008
  H      -5.088473     -6.763944      4.602283
  H      -3.929661     -7.979314      3.992637
  H      -6.889706     -4.809845      2.110442
  H      -6.644658     -5.595147      3.673322
  H      -4.780044     -5.532521      1.250290
  H      -5.514787     -6.968299      2.012097
  H      -1.180302     -5.370301      1.120146
  H      -2.835550     -5.005563      0.620075
  H      -1.879064     -6.631530      3.032446
  H      -2.805711     -7.239612      1.633494
  C      -0.385573     -2.890696      0.997028
  C      -1.721427     -2.733976      1.730937
  C      -2.811976     -2.116764      0.834290
  C      -2.553093     -0.650062      0.449209
  C      -3.817559      0.031921     -0.001266
  C      -4.798055      0.385371      0.939233
  C      -6.002845      0.957706      0.543668
  C      -6.278787      1.202386     -0.813876
  C      -7.565211      1.798993     -1.234521
  C      -7.633932      2.679602     -2.329003
  C      -8.848640      3.237869     -2.726102
  C     -10.024649      2.929244     -2.037430
  C      -9.972539      2.056170     -0.947802
  C      -8.757628      1.497885     -0.551540
  C      -5.293747      0.855799     -1.753663
  C      -4.087778      0.280821     -1.352676
  C      -7.207950     -2.215511      2.604949
  C      -6.382979     -2.760935      3.776696
  C      -7.298507     -3.180646      4.943643
  C      -6.513082     -3.597820      6.194734
  C      -7.261600     -4.495898      7.142019
  C      -7.716146     -5.754918      6.717572
  C      -8.385397     -6.615576      7.581208
  C      -8.626582     -6.259776      8.920501
  C      -9.337511     -7.177274      9.836740
  C      -9.240439     -8.572693      9.684756
  C      -9.915274     -9.439528     10.543735
  C     -10.701631     -8.931786     11.580523
  C     -10.803963     -7.549427     11.748491
  C     -10.131336     -6.684251     10.887610
  C      -8.161825     -5.005821      9.350289
  C      -7.496503     -4.144482      8.477957
  C      -1.202665     -4.702003      7.028796
  C      -2.700436     -4.481577      6.780756
  C      -3.593579     -4.926111      7.973719
  C      -3.105661     -6.068142      8.884478
  C      -4.100843     -6.317182      9.988783
  C      -4.226777     -5.413683     11.054889
  C      -5.191899     -5.591918     12.041681
  C      -6.072298     -6.688040     12.006285
  C      -7.110787     -6.864870     13.044007
  C      -7.497126     -8.145434     13.475728
  C      -8.478333     -8.307892     14.452218
  C      -9.097263     -7.193175     15.022537
  C      -8.725548     -5.913221     14.603464
  C      -7.745069     -5.751960     13.625513
  C      -5.935888     -7.600442     10.947956
  C      -4.972274     -7.413196      9.958073
  H       0.361386     -3.370609      1.646517
  H       0.002848     -1.904675      0.704213
  H      -0.485461     -3.491050      0.080287
  H      -1.562905     -2.017786      2.553173
  H      -3.753958     -2.164790      1.402977
  H      -2.959015     -2.721023     -0.077054
  H      -1.785633     -0.580234     -0.336476
  H      -2.155082     -0.126371      1.336181
  H      -4.609673      0.203753      2.001096
  H      -6.736736      1.241763      1.300273
  H      -6.717578      2.947329     -2.858392
  H      -8.875711      3.925741     -3.573360
  H     -10.975277      3.366305     -2.347619
  H     -10.886266      1.800733     -0.407716
  H      -8.732551      0.796248      0.284425
  H      -5.486340      1.013706     -2.816614
  H      -3.343483      0.009405     -2.105752
  H      -7.972342     -2.931150      2.265829
  H      -6.559360     -1.967275      1.753362
  H      -7.732284     -1.298356      2.912266
  H      -5.722182     -1.953851      4.131446
  H      -7.943632     -4.011717      4.614443
  H      -7.980399     -2.348315      5.182751
  H      -6.152398     -2.704949      6.727910
  H      -5.608943     -4.132759      5.853897
  H      -7.546678     -6.065961      5.683054
  H      -8.746379     -7.574639      7.205177
  H      -8.607171     -8.983564      8.896361
  H      -9.817068    -10.518546     10.409007
  H     -11.223953     -9.608669     12.258622
  H     -11.407880     -7.140644     12.560176
  H     -10.235994     -5.606366     11.020292
  H      -8.294819     -4.711579     10.392781
  H      -7.133518     -3.181982      8.846945
  H      -0.623413     -4.271479      6.198563
  H      -0.883961     -4.212218      7.961684
  H      -0.943063     -5.768214      7.105618
  H      -2.847072     -3.396653      6.686876
  H      -3.749911     -4.045875      8.618298
  H      -4.590581     -5.184345      7.586924
  H      -2.129591     -5.801615      9.319909
  H      -2.953602     -6.996816      8.314104
  H      -3.550720     -4.556568     11.114536
  H      -5.249135     -4.883245     12.870176
  H      -7.009783     -9.023613     13.048840
  H      -8.760982     -9.313022     14.770769
  H      -9.866598     -7.320884     15.785955
  H      -9.209640     -5.034246     15.033762
  H      -7.481164     -4.748332     13.286460
  H      -6.621723     -8.445946     10.876683
  H      -4.903860     -8.127193      9.133075
  N      -3.209315     -2.226662      4.464343
  N      -2.243396     -1.537685      5.106215
  H      -1.293254     -1.934692      5.081424
  H      -2.250662     -0.530443      4.938464
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792740918996
  N      -2.189890     -3.970861      2.375167
  C      -2.189725     -5.149028      1.511499
  C      -2.651737     -6.367779      2.296745
  N      -3.879548     -6.054056      3.057262
  C      -5.088502     -5.965919      2.211010
  C      -6.117885     -5.051130      2.862717
  N      -5.467070     -3.843182      3.369781
  Mo     -3.551424     -3.937683      3.866644
  N      -3.131415     -5.026484      5.486202
  C      -3.098204     -6.478925      5.353913
  C      -4.057090     -6.910803      4.248699
  H      -3.422990     -6.973646      6.285702
  H      -2.075506     -6.855487      5.146151
  H      -5.087794     -6.764271      4.601685
  H      -3.928893     -7.979375      3.991630
  H      -6.889423     -4.809665      2.110687
  H      -6.643765     -5.595288      3.673237
  H      -4.779538     -5.531677      1.250095
  H      -5.514090     -6.967882      2.011442
  H      -1.179787     -5.369786      1.119588
  H      -2.835198     -5.005014      0.619581
  H      -1.878440     -6.631431      3.031590
  H      -2.805422     -7.239083      1.632587
  C      -0.385303     -2.890203      0.996746
  C      -1.720954     -2.733563      1.731001
  C      -2.811724     -2.116103      0.834789
  C      -2.552818     -0.649386      0.449860
  C      -3.817350      0.032517     -0.000529
  C      -4.797341      0.386879      0.940154
  C      -6.002410      0.958756      0.544749
  C      -6.279199      1.202025     -0.812862
  C      -7.566006      1.797902     -1.233450
  C      -7.635455      2.677372     -2.328796
  C      -8.850495      3.234918     -2.725970
  C     -10.026129      2.926710     -2.036461
  C      -9.973329      2.054847     -0.945898
  C      -8.758064      1.497281     -0.549554
  C      -5.294613      0.854576     -1.752853
  C      -4.088332      0.280117     -1.352005
  C      -7.207228     -2.215320      2.604909
  C      -6.382311     -2.760662      3.776683
  C      -7.297858     -3.180335      4.943651
  C      -6.512446     -3.597302      6.194830
  C      -7.261069     -4.495254      7.142133
  C      -7.715044     -5.754547      6.717835
  C      -8.384780     -6.614965      7.581319
  C      -8.626947     -6.258722      8.920363
  C      -9.338316     -7.176052      9.836442
  C      -9.241320     -8.571496      9.684644
  C      -9.916379     -9.438209     10.543575
  C     -10.702831     -8.930330     11.580208
  C     -10.805126     -7.547926     11.747961
  C     -10.132339     -6.682880     10.887084
  C      -8.162632     -5.004564      9.350023
  C      -7.496924     -4.143408      8.477797
  C      -1.202175     -4.703221      7.029045
  C      -2.699858     -4.482191      6.780634
  C      -3.593445     -4.926737      7.973364
  C      -3.105847     -6.068801      8.884243
  C      -4.101211     -6.317710      9.988388
  C      -4.226855     -5.414391     11.054648
  C      -5.192047     -5.592474     12.041413
  C      -6.072720     -6.688360     12.005826
  C      -7.111213     -6.865066     13.043576
  C      -7.497784     -8.145636     13.475130
  C      -8.478895     -8.308032     14.451764
  C      -9.097444     -7.193287     15.022435
  C      -8.725448     -5.913348     14.603556
  C      -7.745097     -5.752122     13.625426
  C      -5.936535     -7.600705     10.947393
  C      -4.972899     -7.413523      9.957526
  H       0.361994     -3.369955      1.645947
  H       0.002912     -1.904140      0.703792
  H      -0.485382     -3.490530      0.080009
  H      -1.562250     -2.017540      2.553337
  H      -3.753469     -2.164098      1.403822
  H      -2.959166     -2.720205     -0.076573
  H      -1.785382     -0.579418     -0.335811
  H      -2.154892     -0.125735      1.336850
  H      -4.608351      0.206203      2.002066
  H      -6.735936      1.243494      1.301477
  H      -6.719460      2.944835     -2.858773
  H      -8.878154      3.921876     -3.573946
  H     -10.977015      3.363156     -2.346725
  H     -10.886769      1.799715     -0.405200
  H      -8.732426      0.796572      0.287173
  H      -5.487843      1.011350     -2.815850
  H      -3.344463      0.007946     -2.105233
  H      -7.972234     -2.930650      2.266330
  H      -6.558655     -1.967968      1.752970
  H      -7.730826     -1.297600      2.911963
  H      -5.721406     -1.953650      4.131382
  H      -7.942837     -4.011601      4.614527
  H      -7.979943     -2.348076      5.182670
  H      -6.151740     -2.704357      6.727915
  H      -5.608306     -4.132306      5.854113
  H      -7.544735     -6.065918      5.683515
  H      -8.745320     -7.574252      7.205378
  H      -8.607880     -8.982486      8.896454
  H      -9.818191    -10.517254     10.408953
  H     -11.225241     -9.607118     12.258323
  H     -11.409150     -7.139016     12.559447
  H     -10.237005     -5.604984     11.019639
  H      -8.296330     -4.709926     10.392336
  H      -7.134343     -3.180702      8.846716
  H      -0.622549     -4.272457      6.199212
  H      -0.883591     -4.213916      7.962224
  H      -0.942913     -5.769541      7.105535
  H      -2.846045     -3.397184      6.686842
  H      -3.749988     -4.046544      8.617945
  H      -4.590278     -5.185051      7.586193
  H      -2.129835     -5.802402      9.319817
  H      -2.953738     -6.997424      8.313856
  H      -3.550595     -4.557514     11.114481
  H      -5.249095     -4.883939     12.870040
  H      -7.010690     -9.023864     13.048003
  H      -8.761747     -9.313162     14.770163
  H      -9.866699     -7.320958     15.785980
  H      -9.209235     -5.034337     15.034123
  H      -7.480969     -4.748490     13.286524
  H      -6.622597     -8.446041     10.876085
  H      -4.904620     -8.127467      9.132503
  N      -3.208595     -2.226647      4.464010
  N      -2.242691     -1.537773      5.105829
  H      -1.292686     -1.935024      5.081531
  H      -2.249851     -0.530545      4.937876
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792741546305
  N      -2.189383     -3.970368      2.375205
  C      -2.189466     -5.148393      1.511296
  C      -2.651738     -6.367221      2.296161
  N      -3.879365     -6.053515      3.056925
  C      -5.088454     -5.964817      2.210941
  C      -6.117630     -5.050162      2.863234
  N      -5.466516     -3.842471      3.370547
  Mo     -3.550783     -3.937431      3.866974
  N      -3.130792     -5.026714      5.486222
  C      -3.097634     -6.479073      5.353291
  C      -4.056835     -6.910551      4.248173
  H      -3.421969     -6.974098      6.285068
  H      -2.075074     -6.855670      5.144956
  H      -5.087440     -6.764120      4.601449
  H      -3.928749     -7.979012      3.990647
  H      -6.889445     -4.808396      2.111580
  H      -6.643242     -5.594522      3.673785
  H      -4.779639     -5.530104      1.250197
  H      -5.514123     -6.966646      2.010994
  H      -1.179572     -5.369333      1.119459
  H      -2.834818     -5.004224      0.619367
  H      -1.878403     -6.631319      3.030755
  H      -2.805786     -7.238201      1.631653
  C      -0.385252     -2.889604      0.996382
  C      -1.720662     -2.732984      1.731042
  C      -2.811739     -2.115501      0.835284
  C      -2.552778     -0.648904      0.449983
  C      -3.817352      0.032836     -0.000518
  C      -4.796794      0.388346      0.940302
  C      -6.002118      0.959672      0.544939
  C      -6.279771      1.201234     -0.812799
  C      -7.566870      1.796421     -1.233413
  C      -7.636933      2.674587     -2.329762
  C      -8.852190      3.231582     -2.727025
  C     -10.027406      2.924069     -2.036599
  C      -9.973988      2.053428     -0.945097
  C      -8.758491      1.496448     -0.548626
  C      -5.295665      0.852715     -1.752940
  C      -4.089096      0.278828     -1.352133
  C      -7.206210     -2.214057      2.605823
  C      -6.381379     -2.759662      3.777502
  C      -7.296870     -3.179091      4.944618
  C      -6.511500     -3.596173      6.195769
  C      -7.260365     -4.494016      7.142970
  C      -7.713855     -5.753435      6.718653
  C      -8.383988     -6.613816      7.581822
  C      -8.627003     -6.257458      8.920641
  C      -9.338836     -7.174781      9.836357
  C      -9.241691     -8.570194      9.684593
  C      -9.917010     -9.436950     10.543268
  C     -10.703912     -8.929163     11.579617
  C     -10.806423     -7.546772     11.747300
  C     -10.133378     -6.681687     10.886676
  C      -8.163175     -5.003170      9.350373
  C      -7.497112     -4.142034      8.478392
  C      -1.201566     -4.704846      7.029421
  C      -2.699093     -4.482983      6.780758
  C      -3.593176     -4.927489      7.973223
  C      -3.105875     -6.069583      8.884246
  C      -4.101596     -6.318445      9.988050
  C      -4.227189     -5.415281     11.054509
  C      -5.192523     -5.593358     12.041158
  C      -6.073345     -6.689096     12.005220
  C      -7.111800     -6.865937     13.042968
  C      -7.498461     -8.146578     13.474167
  C      -8.479320     -8.309190     14.451000
  C      -9.097605     -7.194593     15.022181
  C      -8.725595     -5.914583     14.603625
  C      -7.745472     -5.753131     13.625292
  C      -5.937297     -7.601149     10.946549
  C      -4.973509     -7.413989      9.956815
  H       0.362508     -3.368907      1.645349
  H       0.002614     -1.903551      0.702893
  H      -0.485557     -3.490267      0.079883
  H      -1.561701     -2.016997      2.553358
  H      -3.753171     -2.163224      1.404803
  H      -2.959779     -2.719694     -0.075902
  H      -1.785369     -0.579096     -0.335734
  H      -2.154842     -0.124982      1.336780
  H      -4.607150      0.208933      2.002327
  H      -6.735234      1.245318      1.301738
  H      -6.721242      2.941470     -2.860570
  H      -8.880358      3.917526     -3.575801
  H     -10.978460      3.360083     -2.346911
  H     -10.887125      1.798798     -0.403723
  H      -8.732348      0.796733      0.288904
  H      -5.489538      1.008158     -2.816023
  H      -3.345652      0.005756     -2.105466
  H      -7.971766     -2.928911      2.267541
  H      -6.557703     -1.967315      1.753665
  H      -7.729061     -1.295921      2.912833
  H      -5.720093     -1.952919      4.132123
  H      -7.941955     -4.010340      4.615726
  H      -7.978863     -2.346778      5.183547
  H      -6.150588     -2.703317      6.728845
  H      -5.607512     -4.131382      5.855071
  H      -7.542830     -6.064842      5.684508
  H      -8.744143     -7.573209      7.205845
  H      -8.607835     -8.981113      8.896708
  H      -9.818645    -10.515968     10.408662
  H     -11.226477     -9.605995     12.257553
  H     -11.410867     -7.137911     12.558493
  H     -10.238211     -5.603813     11.019206
  H      -8.297607     -4.708323     10.392540
  H      -7.134951     -3.179187      8.847382
  H      -0.621598     -4.273954      6.199897
  H      -0.882896     -4.216085      7.962837
  H      -0.942886     -5.771357      7.105555
  H      -2.844609     -3.397845      6.687249
  H      -3.749909     -4.047316      8.617854
  H      -4.589854     -5.185830      7.585667
  H      -2.129979     -5.803233      9.320096
  H      -2.953546     -6.998178      8.313849
  H      -3.550767     -4.558597     11.114675
  H      -5.249483     -4.885020     12.869990
  H      -7.011607     -9.024701     13.046657
  H      -8.762211     -9.314371     14.769144
  H      -9.866642     -7.322445     15.785903
  H      -9.209181     -5.035672     15.034598
  H      -7.481322     -4.749434     13.286648
  H      -6.623608     -8.446251     10.875044
  H      -4.905191     -8.127817      9.131692
  N      -3.207443     -2.226478      4.464168
  N      -2.241300     -1.537878      5.105837
  H      -1.291468     -1.935792      5.081768
  H      -2.247967     -0.530691      4.937391
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792741709058
  N      -2.188674     -3.969665      2.375578
  C      -2.188887     -5.147486      1.511351
  C      -2.651418     -6.366532      2.295768
  N      -3.878961     -6.053003      3.056680
  C      -5.088076     -5.963844      2.210825
  C      -6.117113     -5.049346      2.863482
  N      -5.465807     -3.841922      3.371185
  Mo     -3.550099     -3.937205      3.867553
  N      -3.130300     -5.026973      5.486550
  C      -3.097018     -6.479284      5.352856
  C      -4.056395     -6.910407      4.247715
  H      -3.421040     -6.974640      6.284532
  H      -2.074565     -6.855843      5.144074
  H      -5.086959     -6.764266      4.601120
  H      -3.928278     -7.978772      3.989776
  H      -6.888920     -4.807193      2.111978
  H      -6.642797     -5.593893      3.673869
  H      -4.779333     -5.528619      1.250290
  H      -5.513850     -6.965543      2.010383
  H      -1.178978     -5.368590      1.119527
  H      -2.834185     -5.003010      0.619377
  H      -1.878062     -6.631142      3.030162
  H      -2.805684     -7.237140      1.630834
  C      -0.385335     -2.888612      0.996046
  C      -1.720448     -2.732160      1.731287
  C      -2.812080     -2.114873      0.836122
  C      -2.552957     -0.648654      0.449570
  C      -3.817613      0.032927     -0.001130
  C      -4.796078      0.390641      0.939844
  C      -6.001592      0.961564      0.544441
  C      -6.280480      1.200470     -0.813498
  C      -7.567724      1.795358     -1.234143
  C      -7.638253      2.671112     -2.332373
  C      -8.853535      3.228014     -2.729686
  C     -10.028297      2.922831     -2.037373
  C      -9.974429      2.054548     -0.944010
  C      -8.758879      1.497643     -0.547510
  C      -5.297298      0.849788     -1.753797
  C      -4.090512      0.276341     -1.352985
  C      -7.205026     -2.213054      2.606318
  C      -6.380462     -2.758924      3.778039
  C      -7.296056     -3.178042      4.945211
  C      -6.510821     -3.594908      6.196541
  C      -7.259865     -4.492644      7.143681
  C      -7.712652     -5.752395      6.719418
  C      -8.383083     -6.612761      7.582363
  C      -8.627027     -6.256124      8.920987
  C      -9.339219     -7.173445      9.836451
  C      -9.241800     -8.568880      9.684864
  C      -9.917281     -9.435686     10.543386
  C     -10.704670     -8.927958     11.579378
  C     -10.807495     -7.545549     11.746863
  C     -10.134257     -6.680411     10.886416
  C      -8.163783     -5.001600      9.350703
  C      -7.497516     -4.140427      8.478874
  C      -1.201088     -4.706471      7.030240
  C      -2.698484     -4.483760      6.781253
  C      -3.593121     -4.928165      7.973407
  C      -3.106253     -6.070495      8.884401
  C      -4.102313     -6.319475      9.987823
  C      -4.227697     -5.416702     11.054612
  C      -5.192993     -5.595028     12.041233
  C      -6.074017     -6.690546     12.004892
  C      -7.112302     -6.867571     13.042781
  C      -7.499186     -8.148305     13.473574
  C      -8.479711     -8.311094     14.450752
  C      -9.097486     -7.196573     15.022635
  C      -8.725342     -5.916479     14.604433
  C      -7.745540     -5.754860     13.625756
  C      -5.938193     -7.602196     10.945825
  C      -4.974377     -7.414879      9.956149
  H       0.363038     -3.367300      1.644712
  H       0.001998     -1.902616      0.701823
  H      -0.485919     -3.489781      0.079942
  H      -1.561145     -2.016173      2.553539
  H      -3.753045     -2.161851      1.406488
  H      -2.961193     -2.719554     -0.074581
  H      -1.785760     -0.579642     -0.336504
  H      -2.154553     -0.124028      1.335792
  H      -4.605477      0.213334      2.002034
  H      -6.733934      1.249002      1.301266
  H      -6.722886      2.936221     -2.864727
  H      -8.882082      3.912084     -3.579958
  H     -10.979382      3.358873     -2.347619
  H     -10.887274      1.801760     -0.401116
  H      -8.732377      0.799808      0.291571
  H      -5.492090      1.003219     -2.816995
  H      -3.347791      0.001632     -2.106419
  H      -7.970762     -2.927615      2.267833
  H      -6.556360     -1.966398      1.754251
  H      -7.727600     -1.294784      2.913375
  H      -5.718890     -1.952394      4.132671
  H      -7.941113     -4.009456      4.616617
  H      -7.978146     -2.345696      5.183715
  H      -6.149982     -2.701977      6.729548
  H      -5.606827     -4.130245      5.856069
  H      -7.540844     -6.063978      5.685427
  H      -8.742747     -7.572366      7.206420
  H      -8.607522     -8.979741      8.897325
  H      -9.818646    -10.514707     10.408931
  H     -11.227348     -9.604846     12.257207
  H     -11.412405     -7.136722     12.557730
  H     -10.239302     -5.602515     11.018804
  H      -8.298885     -4.706538     10.392690
  H      -7.135875     -3.177375      8.847856
  H      -0.620794     -4.275716      6.200882
  H      -0.882246     -4.218053      7.963802
  H      -0.943057     -5.773187      7.106229
  H      -2.843290     -3.398446      6.688108
  H      -3.749780     -4.048141      8.618163
  H      -4.589690     -5.186223      7.585567
  H      -2.130456     -5.804337      9.320494
  H      -2.953809     -6.998983      8.313913
  H      -3.551085     -4.560136     11.115147
  H      -5.249698     -4.887066     12.870379
  H      -7.012749     -9.026391     13.045539
  H      -8.762747     -9.316328     14.768630
  H      -9.866217     -7.324561     15.786676
  H      -9.208559     -5.037604     15.035961
  H      -7.481303     -4.751081     13.287383
  H      -6.624774     -8.447085     10.874067
  H      -4.906089     -8.128435      9.130805
  N      -3.206511     -2.226261      4.464566
  N      -2.240710     -1.537346      5.106283
  H      -1.290974     -1.935275      5.082929
  H      -2.247385     -0.530194      4.937361
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792742231954
  N      -2.188078     -3.968660      2.376002
  C      -2.188323     -5.146265      1.511475
  C      -2.651076     -6.365600      2.295335
  N      -3.878518     -6.052319      3.056470
  C      -5.087731     -5.962720      2.210859
  C      -6.116519     -5.048382      2.864142
  N      -5.464970     -3.841231      3.372094
  Mo     -3.549286     -3.936854      3.868362
  N      -3.129782     -5.027192      5.486987
  C      -3.096244     -6.479429      5.352465
  C      -4.055770     -6.910180      4.247231
  H      -3.420035     -6.975236      6.284027
  H      -2.073768     -6.855730      5.143229
  H      -5.086345     -6.764469      4.600770
  H      -3.927485     -7.978433      3.988895
  H      -6.888437     -4.805780      2.112849
  H      -6.642220     -5.593107      3.674470
  H      -4.779173     -5.527016      1.250471
  H      -5.513731     -6.964232      2.009895
  H      -1.178461     -5.367419      1.119644
  H      -2.833531     -5.001351      0.619542
  H      -1.877742     -6.630740      3.029557
  H      -2.805414     -7.235854      1.629970
  C      -0.385487     -2.887081      0.995998
  C      -1.720455     -2.730987      1.731575
  C      -2.812532     -2.114202      0.836691
  C      -2.553353     -0.648454      0.448363
  C      -3.818071      0.032766     -0.002595
  C      -4.795343      0.393130      0.938608
  C      -6.000934      0.963781      0.543177
  C      -6.281125      1.199698     -0.815003
  C      -7.568435      1.794452     -1.235547
  C      -7.639636      2.667875     -2.335577
  C      -8.854973      3.224887     -2.732600
  C     -10.029078      2.922127     -2.038194
  C      -9.974549      2.056164     -0.943026
  C      -8.758970      1.499201     -0.546768
  C      -5.299128      0.846311     -1.755557
  C      -4.092245      0.273192     -1.354738
  C      -7.203769     -2.211771      2.607408
  C      -6.379472     -2.758156      3.779103
  C      -7.295202     -3.177160      4.946208
  C      -6.510072     -3.594007      6.197635
  C      -7.259297     -4.491716      7.144638
  C      -7.711716     -5.751588      6.720389
  C      -8.382390     -6.611961      7.583127
  C      -8.626970     -6.255190      8.921586
  C      -9.339480     -7.172479      9.836812
  C      -9.241905     -8.567922      9.685370
  C      -9.917704     -9.434698     10.543660
  C     -10.705640     -8.926952     11.579208
  C     -10.808590     -7.544567     11.746573
  C     -10.134995     -6.679447     10.886392
  C      -8.164098     -5.000554      9.351334
  C      -7.497577     -4.139384      8.479664
  C      -1.200811     -4.707810      7.031052
  C      -2.698047     -4.484589      6.781924
  C      -3.593132     -4.929114      7.973665
  C      -3.106591     -6.071654      8.884577
  C      -4.102913     -6.320708      9.987720
  C      -4.228176     -5.418206     11.054754
  C      -5.193522     -5.596615     12.041294
  C      -6.074697     -6.692007     12.004629
  C      -7.112872     -6.869195     13.042580
  C      -7.500007     -8.149962     13.472990
  C      -8.480344     -8.312851     14.450358
  C      -9.097680     -7.198375     15.022780
  C      -8.725313     -5.918260     14.604923
  C      -7.745734     -5.756559     13.626050
  C      -5.938984     -7.603382     10.945245
  C      -4.975150     -7.415929      9.955650
  H       0.363249     -3.365281      1.644591
  H       0.001364     -1.901074      0.701268
  H      -0.486102     -3.488695      0.080203
  H      -1.561106     -2.014916      2.553751
  H      -3.753105     -2.160345      1.407743
  H      -2.962511     -2.719697     -0.073307
  H      -1.786507     -0.580533     -0.338111
  H      -2.154422     -0.122866      1.333725
  H      -4.603660      0.218341      2.001008
  H      -6.732280      1.253482      1.300132
  H      -6.724782      2.931261     -2.869478
  H      -8.884051      3.907177     -3.584269
  H     -10.980159      3.358231     -2.348240
  H     -10.886871      1.805184     -0.398589
  H      -8.731968      0.803151      0.293765
  H      -5.494950      0.997400     -2.818901
  H      -3.350416     -0.003556     -2.108327
  H      -7.969249     -2.926232      2.268216
  H      -6.554881     -1.964456      1.755728
  H      -7.726613     -1.293786      2.914814
  H      -5.717711     -1.951842      4.133928
  H      -7.940255     -4.008622      4.617704
  H      -7.977323     -2.344787      5.184463
  H      -6.149283     -2.701081      6.730667
  H      -5.606114     -4.129427      5.857235
  H      -7.539440     -6.063234      5.686528
  H      -8.741771     -7.571640      7.207172
  H      -8.607177     -8.978798      8.898199
  H      -9.818902    -10.513712     10.409374
  H     -11.228577     -9.603831     12.256848
  H     -11.413883     -7.135745     12.557151
  H     -10.240086     -5.601548     11.018660
  H      -8.299795     -4.705342     10.393206
  H      -7.136320     -3.176218      8.848642
  H      -0.620292     -4.277095      6.201793
  H      -0.881874     -4.219704      7.964731
  H      -0.943230     -5.774646      7.106824
  H      -2.842444     -3.399177      6.689265
  H      -3.749942     -4.049212      8.618578
  H      -4.589606     -5.186997      7.585482
  H      -2.130882     -5.805636      9.320897
  H      -2.954117     -7.000102      8.314042
  H      -3.551289     -4.561917     11.115609
  H      -5.250019     -4.888923     12.870691
  H      -7.013849     -9.028048     13.044591
  H      -8.763549     -9.318093     14.768006
  H      -9.866194     -7.326436     15.787031
  H      -9.208173     -5.039430     15.036892
  H      -7.481350     -4.752757     13.287936
  H      -6.625710     -8.448144     10.873214
  H      -4.906900     -8.129220      9.130090
  N      -3.205595     -2.226019      4.465698
  N      -2.239296     -1.537375      5.107184
  H      -1.289675     -1.935649      5.083136
  H      -2.245628     -0.530280      4.938092
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792742853031
  N      -2.187045     -3.967387      2.376676
  C      -2.187268     -5.144715      1.511810
  C      -2.650309     -6.364404      2.295015
  N      -3.877668     -6.051374      3.056303
  C      -5.086914     -5.961193      2.210891
  C      -6.115380     -5.047008      2.864838
  N      -5.463513     -3.840237      3.373193
  Mo     -3.547887     -3.936364      3.869549
  N      -3.128869     -5.027543      5.487642
  C      -3.095327     -6.479689      5.352226
  C      -4.054836     -6.909845      4.246664
  H      -3.419271     -6.975972      6.283514
  H      -2.072824     -6.855760      5.142822
  H      -5.085478     -6.764569      4.600167
  H      -3.926396     -7.977979      3.987891
  H      -6.887245     -4.803752      2.113667
  H      -6.641313     -5.591940      3.674941
  H      -4.778434     -5.524958      1.250716
  H      -5.513271     -6.962447      2.009254
  H      -1.177443     -5.365845      1.119998
  H      -2.832313     -4.999201      0.619901
  H      -1.877092     -6.630158      3.029142
  H      -2.804637     -7.234301      1.629196
  C      -0.385587     -2.885008      0.995815
  C      -1.720325     -2.729482      1.731972
  C      -2.813113     -2.113511      0.837431
  C      -2.553896     -0.648490      0.446299
  C      -3.818893      0.032180     -0.004723
  C      -4.794094      0.396777      0.936990
  C      -5.999881      0.967196      0.541714
  C      -6.282337      1.198546     -0.816793
  C      -7.569758      1.793352     -1.236981
  C      -7.642136      2.662643     -2.340214
  C      -8.857567      3.219808     -2.736725
  C     -10.030574      2.921373     -2.038597
  C      -9.974855      2.059474     -0.940284
  C      -8.759198      1.502298     -0.544605
  C      -5.302448      0.840798     -1.757901
  C      -4.095386      0.267948     -1.357266
  C      -7.201465     -2.209773      2.608641
  C      -6.377746     -2.757002      3.780385
  C      -7.293902     -3.175860      4.947173
  C      -6.509106     -3.592752      6.198819
  C      -7.258604     -4.490561      7.145512
  C      -7.710787     -5.750471      6.721125
  C      -8.381772     -6.610881      7.583595
  C      -8.626891     -6.254104      8.921931
  C      -9.339763     -7.171382      9.836877
  C      -9.242218     -8.566849      9.685483
  C      -9.918504     -9.433569     10.543443
  C     -10.706970     -8.925760     11.578525
  C     -10.809913     -7.543389     11.745854
  C     -10.135814     -6.678304     10.886027
  C      -8.164237     -4.999449      9.351841
  C      -7.497432     -4.138216      8.480434
  C      -1.200266     -4.709392      7.032322
  C      -2.697372     -4.485664      6.782989
  C      -3.592986     -4.930336      7.974189
  C      -3.107078     -6.073345      8.884828
  C      -4.103679     -6.322424      9.987715
  C      -4.228627     -5.420341     11.055133
  C      -5.194041     -5.598829     12.041582
  C      -6.075604     -6.693940     12.004457
  C      -7.113718     -6.871270     13.042459
  C      -7.501466     -8.152078     13.472195
  C      -8.481622     -8.314997     14.449756
  C      -9.098163     -7.200479     15.023027
  C      -8.725258     -5.920317     14.605756
  C      -7.745897     -5.758615     13.626686
  C      -5.940279     -7.604785     10.944581
  C      -4.976397     -7.417237      9.955079
  H       0.363538     -3.362778      1.644307
  H       0.000700     -1.898938      0.700604
  H      -0.486309     -3.487041      0.080309
  H      -1.560940     -2.013259      2.554018
  H      -3.753143     -2.158388      1.409521
  H      -2.964341     -2.720364     -0.071474
  H      -1.787780     -0.582348     -0.341047
  H      -2.153864     -0.121426      1.330297
  H      -4.600565      0.225790      1.999658
  H      -6.729487      1.260422      1.298988
  H      -6.728004      2.922674     -2.877194
  H      -8.887516      3.898870     -3.590955
  H     -10.981706      3.357639     -2.348227
  H     -10.886342      1.811849     -0.392899
  H      -8.731341      0.809320      0.298427
  H      -5.500083      0.988321     -2.821422
  H      -3.355158     -0.012091     -2.111225
  H      -7.966484     -2.924119      2.268230
  H      -6.552089     -1.961389      1.757674
  H      -7.724848     -1.292275      2.916544
  H      -5.715802     -1.951021      4.135635
  H      -7.939026     -4.007216      4.618525
  H      -7.975942     -2.343351      5.185161
  H      -6.148527     -2.699860      6.732026
  H      -5.605088     -4.128179      5.858567
  H      -7.538048     -6.062199      5.687333
  H      -8.740879     -7.570646      7.207499
  H      -8.607121     -8.977780      8.898656
  H      -9.819692    -10.512589     10.409296
  H     -11.230308     -9.602606     12.255889
  H     -11.415564     -7.134550     12.556162
  H     -10.240881     -5.600381     11.018189
  H      -8.300422     -4.704265     10.393622
  H      -7.136520     -3.174965      8.849491
  H      -0.619497     -4.279034      6.203051
  H      -0.881259     -4.221309      7.966002
  H      -0.943072     -5.776327      7.108139
  H      -2.841457     -3.400147      6.690847
  H      -3.749850     -4.050626      8.619345
  H      -4.589431     -5.187762      7.585599
  H      -2.131408     -5.807741      9.321449
  H      -2.954841     -7.001711      8.314133
  H      -3.551263     -4.564433     11.116398
  H      -5.250179     -4.891485     12.871347
  H      -7.015896     -9.030213     13.043168
  H      -8.765265     -9.320258     14.766965
  H      -9.866436     -7.328548     15.787516
  H      -9.207479     -5.041476     15.038399
  H      -7.481095     -4.754770     13.289041
  H      -6.627269     -8.449287     10.872114
  H      -4.908372     -8.130163      9.129144
  N      -3.204004     -2.225743      4.467427
  N      -2.237498     -1.537205      5.108965
  H      -1.287887     -1.935423      5.084356
  H      -2.243672     -0.530098      4.939970
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792743049004
  N      -2.186432     -3.966359      2.377125
  C      -2.186726     -5.143396      1.511839
  C      -2.649729     -6.363393      2.294593
  N      -3.876972     -6.050603      3.056156
  C      -5.086353     -5.959935      2.211025
  C      -6.114538     -5.045879      2.865576
  N      -5.462378     -3.839399      3.374219
  Mo     -3.546746     -3.935973      3.870534
  N      -3.127943     -5.027887      5.488076
  C      -3.094522     -6.479997      5.352034
  C      -4.053969     -6.909627      4.246164
  H      -3.418706     -6.976741      6.283037
  H      -2.071932     -6.855857      5.142601
  H      -5.084667     -6.764624      4.599693
  H      -3.925427     -7.977659      3.987012
  H      -6.886439     -4.802145      2.114573
  H      -6.640522     -5.591019      3.675516
  H      -4.777980     -5.523327      1.250979
  H      -5.512972     -6.961000      2.008971
  H      -1.176946     -5.364354      1.119791
  H      -2.831864     -4.997393      0.620071
  H      -1.876467     -6.629518      3.028586
  H      -2.804064     -7.233062      1.628462
  C      -0.385812     -2.883202      0.995809
  C      -1.720379     -2.728196      1.732417
  C      -2.813696     -2.112752      0.838164
  C      -2.554507     -0.648244      0.445072
  C      -3.819703      0.031949     -0.006040
  C      -4.793297      0.400050      0.935957
  C      -5.999230      0.970168      0.540672
  C      -6.283412      1.197631     -0.818132
  C      -7.570872      1.792388     -1.238203
  C      -7.644152      2.658341     -2.344011
  C      -8.859624      3.215519     -2.740248
  C     -10.031797      2.920522     -2.039230
  C      -9.975186      2.062008     -0.938308
  C      -8.759508      1.504754     -0.542959
  C      -5.305191      0.836264     -1.759569
  C      -4.098003      0.263763     -1.358914
  C      -7.199519     -2.207964      2.609942
  C      -6.376297     -2.755995      3.781691
  C      -7.292824     -3.174888      4.948150
  C      -6.508263     -3.591986      6.199892
  C      -7.257907     -4.490010      7.146277
  C      -7.709727     -5.750006      6.721771
  C      -8.380985     -6.610446      7.584004
  C      -8.626775     -6.253588      8.922195
  C      -9.340047     -7.170799      9.836900
  C      -9.242668     -8.566281      9.685558
  C      -9.919487     -9.432884     10.543200
  C     -10.708332     -8.924935     11.577895
  C     -10.811094     -7.542560     11.745200
  C     -10.136465     -6.677592     10.885680
  C      -8.164429     -4.998859      9.352219
  C      -7.497321     -4.137612      8.481077
  C      -1.199662     -4.710692      7.033195
  C      -2.696664     -4.486609      6.783763
  C      -3.592544     -4.931499      7.974587
  C      -3.107162     -6.074924      8.884932
  C      -4.103912     -6.323941      9.987724
  C      -4.228597     -5.422106     11.055375
  C      -5.194122     -5.600510     12.041721
  C      -6.076169     -6.695209     12.004263
  C      -7.114401     -6.872476     13.042187
  C      -7.502894     -8.153266     13.471292
  C      -8.483079     -8.316087     14.448842
  C      -9.098855     -7.201485     15.022779
  C      -8.725236     -5.921322     14.606085
  C      -7.745873     -5.759729     13.627015
  C      -5.941087     -7.605870     10.944152
  C      -4.977089     -7.418435      9.954740
  H       0.363420     -3.361108      1.644065
  H       0.000233     -1.897018      0.700808
  H      -0.486631     -3.485029      0.080205
  H      -1.561040     -2.011978      2.554466
  H      -3.753351     -2.156823      1.410928
  H      -2.965683     -2.720570     -0.069959
  H      -1.788922     -0.583418     -0.342872
  H      -2.153774     -0.120074      1.328070
  H      -4.598384      0.232193      1.998858
  H      -6.727463      1.266235      1.298144
  H      -6.730658      2.915889     -2.883113
  H      -8.890234      3.892022     -3.596473
  H     -10.982977      3.356870     -2.348609
  H     -10.886029      1.817101     -0.388587
  H      -8.731050      0.814324      0.302148
  H      -5.504233      0.980709     -2.823254
  H      -3.359087     -0.019124     -2.113104
  H      -7.964165     -2.922209      2.268483
  H      -6.549716     -1.958666      1.759576
  H      -7.723363     -1.290891      2.918313
  H      -5.714202     -1.950334      4.137362
  H      -7.938071     -4.006025      4.619202
  H      -7.974687     -2.342243      5.186203
  H      -6.147856     -2.699178      6.733338
  H      -5.604201     -4.127304      5.859620
  H      -7.536608     -6.061781      5.688104
  H      -8.739838     -7.570224      7.207791
  H      -8.607345     -8.977344      8.899004
  H      -9.820825    -10.511922     10.409150
  H     -11.232142     -9.601683     12.254989
  H     -11.417012     -7.133617     12.555269
  H     -10.241434     -5.599656     11.017744
  H      -8.301175     -4.703630     10.393915
  H      -7.136777     -3.174262      8.850179
  H      -0.618659     -4.280524      6.203941
  H      -0.880665     -4.222675      7.966918
  H      -0.942712     -5.777652      7.108988
  H      -2.840638     -3.401069      6.691947
  H      -3.749392     -4.051961      8.619923
  H      -4.588994     -5.188519      7.585755
  H      -2.131470     -5.809714      9.321803
  H      -2.955232     -7.003239      8.314049
  H      -3.550852     -4.566474     11.116881
  H      -5.249936     -4.893451     12.871695
  H      -7.017900     -9.031476     13.041759
  H      -8.767302     -9.321339     14.765573
  H      -9.867111     -7.329467     15.787301
  H      -9.206904     -5.042409     15.039214
  H      -7.480506     -4.755873     13.289838
  H      -6.628285     -8.450162     10.871379
  H      -4.909381     -8.131085      9.128566
  N      -3.202666     -2.225545      4.468795
  N      -2.235583     -1.537470      5.110227
  H      -1.286103     -1.935980      5.084919
  H      -2.241354     -0.530406      4.941278
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792743538978
  N      -2.186023     -3.965346      2.377750
  C      -2.186388     -5.142135      1.512110
  C      -2.649298     -6.362329      2.294520
  N      -3.876448     -6.049673      3.056205
  C      -5.085866     -5.958303      2.211274
  C      -6.113787     -5.044312      2.866348
  N      -5.461288     -3.838267      3.375577
  Mo     -3.545613     -3.935505      3.871836
  N      -3.126928     -5.028360      5.488672
  C      -3.094173     -6.480423      5.352080
  C      -4.053543     -6.909212      4.245792
  H      -3.418934     -6.977488      6.282690
  H      -2.071647     -6.856433      5.142856
  H      -5.084233     -6.764081      4.599316
  H      -3.925261     -7.977169      3.986216
  H      -6.885578     -4.799948      2.115430
  H      -6.639964     -5.589739      3.675947
  H      -4.777433     -5.521347      1.251419
  H      -5.512752     -6.959164      2.008796
  H      -1.176660     -5.362839      1.119840
  H      -2.831617     -4.995796      0.620491
  H      -1.876054     -6.628642      3.028468
  H      -2.803608     -7.231884      1.628217
  C      -0.386350     -2.881420      0.995800
  C      -1.720696     -2.726917      1.732968
  C      -2.814633     -2.112080      0.839012
  C      -2.555366     -0.648144      0.443760
  C      -3.820719      0.031583     -0.007557
  C      -4.792562      0.403798      0.934609
  C      -5.998588      0.973685      0.539172
  C      -6.284581      1.196774     -0.819983
  C      -7.572010      1.791656     -1.240048
  C      -7.646166      2.653802     -2.348802
  C      -8.861648      3.211238     -2.744754
  C     -10.032951      2.920277     -2.040613
  C      -9.975452      2.065529     -0.936811
  C      -8.759815      1.508014     -0.541726
  C      -5.308197      0.831122     -1.761669
  C      -4.100941      0.258880     -1.360817
  C      -7.197284     -2.205521      2.611712
  C      -6.374731     -2.754604      3.783426
  C      -7.291739     -3.173650      4.949429
  C      -6.507454     -3.591090      6.201232
  C      -7.257150     -4.489551      7.147170
  C      -7.708409     -5.749625      6.722389
  C      -8.379891     -6.610240      7.584291
  C      -8.626487     -6.253481      8.922350
  C      -9.340125     -7.170794      9.836679
  C      -9.242796     -8.566256      9.685201
  C      -9.920137     -9.432900     10.542376
  C     -10.709437     -8.924993     11.576757
  C     -10.812107     -7.542632     11.744233
  C     -10.136979     -6.677637     10.885144
  C      -8.164601     -4.998685      9.352629
  C      -7.497236     -4.137279      8.481881
  C      -1.198854     -4.712200      7.034230
  C      -2.695788     -4.487700      6.784716
  C      -3.591912     -4.932812      7.975227
  C      -3.107164     -6.076807      8.885116
  C      -4.103990     -6.325662      9.987909
  C      -4.228279     -5.424082     11.055774
  C      -5.193966     -5.602212     12.042027
  C      -6.076547     -6.696492     12.004307
  C      -7.114969     -6.873535     13.042113
  C      -7.504458     -8.154284     13.470462
  C      -8.484747     -8.316887     14.447942
  C      -9.099578     -7.202122     15.022650
  C      -8.724945     -5.921984     14.606698
  C      -7.745500     -5.760601     13.627674
  C      -5.941861     -7.606938     10.944008
  C      -4.977797     -7.419669      9.954633
  H       0.362998     -3.359602      1.643751
  H      -0.000478     -1.895056      0.701132
  H      -0.487373     -3.482889      0.079968
  H      -1.561383     -2.010644      2.554969
  H      -3.753888     -2.155272      1.412545
  H      -2.967410     -2.721022     -0.068261
  H      -1.790293     -0.584800     -0.344798
  H      -2.153939     -0.118709      1.325687
  H      -4.596239      0.239448      1.997786
  H      -6.725304      1.273044      1.296804
  H      -6.733233      2.908210     -2.890451
  H      -8.892878      3.884777     -3.603312
  H     -10.984106      3.356772     -2.349857
  H     -10.885571      1.823698     -0.384671
  H      -8.730795      0.820410      0.305673
  H      -5.508709      0.972074     -2.825548
  H      -3.363498     -0.027374     -2.115163
  H      -7.961536     -2.919576      2.268978
  H      -6.546946     -1.955189      1.762069
  H      -7.721612     -1.288925      2.920672
  H      -5.712404     -1.949412      4.139668
  H      -7.937151     -4.004484      4.620023
  H      -7.973367     -2.340833      5.187711
  H      -6.147312     -2.698407      6.735056
  H      -5.603287     -4.126129      5.860861
  H      -7.534701     -6.061424      5.688793
  H      -8.738275     -7.570085      7.207825
  H      -8.607158     -8.977330      8.898877
  H      -9.821538    -10.511940     10.408270
  H     -11.233705     -9.601759     12.253463
  H     -11.418339     -7.133713     12.554096
  H     -10.241976     -5.599721     11.017257
  H      -8.301936     -4.703574     10.394261
  H      -7.137127     -3.173857      8.851133
  H      -0.617672     -4.282386      6.204936
  H      -0.879802     -4.224116      7.967891
  H      -0.942136     -5.779198      7.110154
  H      -2.839668     -3.402136      6.693121
  H      -3.748629     -4.053441      8.620854
  H      -4.588467     -5.189279      7.586150
  H      -2.131367     -5.812245      9.322199
  H      -2.955774     -7.005013      8.313907
  H      -3.550123     -4.568795     11.117450
  H      -5.249541     -4.895196     12.872147
  H      -7.020210     -9.032636     13.040317
  H      -8.769766     -9.322126     14.764044
  H      -9.867886     -7.329927     15.787146
  H      -9.205860     -5.042950     15.040420
  H      -7.479315     -4.756743     13.291116
  H      -6.629328     -8.450978     10.870964
  H      -4.910515     -8.132148      9.128234
  N      -3.201012     -2.225286      4.470243
  N      -2.233629     -1.537600      5.111746
  H      -1.284289     -1.936460      5.086361
  H      -2.238923     -0.530528      4.942685
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792744120453
  N      -2.186042     -3.964658      2.378134
  C      -2.186526     -5.141339      1.512284
  C      -2.649155     -6.361582      2.294682
  N      -3.876212     -6.048965      3.056527
  C      -5.085710     -5.957063      2.211765
  C      -6.113424     -5.042987      2.867099
  N      -5.460624     -3.837311      3.376860
  Mo     -3.544860     -3.935091      3.872892
  N      -3.125961     -5.028618      5.489188
  C      -3.093908     -6.480695      5.352315
  C      -4.053423     -6.908812      4.245861
  H      -3.419022     -6.977908      6.282735
  H      -2.071481     -6.857051      5.143169
  H      -5.084032     -6.763347      4.599554
  H      -3.925546     -7.976740      3.985952
  H      -6.885092     -4.798163      2.116213
  H      -6.639759     -5.588604      3.676434
  H      -4.777232     -5.520026      1.251969
  H      -5.512787     -6.957810      2.009211
  H      -1.176842     -5.361812      1.119683
  H      -2.832041     -4.994972      0.620847
  H      -1.875791     -6.627794      3.028559
  H      -2.803512     -7.231157      1.628392
  C      -0.386955     -2.880347      0.995769
  C      -1.721138     -2.726079      1.733309
  C      -2.815483     -2.111588      0.839594
  C      -2.556134     -0.648012      0.443123
  C      -3.821535      0.031453     -0.008445
  C      -4.792236      0.406545      0.933740
  C      -5.998352      0.976198      0.538121
  C      -6.285570      1.196157     -0.821292
  C      -7.572935      1.791062     -1.241519
  C      -7.647476      2.650544     -2.352312
  C      -8.862805      3.208053     -2.748416
  C     -10.033625      2.919958     -2.042291
  C      -9.975762      2.067882     -0.936430
  C      -8.760248      1.510145     -0.541325
  C      -5.310381      0.827524     -1.763064
  C      -4.103039      0.255547     -1.361979
  C      -7.195734     -2.203520      2.613391
  C      -6.373676     -2.753433      3.785028
  C      -7.290997     -3.172652      4.950733
  C      -6.506879     -3.590519      6.202511
  C      -7.256597     -4.489322      7.148111
  C      -7.707489     -5.749389      6.723043
  C      -8.379162     -6.610165      7.584647
  C      -8.626342     -6.253586      8.922623
  C      -9.340353     -7.171012      9.836561
  C      -9.243208     -8.566430      9.684783
  C      -9.920970     -9.433180     10.541503
  C     -10.710457     -8.925414     11.575788
  C     -10.812963     -7.543069     11.743568
  C     -10.137458     -6.677978     10.884889
  C      -8.164786     -4.998770      9.353193
  C      -7.497201     -4.137215      8.482793
  C      -1.197849     -4.713441      7.034903
  C      -2.694681     -4.488404      6.785371
  C      -3.590899     -4.933569      7.975801
  C      -3.106630     -6.078016      8.885331
  C      -4.103584     -6.326759      9.988055
  C      -4.227793     -5.425241     11.056027
  C      -5.193662     -5.603241     12.042126
  C      -6.076607     -6.697204     12.004134
  C      -7.115291     -6.874083     13.041705
  C      -7.505588     -8.154806     13.469364
  C      -8.486061     -8.317314     14.446636
  C      -9.100254     -7.202504     15.021899
  C      -8.724822     -5.922376     14.606647
  C      -7.745202     -5.761062     13.627802
  C      -5.942018     -7.607586     10.943778
  C      -4.977734     -7.420531      9.954546
  H       0.362428     -3.358967      1.643349
  H      -0.001029     -1.893840      0.701621
  H      -0.488207     -3.481266      0.079592
  H      -1.561800     -2.009767      2.555259
  H      -3.754459     -2.154318      1.413595
  H      -2.968683     -2.721174     -0.067174
  H      -1.791312     -0.585515     -0.345714
  H      -2.154454     -0.117814      1.324435
  H      -4.594992      0.244657      1.997138
  H      -6.724065      1.277824      1.295815
  H      -6.734893      2.902836     -2.895443
  H      -8.894292      3.879546     -3.608559
  H     -10.984708      3.356692     -2.351512
  H     -10.885560      1.828425     -0.382506
  H      -8.731025      0.824614      0.307755
  H      -5.511878      0.965980     -2.827096
  H      -3.366592     -0.033088     -2.116389
  H      -7.959799     -2.917342      2.269758
  H      -6.545030     -1.952530      1.764225
  H      -7.720273     -1.287205      2.922811
  H      -5.711099     -1.948658      4.141710
  H      -7.936580     -4.003216      4.620991
  H      -7.972383     -2.339699      5.189304
  H      -6.146860     -2.697976      6.736655
  H      -5.602666     -4.125338      5.861985
  H      -7.533445     -6.061044      5.689499
  H      -8.737240     -7.570017      7.207932
  H      -8.607473     -8.977431      8.898531
  H      -9.822541    -10.512200     10.407150
  H     -11.235065     -9.602258     12.252127
  H     -11.419365     -7.134230     12.553321
  H     -10.242394     -5.600091     11.017217
  H      -8.302608     -4.703746     10.394825
  H      -7.137406     -3.173721      8.852254
  H      -0.616426     -4.283692      6.205679
  H      -0.878707     -4.225570      7.968655
  H      -0.941512     -5.780509      7.110729
  H      -2.838293     -3.402822      6.693886
  H      -3.747264     -4.054321      8.621637
  H      -4.587565     -5.189501      7.586677
  H      -2.130737     -5.814030      9.322582
  H      -2.955635     -7.006094      8.313797
  H      -3.549472     -4.570077     11.117867
  H      -5.249092     -4.896426     12.872304
  H      -7.021910     -9.033200     13.038745
  H      -8.771745     -9.322555     14.762109
  H      -9.868742     -7.330236     15.786213
  H      -9.205274     -5.043283     15.040778
  H      -7.478395     -4.757180     13.291814
  H      -6.629723     -8.451349     10.870492
  H      -4.910698     -8.132897      9.128046
  N      -3.199739     -2.225003      4.471220
  N      -2.231695     -1.537902      5.112390
  H      -1.282627     -1.937378      5.086678
  H      -2.236467     -0.530854      4.943173
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792640982598
  N      -2.182042     -3.958197      2.381833
  C      -2.175683     -5.134727      1.515587
  C      -2.635906     -6.357232      2.295992
  N      -3.864904     -6.048866      3.056678
  C      -5.073868     -5.961320      2.210532
  C      -6.105709     -5.051016      2.864762
  N      -5.457695     -3.843496      3.376654
  Mo     -3.542253     -3.934772      3.875435
  N      -3.119125     -5.028411      5.490630
  C      -3.084882     -6.480605      5.353380
  C      -4.040880     -6.910911      4.244690
  H      -3.410988     -6.978367      6.283031
  H      -2.061459     -6.855271      5.146500
  H      -5.072575     -6.769787      4.596734
  H      -3.908391     -7.977971      3.983600
  H      -6.876645     -4.808152      2.112549
  H      -6.631859     -5.598895      3.672682
  H      -4.765881     -5.523116      1.251134
  H      -5.497122     -6.963581      2.007496
  H      -1.164210     -5.351072      1.125582
  H      -2.819419     -4.990397      0.622623
  H      -1.862751     -6.621752      3.030623
  H      -2.786946     -7.226563      1.628681
  C      -0.383443     -2.867536      1.003635
  C      -1.719306     -2.717586      1.739082
  C      -2.813825     -2.105311      0.843994
  C      -2.559045     -0.639944      0.451168
  C      -3.825401      0.034860     -0.004663
  C      -4.801683      0.404365      0.933965
  C      -6.007961      0.970756      0.534187
  C      -6.289779      1.192874     -0.825988
  C      -7.576741      1.785611     -1.250510
  C      -7.647668      2.651426     -2.356638
  C      -8.862393      3.208097     -2.755931
  C     -10.036149      2.912682     -2.057800
  C      -9.981923      2.053982     -0.956875
  C      -8.767011      1.497222     -0.558466
  C      -5.309288      0.829280     -1.764228
  C      -4.101802      0.260547     -1.358986
  C      -7.193604     -2.215065      2.604981
  C      -6.374917     -2.761255      3.780665
  C      -7.296997     -3.178276      4.943718
  C      -6.520102     -3.593018      6.201169
  C      -7.277969     -4.484939      7.146913
  C      -7.733241     -5.744494      6.724819
  C      -8.416415     -6.596880      7.585793
  C      -8.672208     -6.231571      8.919803
  C      -9.401109     -7.138814      9.832077
  C      -9.304104     -8.535798      9.695354
  C      -9.996128     -9.393051     10.550213
  C     -10.800890     -8.873932     11.566973
  C     -10.903705     -7.489843     11.719572
  C     -10.213288     -6.634261     10.863240
  C      -8.205620     -4.977716      9.347747
  C      -7.525630     -4.124993      8.478278
  C      -1.184914     -4.710099      7.028077
  C      -2.683334     -4.488412      6.785422
  C      -3.572989     -4.937156      7.979346
  C      -3.080314     -6.079845      8.886525
  C      -4.073217     -6.335183      9.991360
  C      -4.198905     -5.436196     11.061270
  C      -5.161152     -5.620716     12.049710
  C      -6.037961     -6.719664     12.012782
  C      -7.072036     -6.904251     13.053581
  C      -7.446297     -8.187614     13.487519
  C      -8.421317     -8.357406     14.468977
  C      -9.046392     -7.247445     15.041832
  C      -8.687442     -5.964824     14.619866
  C      -7.712823     -5.796213     13.637273
  C      -5.901295     -7.627884     10.950849
  C      -4.941560     -7.433558      9.958649
  H       0.365611     -3.346583      1.651366
  H       0.001326     -1.879468      0.712969
  H      -0.481888     -3.466135      0.085556
  H      -1.563247     -2.001621      2.562008
  H      -3.754075     -2.152908      1.415597
  H      -2.962246     -2.713611     -0.064488
  H      -1.791240     -0.572771     -0.334394
  H      -2.163414     -0.109521      1.335073
  H      -4.608687      0.240815      1.997872
  H      -6.738063      1.268306      1.289268
  H      -6.732830      2.909343     -2.893428
  H      -8.891098      3.884661     -3.612224
  H     -10.986665      3.348829     -2.369440
  H     -10.893904      1.808833     -0.409297
  H      -8.740378      0.807010      0.286924
  H      -5.506420      0.969610     -2.828835
  H      -3.360907     -0.023713     -2.110695
  H      -7.955462     -2.930623      2.260150
  H      -6.540237     -1.965006      1.757603
  H      -7.720451     -1.298783      2.910601
  H      -5.715457     -1.954275      4.138047
  H      -7.941719     -4.009179      4.613074
  H      -7.978967     -2.344264      5.176964
  H      -6.160936     -2.698993      6.733457
  H      -5.615517     -4.131669      5.867854
  H      -7.554385     -6.062023      5.693827
  H      -8.778218     -7.556197      7.211108
  H      -8.656799     -8.955474      8.923205
  H      -9.897209    -10.473492     10.428120
  H     -11.337240     -9.543306     12.241518
  H     -11.522247     -7.072119     12.515509
  H     -10.318547     -5.554958     10.983292
  H      -8.349631     -4.676487     10.386751
  H      -7.163037     -3.161701      8.845580
  H      -0.608428     -4.280123      6.195647
  H      -0.862352     -4.220435      7.959651
  H      -0.926014     -5.776591      7.103886
  H      -2.829797     -3.403053      6.695712
  H      -3.730065     -4.058629      8.626063
  H      -4.570002     -5.197245      7.593974
  H      -2.104752     -5.811173      9.321655
  H      -2.925984     -7.006525      8.313570
  H      -3.524914     -4.577600     11.122621
  H      -5.218162     -4.915261     12.881112
  H      -6.953505     -9.062083     13.059243
  H      -8.693951     -9.364557     14.789834
  H      -9.810857     -7.380912     15.809170
  H      -9.176683     -5.089640     15.051925
  H      -7.458839     -4.790755     13.296214
  H      -6.583923     -8.475927     10.878840
  H      -4.873042     -8.144377      9.130883
  N      -3.204504     -2.223565      4.474562
  N      -2.236561     -1.531269      5.110382
  H      -1.284223     -1.922013      5.073958
  H      -2.251847     -0.523281      4.947027
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792752999352
  N      -2.192171     -3.956322      2.380321
  C      -2.181667     -5.131503      1.511705
  C      -2.643252     -6.355950      2.288099
  N      -3.873013     -6.048271      3.048378
  C      -5.081333     -5.958608      2.201143
  C      -6.114105     -5.050903      2.857813
  N      -5.467045     -3.845068      3.375917
  Mo     -3.551431     -3.937488      3.874507
  N      -3.125471     -5.036837      5.485155
  C      -3.099969     -6.489539      5.346356
  C      -4.052450     -6.914924      4.232677
  H      -3.432785     -6.986472      6.273867
  H      -2.077691     -6.869798      5.144276
  H      -5.084913     -6.774057      4.582295
  H      -3.919824     -7.980958      3.967634
  H      -6.884609     -4.805529      2.106158
  H      -6.640206     -5.602651      3.662956
  H      -4.772748     -5.517880      1.243149
  H      -5.503806     -6.960634      1.995871
  H      -1.168687     -5.345497      1.124343
  H      -2.823056     -4.986445      0.617160
  H      -1.870987     -6.622266      3.022952
  H      -2.794586     -7.223415      1.618459
  C      -0.389054     -2.863195      1.009774
  C      -1.726327     -2.713919      1.742886
  C      -2.818273     -2.097563      0.847248
  C      -2.563606     -0.629567      0.464597
  C      -3.827698      0.044996      0.002291
  C      -4.812147      0.408289      0.934777
  C      -6.015508      0.976165      0.528323
  C      -6.286112      1.206113     -0.832785
  C      -7.568741      1.803002     -1.264386
  C      -7.627766      2.682839     -2.360106
  C      -8.837848      3.245478     -2.764825
  C     -10.018812      2.942206     -2.082464
  C      -9.976563      2.069235     -0.992232
  C      -8.766185      1.506480     -0.588422
  C      -5.298009      0.847637     -1.765031
  C      -4.093470      0.277389     -1.352960
  C      -7.217108     -2.221269      2.626875
  C      -6.386764     -2.769675      3.793125
  C      -7.297799     -3.196554      4.961755
  C      -6.509331     -3.616424      6.210666
  C      -7.256405     -4.515166      7.158744
  C      -7.715707     -5.772272      6.733623
  C      -8.390146     -6.629833      7.596456
  C      -8.633359     -6.272105      8.934835
  C      -9.354235     -7.184371      9.848327
  C      -9.246332     -8.580535      9.712166
  C      -9.929871     -9.442776     10.568766
  C     -10.738205     -8.929517     11.585736
  C     -10.852883     -7.546104     11.736826
  C     -10.169717     -6.685567     10.879681
  C      -8.162762     -5.020720      9.365675
  C      -7.490839     -4.163162      8.494796
  C      -1.185444     -4.740818      7.020212
  C      -2.681321     -4.501642      6.779052
  C      -3.575305     -4.938817      7.974155
  C      -3.098126     -6.087765      8.881397
  C      -4.096131     -6.329893      9.984711
  C      -4.207445     -5.432089     11.057298
  C      -5.173366     -5.603219     12.044539
  C      -6.068365     -6.687137     12.003959
  C      -7.104411     -6.858711     13.044999
  C      -7.490397     -8.137296     13.482623
  C      -8.464380     -8.295234     14.466986
  C      -9.076841     -7.178062     15.039123
  C      -8.707160     -5.900099     14.612561
  C      -7.733232     -5.743198     13.627329
  C      -5.946138     -7.594739     10.939677
  C      -4.982917     -7.413446      9.948222
  H       0.356679     -3.349996      1.655615
  H       0.000104     -1.873995      0.728438
  H      -0.487141     -3.453734      0.086309
  H      -1.571190     -2.000784      2.568458
  H      -3.760754     -2.150349      1.414683
  H      -2.961342     -2.700631     -0.065614
  H      -1.789987     -0.556313     -0.314607
  H      -2.176557     -0.102919      1.354398
  H      -4.628119      0.238444      1.999312
  H      -6.751950      1.268846      1.279133
  H      -6.707433      2.947017     -2.883808
  H      -8.857317      3.933155     -3.612491
  H     -10.965695      3.383555     -2.397846
  H     -10.894184      1.818339     -0.456654
  H      -8.748625      0.806255      0.249015
  H      -5.486337      0.994162     -2.830411
  H      -3.346289     -0.002218     -2.100160
  H      -7.979021     -2.938066      2.284791
  H      -6.571595     -1.964817      1.775377
  H      -7.744873     -1.308422      2.941184
  H      -5.728777     -1.961250      4.149716
  H      -7.943669     -4.026813      4.631645
  H      -7.979073     -2.365092      5.206243
  H      -6.148605     -2.724066      6.744817
  H      -5.605930     -4.150252      5.866833
  H      -7.547546     -6.083456      5.698984
  H      -8.755928     -7.586911      7.219842
  H      -8.596982     -8.995515      8.939160
  H      -9.822063    -10.522460     10.447371
  H     -11.269136     -9.602750     12.260645
  H     -11.476019     -7.132666     12.531372
  H     -10.284257     -5.607088     10.998697
  H      -8.296715     -4.725517     10.407894
  H      -7.124702     -3.201934      8.864400
  H      -0.605059     -4.321109      6.185283
  H      -0.855528     -4.251317      7.949192
  H      -0.939588     -5.810076      7.100055
  H      -2.815066     -3.414772      6.688709
  H      -3.720016     -4.058004      8.620634
  H      -4.575618     -5.186179      7.589143
  H      -2.119647     -5.832406      9.318129
  H      -2.955811     -7.016095      8.307824
  H      -3.519452     -4.584910     11.121703
  H      -5.219140     -4.899449     12.877932
  H      -7.006127     -9.017322     13.056282
  H      -8.745078     -9.298913     14.791639
  H      -9.840097     -7.302263     15.809190
  H      -9.186844     -5.019299     15.043735
  H      -7.469951     -4.741089     13.283693
  H      -6.641340     -8.432334     10.866217
  H      -4.926069     -8.123075      9.118603
  N      -3.214617     -2.227544      4.476969
  N      -2.241108     -1.534839      5.103710
  H      -1.286609     -1.917980      5.047984
  H      -2.266918     -0.525146      4.951985
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792704898645
  N      -2.186847     -3.952153      2.385699
  C      -2.180616     -5.127717      1.518080
  C      -2.644543     -6.350576      2.295571
  N      -3.872269     -6.039539      3.057212
  C      -5.081925     -5.946983      2.212242
  C      -6.110779     -5.035326      2.869744
  N      -5.458708     -3.831074      3.384615
  Mo     -3.543272     -3.929621      3.882509
  N      -3.118952     -5.029749      5.492946
  C      -3.093752     -6.481925      5.353291
  C      -4.050192     -6.905464      4.242189
  H      -3.425207     -6.978894      6.281534
  H      -2.072010     -6.862394      5.148548
  H      -5.081813     -6.763538      4.594147
  H      -3.919599     -7.971703      3.977226
  H      -6.881177     -4.787907      2.118490
  H      -6.638288     -5.583773      3.676466
  H      -4.773684     -5.507750      1.253387
  H      -5.508095     -6.947695      2.007919
  H      -1.168830     -5.344631      1.129387
  H      -2.822811     -4.980921      0.624399
  H      -1.872276     -6.619128      3.029749
  H      -2.798844     -7.217855      1.626445
  C      -0.388556     -2.861248      1.007163
  C      -1.724523     -2.711558      1.742502
  C      -2.819558     -2.101288      0.846612
  C      -2.567275     -0.635613      0.453668
  C      -3.833328      0.034658     -0.009553
  C      -4.814344      0.405494      0.923582
  C      -6.019619      0.969155      0.516763
  C      -6.295330      1.187225     -0.845276
  C      -7.580030      1.779562     -1.276907
  C      -7.644854      2.645563     -2.383224
  C      -8.857307      3.202969     -2.788492
  C     -10.034693      2.907943     -2.096348
  C      -9.986486      2.048771     -0.995488
  C      -8.773880      1.491279     -0.591091
  C      -5.310680      0.821305     -1.778201
  C      -4.104352      0.255204     -1.365841
  C      -7.198653     -2.199574      2.627000
  C      -6.372878     -2.749162      3.796217
  C      -7.287426     -3.167323      4.964457
  C      -6.501260     -3.587564      6.214167
  C      -7.254261     -4.476752      7.166360
  C      -7.724186     -5.731898      6.747029
  C      -8.401272     -6.581899      7.615365
  C      -8.634478     -6.218689      8.953964
  C      -9.351562     -7.125221      9.875754
  C      -9.258182     -8.522149      9.736943
  C      -9.935578     -9.378852     10.603990
  C     -10.721757     -8.859047     11.634946
  C     -10.821525     -7.474783     11.788802
  C     -10.145513     -6.619709     10.920416
  C      -8.154010     -4.969177      9.378716
  C      -7.481296     -4.118415      8.501885
  C      -1.180338     -4.727143      7.029088
  C      -2.677529     -4.495444      6.788302
  C      -3.569667     -4.941525      7.981372
  C      -3.084335     -6.088887      8.886451
  C      -4.085977     -6.348513      9.982457
  C      -4.216432     -5.457288     11.058311
  C      -5.188520     -5.644418     12.036760
  C      -6.070729     -6.738297     11.983095
  C      -7.116503     -6.924709     13.011743
  C      -7.502992     -8.209359     13.430956
  C      -8.488753     -8.381222     14.401353
  C      -9.111694     -7.272122     14.978323
  C      -8.741120     -5.988269     14.570206
  C      -7.756509     -5.817565     13.597897
  C      -5.928642     -7.639485     10.916050
  C      -4.959104     -7.442518      9.934027
  H       0.359287     -3.343601      1.653888
  H      -0.002026     -1.872752      0.720235
  H      -0.487306     -3.456594      0.086979
  H      -1.568859     -1.994837      2.564693
  H      -3.760239     -2.150915      1.417328
  H      -2.965434     -2.710107     -0.061969
  H      -1.795752     -0.567132     -0.328132
  H      -2.178024     -0.102875      1.338951
  H      -4.625867      0.245678      1.988853
  H      -6.753414      1.268046      1.267766
  H      -6.727079      2.902697     -2.915503
  H      -8.881340      3.879743     -3.644779
  H     -10.983359      3.344785     -2.412622
  H     -10.901273      1.803878     -0.452583
  H      -8.751677      0.801064      0.254473
  H      -5.503301      0.958484     -2.844077
  H      -3.359904     -0.030600     -2.113444
  H      -7.963122     -2.913705      2.285093
  H      -6.550399     -1.947788      1.776161
  H      -7.723062     -1.283773      2.938213
  H      -5.710886     -1.943223      4.151290
  H      -7.937630     -3.995019      4.636434
  H      -7.964063     -2.331237      5.205825
  H      -6.133574     -2.695756      6.744335
  H      -5.601999     -4.129386      5.871655
  H      -7.561103     -6.048273      5.713018
  H      -8.773566     -7.538680      7.244245
  H      -8.625285     -8.942102      8.952950
  H      -9.839490    -10.459366     10.480391
  H     -11.247070     -9.528005     12.318518
  H     -11.427611     -7.056349     12.593959
  H     -10.247152     -5.540158     11.042279
  H      -8.280550     -4.670690     10.420792
  H      -7.106200     -3.159066      8.866883
  H      -0.602260     -4.302983      6.194812
  H      -0.853222     -4.237354      7.958974
  H      -0.928469     -5.795125      7.107113
  H      -2.817251     -3.408945      6.700985
  H      -3.723147     -4.063387      8.629523
  H      -4.567272     -5.196399      7.594089
  H      -2.111503     -5.824017      9.329945
  H      -2.927887     -7.012923      8.309754
  H      -3.539135     -4.602256     11.131913
  H      -5.250627     -4.944289     12.872418
  H      -7.011424     -9.083194     12.999807
  H      -8.770266     -9.389310     14.711481
  H      -9.882749     -7.407117     15.738815
  H      -9.228608     -5.113699     15.005459
  H      -7.492371     -4.810899     13.268168
  H      -6.613717     -8.484449     10.832462
  H      -4.887196     -8.147257      9.101328
  N      -3.201129     -2.220542      4.484708
  N      -2.232534     -1.534519      5.126549
  H      -1.281964     -1.929776      5.094105
  H      -2.242033     -0.526077      4.965556
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792675716990
  N      -2.190640     -3.954753      2.388561
  C      -2.197060     -5.128992      1.519963
  C      -2.668228     -6.349538      2.297245
  N      -3.890600     -6.030466      3.063445
  C      -5.102103     -5.925288      2.222811
  C      -6.120384     -5.006964      2.887043
  N      -5.456213     -3.810044      3.402494
  Mo     -3.539895     -3.925595      3.892233
  N      -3.119236     -5.032101      5.498983
  C      -3.102790     -6.483465      5.354457
  C      -4.069613     -6.896896      4.248116
  H      -3.431735     -6.980826      6.283969
  H      -2.084509     -6.869427      5.141450
  H      -5.098678     -6.749007      4.605303
  H      -3.948084     -7.963627      3.980922
  H      -6.891371     -4.750079      2.139286
  H      -6.650348     -5.552649      3.694575
  H      -4.793653     -5.485075      1.264335
  H      -5.538246     -6.921266      2.015625
  H      -1.188687     -5.354057      1.127119
  H      -2.841361     -4.974915      0.628957
  H      -1.895876     -6.626578      3.028402
  H      -2.831422     -7.214080      1.626835
  C      -0.396314     -2.872494      0.998546
  C      -1.728263     -2.717261      1.739865
  C      -2.825881     -2.106686      0.847799
  C      -2.568130     -0.645543      0.441869
  C      -3.833673      0.028420     -0.017700
  C      -4.803836      0.415392      0.920252
  C      -6.009584      0.981482      0.517982
  C      -6.296359      1.185811     -0.843924
  C      -7.582129      1.779354     -1.270480
  C      -7.654194      2.625494     -2.391444
  C      -8.867955      3.181955     -2.793675
  C     -10.039277      2.906066     -2.083421
  C      -9.983658      2.066943     -0.967572
  C      -8.769708      1.509993     -0.566675
  C      -5.322105      0.804612     -1.781563
  C      -4.115387      0.236098     -1.374052
  C      -7.181409     -2.153199      2.662859
  C      -6.360877     -2.725207      3.825481
  C      -7.279387     -3.153339      4.986047
  C      -6.496645     -3.601177      6.227830
  C      -7.255409     -4.507009      7.159369
  C      -7.729017     -5.750918      6.711615
  C      -8.406764     -6.619585      7.560634
  C      -8.634821     -6.288076      8.908077
  C      -9.346758     -7.217441      9.810536
  C      -9.262579     -8.610084      9.629209
  C      -9.935597     -9.488619     10.477672
  C     -10.705902     -8.995604     11.533227
  C     -10.795045     -7.616203     11.730248
  C     -10.125327     -6.738973     10.879046
  C      -8.151904     -5.049603      9.361310
  C      -7.480523     -4.178810      8.502914
  C      -1.172554     -4.751534      7.029112
  C      -2.667861     -4.503368      6.793193
  C      -3.561942     -4.937604      7.988942
  C      -3.088032     -6.089764      8.894229
  C      -4.086875     -6.330090      9.997034
  C      -4.195535     -5.433189     11.070640
  C      -5.165513     -5.599831     12.054756
  C      -6.068475     -6.676979     12.008239
  C      -7.113909     -6.838009     13.041349
  C      -7.534025     -8.112493     13.459233
  C      -8.520830     -8.259189     14.432920
  C      -9.110460     -7.134275     15.014598
  C      -8.705465     -5.860224     14.608381
  C      -7.720947     -5.714850     13.631975
  C      -5.949055     -7.583265     10.942631
  C      -4.979852     -7.408202      9.956187
  H       0.353960     -3.352440      1.644124
  H      -0.009830     -1.886598      0.703718
  H      -0.500584     -3.473416      0.082848
  H      -1.566172     -1.998832      2.559172
  H      -3.762622     -2.146079      1.425642
  H      -2.982872     -2.720757     -0.055230
  H      -1.801584     -0.587820     -0.345769
  H      -2.169025     -0.108672      1.320291
  H      -4.605854      0.267739      1.985525
  H      -6.735018      1.293249      1.271921
  H      -6.740822      2.867214     -2.938911
  H      -8.897717      3.842919     -3.661972
  H     -10.989075      3.342247     -2.397293
  H     -10.894135      1.836866     -0.410318
  H      -8.741759      0.834444      0.290380
  H      -5.523881      0.931088     -2.847130
  H      -3.379140     -0.061965     -2.125103
  H      -7.950211     -2.857032      2.309675
  H      -6.530357     -1.893345      1.816618
  H      -7.700109     -1.238518      2.986414
  H      -5.692282     -1.929695      4.192090
  H      -7.935126     -3.971118      4.644567
  H      -7.950355     -2.316545      5.239570
  H      -6.125262     -2.722200      6.776326
  H      -5.599538     -4.140638      5.875390
  H      -7.566667     -6.043938      5.670621
  H      -8.780324     -7.567730      7.168743
  H      -8.640400     -9.009318      8.826222
  H      -9.847074    -10.565429     10.321151
  H     -11.225871     -9.681975     12.203613
  H     -11.387476     -7.219115     12.556116
  H     -10.217679     -5.662772     11.034574
  H      -8.275762     -4.776214     10.410565
  H      -7.102769     -3.229092      8.889556
  H      -0.592643     -4.334000      6.192523
  H      -0.837010     -4.265069      7.957938
  H      -0.932195     -5.822192      7.106576
  H      -2.795084     -3.415037      6.707054
  H      -3.702856     -4.057212      8.636678
  H      -4.563913     -5.180211      7.605354
  H      -2.108933     -5.837580      9.330836
  H      -2.948540     -7.017938      8.320130
  H      -3.501896     -4.590667     11.138037
  H      -5.210486     -4.896359     12.888456
  H      -7.069622     -8.998724     13.023012
  H      -8.830046     -9.259655     14.741332
  H      -9.881985     -7.249524     15.777896
  H      -9.166793     -4.973321     15.047437
  H      -7.430522     -4.715212     13.302623
  H      -6.652371     -8.413551     10.863256
  H      -4.925223     -8.115855      9.124670
  N      -3.181859     -2.220946      4.498737
  N      -2.213719     -1.548965      5.156658
  H      -1.270983     -1.963386      5.147060
  H      -2.198525     -0.542345      4.986728
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792737872080
  N      -2.202651     -3.949050      2.383602
  C      -2.194677     -5.122917      1.513346
  C      -2.654704     -6.348464      2.289080
  N      -3.880744     -6.040750      3.055258
  C      -5.092444     -5.948206      2.213223
  C      -6.121507     -5.040981      2.876342
  N      -5.471096     -3.837553      3.395766
  Mo     -3.553318     -3.932998      3.885433
  N      -3.118939     -5.036730      5.490640
  C      -3.097689     -6.489213      5.349183
  C      -4.055449     -6.910550      4.238202
  H      -3.429082     -6.986525      6.277187
  H      -2.077003     -6.871755      5.143334
  H      -5.086578     -6.770890      4.592336
  H      -3.923911     -7.975857      3.969757
  H      -6.894284     -4.792019      2.128110
  H      -6.645691     -5.594120      3.681795
  H      -4.787370     -5.505612      1.254961
  H      -5.516914     -6.949257      2.007352
  H      -1.182709     -5.336598      1.123216
  H      -2.838286     -4.975978      0.620683
  H      -1.879916     -6.617610      3.020277
  H      -2.810061     -7.214245      1.618229
  C      -0.401022     -2.855684      1.011731
  C      -1.737654     -2.706288      1.746133
  C      -2.829961     -2.089686      0.851037
  C      -2.572408     -0.623396      0.463900
  C      -3.833379      0.050807     -0.007512
  C      -4.820375      0.423071      0.918694
  C      -6.020416      0.992002      0.503754
  C      -6.284828      1.213913     -0.859899
  C      -7.563629      1.812645     -1.300280
  C      -7.615167      2.684836     -2.402443
  C      -8.821534      3.249352     -2.815447
  C     -10.006073      2.955644     -2.135061
  C      -9.971192      2.090376     -1.038446
  C      -8.764520      1.525635     -0.626453
  C      -5.294364      0.846061     -1.785928
  C      -4.093230      0.274891     -1.365380
  C      -7.222397     -2.207304      2.664259
  C      -6.388859     -2.764925      3.823924
  C      -7.297418     -3.199699      4.991626
  C      -6.507733     -3.633739      6.235008
  C      -7.257896     -4.536364      7.177211
  C      -7.729802     -5.784996      6.741144
  C      -8.408661     -6.645240      7.597819
  C      -8.643992     -6.298623      8.940459
  C      -9.370488     -7.213545      9.846871
  C      -9.274054     -8.609123      9.696925
  C      -9.964551     -9.473953     10.545303
  C     -10.767546     -8.963882     11.567983
  C     -10.869448     -7.581202     11.733797
  C     -10.180514     -6.717944     10.884027
  C      -8.160656     -5.056051      9.382497
  C      -7.484023     -4.195831      8.517756
  C      -1.170619     -4.748829      7.017012
  C      -2.666896     -4.505091      6.783181
  C      -3.557229     -4.940827      7.981403
  C      -3.079196     -6.091225      8.886317
  C      -4.075861     -6.332393      9.990954
  C      -4.182604     -5.435435     11.064636
  C      -5.149243     -5.603076     12.051697
  C      -6.049101     -6.682895     12.010049
  C      -7.087158     -6.848859     13.049948
  C      -7.477074     -8.124981     13.491135
  C      -8.455899     -8.277095     14.471565
  C      -9.070029     -7.156469     15.035139
  C      -8.695125     -5.880863     14.606209
  C      -7.715661     -5.729750     13.625659
  C      -5.931201     -7.590158     10.944897
  C      -4.967390     -7.412104      9.953405
  H       0.344432     -3.344632      1.656278
  H      -0.010800     -1.866468      0.732078
  H      -0.500274     -3.444515      0.087318
  H      -1.581354     -1.993297      2.571689
  H      -3.771935     -2.139206      1.419672
  H      -2.975160     -2.694504     -0.060303
  H      -1.795178     -0.554379     -0.312097
  H      -2.188685     -0.093575      1.353213
  H      -4.640942      0.260111      1.985037
  H      -6.759039      1.291697      1.249634
  H      -6.691885      2.941437     -2.924786
  H      -8.835257      3.931078     -3.668016
  H     -10.950068      3.398575     -2.456864
  H     -10.891728      1.847005     -0.504279
  H      -8.752536      0.831343      0.216011
  H      -5.478213      0.986183     -2.852966
  H      -3.343959     -0.011881     -2.107761
  H      -7.985241     -2.921336      2.318427
  H      -6.579240     -1.943863      1.813155
  H      -7.749366     -1.297083      2.987339
  H      -5.729549     -1.959349      4.184546
  H      -7.947175     -4.024621      4.655902
  H      -7.975113     -2.368040      5.245239
  H      -6.141663     -2.747610      6.775850
  H      -5.607638     -4.169035      5.884743
  H      -7.568557     -6.086975      5.702723
  H      -8.784850     -7.595099      7.213332
  H      -8.628441     -9.021547      8.919478
  H      -9.865887    -10.553274     10.413410
  H     -11.302731     -9.639308     12.237321
  H     -11.485462     -7.170649     12.535397
  H     -10.284779     -5.639731     11.014075
  H      -8.288930     -4.770454     10.428108
  H      -7.108366     -3.241481      8.895449
  H      -0.593283     -4.332569      6.178144
  H      -0.834624     -4.258271      7.943264
  H      -0.927497     -5.818571      7.097908
  H      -2.797641     -3.417649      6.695514
  H      -3.697767     -4.060047      8.628776
  H      -4.559464     -5.186048      7.599844
  H      -2.099788     -5.837068      9.321655
  H      -2.938994     -7.019212      8.311669
  H      -3.490678     -4.591472     11.129676
  H      -5.191911     -4.899970     12.885754
  H      -6.993601     -9.007603     13.069274
  H      -8.741320     -9.278938     14.797732
  H      -9.840013     -7.276236     15.799073
  H      -9.176305     -4.997522     15.030511
  H      -7.449501     -4.729672     13.278312
  H      -6.631136     -8.423768     10.870059
  H      -4.914243     -8.120672      9.122627
  N      -3.213415     -2.223826      4.488512
  N      -2.233550     -1.531711      5.106360
  H      -1.279145     -1.912936      5.037265
  H      -2.262529     -0.521596      4.958320
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792782421517
  N      -2.201925     -3.943769      2.390478
  C      -2.197146     -5.117343      1.520081
  C      -2.661712     -6.341615      2.295001
  N      -3.887494     -6.030418      3.059849
  C      -5.098171     -5.932794      2.216981
  C      -6.124468     -5.022137      2.879743
  N      -5.469783     -3.821446      3.399745
  Mo     -3.553058     -3.924566      3.891785
  N      -3.123926     -5.031120      5.496448
  C      -3.105260     -6.483116      5.352938
  C      -4.065148     -6.900230      4.242229
  H      -3.437426     -6.980933      6.280532
  H      -2.085442     -6.867483      5.145841
  H      -5.095844     -6.757635      4.596697
  H      -3.937119     -7.965760      3.973101
  H      -6.895465     -4.769759      2.130724
  H      -6.651753     -5.573324      3.684595
  H      -4.790591     -5.490492      1.259342
  H      -5.526212     -6.932052      2.009700
  H      -1.185647     -5.334194      1.130445
  H      -2.839720     -4.967907      0.627061
  H      -1.888618     -6.613665      3.027012
  H      -2.819002     -7.206658      1.623666
  C      -0.399994     -2.852424      1.017518
  C      -1.737428     -2.702428      1.750318
  C      -2.829782     -2.089829      0.852721
  C      -2.573134     -0.624992      0.459833
  C      -3.834174      0.045829     -0.016171
  C      -4.822699      0.421402      0.907076
  C      -6.023184      0.986355      0.487950
  C      -6.286284      1.201065     -0.877112
  C      -7.565438      1.795704     -1.321952
  C      -7.617583      2.658541     -2.431381
  C      -8.824515      3.218384     -2.849287
  C     -10.008937      2.929157     -2.166759
  C      -9.973361      2.073288     -1.062841
  C      -8.766187      1.513243     -0.645902
  C      -5.294234      0.830088     -1.800167
  C      -4.092810      0.262722     -1.375452
  C      -7.211423     -2.183063      2.661642
  C      -6.382867     -2.743470      3.823733
  C      -7.295046     -3.172912      4.989891
  C      -6.507266     -3.608189      6.233568
  C      -7.260585     -4.506133      7.177567
  C      -7.736127     -5.754579      6.744868
  C      -8.413695     -6.612327      7.605128
  C      -8.643027     -6.263346      8.948161
  C      -9.362804     -7.177454      9.860532
  C      -9.269660     -8.573175      9.709701
  C      -9.951021     -9.436997     10.566556
  C     -10.741223     -8.925681     11.598630
  C     -10.840314     -7.542764     11.764682
  C     -10.160187     -6.680516     10.906732
  C      -8.157176     -5.020559      9.386355
  C      -7.482663     -4.162597      8.517892
  C      -1.175922     -4.745397      7.023726
  C      -2.672454     -4.502236      6.790461
  C      -3.562206     -4.942996      7.987382
  C      -3.081816     -6.096320      8.887513
  C      -4.079069     -6.347585      9.989438
  C      -4.190214     -5.458446     11.069196
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  C      -6.052946     -6.719554     12.003919
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  C      -7.484353     -8.178723     13.464625
  C      -8.463079     -8.342231     14.443483
  C      -9.072405     -7.227950     15.024861
  C      -8.694753     -5.947287     14.613453
  C      -7.716692     -5.784835     13.633173
  C      -5.931066     -7.618405     10.932285
  C      -4.966486     -7.430256      9.943525
  H       0.345430     -3.338274      1.664389
  H      -0.010778     -1.863775      0.734820
  H      -0.497653     -3.444581      0.095152
  H      -1.582572     -1.987079      2.573891
  H      -3.771800     -2.137524      1.421403
  H      -2.974720     -2.698253     -0.056242
  H      -1.794836     -0.558640     -0.315379
  H      -2.191060     -0.091085      1.347459
  H      -4.643913      0.264790      1.974452
  H      -6.762987      1.288991      1.231500
  H      -6.694371      2.911348     -2.955917
  H      -8.838766      3.892720     -3.707685
  H     -10.953359      3.368146     -2.492696
  H     -10.893799      1.833135     -0.527179
  H      -8.753620      0.825782      0.202099
  H      -5.477145      0.964532     -2.868092
  H      -3.342378     -0.026899     -2.115564
  H      -7.976367     -2.894193      2.314466
  H      -6.565175     -1.922799      1.811796
  H      -7.735514     -1.270527      2.982894
  H      -5.720247     -1.940750      4.184789
  H      -7.947464     -3.995847      4.654517
  H      -7.969706     -2.338311      5.241705
  H      -6.137224     -2.722765      6.772763
  H      -5.609361     -4.147650      5.883850
  H      -7.577108     -6.059315      5.706864
  H      -8.790932     -7.563197      7.224129
  H      -8.634311     -8.986405      8.924169
  H      -9.855547    -10.516460     10.433606
  H     -11.269930     -9.600314     12.273970
  H     -11.448291     -7.131181     12.571873
  H     -10.261269     -5.602037     11.037644
  H      -8.280498     -4.733881     10.432160
  H      -7.102872     -3.208992      8.893049
  H      -0.598977     -4.326164      6.186111
  H      -0.840535     -4.257168      7.951477
  H      -0.931645     -5.815113      7.101599
  H      -2.804176     -3.414563      6.705778
  H      -3.704451     -4.064873      8.638021
  H      -4.563993     -5.188562      7.604978
  H      -2.103877     -5.841104      9.325434
  H      -2.937477     -7.020748      8.308256
  H      -3.501191     -4.612661     11.140906
  H      -5.203050     -4.939995     12.893645
  H      -7.003575     -9.056545     13.029574
  H      -8.750446     -9.347853     14.756124
  H      -9.839346     -7.356463     15.790571
  H      -9.171712     -5.068704     15.052276
  H      -7.446840     -4.780515     13.301013
  H      -6.627449     -8.454391     10.851345
  H      -4.909510     -8.133057      9.108120
  N      -3.207788     -2.217315      4.497475
  N      -2.233408     -1.533733      5.133274
  H      -1.282891     -1.928043      5.089026
  H      -2.245272     -0.524521      4.977293
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792787616905
  N      -2.207384     -3.935987      2.395290
  C      -2.204152     -5.107541      1.522244
  C      -2.670169     -6.333110      2.294219
  N      -3.894954     -6.022138      3.060591
  C      -5.106138     -5.919925      2.219137
  C      -6.130121     -5.009397      2.885637
  N      -5.472681     -3.811486      3.408338
  Mo     -3.555875     -3.919476      3.899017
  N      -3.127493     -5.031331      5.499966
  C      -3.111291     -6.482903      5.352081
  C      -4.072719     -6.895094      4.240667
  H      -3.444218     -6.982865      6.278294
  H      -2.092122     -6.868218      5.143497
  H      -5.103004     -6.752418      4.596256
  H      -3.946256     -7.960045      3.968483
  H      -6.901175     -4.753178      2.137930
  H      -6.657994     -5.561810      3.689373
  H      -4.798665     -5.475251      1.262552
  H      -5.536328     -6.917712      2.009062
  H      -1.193010     -5.324658      1.131888
  H      -2.846648     -4.954896      0.629742
  H      -1.897204     -6.608351      3.025205
  H      -2.828908     -7.196236      1.620773
  C      -0.405348     -2.842989      1.024179
  C      -1.743313     -2.693865      1.756341
  C      -2.835574     -2.081978      0.858195
  C      -2.576334     -0.619482      0.458467
  C      -3.835272      0.049815     -0.025212
  C      -4.823218      0.438620      0.893139
  C      -6.021987      1.002140      0.466988
  C      -6.283763      1.202122     -0.900571
  C      -7.560713      1.796006     -1.352738
  C      -7.609699      2.644490     -2.473320
  C      -8.814472      3.203637     -2.898222
  C      -9.999844      2.928199     -2.211646
  C      -9.967388      2.086656     -1.096665
  C      -8.762385      1.527132     -0.672878
  C      -5.292299      0.817832     -1.818824
  C      -4.092708      0.251981     -1.387065
  C      -7.211771     -2.166760      2.677579
  C      -6.383122     -2.733153      3.836782
  C      -7.294299     -3.164815      5.002737
  C      -6.504527     -3.606078      6.242988
  C      -7.257565     -4.505428      7.185778
  C      -7.739072     -5.750354      6.749656
  C      -8.416449     -6.609298      7.608910
  C      -8.638675     -6.265416      8.954381
  C      -9.357305     -7.181216      9.865873
  C      -9.271463     -8.576454      9.706785
  C      -9.952083     -9.441856     10.562641
  C     -10.733789     -8.932594     11.602101
  C     -10.825663     -7.550216     11.776256
  C     -10.146459     -6.686341     10.919192
  C      -8.146752     -5.026240      9.396013
  C      -7.473302     -4.166637      8.528353
  C      -1.178670     -4.751714      7.027532
  C      -2.675042     -4.506507      6.795430
  C      -3.564981     -4.948774      7.991630
  C      -3.085176     -6.103969      8.889661
  C      -4.081846     -6.356516      9.991857
  C      -4.190612     -5.470014     11.074007
  C      -5.156034     -5.650110     12.060265
  C      -6.053282     -6.731708     12.008233
  C      -7.089857     -6.911257     13.047433
  C      -7.485862     -8.193300     13.465633
  C      -8.461560     -8.358206     14.447288
  C      -9.064805     -7.244657     15.036414
  C      -8.684436     -5.963284     14.629658
  C      -7.709651     -5.799465     13.646366
  C      -5.933985     -7.627723     10.933914
  C      -4.970563     -7.438069      9.944326
  H       0.339224     -3.329962      1.671183
  H      -0.015603     -1.854161      0.743044
  H      -0.502336     -3.434108      0.101094
  H      -1.589180     -1.978912      2.580373
  H      -3.777143     -2.125479      1.428003
  H      -2.982722     -2.693679     -0.048209
  H      -1.795829     -0.558681     -0.314993
  H      -2.195974     -0.081062      1.344071
  H      -4.645195      0.294440      1.962341
  H      -6.761110      1.315420      1.206791
  H      -6.685535      2.886653     -3.001369
  H      -8.826204      3.866737     -3.765366
  H     -10.942578      3.366749     -2.543025
  H     -10.888680      1.857249     -0.557613
  H      -8.752373      0.850586      0.183870
  H      -5.474278      0.940683     -2.888318
  H      -3.342732     -0.048085     -2.123495
  H      -7.977064     -2.875823      2.327015
  H      -6.565632     -1.902573      1.828860
  H      -7.735566     -1.255690      3.003395
  H      -5.718473     -1.932991      4.199828
  H      -7.949048     -3.985233      4.665761
  H      -7.966651     -2.329682      5.258844
  H      -6.131041     -2.723382      6.784252
  H      -5.608832     -4.146505      5.889020
  H      -7.585201     -6.051322      5.709747
  H      -8.798497     -7.557349      7.225526
  H      -8.642481     -8.988134      8.915371
  H      -9.862223    -10.521004     10.423491
  H     -11.261489     -9.608508     12.276943
  H     -11.427284     -7.140327     12.589053
  H     -10.241774     -5.608081     11.056371
  H      -8.265134     -4.743705     10.443517
  H      -7.088975     -3.215776      8.905827
  H      -0.601732     -4.332085      6.190055
  H      -0.842317     -4.264955      7.955748
  H      -0.935415     -5.821754      7.103871
  H      -2.805562     -3.418428      6.713533
  H      -3.706531     -4.071707      8.643815
  H      -4.567106     -5.192750      7.609043
  H      -2.106980     -5.849995      9.327654
  H      -2.941590     -7.027537      8.308980
  H      -3.500434     -4.625229     11.146876
  H      -5.200242     -4.955320     12.901275
  H      -7.009745     -9.070623     13.024489
  H      -8.751280     -9.364339     14.756105
  H      -9.828903     -7.374258     15.804800
  H      -9.156742     -5.085214     15.074532
  H      -7.437604     -4.794483     13.317938
  H      -6.631353     -8.462693     10.851566
  H      -4.915461     -8.138779      9.107010
  N      -3.207828     -2.213914      4.507843
  N      -2.231241     -1.533611      5.144272
  H      -1.281866     -1.930480      5.098650
  H      -2.240045     -0.524315      4.988794
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792803306829
  N      -2.224526     -3.905652      2.413470
  C      -2.226152     -5.069129      1.529660
  C      -2.697468     -6.300206      2.289476
  N      -3.919203     -5.990941      3.061196
  C      -5.131658     -5.871689      2.224172
  C      -6.148283     -4.963003      2.904409
  N      -5.481919     -3.775554      3.439151
  Mo     -3.564795     -3.900764      3.924360
  N      -3.137503     -5.033643      5.510332
  C      -3.131839     -6.483509      5.345651
  C      -4.098772     -6.876475      4.231688
  H      -3.467074     -6.991526      6.266729
  H      -2.115684     -6.873424      5.130929
  H      -5.127414     -6.732860      4.591456
  H      -3.978737     -7.938943      3.947025
  H      -6.919333     -4.692735      2.161575
  H      -6.678035     -5.521302      3.703019
  H      -4.824019     -5.417375      1.272162
  H      -5.568650     -6.864175      2.003072
  H      -1.216021     -5.286571      1.136908
  H      -2.868130     -4.904814      0.638919
  H      -1.925058     -6.587410      3.016470
  H      -2.861453     -7.155479      1.607340
  C      -0.420049     -2.803581      1.053945
  C      -1.761332     -2.659689      1.781503
  C      -2.852174     -2.049729      0.880436
  C      -2.588461     -0.592159      0.466693
  C      -3.840498      0.068161     -0.046423
  C      -4.836362      0.485662      0.850482
  C      -6.029570      1.039716      0.396695
  C      -6.277438      1.201224     -0.978526
  C      -7.547462      1.786855     -1.460154
  C      -7.582287      2.598463     -2.608234
  C      -8.780163      3.150017     -3.061361
  C      -9.972688      2.904075     -2.375996
  C      -9.954312      2.099391     -1.233794
  C      -8.756177      1.547083     -0.782058
  C      -5.278031      0.788084     -1.875522
  C      -4.084333      0.231926     -1.416054
  C      -7.210957     -2.109949      2.731468
  C      -6.383844     -2.696027      3.882056
  C      -7.294354     -3.134467      5.045883
  C      -6.502324     -3.593239      6.278231
  C      -7.257387     -4.495048      7.216914
  C      -7.755579     -5.730039      6.771586
  C      -8.432891     -6.591952      7.628022
  C      -8.636987     -6.261552      8.979630
  C      -9.353354     -7.181646      9.888526
  C      -9.283102     -8.575466      9.710961
  C      -9.962047     -9.444912     10.564071
  C     -10.725738     -8.941115     11.619323
  C     -10.802194     -7.560297     11.811627
  C     -10.124891     -6.692274     10.957227
  C      -8.129026     -5.032079      9.430226
  C      -7.456935     -4.168847      8.565148
  C      -1.180760     -4.784191      7.033161
  C      -2.676331     -4.526259      6.809834
  C      -3.564911     -4.974335      8.004872
  C      -3.090340     -6.142987      8.888105
  C      -4.082689     -6.399277      9.993357
  C      -4.172904     -5.527365     11.088943
  C      -5.132727     -5.710693     12.080067
  C      -6.043222     -6.780769     12.019388
  C      -7.072702     -6.963569     13.065283
  C      -7.485083     -8.246687     13.463794
  C      -8.450890     -8.414359     14.454712
  C      -9.027754     -7.302570     15.072860
  C      -8.631544     -6.020011     14.685362
  C      -7.666931     -5.853451     13.692608
  C      -5.943092     -7.661852     10.930731
  C      -4.984665     -7.469396      9.936843
  H       0.321286     -3.294475      1.701678
  H      -0.029004     -1.813200      0.780581
  H      -0.512443     -3.389447      0.127056
  H      -1.611860     -1.947249      2.608506
  H      -3.794083     -2.085671      1.450351
  H      -3.001053     -2.668228     -0.021051
  H      -1.796624     -0.541876     -0.295972
  H      -2.221531     -0.041383      1.350255
  H      -4.668669      0.373823      1.925051
  H      -6.774501      1.376212      1.120277
  H      -6.652322      2.818038     -3.136141
  H      -8.780811      3.784346     -3.949828
  H     -10.910064      3.336936     -2.729333
  H     -10.881407      1.893074     -0.695070
  H      -8.757239      0.898811      0.096292
  H      -5.449131      0.880675     -2.949856
  H      -3.328158     -0.091024     -2.136335
  H      -7.978676     -2.811066      2.370415
  H      -6.564166     -1.835398      1.886422
  H      -7.731934     -1.202260      3.070914
  H      -5.712834     -1.904538      4.252430
  H      -7.955446     -3.947241      4.702880
  H      -7.960386     -2.297810      5.313084
  H      -6.119349     -2.718396      6.825581
  H      -5.612601     -4.137377      5.914837
  H      -7.614779     -6.021000      5.726959
  H      -8.828178     -7.532078      7.238365
  H      -8.667602     -8.982916      8.906939
  H      -9.884095    -10.523090     10.411044
  H     -11.251149     -9.620321     12.292641
  H     -11.390150     -7.154928     12.636590
  H     -10.207795     -5.614830     11.108497
  H      -8.234381     -4.760574     10.482049
  H      -7.059667     -3.225857      8.948953
  H      -0.604698     -4.362008      6.196285
  H      -0.836989     -4.306977      7.963671
  H      -0.944526     -5.856422      7.099954
  H      -2.799204     -3.436326      6.740264
  H      -3.696794     -4.103301      8.667031
  H      -4.570652     -5.205924      7.624102
  H      -2.107981     -5.901559      9.323711
  H      -2.957184     -7.061395      8.297048
  H      -3.472081     -4.691943     11.168497
  H      -5.162037     -5.028057     12.931517
  H      -7.029495     -9.123029     12.999705
  H      -8.753689     -9.421310     14.747919
  H      -9.783450     -7.434383     15.849161
  H      -9.083726     -5.143017     15.152739
  H      -7.382731     -4.846998     13.379252
  H      -6.651303     -8.486802     10.840886
  H      -4.944247     -8.158292      9.088935
  N      -3.207412     -2.202523      4.547993
  N      -2.223318     -1.534538      5.187003
  H      -1.277269     -1.938309      5.133581
  H      -2.224270     -0.524216      5.038195
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792783643826
  N      -2.267285     -3.840245      2.451064
  C      -2.281078     -4.985465      1.543840
  C      -2.763545     -6.228027      2.277564
  N      -3.977487     -5.922376      3.062884
  C      -5.193473     -5.766954      2.237549
  C      -6.193452     -4.862866      2.948220
  N      -5.507506     -3.697993      3.506863
  Mo     -3.589585     -3.860071      3.976518
  N      -3.162415     -5.037049      5.529431
  C      -3.179280     -6.482381      5.329216
  C      -4.159576     -6.834421      4.212699
  H      -3.517268     -7.007214      6.239970
  H      -2.170295     -6.882068      5.098984
  H      -5.184051     -6.689087      4.583150
  H      -4.053796     -7.890933      3.901153
  H      -6.965620     -4.563377      2.217696
  H      -6.725678     -5.433398      3.736875
  H      -4.886487     -5.292151      1.295325
  H      -5.645083     -6.747613      1.993787
  H      -1.273730     -5.204105      1.144652
  H      -2.922813     -4.795771      0.658080
  H      -1.991484     -6.541718      2.993923
  H      -2.940578     -7.065360      1.576730
  C      -0.454157     -2.719879      1.120303
  C      -1.803101     -2.586351      1.836402
  C      -2.889051     -1.977507      0.928869
  C      -2.616584     -0.528859      0.492529
  C      -3.851365      0.110066     -0.085680
  C      -4.871759      0.573966      0.759368
  C      -6.050181      1.105935      0.243946
  C      -6.257802      1.198327     -1.144301
  C      -7.510210      1.763558     -1.692109
  C      -7.507824      2.506100     -2.886501
  C      -8.688352      3.038604     -3.403121
  C      -9.900407      2.842993     -2.736118
  C      -9.919013      2.107582     -1.548109
  C      -8.738166      1.573621     -1.033291
  C      -5.233751      0.738631     -1.989615
  C      -4.055473      0.205041     -1.468470
  C      -7.217128     -1.990372      2.852570
  C      -6.390876     -2.617065      3.982379
  C      -7.297994     -3.070505      5.143004
  C      -6.500554     -3.566741      6.356939
  C      -7.259372     -4.473339      7.287744
  C      -7.795684     -5.685001      6.823287
  C      -8.471764     -6.553671      7.673978
  C      -8.633940     -6.254527      9.038362
  C      -9.345349     -7.184060      9.941479
  C      -9.309829     -8.573444      9.724094
  C      -9.985405     -9.451768     10.570827
  C     -10.709561     -8.961336     11.659458
  C     -10.751626     -7.585257     11.890878
  C     -10.078077     -6.708117     11.042795
  C      -8.089296     -5.047875      9.507690
  C      -7.420882     -4.176502      8.647920
  C      -1.186174     -4.851680      7.036701
  C      -2.680176     -4.567372      6.835590
  C      -3.563652     -5.028233      8.029589
  C      -3.098506     -6.224361      8.880461
  C      -4.080244     -6.489424      9.993034
  C      -4.130474     -5.649632     11.115817
  C      -5.078153     -5.839701     12.117308
  C      -6.016742     -6.884213     12.039842
  C      -7.030769     -7.073649     13.099998
  C      -7.475673     -8.356832     13.461317
  C      -8.419946     -8.530708     14.471724
  C      -8.942810     -7.425118     15.146362
  C      -8.515397     -6.142143     14.795090
  C      -7.572609     -5.969436     13.782733
  C      -5.957566     -7.732708     10.922339
  C      -5.010296     -7.534191      9.918996
  H       0.279527     -3.219906      1.769677
  H      -0.059451     -1.726463      0.864539
  H      -0.536096     -3.293707      0.184941
  H      -1.663303     -1.880847      2.670897
  H      -3.832964     -2.000436      1.496485
  H      -3.038961     -2.606492      0.034894
  H      -1.797941     -0.495119     -0.242341
  H      -2.283403      0.045228      1.374413
  H      -4.734244      0.521124      1.842376
  H      -6.813858      1.480355      0.928256
  H      -6.562426      2.687299     -3.401596
  H      -8.660082      3.619093     -4.327190
  H     -10.824310      3.261344     -3.138950
  H     -10.861793      1.940881     -1.022558
  H      -8.767950      0.978823     -0.118443
  H      -5.373204      0.776987     -3.071802
  H      -3.279822     -0.154879     -2.149530
  H      -7.992534     -2.673416      2.473752
  H      -6.571087     -1.696955      2.012904
  H      -7.729015     -1.088794      3.220827
  H      -5.706269     -1.843888      4.366510
  H      -7.972629     -3.866834      4.788089
  H      -7.950654     -2.231628      5.434693
  H      -6.096319     -2.709251      6.916409
  H      -5.624343     -4.118839      5.972952
  H      -7.685405     -5.952429      5.768721
  H      -8.897620     -7.474985      7.271494
  H      -8.724092     -8.970406      8.893193
  H      -9.933973    -10.526815     10.387700
  H     -11.230132     -9.647877     12.329075
  H     -11.309414     -7.190933     12.741720
  H     -10.133342     -5.633518     11.224421
  H      -8.164257     -4.801818     10.568425
  H      -6.994127     -3.251956      9.044831
  H      -0.613821     -4.422337      6.200789
  H      -0.825206     -4.396261      7.971711
  H      -0.964433     -5.928117      7.081272
  H      -2.786593     -3.474118      6.792974
  H      -3.674141     -4.170714      8.712849
  H      -4.577133     -5.234250      7.654881
  H      -2.107258     -6.008621      9.309017
  H      -2.987338     -7.131091      8.267585
  H      -3.407350     -4.834690     11.208174
  H      -5.075734     -5.183642     12.989690
  H      -7.062156     -9.229070     12.952456
  H      -8.748717     -9.537642     14.735533
  H      -9.680609     -7.562038     15.938870
  H      -8.926657     -5.269299     15.306067
  H      -7.264780     -4.961559     13.497368
  H      -6.689063     -8.535254     10.818009
  H      -5.001464     -8.196883      9.049554
  N      -3.211581     -2.178812      4.633420
  N      -2.211023     -1.537594      5.276167
  H      -1.271889     -1.954182      5.202559
  H      -2.197354     -0.524985      5.144816
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792819709370
  N      -2.266154     -3.873294      2.431369
  C      -2.273739     -5.025366      1.532821
  C      -2.748234     -6.265133      2.277161
  N      -3.964851     -5.961778      3.059844
  C      -5.181179     -5.828109      2.230588
  C      -6.191654     -4.926017      2.928724
  N      -5.519061     -3.746757      3.474054
  Mo     -3.600122     -3.884977      3.945909
  N      -3.162916     -5.039808      5.514168
  C      -3.164039     -6.487350      5.330739
  C      -4.140492     -6.862556      4.219501
  H      -3.493690     -7.004985      6.248425
  H      -2.151846     -6.880537      5.103118
  H      -5.166270     -6.722106      4.587995
  H      -4.025026     -7.921256      3.919080
  H      -6.967165     -4.644876      2.194621
  H      -6.717137     -5.492782      3.724425
  H      -4.877319     -5.361123      1.283438
  H      -5.621643     -6.816406      1.997883
  H      -1.264894     -5.242465      1.136321
  H      -2.916165     -4.847865      0.644927
  H      -1.973495     -6.567506      2.995252
  H      -2.920688     -7.108750      1.582810
  C      -0.445035     -2.763962      1.102128
  C      -1.793986     -2.622836      1.816055
  C      -2.874273     -2.002916      0.909247
  C      -2.605718     -0.542261      0.512488
  C      -3.840847      0.110745     -0.048984
  C      -4.882032      0.505439      0.805911
  C      -6.060097      1.050328      0.304605
  C      -6.246775      1.226317     -1.078584
  C      -7.501068      1.800477     -1.612365
  C      -7.493593      2.620427     -2.754930
  C      -8.676504      3.160534     -3.258807
  C      -9.895874      2.894395     -2.630746
  C      -9.919553      2.082225     -1.494024
  C      -8.736355      1.541764     -0.991214
  C      -5.201237      0.837326     -1.932959
  C      -4.022993      0.290057     -1.426105
  C      -7.253222     -2.073545      2.797418
  C      -6.416999     -2.671336      3.935385
  C      -7.320601     -3.121488      5.100632
  C      -6.524242     -3.594598      6.324189
  C      -7.279060     -4.497492      7.262082
  C      -7.801452     -5.719317      6.807691
  C      -8.471447     -6.586609      7.664281
  C      -8.643290     -6.274885      9.024979
  C      -9.350472     -7.202204      9.933817
  C      -9.291940     -8.593863      9.736115
  C      -9.962995     -9.470565     10.588172
  C     -10.706321     -8.976157     11.662237
  C     -10.771115     -7.597760     11.874099
  C     -10.101672     -6.722340     11.021001
  C      -8.113334     -5.057823      9.484348
  C      -7.449184     -4.188887      8.618523
  C      -1.185960     -4.821270      7.016327
  C      -2.682601     -4.551319      6.813406
  C      -3.561558     -5.006202      8.013490
  C      -3.086438     -6.189178      8.877677
  C      -4.067415     -6.448658      9.991881
  C      -4.125248     -5.595477     11.104065
  C      -5.075929     -5.777306     12.104212
  C      -6.009161     -6.827066     12.036053
  C      -7.027536     -7.006300     13.093544
  C      -7.458353     -8.286911     13.480151
  C      -8.409522     -8.450759     14.485803
  C      -8.954365     -7.337357     15.129234
  C      -8.540777     -6.057128     14.752925
  C      -7.590052     -5.894546     13.746213
  C      -5.941419     -7.689972     10.929980
  C      -4.991663     -7.498974      9.927517
  H       0.288482     -3.262318      1.752886
  H      -0.047760     -1.772473      0.842192
  H      -0.528116     -3.340857      0.168707
  H      -1.650913     -1.918690      2.651239
  H      -3.822952     -2.043812      1.467785
  H      -3.013078     -2.611293     -0.000506
  H      -1.785374     -0.483228     -0.218969
  H      -2.276860      0.007186      1.411719
  H      -4.760861      0.385606      1.885758
  H      -6.841948      1.368834      0.996761
  H      -6.543747      2.856095     -3.238294
  H      -8.644960      3.801362     -4.141967
  H     -10.821606      3.317696     -3.023975
  H     -10.867636      1.860463     -1.000118
  H      -8.768777      0.888763     -0.117029
  H      -5.323656      0.941335     -3.012810
  H      -3.230182     -0.014318     -2.114362
  H      -8.029259     -2.767951      2.441038
  H      -6.614701     -1.798502      1.945992
  H      -7.764427     -1.164700      3.148481
  H      -5.742969     -1.883821      4.309030
  H      -7.984011     -3.930434      4.753024
  H      -7.985628     -2.287831      5.378954
  H      -6.131167     -2.726375      6.875241
  H      -5.639878     -4.142649      5.953326
  H      -7.683656     -5.995469      5.756243
  H      -8.887024     -7.515814      7.269684
  H      -8.691321     -8.993022      8.916842
  H      -9.893567    -10.547068     10.419758
  H     -11.223443     -9.661210     12.336079
  H     -11.343385     -7.200406     12.713858
  H     -10.174674     -5.646397     11.187511
  H      -8.194988     -4.801403     10.542205
  H      -7.033084     -3.256421      9.008226
  H      -0.617682     -4.390673      6.178545
  H      -0.828766     -4.358113      7.948870
  H      -0.954933     -5.895581      7.066838
  H      -2.796980     -3.459436      6.759565
  H      -3.677397     -4.142405      8.688042
  H      -4.573276     -5.224796      7.641564
  H      -2.096703     -5.960931      9.303221
  H      -2.967566     -7.101623      8.274531
  H      -3.407423     -4.775241     11.188720
  H      -5.080802     -5.109833     12.968041
  H      -7.027645     -9.164791     12.995825
  H      -8.727047     -9.455778     14.769851
  H      -9.699220     -7.466407     15.916433
  H      -8.969347     -5.178502     15.239095
  H      -7.293779     -4.889374     13.439904
  H      -6.669928     -8.496506     10.833565
  H      -4.976678     -8.171676      9.066009
  N      -3.237676     -2.196478      4.594457
  N      -2.245829     -1.539558      5.232351
  H      -1.300341     -1.941651      5.158321
  H      -2.249868     -0.526499      5.103537
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792807693338
  N      -2.221725     -3.892019      2.417760
  C      -2.225044     -5.053207      1.530748
  C      -2.695924     -6.286159      2.287384
  N      -3.915369     -5.977892      3.062903
  C      -5.129851     -5.852801      2.229866
  C      -6.142790     -4.945063      2.916852
  N      -5.472473     -3.761163      3.454488
  Mo     -3.554436     -3.892236      3.934828
  N      -3.124559     -5.032527      5.514530
  C      -3.124388     -6.481854      5.344843
  C      -4.093491     -6.868152      4.229948
  H      -3.461517     -6.992013      6.264078
  H      -2.109464     -6.874191      5.129078
  H      -5.121330     -6.724643      4.592080
  H      -3.975630     -7.929609      3.940667
  H      -6.915198     -4.670358      2.177033
  H      -6.671401     -5.505674      3.714557
  H      -4.823932     -5.395249      1.278897
  H      -5.569410     -6.843547      2.006092
  H      -1.215612     -5.269413      1.135712
  H      -2.868260     -4.886097      0.641552
  H      -1.922302     -6.576755      3.011795
  H      -2.862451     -7.139056      1.602873
  C      -0.422351     -2.783217      1.056565
  C      -1.763002     -2.643927      1.786336
  C      -2.857674     -2.036696      0.888139
  C      -2.598665     -0.579037      0.472338
  C      -3.851132      0.072802     -0.050152
  C      -4.852630      0.492907      0.839121
  C      -6.046340      1.038381      0.375895
  C      -6.288623      1.189048     -1.001608
  C      -7.558182      1.767807     -1.492974
  C      -7.590453      2.571675     -2.646670
  C      -8.787805      3.117353     -3.108145
  C      -9.982535      2.873059     -2.426028
  C      -9.966776      2.075634     -1.278715
  C      -8.769170      1.529215     -0.818632
  C      -5.283886      0.772624     -1.891110
  C      -4.090410      0.223934     -1.422140
  C      -7.195246     -2.083922      2.758286
  C      -6.369875     -2.681159      3.904380
  C      -7.280179     -3.123054      5.066636
  C      -6.487115     -3.595385      6.293256
  C      -7.246560     -4.494562      7.231130
  C      -7.765447     -5.719365      6.781491
  C      -8.452584     -6.575017      7.636589
  C      -8.646055     -6.248348      8.990594
  C      -9.375838     -7.160001      9.897409
  C      -9.329797     -8.554087      9.714240
  C     -10.021509     -9.415137     10.565612
  C     -10.774405     -8.902432     11.624351
  C     -10.826502     -7.521256     11.822497
  C     -10.136158     -6.661643     10.970035
  C      -8.115383     -5.030290      9.445694
  C      -7.433260     -4.173418      8.582392
  C      -1.167227     -4.796351      7.038548
  C      -2.661536     -4.531026      6.815801
  C      -3.552107     -4.979494      8.009018
  C      -3.083948     -6.156092      8.884911
  C      -4.077376     -6.415142      9.988627
  C      -4.159810     -5.553875     11.093246
  C      -5.118335     -5.741643     12.084911
  C      -6.035341     -6.805714     12.015534
  C      -7.062508     -6.994617     13.062632
  C      -7.482055     -8.280022     13.446031
  C      -8.446855     -8.453953     14.436810
  C      -9.015276     -7.346368     15.070293
  C      -8.611763     -6.061499     14.698027
  C      -7.648140     -5.888586     13.705407
  C      -5.943782     -7.675410     10.917201
  C      -4.986815     -7.478448      9.922903
  H       0.319370     -3.276881      1.701826
  H      -0.031954     -1.791313      0.787784
  H      -0.514850     -3.364781      0.126933
  H      -1.614588     -1.932293      2.614084
  H      -3.797953     -2.074327      1.460715
  H      -3.007694     -2.656415     -0.012427
  H      -1.802574     -0.527321     -0.285838
  H      -2.240115     -0.023850      1.356551
  H      -4.689764      0.389093      1.915309
  H      -6.795646      1.376762      1.094051
  H      -6.658759      2.790247     -3.172233
  H      -8.786286      3.745824     -4.000806
  H     -10.919516      3.301254     -2.786029
  H     -10.895479      1.870488     -0.742368
  H      -8.772553      0.886188      0.063491
  H      -5.450445      0.856576     -2.966878
  H      -3.330142     -0.101892     -2.136788
  H      -7.963712     -2.780694      2.390514
  H      -6.547388     -1.803387      1.916096
  H      -7.715362     -1.178506      3.105037
  H      -5.695282     -1.894996      4.279181
  H      -7.947408     -3.928845      4.719146
  H      -7.939884     -2.284049      5.342300
  H      -6.094316     -2.726684      6.843366
  H      -5.603540     -4.145332      5.923317
  H      -7.635073     -6.006454      5.734413
  H      -8.865085     -7.506407      7.243683
  H      -8.723289     -8.968814      8.907077
  H      -9.962701    -10.493883     10.408156
  H     -11.310613     -9.575150     12.295679
  H     -11.405602     -7.109089     12.650401
  H     -10.200057     -5.583544     11.125782
  H      -8.211965     -4.763058     10.499280
  H      -7.019563     -3.238766      8.969059
  H      -0.589308     -4.376084      6.202015
  H      -0.821233     -4.321636      7.969521
  H      -0.935810     -5.869709      7.104143
  H      -2.780118     -3.440419      6.749536
  H      -3.678275     -4.111139      8.675857
  H      -4.559718     -5.202507      7.627445
  H      -2.100424     -5.922600      9.322359
  H      -2.955509     -7.071189      8.287674
  H      -3.452868     -4.724334     11.180100
  H      -5.141082     -5.068043     12.943829
  H      -7.033233     -9.153346     12.969663
  H      -8.755305     -9.462618     14.718037
  H      -9.769806     -7.483099     15.846861
  H      -9.056945     -5.187664     15.177841
  H      -7.357538     -4.880103     13.404860
  H      -6.656909     -8.495283     10.820506
  H      -4.953070     -8.158757      9.067731
  N      -3.193767     -2.195507      4.560545
  N      -2.204776     -1.530620      5.195795
  H      -1.259710     -1.935664      5.135534
  H      -2.204899     -0.519955      5.049135
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792854866704
  N      -2.261650     -3.865031      2.433328
  C      -2.269851     -5.016686      1.534113
  C      -2.742241     -6.257006      2.278309
  N      -3.957397     -5.954397      3.063217
  C      -5.175475     -5.818414      2.237066
  C      -6.183636     -4.916506      2.938789
  N      -5.508774     -3.738656      3.484266
  Mo     -3.589120     -3.879155      3.953506
  N      -3.150820     -5.036958      5.518833
  C      -3.154140     -6.484289      5.333620
  C      -4.131103     -6.857063      4.221510
  H      -3.485545     -7.003059      6.250057
  H      -2.141929     -6.877590      5.106608
  H      -5.156597     -6.716916      4.591182
  H      -4.016210     -7.915357      3.919536
  H      -6.960163     -4.633657      2.206365
  H      -6.708074     -5.484073      3.734503
  H      -4.873253     -5.350532      1.289887
  H      -5.617436     -6.805992      2.004159
  H      -1.261602     -5.232010      1.135292
  H      -2.914106     -4.838835      0.647692
  H      -1.966303     -6.559433      2.995230
  H      -2.915223     -7.100574      1.583967
  C      -0.447161     -2.750622      1.099046
  C      -1.794976     -2.613248      1.815870
  C      -2.879370     -1.998227      0.910623
  C      -2.613897     -0.539012      0.506309
  C      -3.850668      0.108146     -0.058082
  C      -4.888671      0.514353      0.795182
  C      -6.067576      1.055176      0.290864
  C      -6.257974      1.215458     -1.093750
  C      -7.512022      1.788053     -1.629966
  C      -7.505721      2.596288     -2.780952
  C      -8.688395      3.135480     -3.286102
  C      -9.906571      2.880202     -2.651191
  C      -9.929131      2.079169     -1.506545
  C      -8.746175      1.539401     -1.002653
  C      -5.216152      0.813946     -1.946789
  C      -4.037528      0.270211     -1.436845
  C      -7.236637     -2.056944      2.811983
  C      -6.403400     -2.662037      3.948293
  C      -7.307722     -3.113013      5.112106
  C      -6.510307     -3.594388      6.331845
  C      -7.267531     -4.495449      7.269772
  C      -7.801717     -5.711635      6.814329
  C      -8.479672     -6.573218      7.670620
  C      -8.647762     -6.261377      9.031629
  C      -9.365015     -7.181452      9.939938
  C      -9.323947     -8.573469      9.740500
  C     -10.004172     -9.442873     10.592715
  C     -10.739864     -8.940643     11.668404
  C     -10.787150     -7.561747     11.882224
  C     -10.108279     -6.693670     11.029107
  C      -8.103945     -5.051051      9.492190
  C      -7.431731     -4.187858      8.627160
  C      -1.177195     -4.822733      7.025703
  C      -2.672885     -4.550407      6.820035
  C      -3.554180     -5.006171      8.017756
  C      -3.082773     -6.192774      8.878698
  C      -4.066188     -6.455955      9.990065
  C      -4.124892     -5.608886     11.106944
  C      -5.075657     -5.796867     12.105964
  C      -6.008274     -6.846864     12.031818
  C      -7.026091     -7.034368     13.088378
  C      -7.457302     -8.318186     13.463890
  C      -8.409259     -8.490285     14.467371
  C      -8.953733     -7.382285     15.120606
  C      -8.539401     -6.098898     14.755620
  C      -7.588224     -5.927930     13.750735
  C      -5.940402     -7.702855     10.920655
  C      -4.990756     -7.505736      9.919349
  H       0.287458     -3.249538      1.748232
  H      -0.051728     -1.757989      0.840663
  H      -0.530799     -3.325874      0.164649
  H      -1.652788     -1.907938      2.650105
  H      -3.826102     -2.038072      1.472512
  H      -3.020296     -2.611073      0.004057
  H      -1.793913     -0.482736     -0.225728
  H      -2.286090      0.016039      1.402440
  H      -4.765220      0.405940      1.876014
  H      -6.846492      1.382813      0.982020
  H      -6.556528      2.823700     -3.269795
  H      -8.657412      3.767314     -4.175784
  H     -10.832133      3.302982     -3.045438
  H     -10.876251      1.865731     -1.006996
  H      -8.778346      0.894334     -0.122621
  H      -5.341511      0.905689     -3.027455
  H      -3.247583     -0.043814     -2.124056
  H      -8.011269     -2.749257      2.448558
  H      -6.595692     -1.775943      1.964406
  H      -7.749657     -1.150869      3.167474
  H      -5.726814     -1.878319      4.324927
  H      -7.975895     -3.916840      4.761853
  H      -7.967506     -2.276937      5.395973
  H      -6.111089     -2.729906      6.884220
  H      -5.630081     -4.145754      5.955942
  H      -7.688588     -5.987514      5.762308
  H      -8.904602     -7.497770      7.274955
  H      -8.730150     -8.979266      8.919488
  H      -9.948883    -10.519927     10.422753
  H     -11.265536     -9.620016     12.341378
  H     -11.353215     -7.158243     12.723273
  H     -10.167710     -5.617158     11.197238
  H      -8.181563     -4.795767     10.550481
  H      -7.005780     -3.260199      9.017501
  H      -0.606456     -4.394130      6.188514
  H      -0.821030     -4.359361      7.958555
  H      -0.948018     -5.897342      7.077377
  H      -2.786735     -3.458502      6.766640
  H      -3.669278     -4.143765      8.694245
  H      -4.566141     -5.221138      7.643852
  H      -2.093722     -5.967491      9.307645
  H      -2.964061     -7.103100      8.272334
  H      -3.406442     -4.789685     11.196866
  H      -5.080506     -5.134739     12.973933
  H      -7.026826     -9.192025     12.971961
  H      -8.727099     -9.497689     14.742528
  H      -9.698558     -7.517762     15.906741
  H      -8.967036     -5.224449     15.250073
  H      -7.290147     -4.920228     13.454751
  H      -6.667516     -8.509977     10.819770
  H      -4.975649     -8.173775      9.054148
  N      -3.224319     -2.190637      4.600148
  N      -2.230127     -1.535542      5.237043
  H      -1.285826     -1.940282      5.163021
  H      -2.231119     -0.522765      5.105982
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792870943684
  N      -2.288717     -3.839264      2.444598
  C      -2.301601     -4.982989      1.535393
  C      -2.772074     -6.229711      2.270199
  N      -3.982078     -5.932973      3.065483
  C      -5.205192     -5.787911      2.248353
  C      -6.207745     -4.891536      2.965182
  N      -5.528010     -3.718809      3.515797
  Mo     -3.606069     -3.866646      3.972206
  N      -3.158172     -5.039523      5.523877
  C      -3.164931     -6.485086      5.325446
  C      -4.149094     -6.846687      4.216084
  H      -3.491633     -7.011467      6.239173
  H      -2.154868     -6.878440      5.089023
  H      -5.172263     -6.710494      4.593460
  H      -4.036255     -7.902014      3.903072
  H      -6.989422     -4.602036      2.240837
  H      -6.726548     -5.465436      3.760124
  H      -4.908441     -5.311165      1.303848
  H      -5.649663     -6.772773      2.008792
  H      -1.295103     -5.195743      1.130722
  H      -2.949181     -4.796943      0.653097
  H      -1.992439     -6.540962      2.979261
  H      -2.950880     -7.065842      1.568398
  C      -0.468492     -2.716318      1.126588
  C      -1.820369     -2.583594      1.836693
  C      -2.900695     -1.965550      0.928689
  C      -2.634208     -0.505239      0.530541
  C      -3.859766      0.134003     -0.066518
  C      -4.924287      0.532176      0.757384
  C      -6.091858      1.066295      0.220560
  C      -6.243707      1.228199     -1.168677
  C      -7.485125      1.794495     -1.739847
  C      -7.450488      2.602838     -2.890244
  C      -8.621172      3.136041     -3.428657
  C      -9.855475      2.874601     -2.828381
  C      -9.906227      2.073700     -1.684568
  C      -8.735239      1.539962     -1.147392
  C      -5.175359      0.834730     -1.992139
  C      -4.008417      0.297507     -1.449754
  C      -7.255820     -2.028427      2.865785
  C      -6.418577     -2.644599      3.993159
  C      -7.319129     -3.103815      5.156723
  C      -6.518605     -3.598073      6.368953
  C      -7.276539     -4.499368      7.306299
  C      -7.830322     -5.704711      6.845385
  C      -8.507331     -6.567070      7.701637
  C      -8.654509     -6.266997      9.067747
  C      -9.370139     -7.188555      9.975853
  C      -9.343604     -8.579042      9.763698
  C     -10.022510     -9.449877     10.615533
  C     -10.742273     -8.950544     11.703268
  C     -10.775066     -7.573250     11.929579
  C     -10.097341     -6.703690     11.077061
  C      -8.091419     -5.067556      9.533652
  C      -7.420463     -4.203369      8.668626
  C      -1.173501     -4.846060      7.019569
  C      -2.669328     -4.565688      6.825659
  C      -3.545186     -5.026334      8.025550
  C      -3.075565     -6.223381      8.873022
  C      -4.053658     -6.490387      9.988003
  C      -4.093768     -5.658147     11.116709
  C      -5.040027     -5.847798     12.119686
  C      -5.986524     -6.884691     12.037695
  C      -6.998532     -7.073445     13.099624
  C      -7.441561     -8.356600     13.463370
  C      -8.385864     -8.529823     14.473876
  C      -8.911092     -7.423601     15.145555
  C      -8.485337     -6.140777     14.792053
  C      -7.541548     -5.968702     13.780426
  C      -5.937523     -7.725922     10.914175
  C      -4.992220     -7.527105      9.909121
  H       0.262193     -3.219772      1.776665
  H      -0.070988     -1.722188      0.877383
  H      -0.546397     -3.285128      0.187729
  H      -1.682920     -1.882938      2.675554
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  H      -3.035936     -2.574760      0.018859
  H      -1.796820     -0.444914     -0.181257
  H      -2.331537      0.052092      1.434039
  H      -4.830527      0.424190      1.841148
  H      -6.892152      1.387859      0.889812
  H      -6.489213      2.835369     -3.352252
  H      -8.568362      3.767973     -4.317226
  H     -10.771684      3.292545     -3.248733
  H     -10.865950      1.855600     -1.211853
  H      -8.788923      0.895332     -0.268123
  H      -5.270139      0.927839     -3.075780
  H      -3.197132     -0.010073     -2.114652
  H      -8.033943     -2.715984      2.500670
  H      -6.618522     -1.742495      2.016917
  H      -7.764862     -1.124085      3.231255
  H      -5.739060     -1.865251      4.373608
  H      -7.990993     -3.902542      4.801924
  H      -7.975710     -2.268689      5.450534
  H      -6.110717     -2.739520      6.924342
  H      -5.643512     -4.152661      5.985682
  H      -7.732876     -5.971393      5.789469
  H      -8.948107     -7.482794      7.302800
  H      -8.762169     -8.982373      8.932682
  H      -9.978531    -10.525853     10.435688
  H     -11.266589     -9.631154     12.376066
  H     -11.328714     -7.172365     12.780083
  H     -10.145056     -5.628177     11.255096
  H      -8.152538     -4.822552     10.595496
  H      -6.978577     -3.284684      9.062500
  H      -0.606479     -4.412998      6.182178
  H      -0.809508     -4.391526      7.953747
  H      -0.948347     -5.921953      7.061405
  H      -2.778196     -3.472807      6.782094
  H      -3.649799     -4.169240      8.710488
  H      -4.560942     -5.231371      7.656630
  H      -2.082568     -6.007727      9.297681
  H      -2.965790     -7.128877      8.257882
  H      -3.364552     -4.849204     11.212450
  H      -5.030673     -5.197718     12.996653
  H      -7.025839     -9.229316     12.957005
  H      -8.713028     -9.536680     14.739920
  H      -9.650081     -7.560044     15.937024
  H      -8.898336     -5.267473     15.300756
  H      -7.234543     -4.961054     13.493474
  H      -6.676302     -8.521626     10.806905
  H      -4.992228     -8.182430      9.034166
  N      -3.236842     -2.184476      4.633485
  N      -2.236071     -1.536772      5.267727
  H      -1.292617     -1.940538      5.178737
  H      -2.238535     -0.522502      5.148785
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792892763316
  N      -2.295681     -3.833305      2.443531
  C      -2.309303     -4.975800      1.532713
  C      -2.772333     -6.225013      2.267772
  N      -3.979247     -5.933473      3.069550
  C      -5.206996     -5.791261      2.258983
  C      -6.208394     -4.898760      2.982119
  N      -5.529494     -3.723760      3.528795
  Mo     -3.605259     -3.866571      3.977308
  N      -3.148242     -5.040066      5.525993
  C      -3.150685     -6.485431      5.325610
  C      -4.137413     -6.849572      4.219367
  H      -3.472298     -7.014365      6.239538
  H      -2.139983     -6.874746      5.085425
  H      -5.159630     -6.718535      4.601264
  H      -4.021369     -7.903946      3.904360
  H      -6.995571     -4.612263      2.262525
  H      -6.719840     -5.474743      3.780210
  H      -4.916598     -5.312593      1.313492
  H      -5.649627     -6.777272      2.020849
  H      -1.303974     -5.184668      1.123054
  H      -2.961502     -4.790680      0.653632
  H      -1.988186     -6.535128      2.972396
  H      -2.952041     -7.060529      1.565437
  C      -0.478562     -2.707079      1.125056
  C      -1.830017     -2.576151      1.836239
  C      -2.911427     -1.957948      0.929663
  C      -2.645110     -0.496999      0.533749
  C      -3.867584      0.141312     -0.070396
  C      -4.938251      0.537326      0.746433
  C      -6.102009      1.072215      0.202028
  C      -6.243668      1.236946     -1.187925
  C      -7.480770      1.804528     -1.767123
  C      -7.437532      2.617024     -2.914330
  C      -8.604230      3.151374     -3.460212
  C      -9.843208      2.886832     -2.871017
  C      -9.902550      2.081718     -1.730584
  C      -8.735524      1.546957     -1.185847
  C      -5.169328      0.845297     -2.004344
  C      -4.006274      0.307384     -1.454361
  C      -7.258408     -2.035155      2.879151
  C      -6.421041     -2.650708      4.006629
  C      -7.321800     -3.111830      5.169113
  C      -6.521567     -3.607495      6.380857
  C      -7.280616     -4.507376      7.318949
  C      -7.839775     -5.710431      6.858641
  C      -8.519492     -6.569795      7.715816
  C      -8.664666     -6.268732      9.081936
  C      -9.384047     -7.186681      9.990764
  C      -9.362354     -8.577543      9.780370
  C     -10.044732     -9.444881     10.632975
  C     -10.763746     -8.941594     11.719436
  C     -10.791536     -7.563852     11.944199
  C     -10.110043     -6.697824     11.091116
  C      -8.095370     -5.072044      9.547260
  C      -7.421073     -4.211198      8.681645
  C      -1.162316     -4.847291      7.020405
  C      -2.658108     -4.566411      6.827513
  C      -3.532714     -5.027165      8.028155
  C      -3.064872     -6.227036      8.872580
  C      -4.043598     -6.495589      9.986593
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  C      -5.977811     -6.892825     12.034386
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  C      -8.904139     -7.438306     15.139344
  C      -8.477043     -6.154805     14.789924
  C      -7.532192     -5.980509     13.779658
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  H       0.252288     -3.211788      1.773984
  H      -0.081229     -1.712375      0.877796
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  H      -3.861214     -2.001887      1.486338
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  H      -1.803718     -0.435211     -0.173173
  H      -2.348426      0.060202      1.439323
  H      -4.852655      0.426892      1.830627
  H      -6.907282      1.392024      0.866112
  H      -6.472827      2.852004     -3.367769
  H      -8.544632      3.786504     -4.346078
  H     -10.756290      3.305547     -3.297362
  H     -10.865824      1.861162     -1.266441
  H      -8.796098      0.898987     -0.309462
  H      -5.256104      0.940499     -3.088457
  H      -3.190110      0.001264     -2.113921
  H      -8.034172     -2.724418      2.512072
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  H      -7.770467     -1.132710      3.245148
  H      -5.742523     -1.870952      4.387935
  H      -7.993612     -3.909803      4.812585
  H      -7.978444     -2.277181      5.464251
  H      -6.112576     -2.749387      6.936115
  H      -5.646949     -4.162629      5.997268
  H      -7.744533     -5.977708      5.802727
  H      -8.964459     -7.483657      7.317447
  H      -8.782251     -8.984092      8.949935
  H     -10.004956    -10.521200     10.454174
  H     -11.291774     -9.619426     12.392153
  H     -11.344211     -7.159947     12.793905
  H     -10.153939     -5.622007     11.268131
  H      -8.153381     -4.827309     10.609317
  H      -6.973924     -3.294849      9.074963
  H      -0.595401     -4.413871      6.183174
  H      -0.797724     -4.393750      7.954801
  H      -0.937598     -5.923317      7.061274
  H      -2.767267     -3.473599      6.784034
  H      -3.634034     -4.171054      8.714935
  H      -4.549566     -5.228739      7.660377
  H      -2.071507     -6.014182      9.297901
  H      -2.956702     -7.131155      8.255124
  H      -3.348389     -4.863004     11.218931
  H      -5.015931     -5.213997     13.001535
  H      -7.018630     -9.239254     12.947051
  H      -8.707240     -9.550362     14.727833
  H      -9.644186     -7.576365     15.929524
  H      -8.889490     -5.282694     15.301093
  H      -7.223441     -4.972269     13.496769
  H      -6.673774     -8.521140     10.795561
  H      -4.989417     -8.178671      9.023963
  N      -3.238251     -2.184116      4.639200
  N      -2.235932     -1.534772      5.269354
  H      -1.291667     -1.935175      5.173975
  H      -2.242553     -0.520187      5.152934
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792924849827
  N      -2.299794     -3.817221      2.438441
  C      -2.322112     -4.956050      1.522937
  C      -2.769872     -6.210348      2.258308
  N      -3.966165     -5.927645      3.078784
  C      -5.206151     -5.785887      2.287029
  C      -6.198890     -4.899872      3.029630
  N      -5.515907     -3.722874      3.566960
  Mo     -3.585944     -3.862010      3.990866
  N      -3.109799     -5.040524      5.530184
  C      -3.107541     -6.485109      5.322816
  C      -4.104056     -6.850312      4.225728
  H      -3.416734     -7.020230      6.237208
  H      -2.097426     -6.868086      5.070712
  H      -5.122631     -6.728833      4.620769
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  H      -7.000553     -4.616574      2.324942
  H      -6.691653     -5.480458      3.835838
  H      -4.931319     -5.301981      1.339592
  H      -5.649084     -6.772343      2.051470
  H      -1.321990     -5.159044      1.097887
  H      -2.987535     -4.769988      0.654034
  H      -1.974298     -6.521475      2.949707
  H      -2.956675     -7.042855      1.554145
  C      -0.493118     -2.682240      1.114143
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  C      -2.929895     -1.941610      0.930014
  C      -2.670453     -0.478328      0.538747
  C      -3.890600      0.152998     -0.076837
  C      -4.973676      0.539014      0.728085
  C      -6.133837      1.068971      0.171023
  C      -6.259071      1.238293     -1.219869
  C      -7.491918      1.800968     -1.812640
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  C      -8.601522      3.152746     -3.511057
  C      -9.846906      2.873378     -2.942516
  C      -9.916266      2.058517     -1.809601
  C      -8.753000      1.528752     -1.252087
  C      -5.172756      0.855678     -2.024500
  C      -4.013534      0.322638     -1.461879
  C      -7.239055     -2.025526      2.927596
  C      -6.404049     -2.650136      4.051566
  C      -7.306073     -3.116429      5.210722
  C      -6.507198     -3.628147      6.416730
  C      -7.273644     -4.524292      7.352957
  C      -7.854365     -5.715423      6.888543
  C      -8.547676     -6.566074      7.743617
  C      -8.686799     -6.267571      9.110945
  C      -9.425115     -7.173717     10.016391
  C      -9.427000     -8.564645      9.805065
  C     -10.128227     -9.420407     10.654026
  C     -10.844204     -8.905223     11.736978
  C     -10.848178     -7.527240     11.963100
  C     -10.147065     -6.672905     11.114230
  C      -8.093592     -5.084345      9.580595
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  C      -5.929366     -7.729685     10.875515
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  H       0.240364     -3.188399      1.758986
  H      -0.098106     -1.685890      0.869717
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  H      -1.704770     -1.858431      2.671161
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  H      -3.065629     -2.546587      0.017394
  H      -1.822850     -0.409838     -0.160026
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  H      -4.901396      0.424006      1.812827
  H      -6.949300      1.381116      0.826276
  H      -6.469569      2.869906     -3.389965
  H      -8.533935      3.795588     -4.390794
  H     -10.756995      3.288196     -3.378964
  H     -10.884259      1.826569     -1.361236
  H      -8.821727      0.873285     -0.381816
  H      -5.246777      0.954006     -3.109260
  H      -3.187777      0.023073     -2.112411
  H      -8.011798     -2.713219      2.551267
  H      -6.599236     -1.728017      2.084746
  H      -7.754699     -1.127814      3.300222
  H      -5.723359     -1.874898      4.437880
  H      -7.983706     -3.906181      4.847034
  H      -7.956779     -2.280351      5.515083
  H      -6.088235     -2.777251      6.975666
  H      -5.638742     -4.188628      6.027061
  H      -7.766740     -5.979563      5.831313
  H      -9.010223     -7.469504      7.341677
  H      -8.851369     -8.981111      8.976359
  H     -10.107526    -10.497044     10.473900
  H     -11.389156     -9.573934     12.405314
  H     -11.397600     -7.114222     12.810524
  H     -10.172786     -5.596784     11.292633
  H      -8.144240     -4.843822     10.643940
  H      -6.938899     -3.327008      9.113967
  H      -0.551501     -4.428802      6.190198
  H      -0.755933     -4.413424      7.961569
  H      -0.904701     -5.938797      7.062726
  H      -2.720319     -3.477922      6.789663
  H      -3.582149     -4.175250      8.724512
  H      -4.512472     -5.215404      7.665098
  H      -2.043837     -6.038400      9.299119
  H      -2.935998     -7.139256      8.244811
  H      -3.310821     -4.900968     11.232360
  H      -4.987761     -5.254834     13.006100
  H      -7.019110     -9.258272     12.905349
  H      -8.714645     -9.576978     14.677850
  H      -9.648918     -7.608936     15.891652
  H      -8.881380     -5.313576     15.286084
  H      -7.206337     -4.994875     13.492051
  H      -6.679899     -8.512124     10.752387
  H      -4.988756     -8.165025      8.988369
  N      -3.215829     -2.181605      4.656353
  N      -2.204770     -1.532293      5.272755
  H      -1.260215     -1.925983      5.154823
  H      -2.219877     -0.516712      5.165804
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792935299577
  N      -2.302313     -3.808671      2.435850
  C      -2.329971     -4.945486      1.517936
  C      -2.770865     -6.202115      2.253310
  N      -3.961579     -5.923184      3.083057
  C      -5.207288     -5.779652      2.300704
  C      -6.194506     -4.896512      3.053821
  N      -5.508139     -3.719986      3.587707
  Mo     -3.575509     -3.859121      3.998636
  N      -3.091438     -5.041385      5.532567
  C      -3.087959     -6.485394      5.320249
  C      -4.090341     -6.849375      4.228067
  H      -3.390568     -7.024285      6.234521
  H      -2.078623     -6.865499      5.060965
  H      -5.106732     -6.731622      4.629977
  H      -3.970506     -7.900212      3.902860
  H      -7.003187     -4.613138      2.357239
  H      -6.678299     -5.479774      3.863393
  H      -4.939551     -5.292575      1.352897
  H      -5.651486     -6.765611      2.065493
  H      -1.332802     -5.146161      1.084912
  H      -3.002026     -4.758408      0.654436
  H      -1.969876     -6.514330      2.938032
  H      -2.961684     -7.032942      1.548198
  C      -0.499537     -2.669754      1.110130
  C      -1.848024     -2.547056      1.828646
  C      -2.937704     -1.932664      0.929573
  C      -2.679592     -0.469443      0.537193
  C      -3.899102      0.159207     -0.082210
  C      -4.982504      0.550259      0.719752
  C      -6.142309      1.077048      0.158730
  C      -6.266534      1.238069     -1.233190
  C      -7.498898      1.797078     -1.830389
  C      -7.444573      2.614067     -2.974024
  C      -8.607069      3.139736     -3.536963
  C      -9.853145      2.861575     -2.969318
  C      -9.923511      2.051910     -1.832750
  C      -8.760598      1.526048     -1.270785
  C      -5.179825      0.850551     -2.034957
  C      -4.021139      0.320555     -1.468359
  C      -7.224560     -2.014765      2.953631
  C      -6.393394     -2.646753      4.076151
  C      -7.297815     -3.116241      5.231870
  C      -6.500802     -3.637218      6.435304
  C      -7.271636     -4.532874      7.368457
  C      -7.854916     -5.721771      6.901656
  C      -8.555285     -6.569513      7.753978
  C      -8.699444     -6.270141      9.120532
  C      -9.445640     -7.172764     10.022894
  C      -9.451964     -8.563813      9.812723
  C     -10.160867     -9.416128     10.658786
  C     -10.880070     -8.897325     11.737869
  C     -10.879297     -7.519102     11.963140
  C     -10.170700     -6.668240     11.117005
  C      -8.102958     -5.089615      9.592679
  C      -7.405992     -4.241495      8.732922
  C      -1.102057     -4.873252      7.026782
  C      -2.594353     -4.575605      6.834696
  C      -3.471517     -5.029945      8.035543
  C      -3.024864     -6.246676      8.867201
  C      -4.012870     -6.515075      9.972995
  C      -4.038230     -5.709144     11.121103
  C      -4.992414     -5.901079     12.116209
  C      -5.961381     -6.914222     12.006307
  C      -6.979200     -7.108489     13.061063
  C      -7.439081     -8.392565     13.400090
  C      -8.391660     -8.571875     14.401692
  C      -8.907905     -7.471351     15.089592
  C      -8.464714     -6.187769     14.761140
  C      -7.512182     -6.009252     13.758734
  C      -5.929033     -7.727903     10.862371
  C      -4.976475     -7.526169      9.864876
  H       0.234671     -3.176773      1.753463
  H      -0.105300     -1.672724      0.867182
  H      -0.580023     -3.231191      0.166981
  H      -1.710648     -1.849080      2.669475
  H      -3.885088     -1.983705      1.490020
  H      -3.074097     -2.537828      0.017187
  H      -1.830608     -0.400904     -0.159902
  H      -2.398164      0.089960      1.446267
  H      -4.911089      0.441249      1.805222
  H      -6.958227      1.393100      0.811565
  H      -6.475009      2.859700     -3.411058
  H      -8.538593      3.778526     -4.419587
  H     -10.762952      3.273254     -3.409335
  H     -10.891976      1.820905     -1.384931
  H      -8.830345      0.874508     -0.397657
  H      -5.253242      0.942528     -3.120322
  H      -3.195084      0.016788     -2.116563
  H      -7.994085     -2.701059      2.568254
  H      -6.581299     -1.709641      2.116211
  H      -7.743830     -1.120983      3.330722
  H      -5.710994     -1.875372      4.466959
  H      -7.978242     -3.901349      4.863352
  H      -7.945391     -2.279429      5.540871
  H      -6.078214     -2.790385      6.997638
  H      -5.634689     -4.199235      6.042752
  H      -7.764096     -5.986445      5.844834
  H      -9.019462     -7.471216      7.349950
  H      -8.874236     -8.983420      8.987037
  H     -10.143791    -10.492948     10.479395
  H     -11.431567     -9.563305     12.403568
  H     -11.431307     -7.103112     12.807461
  H     -10.192949     -5.591930     11.294812
  H      -8.156700     -4.848995     10.655824
  H      -6.938678     -3.337379      9.130880
  H      -0.528721     -4.442214      6.192750
  H      -0.733307     -4.429384      7.964102
  H      -0.890117     -5.952030      7.062191
  H      -2.693874     -3.481951      6.793035
  H      -3.552532     -4.178212      8.730724
  H      -4.493547     -5.207172      7.669537
  H      -2.030043     -6.054518      9.299257
  H      -2.928487     -7.145123      8.239573
  H      -3.290337     -4.920409     11.238556
  H      -4.971558     -5.272987     13.008920
  H      -7.030628     -9.261488     12.881249
  H      -8.731871     -9.579311     14.648396
  H      -9.654815     -7.612274     15.872727
  H      -8.869751     -5.318713     15.283292
  H      -7.188951     -5.000441     13.494694
  H      -6.685335     -8.503874     10.733812
  H      -4.990418     -8.158113      8.973055
  N      -3.201813     -2.180740      4.666870
  N      -2.185620     -1.532593      5.276325
  H      -1.241544     -1.923617      5.146374
  H      -2.203907     -0.516564      5.174261
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792950644636
  N      -2.306541     -3.787776      2.431580
  C      -2.346322     -4.918462      1.506658
  C      -2.776102     -6.180784      2.238838
  N      -3.954622     -5.908891      3.088218
  C      -5.211501     -5.757442      2.325371
  C      -6.185685     -4.880743      3.102345
  N      -5.490303     -3.708188      3.633226
  Mo     -3.552607     -3.851612      4.015176
  N      -3.052632     -5.046007      5.534608
  C      -3.050956     -6.488325      5.309026
  C      -4.066844     -6.844771      4.226865
  H      -3.340775     -7.035802      6.222170
  H      -2.044774     -6.865074      5.033437
  H      -5.078149     -6.733261      4.643164
  H      -3.948837     -7.892567      3.891267
  H      -7.007889     -4.593393      2.423500
  H      -6.652422     -5.471203      3.916543
  H      -4.957196     -5.261529      1.378507
  H      -5.660031     -6.740874      2.087870
  H      -1.355397     -5.115260      1.057809
  H      -3.030825     -4.726460      0.654212
  H      -1.964896     -6.498864      2.908766
  H      -2.977426     -7.005775      1.529762
  C      -0.509462     -2.639603      1.107024
  C      -1.857353     -2.522841      1.827892
  C      -2.950427     -1.909843      0.932006
  C      -2.698124     -0.445144      0.541805
  C      -3.916984      0.175058     -0.087176
  C      -5.005370      0.568424      0.706796
  C      -6.165384      1.084631      0.136146
  C      -6.284280      1.232486     -1.257649
  C      -7.516864      1.779202     -1.865700
  C      -7.461400      2.587909     -3.015165
  C      -8.624188      3.101333     -3.588757
  C      -9.871606      2.818811     -3.026223
  C      -9.943011      2.017380     -1.883915
  C      -8.779781      1.503808     -1.311237
  C      -5.192304      0.843254     -2.051485
  C      -4.033723      0.323593     -1.475269
  C      -7.192107     -1.982190      3.020370
  C      -6.367779     -2.635012      4.135719
  C      -7.275927     -3.113635      5.284508
  C      -6.482003     -3.661296      6.478500
  C      -7.263572     -4.554896      7.404589
  C      -7.858454     -5.735014      6.930388
  C      -8.573851     -6.576999      7.776052
  C      -8.722065     -6.280432      9.142696
  C      -9.484901     -7.176408     10.037544
  C      -9.506442     -8.566707      9.823993
  C     -10.232380     -9.412405     10.662283
  C     -10.953479     -8.887596     11.737133
  C     -10.937026     -7.509990     11.966203
  C     -10.211637     -6.665778     11.127702
  C      -8.113176     -5.109374      9.622510
  C      -7.400971     -4.267164      8.769548
  C      -1.055621     -4.910957      7.023324
  C      -2.544012     -4.591948      6.836565
  C      -3.422909     -5.038040      8.039207
  C      -2.996582     -6.269249      8.860239
  C      -3.991829     -6.532605      9.960710
  C      -4.006093     -5.739755     11.117975
  C      -4.967002     -5.925720     12.107799
  C      -5.953889     -6.919476     11.982746
  C      -6.979164     -7.106810     13.031522
  C      -7.462816     -8.386252     13.354856
  C      -8.422246     -8.559473     14.350964
  C      -8.921513     -7.457480     15.049048
  C      -8.454946     -6.178431     14.735838
  C      -7.495676     -6.005883     13.738683
  C      -5.933244     -7.719931     10.829283
  C      -4.973892     -7.524094      9.837184
  H       0.225964     -3.148590      1.747388
  H      -0.116821     -1.640920      0.868202
  H      -0.590176     -3.196848      0.161369
  H      -1.720905     -1.827373      2.670879
  H      -3.897578     -1.965868      1.492538
  H      -3.085072     -2.513068      0.018085
  H      -1.844769     -0.372036     -0.149508
  H      -2.426312      0.116331      1.452481
  H      -4.937990      0.469141      1.793506
  H      -6.985836      1.402481      0.782438
  H      -6.490978      2.836712     -3.448648
  H      -8.554898      3.733869     -4.475822
  H     -10.781649      3.220672     -3.474743
  H     -10.912406      1.783021     -1.439919
  H      -8.850309      0.858673     -0.433441
  H      -5.261710      0.925569     -3.137897
  H      -3.203492      0.017744     -2.117132
  H      -7.957032     -2.662383      2.615591
  H      -6.542807     -1.659938      2.194154
  H      -7.716198     -1.096871      3.410706
  H      -5.680203     -1.874044      4.537487
  H      -7.965165     -3.885630      4.904663
  H      -7.914003     -2.274986      5.607879
  H      -6.046139     -2.826925      7.049290
  H      -5.624802     -4.229521      6.075884
  H      -7.765735     -5.996958      5.873013
  H      -9.046752     -7.471560      7.366150
  H      -8.928114     -8.991480      9.001345
  H     -10.227113    -10.488881     10.480124
  H     -11.518815     -9.548377     12.396375
  H     -11.490896     -7.089074     12.806902
  H     -10.222235     -5.589731     11.308277
  H      -8.169297     -4.871961     10.686265
  H      -6.924602     -3.370307      9.173106
  H      -0.477525     -4.484154      6.190455
  H      -0.678726     -4.477197      7.962127
  H      -0.859383     -5.992855      7.053316
  H      -2.629288     -3.496971      6.798823
  H      -3.483249     -4.190029      8.741146
  H      -4.449744     -5.192472      7.676627
  H      -1.999890     -6.096771      9.296333
  H      -2.913125     -7.163515      8.224955
  H      -3.244370     -4.966153     11.246607
  H      -4.938246     -5.308263     13.007728
  H      -7.067702     -9.256595     12.828092
  H      -8.781084     -9.563350     14.585429
  H      -9.673736     -7.593617     15.827942
  H      -8.846672     -5.308042     15.265851
  H      -7.153679     -5.000085     13.486976
  H      -6.704145     -8.479320     10.689115
  H      -4.997042     -8.144350      8.937358
  N      -3.168672     -2.180237      4.694486
  N      -2.140190     -1.536867      5.288788
  H      -1.197885     -1.920922      5.128683
  H      -2.165677     -0.519519      5.202611
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792965477332
  N      -2.304875     -3.784121      2.425439
  C      -2.351259     -4.913317      1.499229
  C      -2.776131     -6.177034      2.232003
  N      -3.948060     -5.906507      3.090916
  C      -5.210340     -5.750870      2.337770
  C      -6.177098     -4.876443      3.126274
  N      -5.476273     -3.706439      3.655381
  Mo     -3.535930     -3.852106      4.020707
  N      -3.028113     -5.051060      5.534013
  C      -3.028896     -6.492744      5.303214
  C      -4.052958     -6.845489      4.227598
  H      -3.311462     -7.043390      6.216721
  H      -2.025079     -6.868854      5.018428
  H      -5.061236     -6.734809      4.651278
  H      -3.937539     -7.892347      3.888151
  H      -7.006057     -4.586662      2.456796
  H      -6.635528     -5.470084      3.942862
  H      -4.962365     -5.251294      1.391181
  H      -5.661720     -6.732885      2.099830
  H      -1.363669     -5.109462      1.042806
  H      -3.041825     -4.720107      0.652018
  H      -1.960008     -6.497513      2.894778
  H      -2.983669     -7.000047      1.522416
  C      -0.510451     -2.635717      1.098113
  C      -1.857120     -2.519002      1.821411
  C      -2.951427     -1.906139      0.926904
  C      -2.700159     -0.441252      0.535997
  C      -3.921849      0.178341     -0.088122
  C      -5.001989      0.582036      0.711823
  C      -6.166167      1.095081      0.146763
  C      -6.297381      1.229214     -1.247291
  C      -7.534812      1.771280     -1.849769
  C      -7.488685      2.568547     -3.007590
  C      -8.656099      3.077274     -3.576030
  C      -9.898691      2.801352     -2.999723
  C      -9.960720      2.011345     -1.848954
  C      -8.792881      1.502435     -1.281411
  C      -5.213231      0.830399     -2.047221
  C      -4.050470      0.314012     -1.476503
  C      -7.168451     -1.967765      3.054086
  C      -6.349498     -2.633330      4.165765
  C      -7.261072     -3.117810      5.309221
  C      -6.469576     -3.682157      6.497355
  C      -7.257755     -4.576155      7.417028
  C      -7.848049     -5.756489      6.937807
  C      -8.571205     -6.598236      7.777128
  C      -8.732276     -6.300962      9.142112
  C      -9.502686     -7.197133     10.030254
  C      -9.520825     -8.587595      9.817732
  C     -10.255147     -9.433265     10.648795
  C     -10.987823     -8.908319     11.715638
  C     -10.974160     -7.530571     11.944177
  C     -10.240775     -6.686379     11.112685
  C      -8.128637     -5.129259      9.627068
  C      -7.408469     -4.287365      8.780337
  C      -1.025035     -4.936489      7.017102
  C      -2.510459     -4.602082      6.834140
  C      -3.390144     -5.038859      8.039656
  C      -2.975498     -6.274678      8.859863
  C      -3.977109     -6.530394      9.956304
  C      -3.992520     -5.734888     11.111612
  C      -4.961492     -5.910873     12.095406
  C      -5.955305     -6.896975     11.965776
  C      -6.991179     -7.071511     13.006406
  C      -7.489959     -8.345388     13.328933
  C      -8.458518     -8.506703     14.318112
  C      -8.952334     -7.398067     15.009589
  C      -8.471620     -6.124369     14.696233
  C      -7.503151     -5.963697     13.705879
  C      -5.932808     -7.701054     10.814875
  C      -4.965349     -7.515200      9.828843
  H       0.226126     -3.144637      1.737190
  H      -0.118249     -1.637082      0.858248
  H      -0.593180     -3.193187      0.152750
  H      -1.719338     -1.823589      2.664234
  H      -3.898326     -1.962900      1.487803
  H      -3.086280     -2.509136      0.012859
  H      -1.849600     -0.368622     -0.158839
  H      -2.424577      0.120613      1.445253
  H      -4.924457      0.493350      1.798766
  H      -6.980247      1.421137      0.797026
  H      -6.521785      2.811946     -3.451997
  H      -8.594171      3.700989     -4.469859
  H     -10.812345      3.199462     -3.444231
  H     -10.926371      1.782120     -1.394246
  H      -8.855998      0.866174     -0.396620
  H      -5.292507      0.902671     -3.133678
  H      -3.226507      0.000387     -2.122680
  H      -7.928173     -2.645032      2.635027
  H      -6.514232     -1.633002      2.236925
  H      -7.698053     -1.089125      3.452147
  H      -5.659166     -1.879023      4.575269
  H      -7.955329     -3.881767      4.922074
  H      -7.893385     -2.278228      5.641245
  H      -6.026875     -2.855730      7.074420
  H      -5.617256     -4.252740      6.088303
  H      -7.745680     -6.018748      5.881299
  H      -9.039770     -7.493249      7.363173
  H      -8.933741     -9.012665      9.001454
  H     -10.247061    -10.509854     10.467405
  H     -11.559717     -9.569059     12.369246
  H     -11.537384     -7.109207     12.778447
  H     -10.254100     -5.610211     11.292369
  H      -8.194720     -4.891329     10.690191
  H      -6.935914     -3.390359      9.188083
  H      -0.444081     -4.516171      6.182967
  H      -0.641472     -4.506597      7.954990
  H      -0.840695     -6.020459      7.047338
  H      -2.584802     -3.506322      6.796218
  H      -3.438799     -4.190470      8.742096
  H      -4.419417     -5.182294      7.679771
  H      -1.978907     -6.110580      9.299422
  H      -2.897444     -7.169060      8.224116
  H      -3.226170     -4.966336     11.242971
  H      -4.934639     -5.290936     12.993710
  H      -7.099203     -9.220816     12.807394
  H      -8.829123     -9.506395     14.552053
  H      -9.711468     -7.524962     15.783323
  H      -8.859187     -5.248797     15.220744
  H      -7.149925     -4.961885     13.453713
  H      -6.709250     -8.454081     10.671468
  H      -4.987049     -8.137543      8.930391
  N      -3.145136     -2.184607      4.704895
  N      -2.109871     -1.542900      5.289381
  H      -1.168672     -1.921814      5.111469
  H      -2.140284     -0.524946      5.212518
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792953354289
  N      -2.304164     -3.780462      2.414460
  C      -2.362894     -4.905517      1.484398
  C      -2.780768     -6.172535      2.216035
  N      -3.939297     -5.903860      3.093773
  C      -5.211527     -5.737220      2.359579
  C      -6.163244     -4.868163      3.171701
  N      -5.450724     -3.705822      3.701888
  Mo     -3.505391     -3.858240      4.031583
  N      -2.979159     -5.069660      5.529072
  C      -2.990224     -6.509751      5.287245
  C      -4.031987     -6.850626      4.225035
  H      -3.259768     -7.066166      6.201353
  H      -1.992871     -6.888197      4.983558
  H      -5.033593     -6.739032      4.663712
  H      -3.925134     -7.895327      3.876237
  H      -7.003531     -4.570220      2.520265
  H      -6.608233     -5.469621      3.990049
  H      -4.974927     -5.228688      1.414870
  H      -5.669274     -6.715513      2.118496
  H      -1.381323     -5.100796      1.014871
  H      -3.063457     -4.708300      0.646389
  H      -1.956067     -6.500307      2.864368
  H      -3.002288     -6.989939      1.504224
  C      -0.513451     -2.629708      1.084381
  C      -1.857974     -2.514498      1.812218
  C      -2.954376     -1.899775      0.921534
  C      -2.707494     -0.432169      0.537139
  C      -3.934762      0.186175     -0.077429
  C      -5.002546      0.601347      0.733101
  C      -6.174381      1.108792      0.178990
  C      -6.325612      1.225619     -1.214596
  C      -7.571989      1.759791     -1.805908
  C      -7.543045      2.541011     -2.975119
  C      -8.718971      3.042032     -3.532968
  C      -9.952613      2.774244     -2.934104
  C      -9.997430      2.000266     -1.771738
  C      -8.821152      1.499007     -1.214735
  C      -5.253082      0.816659     -2.025243
  C      -4.082633      0.305907     -1.465366
  C      -7.125866     -1.940603      3.134540
  C      -6.314475     -2.634991      4.234085
  C      -7.230757     -3.134891      5.367085
  C      -6.443045     -3.736814      6.539873
  C      -7.243748     -4.634567      7.444252
  C      -7.824458     -5.813466      6.950187
  C      -8.561501     -6.659089      7.773291
  C      -8.747626     -6.366260      9.135987
  C      -9.530522     -7.268276     10.007127
  C      -9.532319     -8.658929      9.795485
  C     -10.279968     -9.510006     10.609181
  C     -11.042598     -8.990277     11.657324
  C     -11.044346     -7.612376     11.885526
  C     -10.297862     -6.762845     11.071498
  C      -8.155886     -5.194780      9.636072
  C      -7.420819     -4.349311      8.805199
  C      -0.958166     -5.006167      6.992618
  C      -2.436117     -4.633793      6.822895
  C      -3.315754     -5.047994      8.036450
  C      -2.926523     -6.291873      8.857230
  C      -3.941183     -6.523845      9.946656
  C      -3.956936     -5.715554     11.092790
  C      -4.945361     -5.859080     12.062346
  C      -5.958250     -6.824467     11.926728
  C      -7.020530     -6.956588     12.946769
  C      -7.558282     -8.212236     13.278286
  C      -8.549304     -8.333383     14.250580
  C      -9.028534     -7.201596     14.914414
  C      -8.511511     -5.945314     14.589348
  C      -7.519837     -5.824872     13.616078
  C      -5.932400     -7.645352     10.787761
  C      -4.945426     -7.491759      9.815862
  H       0.225747     -3.139085      1.720021
  H      -0.122494     -1.630605      0.844196
  H      -0.599701     -3.185954      0.138626
  H      -1.717481     -1.820685      2.655952
  H      -3.901365     -1.962200      1.481677
  H      -3.087189     -2.498126      0.004160
  H      -1.860830     -0.354860     -0.162035
  H      -2.428325      0.126440      1.447178
  H      -4.908123      0.526562      1.819746
  H      -6.978962      1.444076      0.836336
  H      -6.582719      2.777685     -3.437210
  H      -8.670762      3.653412     -4.436101
  H     -10.872881      3.166236     -3.370302
  H     -10.956182      1.777348     -1.299667
  H      -8.870262      0.875313     -0.320204
  H      -5.348186      0.876745     -3.111171
  H      -3.267954     -0.015884     -2.119263
  H      -7.877553     -2.609633      2.688963
  H      -6.464775     -1.580734      2.333865
  H      -7.663685     -1.075662      3.551373
  H      -5.617858     -1.895657      4.659952
  H      -7.935858     -3.880890      4.964361
  H      -7.850838     -2.294952      5.720276
  H      -5.985355     -2.928889      7.131361
  H      -5.601443     -4.310963      6.114898
  H      -7.703366     -6.071135      5.894336
  H      -9.020905     -7.553700      7.348211
  H      -8.922415     -9.079756      8.993813
  H     -10.258841    -10.586558     10.428597
  H     -11.625346     -9.655145     12.297072
  H     -11.631196     -7.194534     12.705191
  H     -10.323296     -5.686727     11.250126
  H      -8.240893     -4.961760     10.699229
  H      -6.955898     -3.453813      9.225017
  H      -0.373720     -4.603187      6.152495
  H      -0.555308     -4.584178      7.925994
  H      -0.802798     -6.094581      7.025068
  H      -2.482732     -3.536518      6.785326
  H      -3.338627     -4.197964      8.738262
  H      -4.350298     -5.168532      7.683857
  H      -1.929474     -6.146077      9.302183
  H      -2.862551     -7.188193      8.222733
  H      -3.177953     -4.960263     11.226592
  H      -4.921550     -5.227842     12.952867
  H      -7.179669     -9.105214     12.778039
  H      -8.950208     -9.319455     14.491958
  H      -9.804843     -7.297304     15.675521
  H      -8.887870     -5.051829     15.091327
  H      -7.137383     -4.836436     13.353795
  H      -6.723354     -8.382406     10.640784
  H      -4.965267     -8.124308      8.924501
  N      -3.099541     -2.200381      4.729245
  N      -2.050116     -1.563031      5.292824
  H      -1.112281     -1.929642      5.075549
  H      -2.091074     -0.543953      5.239785
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792983817299
  N      -2.303982     -3.793902      2.421501
  C      -2.350584     -4.924366      1.497200
  C      -2.780704     -6.185988      2.230979
  N      -3.952555     -5.910500      3.088560
  C      -5.213406     -5.751322      2.333522
  C      -6.179388     -4.875247      3.121102
  N      -5.476315     -3.708293      3.653943
  Mo     -3.535888     -3.857884      4.016140
  N      -3.027822     -5.057753      5.529333
  C      -3.034742     -6.499438      5.299629
  C      -4.062093     -6.848082      4.226105
  H      -3.317224     -7.048172      6.214589
  H      -2.033237     -6.880289      5.012711
  H      -5.069517     -6.731060      4.649900
  H      -3.952324     -7.895738      3.887265
  H      -7.006248     -4.581835      2.450649
  H      -6.641801     -5.468850      3.935611
  H      -4.962524     -5.251568      1.387749
  H      -5.666561     -6.732159      2.094077
  H      -1.362204     -5.124059      1.043979
  H      -3.038137     -4.730953      0.647452
  H      -1.966519     -6.508847      2.894817
  H      -2.991204     -7.008663      1.521921
  C      -0.504171     -2.651446      1.095842
  C      -1.851772     -2.531087      1.816837
  C      -2.942445     -1.915915      0.919411
  C      -2.690872     -0.448833      0.536048
  C      -3.915165      0.175291     -0.078710
  C      -4.988675      0.578689      0.730265
  C      -6.156668      1.093804      0.175477
  C      -6.298683      1.230407     -1.217332
  C      -7.541159      1.773117     -1.808940
  C      -7.505097      2.568170     -2.968579
  C      -8.677401      3.077335     -3.526668
  C      -9.914604      2.804132     -2.937679
  C      -9.966612      2.016496     -1.784819
  C      -8.794012      1.507124     -1.227581
  C      -5.220687      0.832786     -2.026207
  C      -4.053873      0.314450     -1.465703
  C      -7.167829     -1.966623      3.058383
  C      -6.348607     -2.635663      4.167990
  C      -7.260416     -3.123191      5.310025
  C      -6.468658     -3.692398      6.495595
  C      -7.258187     -4.588226      7.411666
  C      -7.830236     -5.776853      6.930549
  C      -8.551357     -6.624642      7.765365
  C      -8.728905     -6.324491      9.127732
  C      -9.492799     -7.229418     10.012792
  C      -9.485122     -8.620991      9.806735
  C     -10.213453     -9.475139     10.634529
  C     -10.965822     -8.957665     11.691273
  C     -10.977794     -7.578890     11.913176
  C     -10.250622     -6.726202     11.084989
  C      -8.146861     -5.142541      9.614140
  C      -7.428461     -4.294630      8.771531
  C      -1.016825     -4.957648      7.002663
  C      -2.500376     -4.610945      6.825944
  C      -3.378584     -5.039799      8.035675
  C      -2.965377     -6.272939      8.861218
  C      -3.969342     -6.519410      9.957597
  C      -3.991348     -5.709175     11.102506
  C      -4.966477     -5.872218     12.082555
  C      -5.959711     -6.859620     11.959234
  C      -7.006336     -7.016434     12.992059
  C      -7.512222     -8.284067     13.327894
  C      -8.488606     -8.428696     14.311733
  C      -8.984826     -7.308913     14.983187
  C      -8.498728     -6.041083     14.655119
  C      -7.521605     -5.897182     13.670547
  C      -5.928147     -7.680813     10.820587
  C      -4.954465     -7.508083      9.838492
  H       0.232096     -3.157961      1.737124
  H      -0.111584     -1.653814      0.852445
  H      -0.586448     -3.212289      0.152503
  H      -1.713724     -1.834649      2.658860
  H      -3.891784     -1.975746      1.475720
  H      -3.072496     -2.515135      0.002238
  H      -1.843092     -0.373031     -0.161890
  H      -2.411126      0.107528      1.447343
  H      -4.901860      0.488545      1.816325
  H      -6.965556      1.419593      0.832287
  H      -6.542178      2.809364     -3.422554
  H      -8.623641      3.699329     -4.422187
  H     -10.832023      3.202589     -3.374040
  H     -10.928195      1.789298     -1.320619
  H      -8.848639      0.872774     -0.340884
  H      -5.308296      0.907519     -3.111840
  H      -3.234903      0.001843     -2.118679
  H      -7.925327     -2.644263      2.636105
  H      -6.513533     -1.627479      2.243159
  H      -7.699722     -1.090634      3.459252
  H      -5.657478     -1.883489      4.580275
  H      -7.955565     -3.885540      4.921087
  H      -7.891542     -2.284008      5.645082
  H      -6.024109     -2.868348      7.074733
  H      -5.617639     -4.262753      6.083929
  H      -7.713809     -6.040967      5.875863
  H      -9.004182     -7.527338      7.350685
  H      -8.882649     -9.039568      8.998313
  H     -10.185111    -10.552256     10.458329
  H     -11.532641     -9.625017     12.342626
  H     -11.556366     -7.163171     12.739792
  H     -10.283271     -5.649548     11.259135
  H      -8.226937     -4.902252     10.675806
  H      -6.970777     -3.390731      9.181247
  H      -0.436687     -4.545050      6.164149
  H      -0.625137     -4.527470      7.937064
  H      -0.841810     -6.043035      7.036553
  H      -2.564986     -3.514601      6.787303
  H      -3.423863     -4.188331      8.734502
  H      -4.408757     -5.183686      7.678816
  H      -1.968951     -6.107856      9.300737
  H      -2.887898     -7.170233      8.229523
  H      -3.226386     -4.938344     11.228281
  H      -4.945860     -5.240090     12.972450
  H      -7.120275     -9.167685     12.821371
  H      -8.864858     -9.423747     14.555991
  H      -9.750074     -7.422963     15.752877
  H      -8.888573     -5.156954     15.163373
  H      -7.164176     -4.900115     13.405877
  H      -6.703566     -8.435916     10.683092
  H      -4.969093     -8.143587      8.949196
  N      -3.140978     -2.193218      4.704719
  N      -2.104125     -1.552892      5.287054
  H      -1.162974     -1.929019      5.102799
  H      -2.136958     -0.534570      5.216960
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792992464173
  N      -2.304435     -3.785416      2.422031
  C      -2.353910     -4.913473      1.494825
  C      -2.780456     -6.177422      2.226604
  N      -3.948281     -5.904716      3.090553
  C      -5.212641     -5.743053      2.342071
  C      -6.174703     -4.869361      3.137074
  N      -5.469113     -3.703862      3.669860
  Mo     -3.527172     -3.854965      4.022942
  N      -3.012151     -5.059761      5.529897
  C      -3.021395     -6.500853      5.296344
  C      -4.052541     -6.846138      4.225403
  H      -3.301724     -7.051721      6.210621
  H      -2.021088     -6.881899      5.005638
  H      -5.058271     -6.731165      4.653795
  H      -3.943826     -7.892669      3.882758
  H      -7.004747     -4.574219      2.471285
  H      -6.633008     -5.465276      3.952132
  H      -4.966245     -5.240316      1.396713
  H      -5.667061     -6.723076      2.101685
  H      -1.367156     -5.111152      1.037177
  H      -3.044837     -4.718107      0.648294
  H      -1.963158     -6.502475      2.885578
  H      -2.994172     -6.997853      1.515902
  C      -0.509511     -2.637442      1.094623
  C      -1.855911     -2.520727      1.818504
  C      -2.949955     -1.906694      0.924393
  C      -2.701475     -0.439333      0.540669
  C      -3.925369      0.180264     -0.079222
  C      -5.001977      0.584790      0.725021
  C      -6.169121      1.096080      0.164778
  C      -6.307166      1.227470     -1.228925
  C      -7.548360      1.766756     -1.826301
  C      -7.509504      2.558363     -2.988231
  C      -8.680543      3.064205     -3.551869
  C      -9.919434      2.791027     -2.966429
  C      -9.974295      2.006693     -1.811438
  C      -8.802924      1.500664     -1.248656
  C      -5.226195      0.828440     -2.033083
  C      -4.060313      0.314010     -1.467153
  C      -7.157007     -1.956011      3.083636
  C      -6.338693     -2.631891      4.189644
  C      -7.250876     -3.122707      5.330046
  C      -6.460048     -3.699708      6.512606
  C      -7.252630     -4.595209      7.426642
  C      -7.832139     -5.778843      6.942184
  C      -8.558558     -6.624307      7.774777
  C      -8.734610     -6.326502      9.137824
  C      -9.505539     -7.228337     10.019864
  C      -9.504588     -8.619654      9.812109
  C     -10.239493     -9.470939     10.637016
  C     -10.992310     -8.950690     11.692074
  C     -10.997671     -7.572091     11.915609
  C     -10.263509     -6.722315     11.090650
  C      -8.144299     -5.150151      9.627770
  C      -7.419961     -4.304937      8.787616
  C      -0.999971     -4.971986      7.002633
  C      -2.481785     -4.617548      6.826959
  C      -3.362230     -5.044123      8.035843
  C      -2.957525     -6.282846      8.857211
  C      -3.964426     -6.527809      9.951235
  C      -3.980834     -5.724476     11.101077
  C      -4.957986     -5.885659     12.079317
  C      -5.959117     -6.864197     11.949343
  C      -7.006744     -7.019116     12.981337
  C      -7.520729     -8.284953     13.311585
  C      -8.498146     -8.427632     14.294696
  C      -8.987227     -7.307689     14.971134
  C      -8.492942     -6.041572     14.648702
  C      -7.514644     -5.899600     13.665024
  C      -5.933706     -7.678344     10.805437
  C      -4.957955     -7.507301      9.824986
  H       0.228264     -3.144866      1.733463
  H      -0.118420     -1.638736      0.853264
  H      -0.592610     -3.195928      0.149932
  H      -1.717485     -1.825462      2.661381
  H      -3.897828     -1.968011      1.483151
  H      -3.081530     -2.505729      0.007326
  H      -1.851566     -0.361791     -0.154474
  H      -2.426488      0.118618      1.452426
  H      -4.918526      0.498629      1.811681
  H      -6.980341      1.422907      0.818171
  H      -6.545426      2.799642     -3.439674
  H      -8.624479      3.683522     -4.449108
  H     -10.835873      3.186895     -3.407174
  H     -10.937145      1.779537     -1.349837
  H      -8.859978      0.868640     -0.360448
  H      -5.310609      0.898838     -3.119252
  H      -3.239067      0.000062     -2.116625
  H      -7.914749     -2.630792      2.657146
  H      -6.502207     -1.612656      2.270480
  H      -7.688674     -1.082115      3.489331
  H      -5.645766     -1.883033      4.604835
  H      -7.948553     -3.881003      4.937847
  H      -7.879421     -2.283440      5.669760
  H      -6.011572     -2.879462      7.094117
  H      -5.611702     -4.271912      6.097966
  H      -7.717902     -6.040491      5.886695
  H      -9.017449     -7.522841      7.357675
  H      -8.902349     -9.040371      9.004630
  H     -10.216559    -10.547971     10.459527
  H     -11.565013     -9.615754     12.340621
  H     -11.576444     -7.154322     12.740983
  H     -10.290854     -5.645719     11.266038
  H      -8.222704     -4.912706     10.690244
  H      -6.956254     -3.405207      9.199599
  H      -0.418149     -4.561785      6.164124
  H      -0.605654     -4.544539      7.937167
  H      -0.830512     -6.058266      7.035612
  H      -2.541203     -3.520870      6.790231
  H      -3.402052     -4.194492      8.737253
  H      -4.393407     -5.179923      7.678674
  H      -1.960576     -6.125861      9.298564
  H      -2.885125     -7.177979      8.221892
  H      -3.209515     -4.960923     11.232280
  H      -4.932722     -5.259398     12.973227
  H      -7.134527     -9.168857     12.801160
  H      -8.880665     -9.421338     14.534642
  H      -9.753412     -7.420169     15.740155
  H      -8.877043     -5.157244     15.160945
  H      -7.150223     -4.903725     13.405456
  H      -6.715202     -8.426281     10.662503
  H      -4.977666     -8.136538      8.931355
  N      -3.129201     -2.192274      4.714738
  N      -2.088460     -1.554123      5.292746
  H      -1.148564     -1.929344      5.100459
  H      -2.121881     -0.535523      5.226797
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.792999842874
  N      -2.301983     -3.785991      2.419299
  C      -2.353553     -4.913151      1.491086
  C      -2.778104     -6.178072      2.222490
  N      -3.942057     -5.905804      3.091775
  C      -5.209155     -5.741289      2.348656
  C      -6.167605     -4.869157      3.149637
  N      -5.459264     -3.706020      3.683964
  Mo     -3.515558     -3.858791      4.026511
  N      -2.992045     -5.067527      5.527659
  C      -3.006653     -6.508288      5.292275
  C      -4.043033     -6.849404      4.225134
  H      -3.285053     -7.059466      6.206984
  H      -2.008584     -6.891946      4.997399
  H      -5.046655     -6.733160      4.658145
  H      -3.938014     -7.895486      3.879968
  H      -6.999359     -4.571192      2.487184
  H      -6.624180     -5.467060      3.964137
  H      -4.966010     -5.236151      1.403738
  H      -5.665162     -6.720351      2.107310
  H      -1.367884     -5.110131      1.030820
  H      -3.046448     -4.716870      0.646394
  H      -1.958457     -6.505174      2.877514
  H      -2.995699     -6.996992      1.511241
  C      -0.511934     -2.635512      1.087380
  C      -1.856257     -2.520490      1.815438
  C      -2.953404     -1.906435      0.925073
  C      -2.706929     -0.438369      0.542442
  C      -3.933018      0.180745     -0.073415
  C      -5.003848      0.592219      0.734930
  C      -6.173379      1.102654      0.178849
  C      -6.319786      1.226072     -1.214742
  C      -7.563513      1.764623     -1.807516
  C      -7.530411      2.548375     -2.974954
  C      -8.703836      3.053590     -3.534115
  C      -9.939499      2.787737     -2.938593
  C      -9.988695      2.011182     -1.778088
  C      -8.814950      1.505708     -1.219845
  C      -5.244534      0.820032     -2.023068
  C      -4.076238      0.306603     -1.461291
  C      -7.143357     -1.951585      3.107565
  C      -6.326322     -2.634901      4.209912
  C      -7.239566     -3.129848      5.347771
  C      -6.449977     -3.715381      6.527145
  C      -7.246025     -4.612655      7.436444
  C      -7.819619     -5.797329      6.947461
  C      -8.550746     -6.644212      7.774400
  C      -8.738218     -6.346245      9.135861
  C      -9.513531     -7.250037     10.012042
  C      -9.502422     -8.641817      9.807799
  C     -10.241458     -9.495161     10.626902
  C     -11.008944     -8.976448     11.672082
  C     -11.024387     -7.597329     11.892096
  C     -10.285885     -6.745520     11.073191
  C      -8.154417     -5.168609      9.630421
  C      -7.424589     -4.322316      8.795968
  C      -0.974974     -4.998032      6.994968
  C      -2.453787     -4.629493      6.822923
  C      -3.335835     -5.047596      8.033652
  C      -2.939786     -6.287671      8.857390
  C      -3.952109     -6.524467      9.948089
  C      -3.970165     -5.716321     11.094530
  C      -4.954609     -5.866731     12.067083
  C      -5.961658     -6.838835     11.934686
  C      -7.018966     -6.979476     12.958665
  C      -7.546126     -8.239068     13.291940
  C      -8.532501     -8.367984     14.267904
  C      -9.018136     -7.240072     14.933547
  C      -8.511524     -5.979868     14.607191
  C      -7.523870     -5.851665     13.630943
  C      -5.933556     -7.659148     10.795270
  C      -4.950520     -7.498777      9.820322
  H       0.228221     -3.142631      1.723718
  H      -0.122555     -1.636276      0.845437
  H      -0.597372     -3.193553      0.142632
  H      -1.715863     -1.825677      2.658385
  H      -3.899705     -1.969083      1.486380
  H      -3.087032     -2.504376      0.007597
  H      -1.858870     -0.359629     -0.154824
  H      -2.430086      0.118730      1.454114
  H      -4.913784      0.512342      1.821548
  H      -6.979719      1.435107      0.835416
  H      -6.568724      2.784100     -3.434413
  H      -8.652152      3.666723     -4.435860
  H     -10.857793      3.183227     -3.375793
  H     -10.949044      1.789744     -1.308546
  H      -8.867729      0.879524     -0.327250
  H      -5.335380      0.884087     -3.109112
  H      -3.259687     -0.012858     -2.113994
  H      -7.899653     -2.624236      2.675210
  H      -6.487695     -1.602091      2.297751
  H      -7.676657     -1.081125      3.518474
  H      -5.631651     -1.889941      4.629140
  H      -7.939432     -3.884092      4.951667
  H      -7.865728     -2.290807      5.692405
  H      -5.998755     -2.899280      7.112355
  H      -5.603670     -4.287996      6.109140
  H      -7.696811     -6.058435      5.892781
  H      -9.004285     -7.544040      7.354188
  H      -8.889307     -9.061005      9.007726
  H     -10.210734    -10.572472     10.452328
  H     -11.585538     -9.643060     12.315589
  H     -11.614706     -7.180712     12.709829
  H     -10.320691     -5.668637     11.245455
  H      -8.241813     -4.931986     10.692474
  H      -6.965594     -3.421782      9.211439
  H      -0.391961     -4.596177      6.153276
  H      -0.573596     -4.571496      7.926902
  H      -0.816281     -6.085809      7.031051
  H      -2.502876     -3.532339      6.785975
  H      -3.370255     -4.196404      8.733433
  H      -4.368023     -5.177617      7.677336
  H      -1.943216     -6.135977      9.301469
  H      -2.871090     -7.183779      8.223087
  H      -3.194945     -4.956972     11.227113
  H      -4.931308     -5.236280     12.958107
  H      -7.163276     -9.129049     12.789616
  H      -8.925046     -9.357099     14.510500
  H      -9.791320     -7.341800     15.697056
  H      -8.892871     -5.089382     15.110739
  H      -7.149124     -4.860384     13.368574
  H      -6.719010     -8.402654     10.650708
  H      -4.968825     -8.131710      8.929271
  N      -3.113259     -2.198409      4.721547
  N      -2.067545     -1.561387      5.291721
  H      -1.129002     -1.933285      5.086778
  H      -2.103919     -0.542472      5.232513
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.793003092860
  N      -2.301787     -3.786568      2.419971
  C      -2.352970     -4.913767      1.491773
  C      -2.778526     -6.178529      2.222909
  N      -3.942741     -5.905768      3.091687
  C      -5.209428     -5.740858      2.347971
  C      -6.168218     -4.868440      3.148251
  N      -5.459930     -3.705557      3.683187
  Mo     -3.516306     -3.858954      4.026290
  N      -2.992322     -5.067943      5.527198
  C      -3.007865     -6.508693      5.292129
  C      -4.044508     -6.849203      4.225077
  H      -3.286764     -7.059443      6.206994
  H      -2.010050     -6.893184      4.997425
  H      -5.048062     -6.732094      4.658047
  H      -3.940386     -7.895397      3.879977
  H      -6.999109     -4.570114      2.484837
  H      -6.626012     -5.466047      3.962267
  H      -4.965657     -5.235753      1.403182
  H      -5.665576     -6.719776      2.106271
  H      -1.366944     -5.111176      1.032437
  H      -3.045016     -4.717219      0.646440
  H      -1.959349     -6.506170      2.878251
  H      -2.996243     -6.997254      1.511478
  C      -0.511674     -2.635878      1.088222
  C      -1.856082     -2.521043      1.816109
  C      -2.953195     -1.906932      0.925718
  C      -2.707273     -0.438403      0.544462
  C      -3.933249      0.180653     -0.071648
  C      -5.004990      0.590491      0.736307
  C      -6.174423      1.100740      0.179876
  C      -6.319858      1.225655     -1.213686
  C      -7.563624      1.763725     -1.806748
  C      -7.530594      2.547931     -2.973887
  C      -8.704128      3.052626     -3.533299
  C      -9.939859      2.785859     -2.938317
  C      -9.988990      2.008930     -1.778057
  C      -8.815154      1.503958     -1.219593
  C      -5.243674      0.821277     -2.021598
  C      -4.075483      0.307992     -1.459497
  C      -7.144349     -1.951715      3.105509
  C      -6.326975     -2.634048      4.208237
  C      -7.240066     -3.128249      5.346453
  C      -6.450333     -3.712455      6.526293
  C      -7.246308     -4.609290      7.436055
  C      -7.817664     -5.795445      6.947960
  C      -8.548469     -6.642318      7.775167
  C      -8.737832     -6.342747      9.136034
  C      -9.512446     -7.246658     10.012748
  C      -9.498746     -8.638697      9.810351
  C     -10.237471     -9.492149     10.629629
  C     -11.007093     -8.973290     11.673159
  C     -11.025005     -7.593920     11.891397
  C     -10.286907     -6.741985     11.072254
  C      -8.156635     -5.163430      9.629599
  C      -7.427114     -4.317160      8.794857
  C      -0.975081     -5.000269      6.994056
  C      -2.453624     -4.630403      6.822463
  C      -3.335775     -5.048277      8.033258
  C      -2.938854     -6.287654      8.857712
  C      -3.951210     -6.524955      9.948233
  C      -3.970329     -5.716424     11.094411
  C      -4.954835     -5.867531     12.066813
  C      -5.960911     -6.840668     11.934501
  C      -7.018645     -6.981875     12.957951
  C      -7.545681     -8.241668     13.290593
  C      -8.532405     -8.371137     14.266122
  C      -9.018657     -7.243546     14.931841
  C      -8.512295     -5.983106     14.606015
  C      -7.524263     -5.854350     13.630222
  C      -5.931603     -7.661397     10.795431
  C      -4.948487     -7.500415      9.820687
  H       0.228675     -3.142341      1.724847
  H      -0.122717     -1.636606      0.845800
  H      -0.596775     -3.194441      0.143772
  H      -1.715868     -1.826224      2.659087
  H      -3.899605     -1.970325      1.486748
  H      -3.086413     -2.504206      0.007757
  H      -1.858742     -0.358534     -0.152097
  H      -2.431431      0.117917      1.456908
  H      -4.915759      0.509348      1.822901
  H      -6.981491      1.431827      0.836244
  H      -6.568927      2.784494     -3.432921
  H      -8.652486      3.666094     -4.434815
  H     -10.858234      3.180948     -3.375714
  H     -10.949377      1.786792     -1.308923
  H      -8.867892      0.877508     -0.327178
  H      -5.333633      0.886435     -3.107652
  H      -3.258223     -0.010170     -2.111944
  H      -7.901384     -2.624553      2.674729
  H      -6.489161     -1.603770      2.294668
  H      -7.676812     -1.080367      3.515614
  H      -5.632236     -1.888789      4.626858
  H      -7.939544     -3.883179      4.950941
  H      -7.866676     -2.289202      5.690260
  H      -5.999336     -2.895732      7.110798
  H      -5.603867     -4.285238      6.108827
  H      -7.693125     -6.057722      5.893775
  H      -9.000106     -7.543486      7.355815
  H      -8.884100     -9.057846      9.011431
  H     -10.204812    -10.569641     10.456521
  H     -11.583375     -9.639996     12.316855
  H     -11.616996     -7.177234     12.707908
  H     -10.323537     -5.664914     11.242973
  H      -8.245864     -4.925575     10.691202
  H      -6.969999     -3.415325      9.209593
  H      -0.392178     -4.599236      6.151889
  H      -0.572902     -4.573713      7.925630
  H      -0.817358     -6.088165      7.030508
  H      -2.501713     -3.533206      6.785753
  H      -3.371390     -4.196725      8.732532
  H      -4.367753     -5.179515      7.676758
  H      -1.942485     -6.134969      9.301899
  H      -2.869243     -7.183844      8.223596
  H      -3.195859     -4.956298     11.226946
  H      -4.932351     -5.236761     12.957617
  H      -7.162525     -9.131404     12.788065
  H      -8.924890     -9.360402     14.508174
  H      -9.792204     -7.345698     15.694913
  H      -8.894214     -5.092837     15.109529
  H      -7.149771     -4.862874     13.368231
  H      -6.716141     -8.405857     10.651009
  H      -4.965795     -8.133870      8.929993
  N      -3.113634     -2.198775      4.721953
  N      -2.067744     -1.562290      5.292276
  H      -1.129333     -1.934599      5.087424
  H      -2.103675     -0.543356      5.233417
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.793006909520
  N      -2.298153     -3.785767      2.420660
  C      -2.348772     -4.912530      1.491813
  C      -2.774850     -6.177785      2.221871
  N      -3.938260     -5.905112      3.091706
  C      -5.205219     -5.738397      2.348980
  C      -6.163564     -4.866800      3.150708
  N      -5.454762     -3.705263      3.687894
  Mo     -3.510534     -3.859856      4.027961
  N      -2.981580     -5.071334      5.525363
  C      -3.000903     -6.511878      5.289714
  C      -4.040008     -6.849482      4.224188
  H      -3.279924     -7.062289      6.204857
  H      -2.004379     -6.898637      4.993604
  H      -5.042607     -6.730648      4.658963
  H      -3.938807     -7.895574      3.877886
  H      -6.993606     -4.566774      2.486905
  H      -6.622672     -5.465210      3.963316
  H      -4.961698     -5.231845      1.404879
  H      -5.661958     -6.716677      2.105735
  H      -1.362367     -5.109790      1.033178
  H      -3.040075     -4.715220      0.646066
  H      -1.955554     -6.507086      2.876231
  H      -2.993767     -6.995439      1.509587
  C      -0.511530     -2.632069      1.086794
  C      -1.854997     -2.519300      1.816651
  C      -2.954235     -1.905965      0.928304
  C      -2.710985     -0.436490      0.548723
  C      -3.938128      0.181083     -0.066370
  C      -5.008632      0.592139      0.742523
  C      -6.179332      1.100516      0.187009
  C      -6.327422      1.222273     -1.206548
  C      -7.572730      1.757956     -1.798416
  C      -7.543038      2.537953     -2.968482
  C      -8.718156      3.040260     -3.526695
  C      -9.952309      2.775388     -2.927588
  C      -9.998166      2.002699     -1.764351
  C      -8.822766      1.500080     -1.207160
  C      -5.252369      0.816765     -2.015419
  C      -4.082922      0.305363     -1.454272
  C      -7.138630     -1.950445      3.111560
  C      -6.321097     -2.633660      4.213639
  C      -7.234302     -3.128177      5.351546
  C      -6.444880     -3.713072      6.531226
  C      -7.242475     -4.609017      7.440434
  C      -7.807940     -5.798376      6.953136
  C      -8.541382     -6.644227      7.779011
  C      -8.739568     -6.340015      9.137618
  C      -9.517048     -7.242732     10.013102
  C      -9.497405     -8.635563      9.816632
  C     -10.239845     -9.487845     10.633764
  C     -11.019097     -8.966980     11.669093
  C     -11.042664     -7.586795     11.881647
  C     -10.300933     -6.736012     11.064606
  C      -8.164702     -5.157286      9.630306
  C      -7.432263     -4.312196      8.796917
  C      -0.963191     -5.016099      6.990529
  C      -2.439576     -4.637002      6.820373
  C      -3.323731     -5.050940      8.031189
  C      -2.930428     -6.290602      8.857057
  C      -3.945733     -6.526035      9.945125
  C      -3.966425     -5.717350     11.091208
  C      -4.953880     -5.866552     12.060900
  C      -5.961612     -6.837624     11.925860
  C      -7.023183     -6.976082     12.945648
  C      -7.556360     -8.234149     13.274886
  C      -8.546498     -8.361023     14.247260
  C      -9.030399     -7.232416     14.912953
  C      -8.518275     -5.973529     14.590161
  C      -7.526717     -5.847365     13.617605
  C      -5.930417     -7.658765     10.787170
  C      -4.944256     -7.499867      9.815197
  H       0.230633     -3.136852      1.722639
  H      -0.124747     -1.632250      0.843232
  H      -0.596959     -3.191411      0.142858
  H      -1.714546     -1.824681      2.659744
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  H      -1.862585     -0.354236     -0.147711
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  H      -4.917514      0.513249      1.829128
  H      -6.985240      1.432548      0.844316
  H      -6.582734      2.773334     -3.430914
  H      -8.668972      3.650427     -4.430583
  H     -10.871923      3.168630     -3.364054
  H     -10.957274      1.782039     -1.291902
  H      -8.873172      0.876851     -0.312356
  H      -5.344052      0.879370     -3.101482
  H      -3.266705     -0.013759     -2.107556
  H      -7.896628     -2.622763      2.681638
  H      -6.484044     -1.603202      2.299994
  H      -7.670032     -1.078647      3.522078
  H      -5.625755     -1.889175      4.632692
  H      -7.933811     -3.882876      4.955584
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  H      -5.599152     -4.286745      6.113600
  H      -7.676527     -6.063762      5.900561
  H      -8.988110     -7.548256      7.360595
  H      -8.875706     -9.055960      9.023840
  H     -10.202714    -10.565947     10.465431
  H     -11.598477     -9.632765     12.310972
  H     -11.642175     -7.168617     12.691917
  H     -10.341767     -5.658312     11.230361
  H      -8.261429     -4.916177     10.690509
  H      -6.980099     -3.407542      9.210934
  H      -0.379214     -4.620258      6.146650
  H      -0.556905     -4.590445      7.920710
  H      -0.812468     -6.104899      7.028738
  H      -2.480977     -3.539544      6.784165
  H      -3.359152     -4.198532      8.729403
  H      -4.355616     -5.180822      7.673870
  H      -1.934706     -6.139645      9.303276
  H      -2.861144     -7.186773      8.222808
  H      -3.190798     -4.958765     11.225814
  H      -4.932559     -5.235727     12.951671
  H      -7.175444     -9.124765     12.772220
  H      -8.943768     -9.349012     14.486619
  H      -9.806773     -7.332511     15.673408
  H      -8.898428     -5.082372     15.093464
  H      -7.147613     -4.856989     13.358118
  H      -6.715643     -8.402055     10.640738
  H      -4.960052     -8.133768      8.924797
  N      -3.105808     -2.201002      4.726479
  N      -2.057509     -1.566261      5.294144
  H      -1.120009     -1.938190      5.084428
  H      -2.093507     -0.547160      5.238657
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.793008465555
  N      -2.295209     -3.783511      2.421122
  C      -2.345633     -4.909782      1.491612
  C      -2.771275     -6.175663      2.220842
  N      -3.934159     -5.903806      3.091597
  C      -5.201534     -5.736259      2.349838
  C      -6.159495     -4.865589      3.153058
  N      -5.450478     -3.704596      3.691176
  Mo     -3.505900     -3.859377      4.029463
  N      -2.974248     -5.072393      5.524670
  C      -2.994908     -6.512794      5.288043
  C      -4.035251     -6.849060      4.223319
  H      -3.273405     -7.063614      6.203097
  H      -1.998926     -6.899993      4.990763
  H      -5.037342     -6.730063      4.659220
  H      -3.934993     -7.894941      3.876069
  H      -6.989764     -4.564916      2.489825
  H      -6.618304     -5.464870      3.965193
  H      -4.958602     -5.228582      1.406193
  H      -5.658448     -6.714243      2.105693
  H      -1.359221     -5.106476      1.032745
  H      -3.037083     -4.712063      0.646105
  H      -1.951610     -6.505680      2.874362
  H      -2.990594     -6.992641      1.507899
  C      -0.511030     -2.627372      1.086189
  C      -1.853955     -2.516220      1.817267
  C      -2.954684     -1.903736      0.930208
  C      -2.713125     -0.434044      0.550313
  C      -3.941151      0.181855     -0.064616
  C      -5.010621      0.594825      0.744623
  C      -6.182272      1.101314      0.189332
  C      -6.332396      1.219143     -1.204328
  C      -7.578749      1.752676     -1.795925
  C      -7.551150      2.529245     -2.968330
  C      -8.727293      3.029464     -3.526254
  C      -9.960459      2.765900     -2.924542
  C     -10.004248      1.996602     -1.758977
  C      -8.827819      1.496073     -1.202087
  C      -5.258309      0.811785     -2.013588
  C      -4.087921      0.302307     -1.452667
  C      -7.133821     -1.948950      3.115962
  C      -6.316511     -2.633141      4.217591
  C      -7.229964     -3.128141      5.355083
  C      -6.440915     -3.714460      6.534321
  C      -7.240032     -4.609224      7.443331
  C      -7.804482     -5.799314      6.956645
  C      -8.540408     -6.643447      7.782081
  C      -8.742296     -6.336632      9.139570
  C      -9.522772     -7.237368     10.014449
  C      -9.503652     -8.630540      9.820370
  C     -10.249480     -9.480845     10.636444
  C     -11.031722     -8.957642     11.668319
  C     -11.054634     -7.577106     11.878685
  C     -10.309492     -6.728298     11.062697
  C      -8.168354     -5.153212      9.631659
  C      -7.433341     -4.309914      8.798756
  C      -0.955776     -5.023677      6.989801
  C      -2.430993     -4.639966      6.819848
  C      -3.316585     -5.051993      8.030323
  C      -2.926413     -6.292713      8.856060
  C      -3.943645     -6.527513      9.942433
  C      -3.963999     -5.720801     11.089903
  C      -4.952835     -5.869744     12.058228
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  C      -8.553509     -8.361491     14.235120
  C      -9.034252     -7.233646     14.904373
  C      -8.518116     -5.975280     14.585998
  C      -7.525687     -5.848940     13.614362
  C      -5.931796     -7.657432     10.780093
  C      -4.944180     -7.498893      9.809552
  H       0.232157     -3.131478      1.721384
  H      -0.125489     -1.627129      0.842399
  H      -0.596666     -3.186763      0.142299
  H      -1.713545     -1.821854      2.660564
  H      -3.899481     -1.969706      1.493696
  H      -3.089290     -2.500065      0.011843
  H      -1.864952     -0.350998     -0.146305
  H      -2.438849      0.121847      1.463461
  H      -4.917986      0.518934      1.831311
  H      -6.987273      1.434925      0.846947
  H      -6.591675      2.763694     -3.432963
  H      -8.679646      3.636991     -4.432003
  H     -10.880878      3.157492     -3.360791
  H     -10.962548      1.776948     -1.284429
  H      -8.876779      0.875443     -0.305400
  H      -5.351440      0.871386     -3.099695
  H      -3.272526     -0.018323     -2.106237
  H      -7.892318     -2.620652      2.685953
  H      -6.479231     -1.601769      2.304383
  H      -7.664634     -1.077010      3.526939
  H      -5.620948     -1.889173      4.637209
  H      -7.929827     -3.882203      4.958493
  H      -7.856225     -2.289229      5.699882
  H      -5.987798     -2.898900      7.118781
  H      -5.596256     -4.289239      6.116154
  H      -7.670373     -6.066550      5.904862
  H      -8.986255     -7.548124      7.364130
  H      -8.879750     -9.052778      9.030289
  H     -10.212762    -10.559258     10.470006
  H     -11.613913     -9.621879     12.309259
  H     -11.656460     -7.157108     12.686305
  H     -10.349899     -5.650287     11.226527
  H      -8.267950     -4.910165     10.691136
  H      -6.982122     -3.404573      9.212295
  H      -0.370775     -4.630005      6.145620
  H      -0.547880     -4.599016      7.919720
  H      -0.808570     -6.112940      7.028354
  H      -2.469093     -3.542385      6.783973
  H      -3.351006     -4.199580      8.728583
  H      -4.348476     -5.179834      7.672324
  H      -1.931066     -6.143763      9.303789
  H      -2.857785     -7.188493      8.221174
  H      -3.186894     -4.964129     11.226735
  H      -4.931018     -5.240677     12.950232
  H      -7.183924     -9.124630     12.758499
  H      -8.953932     -9.349043     14.470974
  H      -9.811333     -7.333872     15.664088
  H      -8.895753     -5.084635     15.092087
  H      -7.143453     -4.858850     13.358445
  H      -6.718319     -8.398883     10.631361
  H      -4.960237     -8.131228      8.918041
  N      -3.100235     -2.201291      4.729638
  N      -2.050225     -1.567351      5.295049
  H      -1.113321     -1.938447      5.081251
  H      -2.086818     -0.548143      5.241952
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.793009627092
  N      -2.290807     -3.780526      2.421287
  C      -2.341496     -4.906049      1.490850
  C      -2.766340     -6.172791      2.219054
  N      -3.928316     -5.902087      3.091338
  C      -5.196440     -5.733306      2.351189
  C      -6.153502     -4.863845      3.156823
  N      -5.443848     -3.703658      3.695891
  Mo     -3.498826     -3.858800      4.031478
  N      -2.963857     -5.073913      5.523751
  C      -2.986024     -6.514095      5.285451
  C      -4.028263     -6.848581      4.222051
  H      -3.263168     -7.065788      6.200364
  H      -1.990800     -6.901523      4.986021
  H      -5.029597     -6.729461      4.659653
  H      -3.929173     -7.894148      3.873477
  H      -6.984561     -4.562256      2.495019
  H      -6.611326     -5.464412      3.968594
  H      -4.954476     -5.224080      1.408137
  H      -5.653724     -6.710854      2.105960
  H      -1.355334     -5.102028      1.031140
  H      -3.033586     -4.707754      0.646023
  H      -1.946003     -6.503734      2.871231
  H      -2.986362     -6.988836      1.505244
  C      -0.509784     -2.621333      1.084922
  C      -1.851950     -2.512198      1.817678
  C      -2.954592     -1.900804      0.932297
  C      -2.715178     -0.430945      0.551584
  C      -3.944772      0.182732     -0.062385
  C      -5.011852      0.599275      0.748128
  C      -6.185251      1.103074      0.194018
  C      -6.339556      1.214449     -1.199688
  C      -7.587842      1.744861     -1.790048
  C      -7.564068      2.516007     -2.966113
  C      -8.742073      3.013217     -3.522811
  C      -9.973328      2.752003     -2.916182
  C     -10.013307      1.988087     -1.746947
  C      -8.835010      1.490566     -1.191285
  C      -5.267761      0.803646     -2.010297
  C      -4.095632      0.296914     -1.450546
  C      -7.126011     -1.946240      3.122918
  C      -6.309307     -2.632479      4.223713
  C      -7.223315     -3.128655      5.360246
  C      -6.434962     -3.718136      6.538414
  C      -7.236666     -4.611241      7.446684
  C      -7.799759     -5.802132      6.960459
  C      -8.539399     -6.644000      7.784904
  C      -8.746664     -6.333981      9.140873
  C      -9.531359     -7.232282     10.014497
  C      -9.513363     -8.625825      9.823012
  C     -10.263959     -9.473658     10.637237
  C     -11.050066     -8.947626     11.664706
  C     -11.071706     -7.566715     11.872763
  C     -10.321752     -6.720383     11.058624
  C      -8.174030     -5.149725      9.632516
  C      -7.435203     -4.308767      8.800651
  C      -0.944983     -5.033863      6.988623
  C      -2.418617     -4.644017      6.818990
  C      -3.305933     -5.053130      8.029231
  C      -2.920653     -6.295564      8.854638
  C      -3.940670     -6.528763      9.938722
  C      -3.960239     -5.724465     11.087855
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  C      -5.964041     -6.836974     11.912492
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  C      -7.572249     -8.230897     13.248160
  C      -8.564687     -8.357383     14.218214
  C      -9.040630     -7.230178     14.891949
  C      -8.518318     -5.972931     14.579339
  C      -7.524488     -5.847159     13.609059
  C      -5.934357     -7.653359     10.770331
  C      -4.944532     -7.496180      9.801859
  H       0.234748     -3.124714      1.719124
  H      -0.125742     -1.620568      0.840889
  H      -0.595892     -3.180654      0.141028
  H      -1.711483     -1.818188      2.661245
  H      -3.898521     -1.967608      1.497177
  H      -3.090047     -2.497383      0.014214
  H      -1.867814     -0.347209     -0.145946
  H      -2.440738      0.125778      1.464155
  H      -4.915939      0.528374      1.834862
  H      -6.988302      1.439597      0.852531
  H      -6.606119      2.748677     -3.434786
  H      -8.697325      3.616580     -4.431487
  H     -10.895205      3.141220     -3.351470
  H     -10.970073      1.770253     -1.268490
  H      -8.881171      0.874094     -0.291588
  H      -5.364078      0.858382     -3.096379
  H      -3.282098     -0.026501     -2.105064
  H      -7.885110     -2.616766      2.692142
  H      -6.471087     -1.598702      2.311764
  H      -7.656033     -1.074282      3.534885
  H      -5.613437     -1.889510      4.644593
  H      -7.923906     -3.881354      4.962292
  H      -7.848701     -2.289743      5.706638
  H      -5.979509     -2.904319      7.123484
  H      -5.592191     -4.294639      6.118972
  H      -7.661692     -6.071752      5.909766
  H      -8.984011     -7.549376      7.367158
  H      -8.886603     -9.050420      9.036461
  H     -10.228076    -10.552406     10.472790
  H     -11.636173     -9.609931     12.304070
  H     -11.676532     -7.144452     12.676966
  H     -10.361411     -5.642040     11.220435
  H      -8.277629     -4.904069     10.690999
  H      -6.985280     -3.402665      9.213926
  H      -0.358482     -4.642793      6.144284
  H      -0.535050     -4.610841      7.918382
  H      -0.802455     -6.123741      7.027332
  H      -2.452279     -3.546292      6.783391
  H      -3.337868     -4.200793      8.727718
  H      -4.338003     -5.177321      7.670565
  H      -1.925789     -6.149785      9.304485
  H      -2.853306     -7.190959      8.219069
  H      -3.180760     -4.970772     11.227590
  H      -4.928560     -5.245171     12.947640
  H      -7.197261     -9.120827     12.739912
  H      -8.970011     -9.344020     14.449434
  H      -9.818790     -7.329978     15.650616
  H      -8.892108     -5.082676     15.088953
  H      -7.137522     -4.857750     13.357706
  H      -6.723212     -8.391686     10.618485
  H      -4.961221     -8.126501      8.908929
  N      -3.091488     -2.202036      4.734127
  N      -2.038961     -1.569587      5.296575
  H      -1.102972     -1.939577      5.076945
  H      -2.076224     -0.550216      5.247138
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658509-JqTp/orca E -6512.793009769102
  N      -2.287978     -3.779904      2.421071
  C      -2.338650     -4.905284      1.490466
  C      -2.763060     -6.172279      2.218480
  N      -3.925010     -5.902099      3.090932
  C      -5.193252     -5.733368      2.350974
  C      -6.150279     -4.864191      3.156970
  N      -5.440642     -3.703976      3.696042
  Mo     -3.495630     -3.858841      4.031661
  N      -2.960109     -5.074199      5.523463
  C      -2.982102     -6.514353      5.284667
  C      -4.024603     -6.848776      4.221519
  H      -3.258563     -7.066428      6.199524
  H      -1.986921     -6.901381      4.984606
  H      -5.025833     -6.729795      4.659386
  H      -3.925450     -7.894290      3.872792
  H      -6.981684     -4.562626      2.495619
  H      -6.607635     -5.465073      3.968797
  H      -4.951474     -5.223894      1.408015
  H      -5.650447     -6.710928      2.105642
  H      -1.352582     -5.100951      1.030428
  H      -3.031050     -4.707039      0.645889
  H      -1.942558     -6.503131      2.870482
  H      -2.982892     -6.988220      1.504485
  C      -0.508338     -2.619682      1.083811
  C      -1.850091     -2.511221      1.817422
  C      -2.953562     -1.900299      0.932780
  C      -2.714864     -0.430546      0.551148
  C      -3.945497      0.182397     -0.061496
  C      -5.010594      0.601178      0.750457
  C      -6.185103      1.104047      0.197836
  C      -6.342517      1.212148     -1.195766
  C      -7.591994      1.741530     -1.784578
  C      -7.570608      2.510194     -2.962307
  C      -8.749734      3.006452     -3.517498
  C      -9.979707      2.746726     -2.907644
  C     -10.017296      1.985251     -1.736743
  C      -8.837875      1.488681     -1.182574
  C      -5.272675      0.799143     -2.007860
  C      -4.099424      0.293383     -1.449583
  C      -7.122534     -1.946324      3.123041
  C      -6.306222     -2.632907      4.223921
  C      -7.220663     -3.129379      5.360002
  C      -6.432823     -3.720072      6.537936
  C      -7.235867     -4.612137      7.445985
  C      -7.798837     -5.803212      6.960125
  C      -8.540029     -6.643939      7.784349
  C      -8.749007     -6.332681      9.139775
  C      -9.535180     -7.229949     10.013108
  C      -9.518530     -8.623581      9.822135
  C     -10.270637     -9.470374     10.636018
  C     -11.057020     -8.943259     11.662719
  C     -11.077309     -7.562265     11.870359
  C     -10.325833     -6.716976     11.056543
  C      -8.176473     -5.148202      9.631049
  C      -7.436200     -4.308317      8.799397
  C      -0.941517     -5.035586      6.988901
  C      -2.414782     -4.644639      6.818797
  C      -3.302723     -5.052836      8.028870
  C      -2.919266     -6.295798      8.854284
  C      -3.940347     -6.528284      9.937542
  C      -3.959641     -5.724789     11.087205
  C      -4.951444     -5.871864     12.052809
  C      -5.965303     -6.835418     11.909909
  C      -7.030407     -6.972881     12.926219
  C      -7.575987     -8.228887     13.243019
  C      -8.568909     -8.355396     14.212565
  C      -9.043397     -7.228544     14.887915
  C      -8.519104     -5.971603     14.577426
  C      -7.524835     -5.845812     13.607597
  C      -5.936012     -7.650888     10.767061
  C      -4.945450     -7.494238      9.799284
  H       0.236776     -3.122907      1.717457
  H      -0.124795     -1.618744      0.839669
  H      -0.594885     -3.178893      0.139883
  H      -1.709443     -1.817301      2.661035
  H      -3.897054     -1.967152      1.498392
  H      -3.089576     -2.497277      0.015029
  H      -1.868440     -0.347009     -0.147552
  H      -2.439362      0.126762      1.463031
  H      -4.912200      0.532814      1.837128
  H      -6.986585      1.442395      0.857323
  H      -6.613622      2.741667     -3.433561
  H      -8.706833      3.607917     -4.427521
  H     -10.902458      3.135196     -3.341745
  H     -10.973050      1.768561     -1.255764
  H      -8.882222      0.874109     -0.281490
  H      -5.371478      0.851444     -3.093840
  H      -3.287432     -0.031779     -2.105151
  H      -7.882011     -2.616421      2.692271
  H      -6.467325     -1.599202      2.311939
  H      -7.652030     -1.073999      3.534909
  H      -5.610540     -1.890012      4.645226
  H      -7.921446     -3.881619      4.961505
  H      -7.845733     -2.290410      5.706823
  H      -5.976240     -2.907007      7.123172
  H      -5.590961     -4.297557      6.118089
  H      -7.659442     -6.073939      5.909875
  H      -8.984454     -7.549442      7.366674
  H      -8.891533     -9.049219      9.036335
  H     -10.235721    -10.549206     10.471911
  H     -11.644327     -9.604762     12.301806
  H     -11.682330     -7.139086     12.673940
  H     -10.364615     -5.638560     11.218088
  H      -8.281147     -4.901289     10.689127
  H      -6.986505     -3.402031      9.212514
  H      -0.354305     -4.644848      6.144908
  H      -0.531621     -4.613030      7.918888
  H      -0.799830     -6.125590      7.027527
  H      -2.447613     -3.546896      6.782992
  H      -3.333554     -4.200538      8.727465
  H      -4.334815     -5.175560      7.669836
  H      -1.924674     -6.150957      9.305040
  H      -2.852169     -7.191236      8.218756
  H      -3.179359     -4.972105     11.227889
  H      -4.928421     -5.245577     12.946743
  H      -7.201989     -9.118665     12.733796
  H      -8.975757     -9.341794     14.442107
  H      -9.821909     -7.328377     15.646217
  H      -8.891663     -5.081591     15.088355
  H      -7.136474     -4.856544     13.357854
  H      -6.725738     -8.388067     10.614156
  H      -4.962410     -8.123828      8.905837
  N      -3.087913     -2.202461      4.734972
  N      -2.034445     -1.570547      5.296330
  H      -1.098799     -1.940040      5.074444
  H      -2.072025     -0.551115      5.248302
