126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.573041983260
  N      -2.767218     -3.905827      2.941557
  C      -2.594855     -5.074379      2.114594
  C      -3.300496     -6.244577      2.793252
  N      -4.607789     -5.814354      3.279955
  C      -5.567038     -5.714496      2.185318
  C      -6.641848     -4.675252      2.498383
  N      -6.018386     -3.501959      3.062241
  Mo     -4.360329     -3.893790      4.096498
  N      -3.972720     -4.951065      5.716301
  C      -4.285244     -6.355132      5.648531
  C      -5.080040     -6.652382      4.370963
  H      -4.903671     -6.677599      6.504689
  H      -3.368104     -6.973715      5.668177
  H      -6.124947     -6.391969      4.551659
  H      -5.022146     -7.723092      4.117530
  H      -7.175692     -4.449912      1.559477
  H      -7.389024     -5.114558      3.186947
  H      -5.021834     -5.364955      1.305971
  H      -6.019135     -6.691741      1.956083
  H      -1.532670     -5.344096      1.998404
  H      -2.996243     -4.916867      1.095264
  H      -2.706965     -6.524079      3.665110
  H      -3.387353     -7.111345      2.120629
  C      -0.698834     -2.908439      1.906750
  C      -2.120165     -2.715159      2.455745
  C      -3.028891     -2.018658      1.414161
  C      -2.745432     -0.523742      1.234756
  C      -3.790998      0.101230      0.358368
  C      -5.053991      0.389094      0.864626
  C      -6.037532      0.927723      0.059508
  C      -5.787475      1.202162     -1.283691
  C      -6.833635      1.778661     -2.142251
  C      -6.530884      2.788492     -3.053480
  C      -7.515400      3.330395     -3.859196
  C      -8.818797      2.869247     -3.772994
  C      -9.131470      1.864457     -2.872185
  C      -8.149047      1.325282     -2.062120
  C      -4.522709      0.915179     -1.791148
  C      -3.543580      0.369961     -0.981948
  C      -7.877631     -2.001579      2.312969
  C      -6.936533     -2.463355      3.438672
  C      -7.772029     -2.844750      4.693154
  C      -6.855373     -3.294599      5.827626
  C      -7.411360     -4.312057      6.766400
  C      -8.072904     -5.457574      6.329379
  C      -8.539989     -6.403031      7.219052
  C      -8.358875     -6.249207      8.593248
  C      -8.854840     -7.253381      9.542019
  C      -8.797175     -8.614057      9.240810
  C      -9.255556     -9.558418     10.140581
  C      -9.786132     -9.162889     11.357747
  C      -9.853761     -7.814342     11.667586
  C      -9.392493     -6.869874     10.770451
  C      -7.693388     -5.107555      9.036874
  C      -7.234136     -4.162855      8.141567
  C      -1.694635     -4.936983      6.675833
  C      -3.175097     -4.543393      6.840932
  C      -3.748205     -4.945520      8.227631
  C      -3.231565     -6.249959      8.851081
  C      -4.019349     -6.545779     10.094612
  C      -3.701708     -5.932017     11.301186
  C      -4.453123     -6.163493     12.436999
  C      -5.543502     -7.030252     12.403302
  C      -6.345589     -7.288767     13.608468
  C      -6.761047     -8.581598     13.919477
  C      -7.511972     -8.827155     15.053989
  C      -7.869363     -7.784294     15.892858
  C      -7.467383     -6.493697     15.590468
  C      -6.708851     -6.248142     14.460612
  C      -5.857515     -7.651331     11.197388
  C      -5.112432     -7.402931     10.061216
  H      -0.101269     -3.487933      2.607619
  H      -0.222880     -1.939946      1.773831
  H      -0.709951     -3.419194      0.946589
  H      -2.037319     -2.043773      3.322210
  H      -4.058565     -2.159714      1.766590
  H      -2.931030     -2.517920      0.447463
  H      -1.759023     -0.384845      0.789385
  H      -2.747865     -0.037213      2.214111
  H      -5.270249      0.184573      1.903885
  H      -7.006298      1.160002      0.478017
  H      -5.519188      3.163531     -3.115245
  H      -7.265806      4.117583     -4.556618
  H      -9.587266      3.291342     -4.404404
  H     -10.145869      1.497614     -2.802582
  H      -8.397285      0.530608     -1.373000
  H      -4.311885      1.102640     -2.834568
  H      -2.570364      0.149336     -1.398688
  H      -8.641003     -2.748497      2.106222
  H      -7.306260     -1.819840      1.404742
  H      -8.375510     -1.079430      2.604454
  H      -6.314497     -1.598826      3.716368
  H      -8.471596     -3.635647      4.421535
  H      -8.366996     -1.981047      4.998888
  H      -6.541254     -2.421525      6.408141
  H      -5.924407     -3.711254      5.338937
  H      -8.238352     -5.616128      5.272584
  H      -9.070777     -7.267246      6.844674
  H      -8.366520     -8.935221      8.303037
  H      -9.194373    -10.609239      9.893619
  H     -10.143085     -9.900719     12.061476
  H     -10.269073     -7.497675     12.613662
  H      -9.463457     -5.820301     11.016382
  H      -7.512267     -4.973390     10.093633
  H      -6.723114     -3.286610      8.517343
  H      -1.358470     -4.588306      5.699239
  H      -1.087093     -4.473961      7.450053
  H      -1.559774     -6.014105      6.725123
  H      -3.206785     -3.443678      6.811991
  H      -3.531812     -4.139127      8.932758
  H      -4.835430     -5.005958      8.131151
  H      -2.175174     -6.140558      9.102297
  H      -3.336202     -7.076258      8.148263
  H      -2.850245     -5.267247     11.350929
  H      -4.179510     -5.687191     13.368113
  H      -6.475914     -9.400058     13.274040
  H      -7.820387     -9.836986     15.285337
  H      -8.458911     -7.976326     16.777798
  H      -7.747431     -5.674853     16.238268
  H      -6.409170     -5.237174     14.223186
  H      -6.709059     -8.313477     11.147067
  H      -5.384200     -7.884663      9.132248
  N      -4.128118     -1.959276      4.957098
  H      -4.675472     -1.838174      5.808039
  H      -4.416918     -1.211031      4.328540
  H      -3.163063     -1.754757      5.212442
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.593807718214
  N      -2.780127     -3.878919      2.945859
  C      -2.595698     -5.062661      2.111402
  C      -3.293933     -6.240475      2.784230
  N      -4.622840     -5.813503      3.277840
  C      -5.598525     -5.709136      2.173980
  C      -6.680644     -4.677494      2.496261
  N      -6.060736     -3.488602      3.069015
  Mo     -4.384224     -3.868697      4.106544
  N      -3.990938     -4.941359      5.731913
  C      -4.300893     -6.361181      5.660486
  C      -5.097624     -6.661844      4.383952
  H      -4.917198     -6.694343      6.518760
  H      -3.379257     -6.982347      5.678901
  H      -6.149762     -6.405413      4.562194
  H      -5.036603     -7.738960      4.130387
  H      -7.220126     -4.456278      1.555307
  H      -7.429235     -5.126620      3.182700
  H      -5.053187     -5.355455      1.289485
  H      -6.045914     -6.691955      1.939544
  H      -1.529011     -5.330448      1.992796
  H      -2.995648     -4.912415      1.084715
  H      -2.698253     -6.525520      3.660409
  H      -3.372388     -7.110488      2.106015
  C      -0.690956     -2.868935      1.936247
  C      -2.126095     -2.670177      2.452480
  C      -3.010427     -1.972566      1.386644
  C      -2.729010     -0.474207      1.198125
  C      -3.761553      0.149924      0.296148
  C      -5.047418      0.428671      0.775086
  C      -6.024998      0.960479     -0.057449
  C      -5.749143      1.237737     -1.404502
  C      -6.787943      1.805940     -2.290726
  C      -6.472491      2.813285     -3.214599
  C      -7.451473      3.348302     -4.047500
  C      -8.764329      2.884100     -3.975976
  C      -9.090861      1.882266     -3.062857
  C      -8.113018      1.349462     -2.227174
  C      -4.462235      0.959083     -1.884960
  C      -3.488395      0.421618     -1.047898
  C      -7.923979     -1.985816      2.303705
  C      -6.995487     -2.441174      3.443054
  C      -7.837537     -2.815060      4.700482
  C      -6.938859     -3.250317      5.860099
  C      -7.503045     -4.257560      6.811862
  C      -8.156149     -5.419384      6.377283
  C      -8.614711     -6.372297      7.277418
  C      -8.438367     -6.208633      8.661682
  C      -8.906895     -7.227583      9.618995
  C      -8.821457     -8.595527      9.313815
  C      -9.241094     -9.558937     10.226739
  C      -9.760172     -9.176486     11.463772
  C      -9.856305     -7.820918     11.778044
  C      -9.434620     -6.858048     10.866757
  C      -7.791748     -5.044414      9.101743
  C      -7.337957     -4.093677      8.195725
  C      -1.690493     -4.923876      6.691031
  C      -3.173841     -4.535312      6.866366
  C      -3.738768     -4.956585      8.252483
  C      -3.217851     -6.274183      8.860568
  C      -3.989723     -6.601380     10.113463
  C      -3.663167     -6.001882     11.335260
  C      -4.408151     -6.256112     12.482287
  C      -5.502376     -7.132765     12.447614
  C      -6.299284     -7.410455     13.661908
  C      -6.728947     -8.713070     13.954564
  C      -7.479082     -8.975943     15.097273
  C      -7.820171     -7.940666     15.967026
  C      -7.404083     -6.640147     15.684632
  C      -6.648665     -6.378029     14.544655
  C      -5.823087     -7.741868     11.227157
  C      -5.083948     -7.471770     10.080421
  H      -0.098927     -3.443462      2.661287
  H      -0.206415     -1.894254      1.796853
  H      -0.679351     -3.397487      0.974296
  H      -2.056700     -1.984054      3.316095
  H      -4.052815     -2.107111      1.714784
  H      -2.896936     -2.483656      0.418253
  H      -1.726160     -0.328109      0.772639
  H      -2.751889      0.019719      2.182849
  H      -5.288642      0.219402      1.819224
  H      -7.013817      1.185166      0.343640
  H      -5.451728      3.193225     -3.264372
  H      -7.189557      4.135846     -4.754695
  H      -9.530358      3.301939     -4.629244
  H     -10.114191      1.510320     -3.004432
  H      -8.372329      0.554350     -1.527507
  H      -4.228909      1.147779     -2.933305
  H      -2.495730      0.205647     -1.446908
  H      -8.688353     -2.742445      2.085036
  H      -7.339797     -1.798114      1.393020
  H      -8.436466     -1.057783      2.588380
  H      -6.383305     -1.564960      3.720353
  H      -8.538396     -3.615973      4.430300
  H      -8.443939     -1.944905      4.990940
  H      -6.621467     -2.364492      6.434527
  H      -6.000847     -3.679318      5.385601
  H      -8.313874     -5.588314      5.310819
  H      -9.133003     -7.255842      6.903303
  H      -8.392265     -8.906244      8.360622
  H      -9.154754    -10.616574      9.975220
  H     -10.085600     -9.930439     12.180448
  H     -10.263189     -7.512310     12.741083
  H      -9.524797     -5.801415     11.118674
  H      -7.611480     -4.901327     10.167382
  H      -6.830002     -3.202727      8.569380
  H      -1.348469     -4.559473      5.713135
  H      -1.072052     -4.471710      7.478430
  H      -1.551273     -6.011010      6.724035
  H      -3.203458     -3.431908      6.857657
  H      -3.519012     -4.153137      8.971839
  H      -4.832070     -5.013393      8.163700
  H      -2.151195     -6.168397      9.102658
  H      -3.322979     -7.097084      8.141581
  H      -2.806987     -5.326507     11.387992
  H      -4.125822     -5.787810     13.426007
  H      -6.456323     -9.528144     13.284082
  H      -7.798260     -9.996224     15.312298
  H      -8.409185     -8.146360     16.860951
  H      -7.672784     -5.823995     16.356057
  H      -6.339195     -5.356432     14.321921
  H      -6.680191     -8.411906     11.172468
  H      -5.366621     -7.943435      9.137749
  N      -4.116137     -1.888349      4.967167
  H      -4.657721     -1.741989      5.831224
  H      -4.400866     -1.134948      4.330850
  H      -3.140179     -1.686021      5.212878
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.600046381232
  N      -2.780757     -3.857941      2.934711
  C      -2.598551     -5.040320      2.080925
  C      -3.289348     -6.230045      2.739031
  N      -4.628162     -5.814233      3.248172
  C      -5.619284     -5.693273      2.146593
  C      -6.706515     -4.676199      2.494106
  N      -6.090654     -3.481945      3.078869
  Mo     -4.390623     -3.856994      4.105404
  N      -4.002810     -4.961043      5.725819
  C      -4.303172     -6.389199      5.633711
  C      -5.100898     -6.678445      4.356545
  H      -4.913332     -6.742370      6.488142
  H      -3.377521     -7.006233      5.644721
  H      -6.156774     -6.426428      4.530497
  H      -5.037919     -7.753918      4.091441
  H      -7.256303     -4.450077      1.559357
  H      -7.449474     -5.139288      3.178278
  H      -5.075681     -5.328741      1.263357
  H      -6.059839     -6.676931      1.900059
  H      -1.532068     -5.305980      1.949665
  H      -3.002311     -4.881145      1.056098
  H      -2.695187     -6.534584      3.611932
  H      -3.368609     -7.090609      2.048221
  C      -0.680001     -2.845475      1.950285
  C      -2.121988     -2.640102      2.441684
  C      -2.991863     -1.942369      1.369271
  C      -2.711209     -0.443100      1.179820
  C      -3.736770      0.187769      0.272624
  C      -5.034700      0.453500      0.738846
  C      -6.010825      0.983036     -0.103071
  C      -5.723934      1.271743     -1.449868
  C      -6.759746      1.836615     -2.345289
  C      -6.437243      2.833133     -3.284480
  C      -7.414344      3.365609     -4.127704
  C      -8.734677      2.911540     -4.050572
  C      -9.069194      1.921045     -3.121941
  C      -8.092187      1.389769     -2.277804
  C      -4.425338      1.006563     -1.917439
  C      -3.452621      0.472429     -1.070463
  C      -7.956859     -1.981414      2.316711
  C      -7.038317     -2.435850      3.461809
  C      -7.882501     -2.816404      4.715086
  C      -6.999041     -3.239823      5.892183
  C      -7.556267     -4.255757      6.840887
  C      -8.195694     -5.424009      6.389528
  C      -8.629316     -6.404361      7.277700
  C      -8.440412     -6.265929      8.667904
  C      -8.871530     -7.318404      9.609320
  C      -8.794836     -8.679915      9.255676
  C      -9.171729     -9.678225     10.155546
  C      -9.639711     -9.339452     11.429785
  C      -9.730374     -7.991138     11.791723
  C      -9.351368     -6.993845     10.893128
  C      -7.809167     -5.094183      9.123915
  C      -7.380978     -4.114406      8.229605
  C      -1.701600     -4.982487      6.698543
  C      -3.177156     -4.569390      6.870498
  C      -3.762963     -4.982073      8.250485
  C      -3.294861     -6.321822      8.856679
  C      -4.055975     -6.624825     10.123979
  C      -3.679215     -6.041969     11.344025
  C      -4.409046     -6.270929     12.510373
  C      -5.542575     -7.103264     12.500258
  C      -6.318688     -7.353726     13.736695
  C      -6.824513     -8.634374     14.024033
  C      -7.551266     -8.872027     15.191892
  C      -7.789922     -7.833023     16.097241
  C      -7.298631     -6.553213     15.820931
  C      -6.569601     -6.316852     14.653561
  C      -5.917057     -7.693380     11.281042
  C      -5.189602     -7.451306     10.115316
  H      -0.093822     -3.412753      2.690310
  H      -0.187840     -1.872051      1.801898
  H      -0.652139     -3.388188      0.992752
  H      -2.062052     -1.949310      3.303763
  H      -4.041376     -2.071485      1.683035
  H      -2.875958     -2.458024      0.400118
  H      -1.702024     -0.288513      0.765839
  H      -2.740373      0.049442      2.168587
  H      -5.286943      0.236048      1.781797
  H      -7.007851      1.197169      0.290405
  H      -5.411734      3.206978     -3.337259
  H      -7.145367      4.144802     -4.845035
  H      -9.499141      3.327603     -4.710694
  H     -10.096856      1.554917     -3.059394
  H      -8.357076      0.602459     -1.567641
  H      -4.181956      1.202862     -2.964703
  H      -2.451874      0.265199     -1.460998
  H      -8.714232     -2.744495      2.080129
  H      -7.366695     -1.777495      1.409910
  H      -8.486276     -1.058874      2.601330
  H      -6.433832     -1.554143      3.744879
  H      -8.575374     -3.627022      4.440546
  H      -8.505764     -1.951712      4.996165
  H      -6.678193     -2.351498      6.465159
  H      -6.062612     -3.670821      5.430764
  H      -8.358735     -5.575012      5.318498
  H      -9.136763     -7.291768      6.890941
  H      -8.403081     -8.956981      8.274013
  H      -9.089365    -10.728574      9.864950
  H      -9.930253    -10.119924     12.136543
  H     -10.101486     -7.714865     12.781081
  H      -9.436852     -5.944058     11.183288
  H      -7.618517     -4.968509     10.192606
  H      -6.875843     -3.223149      8.614132
  H      -1.338231     -4.614745      5.726748
  H      -1.074728     -4.555159      7.498056
  H      -1.580128     -6.075401      6.719396
  H      -3.186595     -3.465147      6.871362
  H      -3.518480     -4.188887      8.977355
  H      -4.860953     -4.994241      8.162157
  H      -2.218505     -6.264305      9.083438
  H      -3.437174     -7.142147      8.137068
  H      -2.791165     -5.403294     11.380527
  H      -4.082875     -5.819999     13.451281
  H      -6.629756     -9.453607     13.328021
  H      -7.928672     -9.876198     15.400334
  H      -8.358337     -8.018904     17.011483
  H      -7.488473     -5.732720     16.517324
  H      -6.201796     -5.310883     14.436427
  H      -6.806509     -8.325584     11.241883
  H      -5.515093     -7.907210      9.175455
  N      -4.085911     -1.837796      4.987044
  H      -4.614391     -1.674900      5.857758
  H      -4.365906     -1.078850      4.353540
  H      -3.104753     -1.641431      5.220912
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.602600397523
  N      -2.787932     -3.804685      2.965810
  C      -2.601319     -4.995947      2.118859
  C      -3.287682     -6.185418      2.778368
  N      -4.635419     -5.777833      3.281763
  C      -5.629208     -5.666558      2.176762
  C      -6.727185     -4.663706      2.520870
  N      -6.125434     -3.455029      3.096172
  Mo     -4.411650     -3.796360      4.130652
  N      -4.040217     -4.901681      5.766128
  C      -4.316971     -6.337229      5.671965
  C      -5.107279     -6.638418      4.397201
  H      -4.925056     -6.701506      6.523935
  H      -3.383277     -6.940994      5.689255
  H      -6.167131     -6.392979      4.557012
  H      -5.035207     -7.714071      4.137021
  H      -7.279190     -4.451837      1.584170
  H      -7.467063     -5.129372      3.205806
  H      -5.082449     -5.304855      1.294201
  H      -6.056024     -6.656979      1.933569
  H      -1.534171     -5.258532      1.989074
  H      -3.001758     -4.845395      1.091969
  H      -2.702873     -6.491584      3.657293
  H      -3.361657     -7.048094      2.090389
  C      -0.674258     -2.802748      2.004392
  C      -2.126313     -2.590430      2.456002
  C      -2.977400     -1.921552      1.356699
  C      -2.700765     -0.425834      1.138710
  C      -3.713645      0.187048      0.206499
  C      -5.023874      0.446460      0.644647
  C      -5.990828      0.952773     -0.222615
  C      -5.684007      1.224221     -1.570050
  C      -6.709434      1.763000     -2.492359
  C      -6.375638      2.727962     -3.461712
  C      -7.343478      3.236127     -4.331343
  C      -8.667387      2.790223     -4.250922
  C      -9.013798      1.831424     -3.292423
  C      -8.045485      1.323768     -2.423002
  C      -4.372986      0.966384     -2.009087
  C      -3.409413      0.456144     -1.136311
  C      -7.981487     -1.980727      2.274990
  C      -7.086027     -2.404076      3.447221
  C      -7.948242     -2.755231      4.691817
  C      -7.094740     -3.126905      5.907163
  C      -7.667135     -4.102744      6.887612
  C      -8.277801     -5.301075      6.472149
  C      -8.710678     -6.252082      7.392666
  C      -8.557667     -6.049764      8.781497
  C      -8.974523     -7.073223      9.758470
  C      -8.854648     -8.446186      9.461187
  C      -9.198572     -9.418987     10.402353
  C      -9.674763     -9.043841     11.664708
  C      -9.807877     -7.684114     11.971458
  C      -9.464792     -6.712780     11.030322
  C      -7.962080     -4.844770      9.199110
  C      -7.528169     -3.897656      8.272599
  C      -1.736122     -4.866829      6.738347
  C      -3.220401     -4.502470      6.917778
  C      -3.791123     -4.965562      8.285511
  C      -3.256087     -6.295384      8.857628
  C      -3.991854     -6.692522     10.112093
  C      -3.664341     -6.122216     11.353691
  C      -4.380079     -6.442327     12.508320
  C      -5.446635     -7.360522     12.465971
  C      -6.214872     -7.702623     13.684384
  C      -6.660589     -9.018377     13.911296
  C      -7.393959     -9.340667     15.055156
  C      -7.699166     -8.353471     15.999230
  C      -7.266239     -7.040043     15.785090
  C      -6.532437     -6.718926     14.640303
  C      -5.764361     -7.943952     11.226941
  C      -5.055953     -7.606740     10.073364
  H      -0.099587     -3.343900      2.772840
  H      -0.179598     -1.833545      1.833138
  H      -0.620176     -3.375586      1.065030
  H      -2.087578     -1.880188      3.303124
  H      -4.033873     -2.044508      1.650878
  H      -2.849496     -2.459369      0.400394
  H      -1.685094     -0.269045      0.740567
  H      -2.744938      0.085176      2.118524
  H      -5.292960      0.243887      1.686557
  H      -6.996417      1.162648      0.150961
  H      -5.348577      3.097340     -3.516594
  H      -7.064585      3.991044     -5.070532
  H      -9.424456      3.187394     -4.930894
  H     -10.043011      1.470162     -3.226997
  H      -8.319139      0.559822     -1.690926
  H      -4.112608      1.148055     -3.054955
  H      -2.399797      0.252571     -1.505703
  H      -8.728477     -2.753565      2.034227
  H      -7.376250     -1.787830      1.375478
  H      -8.527791     -1.057787      2.527231
  H      -6.488452     -1.513587      3.719600
  H      -8.629044     -3.581232      4.430191
  H      -8.589530     -1.889416      4.928015
  H      -6.778921     -2.216121      6.445908
  H      -6.152079     -3.581103      5.488173
  H      -8.412071     -5.499443      5.404861
  H      -9.191605     -7.165658      7.033883
  H      -8.446346     -8.749170      8.493604
  H      -9.078696    -10.476866     10.155400
  H      -9.934411     -9.803595     12.405271
  H     -10.178555     -7.378740     12.952625
  H      -9.578612     -5.655257     11.279562
  H      -7.796419     -4.669797     10.264908
  H      -7.044587     -2.982432      8.627744
  H      -1.375405     -4.465505      5.778646
  H      -1.120683     -4.446137      7.551024
  H      -1.579782     -5.956261      6.731761
  H      -3.265369     -3.399610      6.939698
  H      -3.584310     -4.179514      9.032883
  H      -4.888321     -5.022156      8.196938
  H      -2.182921     -6.187347      9.085020
  H      -3.345865     -7.101253      8.113234
  H      -2.828140     -5.418530     11.415740
  H      -4.093678     -5.996238     13.464418
  H      -6.417770     -9.796471     13.183953
  H      -7.724290    -10.370226     15.213994
  H      -8.272423     -8.605419     16.894424
  H      -7.508628     -6.259029     16.509998
  H      -6.216550     -5.686774     14.468957
  H      -6.599799     -8.643328     11.161086
  H      -5.342759     -8.056573      9.118074
  N      -4.091355     -1.724760      4.997073
  H      -4.614176     -1.535380      5.863944
  H      -4.366532     -0.977031      4.348984
  H      -3.109117     -1.527094      5.223157
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.604969344460
  N      -2.790543     -3.758099      3.001221
  C      -2.597812     -4.958321      2.165340
  C      -3.279312     -6.145144      2.830955
  N      -4.635568     -5.744426      3.323408
  C      -5.627502     -5.646019      2.213419
  C      -6.734988     -4.654535      2.548566
  N      -6.146135     -3.432283      3.109476
  Mo     -4.426748     -3.743092      4.156431
  N      -4.070318     -4.839414      5.809312
  C      -4.327106     -6.279849      5.718153
  C      -5.109548     -6.594890      4.446648
  H      -4.934315     -6.650099      6.568250
  H      -3.386952     -6.872492      5.743866
  H      -6.172282     -6.352704      4.592594
  H      -5.031157     -7.671937      4.195764
  H      -7.287530     -4.459421      1.608622
  H      -7.472864     -5.119119      3.235717
  H      -5.076360     -5.289771      1.331274
  H      -6.042288     -6.642757      1.975837
  H      -1.529612     -5.217339      2.039055
  H      -2.994738     -4.819921      1.135811
  H      -2.703333     -6.446526      3.717567
  H      -3.345519     -7.013218      2.149710
  C      -0.670132     -2.760295      2.056665
  C      -2.130262     -2.546806      2.475905
  C      -2.968268     -1.906266      1.354755
  C      -2.697648     -0.414089      1.108847
  C      -3.702467      0.179009      0.156193
  C      -5.021894      0.432462      0.572894
  C      -5.983363      0.914463     -0.314843
  C      -5.663081      1.166740     -1.664031
  C      -6.682103      1.678672     -2.608006
  C      -6.341389      2.612890     -3.605941
  C      -7.303582      3.095910     -4.496877
  C      -8.629998      2.656319     -4.409471
  C      -8.983807      1.728341     -3.422577
  C      -8.020639      1.245089     -2.532818
  C      -4.342848      0.915608     -2.081336
  C      -3.384688      0.430453     -1.187670
  C      -7.992967     -1.985879      2.232911
  C      -7.116619     -2.377332      3.428304
  C      -7.992372     -2.702029      4.666646
  C      -7.160952     -3.026397      5.910109
  C      -7.740684     -3.962188      6.924605
  C      -8.324711     -5.191646      6.559853
  C      -8.752094     -6.104774      7.522374
  C      -8.629155     -5.827055      8.903499
  C      -9.027723     -6.807776      9.929689
  C      -8.858490     -8.191630      9.712350
  C      -9.165364     -9.120692     10.709785
  C      -9.652661     -8.691007     11.951454
  C      -9.834661     -7.320541     12.179598
  C      -9.530384     -6.393506     11.181588
  C      -8.067502     -4.588425      9.266387
  C      -7.631577     -3.683995      8.299538
  C      -1.762865     -4.754406      6.776457
  C      -3.254323     -4.437341      6.965342
  C      -3.813006     -4.955188      8.315936
  C      -3.220881     -6.275141      8.853646
  C      -3.944082     -6.760218     10.082821
  C      -3.678268     -6.213280     11.350562
  C      -4.392187     -6.622353     12.479126
  C      -5.391010     -7.612550     12.384253
  C      -6.163315     -8.044814     13.570395
  C      -6.553028     -9.389044     13.728153
  C      -7.302100     -9.795406     14.835087
  C      -7.678904     -8.866222     15.812861
  C      -7.300751     -7.525708     15.669006
  C      -6.553022     -7.120369     14.559733
  C      -5.639013     -8.177396     11.120278
  C      -4.937767     -7.747959      9.993736
  H      -0.103413     -3.276138      2.848392
  H      -0.176260     -1.793879      1.864892
  H      -0.593691     -3.358900      1.134522
  H      -2.110289     -1.819429      3.308811
  H      -4.029481     -2.026124      1.634614
  H      -2.830449     -2.464323      0.410851
  H      -1.677841     -0.254688      0.721487
  H      -2.753623      0.114714      2.079394
  H      -5.302412      0.245818      1.614892
  H      -6.995325      1.120515      0.043430
  H      -5.313383      2.978921     -3.666020
  H      -7.018502      3.827322     -5.257044
  H      -9.382516      3.033992     -5.105397
  H     -10.013929      1.370773     -3.351422
  H      -8.299585      0.503974     -1.779535
  H      -4.070903      1.081604     -3.126908
  H      -2.368574      0.230124     -1.540922
  H      -8.730052     -2.768938      1.992327
  H      -7.375427     -1.804690      1.339124
  H      -8.553706     -1.063100      2.454647
  H      -6.525940     -1.478044      3.688388
  H      -8.663310     -3.541210      4.419361
  H      -8.647503     -1.836366      4.864855
  H      -6.849581     -2.095538      6.415620
  H      -6.213222     -3.497786      5.526850
  H      -8.436563     -5.445284      5.501726
  H      -9.207985     -7.045717      7.203820
  H      -8.432890     -8.534013      8.765472
  H      -9.003436    -10.185551     10.524633
  H      -9.879368     -9.415394     12.736939
  H     -10.207779     -6.971594     13.145359
  H      -9.676649     -5.327865     11.372148
  H      -7.922284     -4.355521     10.323940
  H      -7.168766     -2.743463      8.614193
  H      -1.408268     -4.317091      5.830034
  H      -1.157302     -4.343385      7.602076
  H      -1.574137     -5.838715      6.739097
  H      -3.330878     -3.337298      7.012976
  H      -3.644603     -4.181808      9.086880
  H      -4.907017     -5.054109      8.219494
  H      -2.155198     -6.123325      9.093986
  H      -3.257117     -7.059700      8.082140
  H      -2.894698     -5.455676     11.453644
  H      -4.156095     -6.190191     13.455213
  H      -6.258002    -10.121402     12.973204
  H      -7.588482    -10.845038     14.938337
  H      -8.264057     -9.183802     16.678999
  H      -7.599640     -6.789038     16.418810
  H      -6.285096     -6.067502     14.440404
  H      -6.419142     -8.933159     11.011725
  H      -5.175081     -8.183265      9.018359
  N      -4.097723     -1.629719      4.999512
  H      -4.618577     -1.416274      5.860403
  H      -4.367528     -0.894132      4.336163
  H      -3.115470     -1.429591      5.221228
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.605586556494
  N      -2.781780     -3.757130      2.996143
  C      -2.593116     -4.956375      2.160113
  C      -3.266827     -6.143958      2.831583
  N      -4.620795     -5.747759      3.330209
  C      -5.618218     -5.653040      2.226207
  C      -6.726686     -4.665480      2.566984
  N      -6.138124     -3.440771      3.119564
  Mo     -4.412875     -3.745011      4.157846
  N      -4.052330     -4.834358      5.813729
  C      -4.298284     -6.275587      5.723853
  C      -5.086454     -6.595365      4.457652
  H      -4.897883     -6.650115      6.577295
  H      -3.353774     -6.861245      5.744397
  H      -6.148854     -6.354924      4.608019
  H      -5.007181     -7.672759      4.208864
  H      -7.286698     -4.474698      1.630647
  H      -7.457882     -5.130799      3.260678
  H      -5.072749     -5.295849      1.341117
  H      -6.030739     -6.651425      1.991465
  H      -1.525318     -5.213086      2.026261
  H      -2.997745     -4.819452      1.133514
  H      -2.685619     -6.443036      3.715343
  H      -3.334553     -7.013018      2.151741
  C      -0.666306     -2.755040      2.046857
  C      -2.126358     -2.545487      2.467641
  C      -2.968054     -1.909065      1.347241
  C      -2.697088     -0.418078      1.095314
  C      -3.706460      0.173877      0.147184
  C      -5.022777      0.429836      0.570839
  C      -5.988910      0.909457     -0.312446
  C      -5.676728      1.156827     -1.664113
  C      -6.700993      1.665630     -2.603593
  C      -6.364123      2.588332     -3.613039
  C      -7.331207      3.068221     -4.499726
  C      -8.658886      2.637165     -4.396469
  C      -9.008961      1.720750     -3.398039
  C      -8.040923      1.240490     -2.512607
  C      -4.359319      0.903881     -2.088174
  C      -3.396449      0.421200     -1.198889
  C      -7.986592     -1.996424      2.243184
  C      -7.107297     -2.385114      3.437300
  C      -7.979803     -2.708004      4.677634
  C      -7.144255     -3.024589      5.919872
  C      -7.719537     -3.954976      6.942090
  C      -8.310468     -5.183649      6.586838
  C      -8.738441     -6.089103      7.556064
  C      -8.605307     -5.806116      8.934806
  C      -9.009071     -6.776585      9.968903
  C      -8.878878     -8.164336      9.751049
  C      -9.193751     -9.083884     10.754249
  C      -9.647369     -8.640851     12.003409
  C      -9.789510     -7.266390     12.232827
  C      -9.480217     -6.348828     11.228131
  C      -8.031956     -4.570367      9.288073
  C      -7.599199     -3.671938      8.314646
  C      -1.746170     -4.725781      6.781154
  C      -3.240721     -4.424122      6.969224
  C      -3.798656     -4.946914      8.318369
  C      -3.196794     -6.259691      8.860792
  C      -3.932351     -6.755657     10.077701
  C      -3.699158     -6.204813     11.349806
  C      -4.428574     -6.624229     12.464200
  C      -5.410574     -7.628750     12.350355
  C      -6.201402     -8.071662     13.519794
  C      -6.582636     -9.419395     13.665009
  C      -7.353253     -9.835462     14.752810
  C      -7.761009     -8.912691     15.723545
  C      -7.390660     -7.569043     15.592675
  C      -6.620981     -7.154050     14.502690
  C      -5.625447     -8.196987     11.082364
  C      -4.909022     -7.757725      9.969930
  H      -0.096243     -3.264349      2.840026
  H      -0.176650     -1.788019      1.848843
  H      -0.588937     -3.357998      1.127932
  H      -2.107666     -1.817045      3.299464
  H      -4.028261     -2.027234      1.631129
  H      -2.834712     -2.470315      0.404844
  H      -1.679421     -0.260874      0.702017
  H      -2.746353      0.113414      2.064536
  H      -5.296824      0.248032      1.615137
  H      -6.998170      1.117738      0.051411
  H      -5.334996      2.948250     -3.685499
  H      -7.048841      3.790799     -5.269011
  H      -9.415307      3.012500     -5.089100
  H     -10.040153      1.369618     -3.314489
  H      -8.317276      0.507849     -1.750452
  H      -4.093413      1.065954     -3.135683
  H      -2.382807      0.219015     -1.557489
  H      -8.722561     -2.780787      2.004603
  H      -7.371371     -1.815194      1.348168
  H      -8.548853     -1.074804      2.464717
  H      -6.515142     -1.485908      3.694036
  H      -8.647722     -3.550701      4.434676
  H      -8.638438     -1.844727      4.873911
  H      -6.831333     -2.090922      6.418564
  H      -6.197649     -3.496893      5.537538
  H      -8.430889     -5.440961      5.530734
  H      -9.203516     -7.027712      7.244674
  H      -8.478655     -8.518695      8.797871
  H      -9.062781    -10.152597     10.567779
  H      -9.877811     -9.358154     12.793880
  H     -10.135434     -6.906858     13.204710
  H      -9.597293     -5.279854     11.419252
  H      -7.879552     -4.333012     10.343401
  H      -7.130222     -2.732293      8.622010
  H      -1.394333     -4.280919      5.837501
  H      -1.145876     -4.312812      7.609323
  H      -1.546348     -5.807674      6.739142
  H      -3.328980     -3.324910      7.016122
  H      -3.642790     -4.171485      9.089505
  H      -4.890937     -5.057254      8.216601
  H      -2.136291     -6.095941      9.115031
  H      -3.212960     -7.042996      8.087641
  H      -2.929513     -5.435549     11.467654
  H      -4.217891     -6.188566     13.444261
  H      -6.264186    -10.146875     12.915152
  H      -7.632766    -10.887644     14.846375
  H      -8.363485     -9.237753     16.574633
  H      -7.713341     -6.837281     16.337112
  H      -6.360643     -6.098563     14.392101
  H      -6.393696     -8.961996     10.958492
  H      -5.121568     -8.195641      8.990202
  N      -4.083593     -1.625746      4.994176
  H      -4.600615     -1.409704      5.856345
  H      -4.357222     -0.893695      4.328679
  H      -3.100516     -1.424043      5.210007
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.606323477885
  N      -2.773565     -3.756715      2.988180
  C      -2.590395     -4.953695      2.150228
  C      -3.254916     -6.143097      2.826951
  N      -4.606060     -5.753021      3.333634
  C      -5.610262     -5.661443      2.237020
  C      -6.719802     -4.678898      2.586023
  N      -6.131225     -3.451682      3.129119
  Mo     -4.399280     -3.749273      4.156713
  N      -4.038260     -4.830101      5.816987
  C      -4.266538     -6.272811      5.725923
  C      -5.061500     -6.598013      4.465825
  H      -4.854905     -6.656194      6.582987
  H      -3.314953     -6.847052      5.738240
  H      -6.123529     -6.359905      4.621944
  H      -4.981086     -7.675792      4.219006
  H      -7.289724     -4.492864      1.654736
  H      -7.442186     -5.145826      3.287856
  H      -5.071916     -5.301769      1.348796
  H      -6.019934     -6.661597      2.004268
  H      -1.523247     -5.207888      2.006411
  H      -3.004561     -4.816971      1.127514
  H      -2.667348     -6.440996      3.706664
  H      -3.324503     -7.012369      2.147397
  C      -0.661555     -2.749634      2.038558
  C      -2.122361     -2.544538      2.458202
  C      -2.965731     -1.911770      1.337283
  C      -2.691294     -0.422793      1.078156
  C      -3.704419      0.169605      0.134769
  C      -5.016704      0.431195      0.565892
  C      -5.987016      0.909456     -0.312729
  C      -5.683508      1.149819     -1.667280
  C      -6.712884      1.655813     -2.602192
  C      -6.378758      2.561520     -3.627373
  C      -7.350599      3.038363     -4.509720
  C      -8.680622      2.621510     -4.386420
  C      -9.028122      1.722182     -3.372310
  C      -8.055370      1.244802     -2.491299
  C      -4.369661      0.892233     -2.098482
  C      -3.402538      0.411059     -1.213780
  C      -7.977410     -2.005155      2.250881
  C      -7.097791     -2.393951      3.444753
  C      -7.969400     -2.715769      4.685066
  C      -7.131589     -3.023608      5.927364
  C      -7.704602     -3.948500      6.956213
  C      -8.300567     -5.176434      6.608372
  C      -8.734992     -6.073102      7.582346
  C      -8.599902     -5.784221      8.959089
  C      -9.023285     -6.740764      9.998863
  C      -8.944430     -8.132339      9.782239
  C      -9.289590     -9.038554     10.786867
  C      -9.720873     -8.578914     12.037161
  C      -9.810026     -7.200741     12.266478
  C      -9.472445     -6.296072     11.259835
  C      -8.013608     -4.552542      9.304924
  C      -7.577860     -3.661029      8.326789
  C      -1.736243     -4.686672      6.788124
  C      -3.235273     -4.407720      6.973514
  C      -3.790997     -4.935931      8.321818
  C      -3.172786     -6.236913      8.871714
  C      -3.916459     -6.744788     10.078310
  C      -3.720257     -6.182893     11.351274
  C      -4.457518     -6.616539     12.454354
  C      -5.410527     -7.646560     12.328646
  C      -6.206441     -8.108478     13.486809
  C      -6.553986     -9.465226     13.628687
  C      -7.330909     -9.899893     14.703920
  C      -7.779735     -8.987040     15.665014
  C      -7.441459     -7.634963     15.538615
  C      -6.664282     -7.201646     14.461845
  C      -5.590699     -8.222839     11.059238
  C      -4.866274     -7.770384      9.957774
  H      -0.089245     -3.250801      2.834877
  H      -0.176454     -1.782104      1.833482
  H      -0.581208     -3.358247      1.123942
  H      -2.106853     -1.815506      3.289316
  H      -4.025374     -2.025918      1.624482
  H      -2.837542     -2.477252      0.396998
  H      -1.675666     -0.270368      0.678365
  H      -2.731954      0.112052      2.045706
  H      -5.283846      0.256186      1.612859
  H      -6.992739      1.122509      0.057330
  H      -5.347619      2.911275     -3.715612
  H      -7.069902      3.747822     -5.291439
  H      -9.440882      2.994617     -5.075716
  H     -10.061314      1.381825     -3.273000
  H      -8.330322      0.524588     -1.717237
  H      -4.110048      1.048493     -3.148196
  H      -2.392031      0.204703     -1.578143
  H      -8.712229     -2.789881      2.011203
  H      -7.362652     -1.822544      1.356197
  H      -8.541246     -1.084916      2.472845
  H      -6.502711     -1.496408      3.700135
  H      -8.632204     -3.563087      4.444735
  H      -8.633706     -1.856310      4.878257
  H      -6.817506     -2.086861      6.418946
  H      -6.185965     -3.497376      5.547965
  H      -8.424487     -5.437752      5.553831
  H      -9.209943     -7.008101      7.275874
  H      -8.563948     -8.502293      8.827344
  H      -9.199569    -10.111337     10.600382
  H      -9.972406     -9.286464     12.829403
  H     -10.136951     -6.828142     13.239814
  H      -9.553394     -5.223729     11.449777
  H      -7.859551     -4.310039     10.358569
  H      -7.103664     -2.722499      8.628840
  H      -1.387838     -4.230783      5.848794
  H      -1.144442     -4.270763      7.620596
  H      -1.519940     -5.764891      6.739491
  H      -3.340886     -3.309920      7.018618
  H      -3.652172     -4.156325      9.091496
  H      -4.880779     -5.063120      8.214831
  H      -2.118448     -6.055235      9.138494
  H      -3.165121     -7.020452      8.098968
  H      -2.972267     -5.394538     11.479349
  H      -4.273310     -6.173217     13.436021
  H      -6.203330    -10.185450     12.886522
  H      -7.583932    -10.958789     14.794769
  H      -8.388045     -9.326439     16.506032
  H      -7.795462     -6.910939     16.276063
  H      -6.430511     -6.139962     14.353729
  H      -6.339704     -9.004575     10.924750
  H      -5.050543     -8.216709      8.976291
  N      -4.069697     -1.622357      4.987224
  H      -4.583729     -1.402741      5.849888
  H      -4.345763     -0.894513      4.318357
  H      -3.085784     -1.420247      5.197887
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6455.965470716523
  N      -2.763500     -3.757952      2.975318
  C      -2.588093     -4.953820      2.136930
  C      -3.242470     -6.143704      2.822042
  N      -4.589047     -5.758026      3.339278
  C      -5.601977     -5.670912      2.252167
  C      -6.711219     -4.692354      2.610782
  N      -6.121136     -3.462460      3.141984
  Mo     -4.380477     -3.752930      4.154724
  N      -4.017998     -4.822748      5.820098
  C      -4.228295     -6.266800      5.729834
  C      -5.032043     -6.599067      4.477676
  H      -4.804008     -6.657933      6.591624
  H      -3.269618     -6.829249      5.733096
  H      -6.093207     -6.362908      4.641848
  H      -4.951131     -7.677574      4.234050
  H      -7.293219     -4.511802      1.685899
  H      -7.422993     -5.160067      3.322927
  H      -5.072933     -5.309714      1.359215
  H      -6.009834     -6.672882      2.023430
  H      -1.522112     -5.206170      1.981178
  H      -3.014114     -4.818608      1.118979
  H      -2.646255     -6.439227      3.696485
  H      -3.315897     -7.014128      2.144118
  C      -0.656810     -2.748319      2.018316
  C      -2.117036     -2.546433      2.441131
  C      -2.964881     -1.917891      1.321205
  C      -2.686828     -0.431411      1.052555
  C      -3.706047      0.160584      0.115908
  C      -5.012642      0.429586      0.557897
  C      -5.989112      0.906341     -0.313815
  C      -5.698007      1.137684     -1.672243
  C      -6.734756      1.640608     -2.600201
  C      -6.406401      2.529156     -3.641642
  C      -7.385124      3.002651     -4.517309
  C      -8.716593      2.599756     -4.371146
  C      -9.058505      1.717647     -3.340847
  C      -8.078963      1.243534     -2.466508
  C      -4.389363      0.873546     -2.114011
  C      -3.415987      0.393988     -1.236160
  C      -7.968497     -2.015836      2.265513
  C      -7.084940     -2.403139      3.457097
  C      -7.952143     -2.723677      4.700388
  C      -7.106594     -3.017166      5.940225
  C      -7.669532     -3.932418      6.983666
  C      -8.265210     -5.165415      6.655427
  C      -8.691670     -6.050456      7.643106
  C      -8.545814     -5.746362      9.014929
  C      -8.968270     -6.687312     10.069917
  C      -8.921236     -8.081792      9.864772
  C      -9.273703     -8.971700     10.880511
  C      -9.680609     -8.493472     12.131116
  C      -9.737191     -7.112744     12.350021
  C      -9.392449     -6.223843     11.332391
  C      -7.954525     -4.511872      9.340931
  C      -7.529264     -3.630803      8.349362
  C      -1.725536     -4.638117      6.806394
  C      -3.230460     -4.386287      6.981030
  C      -3.791054     -4.923159      8.324179
  C      -3.158494     -6.211151      8.885746
  C      -3.924913     -6.735075     10.070742
  C      -3.788206     -6.162810     11.346216
  C      -4.547300     -6.614978     12.426160
  C      -5.462986     -7.674290     12.274766
  C      -6.278532     -8.159654     13.408989
  C      -6.586184     -9.526219     13.543898
  C      -7.382099     -9.983712     14.594703
  C      -7.890981     -9.084363     15.537539
  C      -7.591231     -7.723033     15.419077
  C      -6.794120     -7.267061     14.367346
  C      -5.585283     -8.258625     11.002582
  C      -4.839400     -7.788391      9.923655
  H      -0.080510     -3.241457      2.816330
  H      -0.176337     -1.780729      1.804548
  H      -0.576689     -3.362895      1.108039
  H      -2.101907     -1.816095      3.270823
  H      -4.023102     -2.027236      1.614923
  H      -2.844432     -2.488555      0.383381
  H      -1.674413     -0.285195      0.643096
  H      -2.715991      0.107914      2.017753
  H      -5.269998      0.262720      1.608355
  H      -6.989918      1.125620      0.065020
  H      -5.373902      2.868913     -3.748002
  H      -7.108414      3.698824     -5.311997
  H      -9.482359      2.970378     -5.055334
  H     -10.093059      1.387994     -3.223506
  H      -8.350346      0.535850     -1.680091
  H      -4.138929      1.022377     -3.166758
  H      -2.409919      0.182142     -1.608865
  H      -8.702350     -2.801599      2.027678
  H      -7.356651     -1.832442      1.369360
  H      -8.533630     -1.097078      2.488758
  H      -6.486969     -1.506665      3.708782
  H      -8.608241     -3.577724      4.466481
  H      -8.623408     -1.869246      4.890824
  H      -6.791068     -2.074656      6.419205
  H      -6.162710     -3.492539      5.561560
  H      -8.396889     -5.439235      5.605201
  H      -9.170208     -6.987894      7.350935
  H      -8.562058     -8.468311      8.908710
  H      -9.209088    -10.047454     10.701805
  H      -9.936168     -9.188828     12.932284
  H     -10.043862     -6.725649     13.324073
  H      -9.452204     -5.148850     11.513791
  H      -7.791143     -4.256975     10.389933
  H      -7.053372     -2.688772      8.636778
  H      -1.377455     -4.169735      5.873458
  H      -1.148075     -4.217968      7.646402
  H      -1.489465     -5.711669      6.751876
  H      -3.356804     -3.290580      7.024470
  H      -3.677376     -4.140076      9.093906
  H      -4.876579     -5.070428      8.203190
  H      -2.114972     -6.008906      9.178368
  H      -3.115140     -6.992733      8.112497
  H      -3.069103     -5.351991     11.495330
  H      -4.407411     -6.163902     13.411314
  H      -6.188158    -10.236426     12.816412
  H      -7.603565    -11.049865     14.680436
  H      -8.515007     -9.441490     16.359210
  H      -7.991270     -7.009571     16.142865
  H      -6.591675     -6.198760     14.263938
  H      -6.306197     -9.062315     10.847158
  H      -4.976994     -8.243474      8.938768
  N      -4.048397     -1.618938      4.975844
  H      -4.558555     -1.394603      5.839269
  H      -4.327147     -0.896114      4.302890
  H      -3.063249     -1.417328      5.180210
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.606527636471
  N      -2.752561     -3.759702      2.962240
  C      -2.585583     -4.954295      2.123153
  C      -3.229388     -6.144735      2.816715
  N      -4.570928     -5.763405      3.345331
  C      -5.593069     -5.680390      2.268383
  C      -6.701576     -4.705771      2.637555
  N      -6.109731     -3.473439      3.156822
  Mo     -4.359935     -3.757286      4.153480
  N      -3.995415     -4.816342      5.823445
  C      -4.187805     -6.261471      5.733697
  C      -5.000938     -6.600562      4.489930
  H      -4.750214     -6.660325      6.600303
  H      -3.222293     -6.812081      5.727205
  H      -6.061035     -6.366192      4.662772
  H      -4.919787     -7.679761      4.249292
  H      -7.296124     -4.530429      1.719670
  H      -7.402185     -5.174341      3.360201
  H      -5.073841     -5.317539      1.370584
  H      -5.999332     -6.684053      2.043601
  H      -1.521038     -5.204866      1.954721
  H      -3.024055     -4.820373      1.110417
  H      -2.624070     -6.438121      3.685366
  H      -3.307138     -7.016163      2.140312
  C      -0.651860     -2.747312      1.996722
  C      -2.111241     -2.548768      2.423629
  C      -2.964279     -1.924423      1.305293
  C      -2.682894     -0.440498      1.026928
  C      -3.708771      0.151120      0.097750
  C      -5.009246      0.427533      0.551371
  C      -5.992432      0.902713     -0.312729
  C      -5.714753      1.124959     -1.675068
  C      -6.759506      1.624677     -2.595307
  C      -6.438128      2.495689     -3.653123
  C      -7.424334      2.965693     -4.521382
  C      -8.756663      2.576987     -4.351496
  C      -9.091795      1.712469     -3.304884
  C      -8.104863      1.241765     -2.437943
  C      -4.411717      0.854296     -2.128185
  C      -3.431524      0.376430     -1.257885
  C      -7.958681     -2.026178      2.283610
  C      -7.070560     -2.412515      3.472246
  C      -7.932715     -2.732259      4.718875
  C      -7.078808     -3.011921      5.955474
  C      -7.630902     -3.918013      7.013241
  C      -8.226105     -5.155781      6.704311
  C      -8.643773     -6.029736      7.705218
  C      -8.486432     -5.711345      9.071983
  C      -8.906867     -6.637339     10.141745
  C      -8.891562     -8.033860      9.947657
  C      -9.250039     -8.907918     10.974114
  C      -9.631373     -8.412521     12.225160
  C      -9.655506     -7.030199     12.434181
  C      -9.304908     -6.156505     11.405903
  C      -7.890376     -4.474337      9.378427
  C      -7.476478     -3.603118      8.373919
  C      -1.712919     -4.590867      6.824235
  C      -3.223132     -4.366267      6.988410
  C      -3.788809     -4.911984      8.326096
  C      -3.144047     -6.187011      8.900663
  C      -3.935175     -6.725151     10.062460
  C      -3.859943     -6.143115     11.337973
  C      -4.642737     -6.611936     12.392951
  C      -5.521087     -7.697968     12.216440
  C      -6.358391     -8.204489     13.324765
  C      -6.628878     -9.578834     13.455075
  C      -7.445863    -10.056700     14.479502
  C      -8.014152     -9.170411     15.399609
  C      -7.750238     -7.801758     15.286813
  C      -6.931173     -7.325541     14.262158
  C      -5.583451     -8.289966     10.943920
  C      -4.814202     -7.803819      9.889336
  H      -0.071074     -3.232393      2.795982
  H      -0.176263     -1.779691      1.774046
  H      -0.572421     -3.367758      1.090740
  H      -2.096045     -1.817221      3.251971
  H      -4.020838     -2.028966      1.606155
  H      -2.852155     -2.500216      0.369928
  H      -1.674082     -0.300516      0.607199
  H      -2.699937      0.103247      1.989655
  H      -5.256016      0.268855      1.605347
  H      -6.987956      1.128209      0.075457
  H      -5.404712      2.825268     -3.778305
  H      -7.152538      3.648280     -5.329157
  H      -9.528407      2.945012     -5.030007
  H     -10.127252      1.393706     -3.168830
  H      -8.371784      0.546890     -1.639037
  H      -4.171251      0.995629     -3.184013
  H      -2.430247      0.159082     -1.639532
  H      -8.691735     -2.812840      2.047697
  H      -7.350242     -1.841674      1.385734
  H      -8.524934     -1.108968      2.508827
  H      -6.469504     -1.517263      3.720215
  H      -8.582121     -3.592867      4.491374
  H      -8.610851     -1.883068      4.907395
  H      -6.761667     -2.064024      6.422081
  H      -6.136871     -3.488608      5.576807
  H      -8.366025     -5.441483      5.658519
  H      -9.125738     -6.969380      7.427092
  H      -8.554682     -8.435890      8.990434
  H      -9.210768     -9.985914     10.802778
  H      -9.889899     -9.096129     13.034913
  H      -9.940921     -6.629864     13.409137
  H      -9.343506     -5.079443     11.579310
  H      -7.717428     -4.207948     10.421858
  H      -6.999039     -2.657840      8.646972
  H      -1.365736     -4.109809      5.897788
  H      -1.149677     -4.166975      7.671615
  H      -1.457098     -5.659333      6.763695
  H      -3.370054     -3.273033      7.030261
  H      -3.700243     -4.125910      9.095527
  H      -4.869527     -5.078664      8.190469
  H      -2.112493     -5.965535      9.219995
  H      -3.064881     -6.966467      8.128407
  H      -3.169973     -5.311674     11.507654
  H      -4.548859     -6.153465     13.379859
  H      -6.184055    -10.279294     12.745776
  H      -7.637918    -11.128579     14.562060
  H      -8.655517     -9.543417     16.200329
  H      -8.195787     -7.098486     15.993488
  H      -6.757880     -6.252134     14.161456
  H      -6.276121     -9.113717     10.767923
  H      -4.903510     -8.267086      8.902925
  N      -4.024814     -1.616472      4.965549
  H      -4.530640     -1.387574      5.829998
  H      -4.306530     -0.898523      4.288856
  H      -3.038344     -1.415551      5.163165
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.607802396284
  N      -2.754543     -3.773778      2.948011
  C      -2.592605     -4.956631      2.096551
  C      -3.224088     -6.155117      2.785580
  N      -4.563740     -5.787497      3.320835
  C      -5.587806     -5.697631      2.249140
  C      -6.699128     -4.734096      2.631727
  N      -6.109987     -3.502703      3.147992
  Mo     -4.360324     -3.790372      4.138083
  N      -4.005991     -4.844476      5.809324
  C      -4.163396     -6.289989      5.703033
  C      -4.985102     -6.627242      4.465129
  H      -4.703575     -6.714774      6.571046
  H      -3.185555     -6.817823      5.675232
  H      -6.044365     -6.395963      4.645823
  H      -4.903272     -7.705472      4.220835
  H      -7.304201     -4.560063      1.720494
  H      -7.388997     -5.210472      3.359453
  H      -5.072822     -5.322179      1.354317
  H      -5.988567     -6.701199      2.014091
  H      -1.529134     -5.202180      1.914332
  H      -3.041700     -4.814822      1.089762
  H      -2.613305     -6.452965      3.648762
  H      -3.299838     -7.021729      2.102687
  C      -0.651560     -2.745594      2.009826
  C      -2.115227     -2.556893      2.425712
  C      -2.961911     -1.925414      1.307371
  C      -2.664555     -0.444846      1.027688
  C      -3.690787      0.160978      0.108593
  C      -4.982238      0.455767      0.575024
  C      -5.968109      0.941011     -0.279755
  C      -5.702808      1.154995     -1.645738
  C      -6.751821      1.662097     -2.556788
  C      -6.429660      2.503117     -3.638221
  C      -7.419901      2.979066     -4.498021
  C      -8.757615      2.627063     -4.296067
  C      -9.093814      1.792870     -3.225873
  C      -8.102872      1.315875     -2.367621
  C      -4.407802      0.867731     -2.111090
  C      -3.424685      0.380463     -1.249917
  C      -7.943166     -2.038772      2.270241
  C      -7.066644     -2.440811      3.462056
  C      -7.937266     -2.776779      4.694342
  C      -7.089188     -3.050965      5.933784
  C      -7.652559     -3.958015      6.984470
  C      -8.227796     -5.200259      6.659586
  C      -8.654948     -6.083014      7.646404
  C      -8.532305     -5.769705      9.016644
  C      -8.970633     -6.707229     10.068622
  C      -8.955856     -8.101208      9.856900
  C      -9.332970     -8.986972     10.865540
  C      -9.734002     -8.507409     12.115964
  C      -9.753549     -7.128646     12.344313
  C      -9.385167     -6.242468     11.333482
  C      -7.954871     -4.527552      9.340792
  C      -7.527368     -3.647818      8.349070
  C      -1.735324     -4.585765      6.815006
  C      -3.247006     -4.374722      6.974970
  C      -3.799078     -4.907858      8.322652
  C      -3.156250     -6.185338      8.894028
  C      -3.929433     -6.707435     10.075173
  C      -3.814048     -6.115911     11.343029
  C      -4.573953     -6.564412     12.422139
  C      -5.478244     -7.632282     12.276431
  C      -6.293570     -8.117300     13.409416
  C      -6.621401     -9.479604     13.529976
  C      -7.433667     -9.934091     14.568037
  C      -7.937473     -9.035792     15.513220
  C      -7.607186     -7.680873     15.416340
  C      -6.795318     -7.227918     14.376401
  C      -5.589498     -8.227662     11.009090
  C      -4.833085     -7.769955      9.932244
  H      -0.073461     -3.224386      2.814464
  H      -0.181161     -1.775666      1.787250
  H      -0.560818     -3.367812      1.106375
  H      -2.110480     -1.833142      3.260561
  H      -4.019533     -2.019048      1.608204
  H      -2.857199     -2.502764      0.372359
  H      -1.657831     -0.317301      0.599621
  H      -2.665223      0.098159      1.990870
  H      -5.218639      0.305917      1.632376
  H      -6.955579      1.181460      0.119063
  H      -5.391671      2.805774     -3.788773
  H      -7.146614      3.638050     -5.324398
  H      -9.532554      2.999925     -4.967925
  H     -10.133692      1.502208     -3.064577
  H      -8.372087      0.643057     -1.551156
  H      -4.176496      1.001780     -3.169621
  H      -2.430527      0.149446     -1.641358
  H      -8.671118     -2.823663      2.014332
  H      -7.326669     -1.838924      1.381515
  H      -8.515173     -1.127464      2.503524
  H      -6.462560     -1.552356      3.725581
  H      -8.569286     -3.646757      4.455077
  H      -8.631998     -1.940898      4.880976
  H      -6.776563     -2.101515      6.400038
  H      -6.141642     -3.526091      5.561750
  H      -8.340995     -5.483808      5.610211
  H      -9.120573     -7.025869      7.352891
  H      -8.607497     -8.493015      8.899906
  H      -9.293752    -10.062466     10.680746
  H     -10.002839     -9.200873     12.913409
  H     -10.040402     -6.742075     13.324452
  H      -9.421776     -5.168303     11.522294
  H      -7.802698     -4.264602     10.389648
  H      -7.063892     -2.699917      8.636019
  H      -1.388882     -4.098260      5.891880
  H      -1.178376     -4.160941      7.665828
  H      -1.469399     -5.651621      6.751022
  H      -3.408503     -3.283335      7.005317
  H      -3.695768     -4.116637      9.084804
  H      -4.882508     -5.067068      8.205222
  H      -2.116194     -5.974763      9.192834
  H      -3.100467     -6.968991      8.124063
  H      -3.105397     -5.295975     11.488735
  H      -4.443233     -6.102407     13.403014
  H      -6.230160    -10.189070     12.798680
  H      -7.674606    -10.996593     14.640170
  H      -8.576476     -9.389931     16.324094
  H      -8.000140     -6.968391     16.144394
  H      -6.578300     -6.162070     14.283680
  H      -6.310168     -9.031228     10.857375
  H      -4.957486     -8.237042      8.951922
  N      -4.029971     -1.648852      4.960223
  H      -4.541987     -1.419423      5.820157
  H      -4.304207     -0.932097      4.279949
  H      -3.044431     -1.452100      5.164098
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.608229923413
  N      -2.743493     -3.767401      2.940435
  C      -2.585918     -4.949004      2.086916
  C      -3.213190     -6.149514      2.777432
  N      -4.550695     -5.784798      3.318361
  C      -5.578673     -5.694734      2.250888
  C      -6.690031     -4.734095      2.641731
  N      -6.099957     -3.502111      3.155061
  Mo     -4.345480     -3.787516      4.136045
  N      -4.001593     -4.837773      5.810857
  C      -4.145902     -6.284168      5.701392
  C      -4.968163     -6.624275      4.464336
  H      -4.680286     -6.715689      6.569470
  H      -3.163423     -6.803322      5.669893
  H      -6.026994     -6.393433      4.647498
  H      -4.886365     -7.702841      4.220884
  H      -7.302707     -4.561067      1.735350
  H      -7.372794     -5.213560      3.374295
  H      -5.068644     -5.315197      1.355169
  H      -5.978147     -6.698703      2.014362
  H      -1.523333     -5.193810      1.897795
  H      -3.041082     -4.806004      1.083049
  H      -2.598112     -6.448682      3.636842
  H      -3.290902     -7.015058      2.092945
  C      -0.640926     -2.736432      2.002984
  C      -2.105612     -2.551005      2.416845
  C      -2.952815     -1.923639      1.296098
  C      -2.653884     -0.444963      1.008918
  C      -3.684649      0.158030      0.093362
  C      -4.972577      0.455584      0.566042
  C      -5.963110      0.936497     -0.284816
  C      -5.706560      1.143226     -1.653121
  C      -6.761504      1.644104     -2.560380
  C      -6.446395      2.471622     -3.653746
  C      -7.442111      2.940872     -4.509945
  C      -8.778628      2.595702     -4.292730
  C      -9.107984      1.775036     -3.210746
  C      -8.111670      1.304725     -2.356017
  C      -4.414557      0.853973     -2.124441
  C      -3.426692      0.370969     -1.267230
  C      -7.928568     -2.032124      2.274766
  C      -7.054553     -2.437901      3.467479
  C      -7.927251     -2.775026      4.698526
  C      -7.077848     -3.039333      5.939157
  C      -7.638233     -3.940459      6.996919
  C      -8.202599     -5.189669      6.681810
  C      -8.631920     -6.064101      7.674531
  C      -8.520536     -5.736847      9.041690
  C      -8.973197     -6.661557     10.099655
  C      -8.970689     -8.057383      9.902966
  C      -9.373036     -8.928161     10.914082
  C      -9.787667     -8.432072     12.152595
  C      -9.796853     -7.051639     12.365722
  C      -9.402096     -6.180207     11.352684
  C      -7.948334     -4.490012      9.356327
  C      -7.520224     -3.617604      8.358702
  C      -1.741977     -4.547770      6.831097
  C      -3.258017     -4.361454      6.983061
  C      -3.813302     -4.908470      8.324538
  C      -3.161640     -6.180096      8.896185
  C      -3.942246     -6.713530     10.067209
  C      -3.849875     -6.121010     11.335642
  C      -4.610281     -6.584195     12.407104
  C      -5.492808     -7.668161     12.253807
  C      -6.302487     -8.171368     13.382898
  C      -6.607534     -9.538996     13.498583
  C      -7.407212    -10.011433     14.537766
  C      -7.921036     -9.126378     15.489101
  C      -7.615019     -7.766103     15.395935
  C      -6.815427     -7.295241     14.355260
  C      -5.584004     -8.262539     10.984449
  C      -4.826853     -7.790178      9.914598
  H      -0.062461     -3.208456      2.810922
  H      -0.174037     -1.766490      1.774851
  H      -0.547205     -3.363370      1.103493
  H      -2.104488     -1.826234      3.250563
  H      -4.009947     -2.014420      1.598945
  H      -2.850974     -2.505204      0.363767
  H      -1.649555     -0.321385      0.574786
  H      -2.647849      0.101744      1.969664
  H      -5.202343      0.311617      1.625437
  H      -6.947513      1.179434      0.119373
  H      -5.409255      2.769836     -3.816805
  H      -7.173808      3.589402     -5.345944
  H      -9.558012      2.963420     -4.961987
  H     -10.147164      1.489588     -3.037249
  H      -8.376511      0.641474     -1.530653
  H      -4.189293      0.981950     -3.184778
  H      -2.435141      0.138086     -1.663606
  H      -8.655387     -2.816225      2.014630
  H      -7.310032     -1.829530      1.388386
  H      -8.501606     -1.122248      2.509593
  H      -6.447453     -1.552319      3.732951
  H      -8.551865     -3.650379      4.460190
  H      -8.629137     -1.944626      4.881985
  H      -6.766238     -2.085941      6.397560
  H      -6.131000     -3.515604      5.571424
  H      -8.308025     -5.484277      5.634801
  H      -9.092823     -7.010890      7.387006
  H      -8.613938     -8.463717      8.955583
  H      -9.343967    -10.005723     10.740316
  H     -10.077671     -9.114065     12.952203
  H     -10.100162     -6.651589     13.335022
  H      -9.435699     -5.103869     11.528674
  H      -7.805265     -4.214664     10.402926
  H      -7.064180     -2.664356      8.639086
  H      -1.397168     -4.045155      5.915785
  H      -1.197114     -4.124064      7.689957
  H      -1.459282     -5.608259      6.756898
  H      -3.438093     -3.273056      7.016610
  H      -3.726096     -4.119325      9.090142
  H      -4.893763     -5.080470      8.197863
  H      -2.126985     -5.960178      9.205732
  H      -3.089368     -6.959567      8.123609
  H      -3.156842     -5.289516     11.488749
  H      -4.494663     -6.121815     13.389419
  H      -6.204494    -10.239481     12.765252
  H      -7.629027    -11.078101     14.606859
  H      -8.550060     -9.494651     16.301239
  H      -8.016138     -7.063600     16.128968
  H      -6.615775     -6.225798     14.267577
  H      -6.288246     -9.079326     10.825854
  H      -4.932784     -8.258806      8.932909
  N      -4.014089     -1.641188      4.959610
  H      -4.528232     -1.408935      5.817425
  H      -4.284611     -0.926914      4.275277
  H      -3.028172     -1.448449      5.165125
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.608774038030
  N      -2.725497     -3.758260      2.925886
  C      -2.576786     -4.936696      2.066695
  C      -3.203875     -6.139778      2.755011
  N      -4.536683     -5.774571      3.304778
  C      -5.569842     -5.675736      2.243683
  C      -6.677590     -4.716086      2.651099
  N      -6.081135     -3.488685      3.168328
  Mo     -4.320322     -3.782521      4.131058
  N      -3.996805     -4.834847      5.806249
  C      -4.131510     -6.281467      5.688095
  C      -4.952944     -6.617852      4.448530
  H      -4.663011     -6.721126      6.553786
  H      -3.145627     -6.794311      5.651953
  H      -6.010346     -6.384690      4.635953
  H      -4.874603     -7.696040      4.202028
  H      -7.300348     -4.536465      1.752960
  H      -7.351573     -5.201919      3.387848
  H      -5.066348     -5.287071      1.348409
  H      -5.971907     -6.677241      2.000399
  H      -1.516190     -5.183812      1.868653
  H      -3.039009     -4.787468      1.066983
  H      -2.583162     -6.444949      3.608128
  H      -3.287145     -7.001193      2.065390
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  C      -6.479093      2.429380     -3.665975
  C      -7.484528      2.885971     -4.516575
  C      -8.817269      2.540775     -4.281193
  C      -9.132935      1.733037     -3.186334
  C      -8.127055      1.275601     -2.336942
  C      -4.427230      0.834958     -2.139833
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  C      -7.052197     -3.020987      5.956068
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  C      -8.161521     -5.174615      6.704721
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  C      -8.974270     -8.025814      9.928855
  C      -9.405607     -8.887774     10.934693
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  C      -9.839784     -7.002178     12.368000
  C      -9.413658     -6.139648     11.360952
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  C      -7.503092     -3.590081      8.377380
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  C      -3.181020     -6.178926      8.899207
  C      -3.968962     -6.722665     10.060886
  C      -3.899546     -6.125409     11.327512
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  C      -5.521394     -7.698778     12.236113
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  C      -6.611300     -9.584803     13.481110
  C      -7.393861    -10.069431     14.527099
  C      -7.909113     -9.193357     15.484873
  C      -7.625890     -7.829043     15.388135
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  C      -4.834022     -7.813687      9.902427
  H      -0.043199     -3.192283      2.797969
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  H      -3.992241     -2.006613      1.586419
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  H      -5.444946      2.728393     -3.844432
  H      -7.226509      3.524375     -5.363353
  H      -9.604442      2.898555     -4.946476
  H     -10.169452      1.447718     -2.998160
  H      -8.382635      0.621240     -1.501901
  H      -4.211955      0.954177     -3.203030
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  H      -8.469325     -1.089817      2.539219
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  H      -8.605037     -8.440959      8.990268
  H      -9.385585     -9.966155     10.765272
  H     -10.153377     -9.058231     12.958020
  H     -10.167849     -6.593571     13.325161
  H      -9.446202     -5.062236     11.530147
  H      -7.799318     -4.178253     10.421926
  H      -7.056082     -2.632455      8.656776
  H      -1.405981     -4.006937      5.949313
  H      -1.225433     -4.102169      7.724997
  H      -1.460672     -5.578980      6.772528
  H      -3.472296     -3.270046      7.025531
  H      -3.771806     -4.125464      9.091417
  H      -4.917269     -5.098258      8.184329
  H      -2.152899     -5.948390      9.221324
  H      -3.091592     -6.954937      8.125157
  H      -3.223116     -5.281423     11.484677
  H      -4.560523     -6.132186     13.374331
  H      -6.200882    -10.280098     12.747093
  H      -7.598525    -11.139235     14.598121
  H      -8.524091     -9.571237     16.303133
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  H      -6.659431     -6.273955     14.253734
  H      -6.278480     -9.127692     10.804872
  H      -4.921136     -8.286945      8.921166
  N      -3.983388     -1.639608      4.968335
  H      -4.502764     -1.407745      5.823119
  H      -4.244621     -0.924424      4.281511
  H      -2.996912     -1.458052      5.180519
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.609305268599
  N      -2.698956     -3.746150      2.902772
  C      -2.560576     -4.920621      2.035419
  C      -3.184419     -6.128030      2.721573
  N      -4.510667     -5.763899      3.286685
  C      -5.554591     -5.654621      2.236994
  C      -6.657939     -4.698293      2.669111
  N      -6.053172     -3.476789      3.192283
  Mo     -4.281137     -3.779128      4.124594
  N      -3.980004     -4.834859      5.798792
  C      -4.098418     -6.282367      5.668755
  C      -4.920326     -6.615204      4.427680
  H      -4.622875     -6.734495      6.532106
  H      -3.106964     -6.784085      5.623598
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  H      -4.843173     -7.692056      4.175931
  H      -7.295095     -4.509659      1.783216
  H      -7.318615     -5.194200      3.411350
  H      -5.062530     -5.252523      1.341326
  H      -5.959307     -6.653007      1.985540
  H      -1.502633     -5.168983      1.824605
  H      -3.033283     -4.764064      1.041792
  H      -2.553928     -6.439496      3.565488
  H      -3.274451     -6.984014      2.025657
  C      -0.597114     -2.708803      1.961282
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  C      -2.915278     -1.908090      1.257212
  C      -2.614664     -0.433289      0.950931
  C      -3.666273      0.157721      0.050961
  C      -4.940711      0.464598      0.550721
  C      -5.952520      0.927766     -0.283457
  C      -5.732408      1.106527     -1.661160
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  C      -6.532336      2.380133     -3.674595
  C      -7.552135      2.820018     -4.516521
  C      -8.879567      2.472840     -4.256576
  C      -9.175243      1.680285     -3.145440
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  C      -4.452305      0.811074     -2.158714
  C      -3.442724      0.345533     -1.318522
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  C      -6.990968     -2.402015      3.519890
  C      -7.867390     -2.746114      4.750035
  C      -7.010977     -3.002912      5.988909
  C      -7.570586     -3.900445      7.050015
  C      -8.108288     -5.159968      6.734513
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  C      -9.460866     -8.856508     10.941838
  C      -9.917441     -8.345668     12.158014
  C      -9.905281     -6.965114     12.362586
  C      -9.441508     -6.109042     11.366885
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  C      -3.990379     -6.736921     10.051003
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  H      -0.015839     -3.171790      2.771892
  H      -0.139016     -1.737275      1.725201
  H      -0.503233     -3.341017      1.066152
  H      -2.065958     -1.806925      3.213824
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  H      -2.822641     -2.498262      0.330148
  H      -1.620663     -0.321681      0.491756
  H      -2.585912      0.123562      1.904678
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  H      -6.925716      1.177470      0.142551
  H      -5.502594      2.681166     -3.873855
  H      -7.309255      3.446356     -5.376691
  H      -9.678011      2.817354     -4.915401
  H     -10.207636      1.393771     -2.937408
  H      -8.396705      0.596231     -1.457077
  H      -4.253033      0.916948     -3.226403
  H      -2.461598      0.106749     -1.736160
  H      -8.593050     -2.735565      2.058855
  H      -7.236951     -1.750429      1.453655
  H      -8.423989     -1.053689      2.588141
  H      -6.365490     -1.534517      3.799213
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  H      -8.582394     -1.928090      4.936012
  H      -6.698902     -2.045469      6.438592
  H      -6.069662     -3.484953      5.620192
  H      -8.185942     -5.465111      5.687976
  H      -8.995857     -6.982853      7.431718
  H      -8.607852     -8.423044      9.018141
  H      -9.451945     -9.935079     10.772570
  H     -10.261669     -9.016527     12.945543
  H     -10.258013     -6.550122     13.308134
  H      -9.467490     -5.031156     11.534411
  H      -7.800142     -4.152074     10.452862
  H      -7.042726     -2.607198      8.694175
  H      -1.404729     -3.971645      5.988666
  H      -1.248625     -4.083761      7.766512
  H      -1.456033     -5.552837      6.793488
  H      -3.499964     -3.270213      7.033461
  H      -3.811369     -4.135798      9.090697
  H      -4.935310     -5.117374      8.167174
  H      -2.174526     -5.944501      9.231504
  H      -3.093405     -6.955282      8.120715
  H      -3.277113     -5.280410     11.475357
  H      -4.617700     -6.141745     13.355778
  H      -6.221803    -10.309913     12.726192
  H      -7.610314    -11.175148     14.580056
  H      -8.534343     -9.612424     16.290564
  H      -8.053778     -7.171974     16.110335
  H      -6.697428     -6.305573     14.233336
  H      -6.274356     -9.168934     10.783571
  H      -4.911304     -8.316800      8.908127
  N      -3.939557     -1.642944      4.981428
  H      -4.466305     -1.413243      5.832146
  H      -4.189274     -0.926261      4.292433
  H      -2.952973     -1.475255      5.202792
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.609759707650
  N      -2.668071     -3.734519      2.873212
  C      -2.537564     -4.905080      1.997667
  C      -3.155459     -6.117848      2.681762
  N      -4.474806     -5.756835      3.264327
  C      -5.531390     -5.638365      2.227951
  C      -6.631440     -4.688729      2.686892
  N      -6.019999     -3.473901      3.218949
  Mo     -4.234692     -3.780435      4.114469
  N      -3.957566     -4.839696      5.787424
  C      -4.056100     -6.288321      5.644676
  C      -4.875119     -6.619584      4.400877
  H      -4.574074     -6.754127      6.504406
  H      -3.058161     -6.776298      5.591723
  H      -5.930866     -6.393691      4.604840
  H      -4.793533     -7.694028      4.142335
  H      -7.282605     -4.489991      1.813846
  H      -7.278098     -5.197351      3.432959
  H      -5.052447     -5.220638      1.332163
  H      -5.937045     -6.633983      1.968063
  H      -1.481979     -5.152425      1.774455
  H      -3.020890     -4.742314      1.010268
  H      -2.513964     -6.433759      3.516112
  H      -3.250978     -6.968471      1.979885
  C      -0.570006     -2.690175      1.927009
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  C      -2.893740     -1.895645      1.231593
  C      -2.592555     -0.422848      0.914032
  C      -3.658455      0.161922      0.026299
  C      -4.921563      0.481418      0.546890
  C      -5.948605      0.935011     -0.274173
  C      -5.755857      1.091026     -1.658751
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  C      -7.630498      2.761155     -4.504794
  C      -8.952189      2.412671     -4.217835
  C      -9.225890      1.634612     -3.090741
  C      -8.189744      1.209676     -2.261096
  C      -4.486513      0.784461     -2.176992
  C      -3.461415      0.328535     -1.350060
  C      -7.815375     -1.939725      2.373605
  C      -6.948264     -2.393328      3.555276
  C      -7.824202     -2.737534      4.786689
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  C      -8.048259     -5.150204      6.769673
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  C      -9.006547     -7.975036      9.972377
  C      -9.510151     -8.825630     10.953932
  C      -9.999522     -8.309331     12.155203
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  C      -5.611539     -8.354794     10.929946
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  H       0.014510     -3.151964      2.736073
  H      -0.116894     -1.716468      1.690220
  H      -0.477994     -3.321649      1.031143
  H      -2.039738     -1.795244      3.186827
  H      -3.945244     -1.976648      1.555445
  H      -2.808315     -2.490272      0.306777
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  H      -5.103053      0.372303      1.619491
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  H      -5.569845      2.638493     -3.896187
  H      -7.404380      3.375925     -5.377879
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  H      -6.657064     -2.027339      6.472544
  H      -6.025330     -3.472591      5.658158
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  H      -8.935220     -6.975751      7.458797
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  H      -9.504533     -9.904524     10.786252
  H     -10.373908     -8.976432     12.932336
  H     -10.362690     -6.507945     13.290238
  H      -9.507052     -4.998935     11.539760
  H      -7.819802     -4.118139     10.487438
  H      -7.042097     -2.577506      8.735087
  H      -1.395271     -3.946156      6.029250
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  H      -1.448469     -5.534948      6.818316
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  H      -4.950412     -5.138288      8.143201
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  H      -3.095439     -6.962063      8.115410
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  H      -6.243298    -10.333237     12.712217
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  H      -6.751012     -6.323957     14.199089
  H      -6.275066     -9.203688     10.761869
  H      -4.903385     -8.345890      8.895404
  N      -3.892355     -1.652774      4.992194
  H      -4.429492     -1.425884      5.836921
  H      -4.128760     -0.934901      4.300420
  H      -2.906687     -1.498931      5.225696
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.610158668300
  N      -2.628431     -3.726185      2.841654
  C      -2.499903     -4.893927      1.960213
  C      -3.108979     -6.112509      2.643076
  N      -4.422707     -5.757222      3.241697
  C      -5.491392     -5.635007      2.217652
  C      -6.590784     -4.694761      2.698982
  N      -5.976873     -3.485764      3.241335
  Mo     -4.179147     -3.788117      4.101391
  N      -3.925384     -4.849429      5.774270
  C      -4.000936     -6.299200      5.620854
  C      -4.811610     -6.633456      4.372507
  H      -4.514819     -6.777847      6.475785
  H      -2.995731     -6.771384      5.565118
  H      -5.869696     -6.422124      4.579997
  H      -4.716647     -7.704489      4.106786
  H      -7.251865     -4.487379      1.835821
  H      -7.226582     -5.215855      3.445946
  H      -5.025061     -5.203284      1.321574
  H      -5.894890     -6.629681      1.951838
  H      -1.445333     -5.136837      1.728102
  H      -2.991623     -4.728517      0.977491
  H      -2.457267     -6.429324      3.469534
  H      -3.206930     -6.959355      1.936979
  C      -0.540070     -2.670136      1.884797
  C      -2.002322     -2.504944      2.318701
  C      -2.873182     -1.885276      1.206783
  C      -2.576488     -0.413076      0.879775
  C      -3.659347      0.165078      0.007858
  C      -4.908849      0.498473      0.553051
  C      -5.953654      0.943179     -0.250998
  C      -5.792771      1.076212     -1.642208
  C      -6.908518      1.526707     -2.501932
  C      -6.674171      2.303248     -3.650994
  C      -7.727283      2.717409     -4.465425
  C      -9.042358      2.366179     -4.150836
  C      -9.291850      1.596432     -3.012000
  C      -8.238233      1.182267     -2.198302
  C      -4.536943      0.756255     -2.185346
  C      -3.493980      0.309021     -1.375504
  C      -7.763981     -1.940984      2.399374
  C      -6.898966     -2.400576      3.580221
  C      -7.774452     -2.740428      4.812960
  C      -6.916884     -2.977005      6.059028
  C      -7.487171     -3.865871      7.121645
  C      -7.979089     -5.145382      6.807973
  C      -8.452748     -6.004291      7.793063
  C      -8.450165     -5.636497      9.153250
  C      -8.994157     -6.536482     10.190395
  C      -9.004928     -7.933932     10.019923
  C      -9.537808     -8.776594     10.993312
  C     -10.073025     -8.249226     12.170561
  C     -10.068995     -6.865446     12.357888
  C      -9.540343     -6.022433     11.382277
  C      -7.929566     -4.367913      9.469835
  C      -7.466690     -3.505920      8.478295
  C      -1.752564     -4.475149      6.947294
  C      -3.285045     -4.361661      7.000626
  C      -3.892596     -4.954534      8.299028
  C      -3.218394     -6.208317      8.883433
  C      -4.021163     -6.772696     10.025612
  C      -4.001381     -6.161613     11.287794
  C      -4.779579     -6.644713     12.335991
  C      -5.609935     -7.767175     12.167320
  C      -6.435878     -8.280849     13.281190
  C      -6.707101     -9.654710     13.407834
  C      -7.493110    -10.140101     14.451729
  C      -8.028616     -9.261708     15.396830
  C      -7.767102     -7.894074     15.285248
  C      -6.981518     -7.410517     14.240510
  C      -5.625402     -8.379654     10.903288
  C      -4.851180     -7.887894      9.854679
  H       0.050637     -3.133889      2.688437
  H      -0.092762     -1.692979      1.650502
  H      -0.451880     -3.296992      0.985136
  H      -2.007825     -1.785077      3.156739
  H      -3.920962     -1.965803      1.543073
  H      -2.795789     -2.482638      0.282932
  H      -1.599535     -0.313698      0.382715
  H      -2.515637      0.154836      1.825194
  H      -5.065194      0.406043      1.631269
  H      -6.905867      1.213031      0.209558
  H      -5.654661      2.606799     -3.895357
  H      -7.519877      3.325570     -5.347874
  H      -9.866517      2.689838     -4.788504
  H     -10.314047      1.307895     -2.760109
  H      -8.446082      0.556818     -1.328244
  H      -4.382831      0.828515     -3.263492
  H      -2.533488      0.050737     -1.828473
  H      -8.505855     -2.703703      2.120369
  H      -7.138669     -1.729116      1.520076
  H      -8.316309     -1.027246      2.664347
  H      -6.257996     -1.547240      3.866654
  H      -8.365675     -3.639304      4.577704
  H      -8.503938     -1.933502      4.990681
  H      -6.618928     -2.009849      6.498195
  H      -5.975191     -3.462230      5.695817
  H      -7.997842     -5.474118      5.765581
  H      -8.860342     -6.972955      7.498593
  H      -8.561359     -8.371165      9.123957
  H      -9.519556     -9.857361     10.838665
  H     -10.472569     -8.909830     12.940910
  H     -10.483875     -6.436488     13.271798
  H      -9.575228     -4.942507     11.535121
  H      -7.867178     -4.055923     10.515523
  H      -7.062758     -2.530663      8.762885
  H      -1.374361     -3.926341      6.072156
  H      -1.281979     -4.063550      7.854073
  H      -1.430320     -5.521493      6.848155
  H      -3.528673     -3.286331      7.036685
  H      -3.877111     -4.172813      9.075820
  H      -4.957550     -5.164803      8.112029
  H      -2.207127     -5.952310      9.237623
  H      -3.092365     -6.977586      8.107657
  H      -3.354374     -5.296261     11.453455
  H      -4.720056     -6.161985     13.313244
  H      -6.275832    -10.354463     12.689928
  H      -7.683683    -11.212044     14.531465
  H      -8.645434     -9.639859     16.213791
  H      -8.188876     -7.196094     16.011019
  H      -6.816674     -6.336163     14.144783
  H      -6.283367     -9.232023     10.729671
  H      -4.896394     -8.372722      8.876094
  N      -3.842078     -1.667862      4.995006
  H      -4.392223     -1.442759      5.831546
  H      -4.064989     -0.950305      4.299025
  H      -2.858701     -1.524223      5.242860
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.610501424436
  N      -2.585757     -3.724229      2.811233
  C      -2.454541     -4.890414      1.926880
  C      -3.053125     -6.114231      2.610182
  N      -4.362676     -5.765894      3.221874
  C      -5.441424     -5.645414      2.207683
  C      -6.542126     -4.715121      2.704877
  N      -5.929204     -3.510547      3.257010
  Mo     -4.121478     -3.802098      4.087223
  N      -3.888914     -4.863821      5.761666
  C      -3.940578     -6.314298      5.600509
  C      -4.739634     -6.655204      4.346813
  H      -4.452370     -6.803864      6.450288
  H      -2.928085     -6.770294      5.546618
  H      -5.801824     -6.464266      4.553233
  H      -4.624811     -7.722115      4.074458
  H      -7.208464     -4.501277      1.847641
  H      -7.171577     -5.246167      3.450469
  H      -4.986016     -5.203613      1.310664
  H      -5.840455     -6.641040      1.939448
  H      -1.399730     -5.126560      1.689597
  H      -2.952101     -4.725956      0.946963
  H      -2.392910     -6.429062      3.430937
  H      -3.151441     -6.959271      1.902026
  C      -0.513146     -2.653820      1.835645
  C      -1.971534     -2.497866      2.284977
  C      -2.858393     -1.880754      1.184407
  C      -2.570275     -0.407757      0.851396
  C      -3.670059      0.164935     -0.003049
  C      -4.905549      0.510777      0.566644
  C      -5.967356      0.949501     -0.218802
  C      -5.837608      1.064259     -1.614977
  C      -6.970001      1.510257     -2.454899
  C      -6.758078      2.284168     -3.610163
  C      -7.827226      2.694817     -4.405850
  C      -9.135894      2.342253     -4.065616
  C      -9.362919      1.575067     -2.919976
  C      -8.293226      1.164631     -2.124888
  C      -4.596094      0.731414     -2.183202
  C      -3.536223      0.289767     -1.391952
  C      -7.711624     -1.965284      2.406902
  C      -6.848999     -2.421879      3.590643
  C      -7.725133     -2.754228      4.823710
  C      -6.872526     -2.966949      6.079356
  C      -7.450551     -3.844912      7.146514
  C      -7.902683     -5.143142      6.847158
  C      -8.390064     -5.989692      7.836798
  C      -8.442347     -5.589423      9.187630
  C      -9.002629     -6.476213     10.227155
  C      -8.972978     -7.877332     10.091028
  C      -9.522486     -8.710235     11.063926
  C     -10.116575     -8.168605     12.206353
  C     -10.151869     -6.780796     12.360450
  C      -9.605333     -5.947709     11.385596
  C      -7.961253     -4.302007      9.490226
  C      -7.483604     -3.453400      8.494047
  C      -1.740770     -4.467153      6.979663
  C      -3.275588     -4.373439      7.001295
  C      -3.900056     -4.978519      8.285516
  C      -3.219575     -6.226059      8.877782
  C      -4.027598     -6.794431     10.014071
  C      -4.022561     -6.183270     11.276906
  C      -4.813986     -6.666820     12.315520
  C      -5.642782     -7.789439     12.135697
  C      -6.489646     -8.298623     13.235343
  C      -6.761042     -9.672381     13.364922
  C      -7.568081    -10.152632     14.395397
  C      -8.125350     -9.268908     15.323344
  C      -7.864016     -7.901336     15.208470
  C      -7.057239     -7.422996     14.177348
  C      -5.639977     -8.403654     10.872569
  C      -4.852855     -7.911664      9.833924
  H       0.086986     -3.122041      2.629805
  H      -0.072033     -1.672679      1.605622
  H      -0.431730     -3.273030      0.929898
  H      -1.973883     -1.780124      3.125116
  H      -3.901366     -1.963992      1.534949
  H      -2.789964     -2.478567      0.260025
  H      -1.602765     -0.308477      0.336007
  H      -2.495251      0.162590      1.794231
  H      -5.036803      0.432304      1.649402
  H      -6.908030      1.229019      0.259677
  H      -5.743529      2.587905     -3.874637
  H      -7.637402      3.301018     -5.293685
  H      -9.972417      2.662896     -4.688655
  H     -10.379848      1.285993     -2.647900
  H      -8.483540      0.542613     -1.248181
  H      -4.466784      0.790801     -3.265521
  H      -2.587506      0.021683     -1.863867
  H      -8.457732     -2.726115      2.133559
  H      -7.085435     -1.762636      1.525989
  H      -8.258754     -1.046762      2.666571
  H      -6.206819     -1.568637      3.874812
  H      -8.305204     -3.663200      4.598517
  H      -8.463802     -1.952647      4.987874
  H      -6.591185     -1.990219      6.508304
  H      -5.926042     -3.451063      5.728734
  H      -7.878630     -5.496170      5.812662
  H      -8.764720     -6.974485      7.552236
  H      -8.483165     -8.324250      9.224295
  H      -9.470712     -9.793559     10.937311
  H     -10.530575     -8.820964     12.976139
  H     -10.610424     -6.341286     13.248311
  H      -9.669737     -4.865663     11.512098
  H      -7.941924     -3.963240     10.529287
  H      -7.111476     -2.462550      8.768355
  H      -1.350551     -3.909539      6.115161
  H      -1.294070     -4.054436      7.897827
  H      -1.405535     -5.509593      6.881276
  H      -3.533173     -3.301448      7.036027
  H      -3.906035     -4.200247      9.066106
  H      -4.959168     -5.199129      8.078777
  H      -2.214678     -5.958007      9.241237
  H      -3.080017     -6.996667      8.105799
  H      -3.378888     -5.316763     11.449832
  H      -4.768530     -6.182752     13.292961
  H      -6.314467    -10.376040     12.660145
  H      -7.758744    -11.224444     14.477703
  H      -8.758539     -9.643105     16.129643
  H      -8.303243     -7.199356     15.919973
  H      -6.893681     -6.348715     14.077687
  H      -6.293985     -9.257455     10.690719
  H      -4.885053     -8.397232      8.855107
  N      -3.792686     -1.686881      4.988983
  H      -4.356087     -1.461632      5.816379
  H      -4.003511     -0.971103      4.287797
  H      -2.812450     -1.548845      5.251166
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.610771807420
  N      -2.540186     -3.733702      2.782242
  C      -2.399414     -4.898161      1.895483
  C      -2.982595     -6.129209      2.579389
  N      -4.291212     -5.792805      3.201769
  C      -5.378528     -5.679875      2.194175
  C      -6.484070     -4.761941      2.701335
  N      -5.876773     -3.558505      3.262176
  Mo     -4.062295     -3.832026      4.072234
  N      -3.844222     -4.895362      5.748578
  C      -3.868192     -6.346178      5.580072
  C      -4.654527     -6.696218      4.321287
  H      -4.375313     -6.848485      6.424877
  H      -2.847518     -6.783266      5.528353
  H      -5.722166     -6.532276      4.523012
  H      -4.513345     -7.757795      4.041883
  H      -7.152089     -4.545523      1.846137
  H      -7.110559     -5.301198      3.443816
  H      -4.932617     -5.230895      1.295726
  H      -5.769035     -6.678739      1.925851
  H      -1.342817     -5.122555      1.655264
  H      -2.901071     -4.737990      0.916849
  H      -2.314895     -6.439456      3.396143
  H      -3.077268     -6.973638      1.870044
  C      -0.492433     -2.641925      1.778834
  C      -1.944274     -2.498696      2.251831
  C      -2.853539     -1.882548      1.169816
  C      -2.577286     -0.407069      0.836525
  C      -3.693840      0.164958      0.003520
  C      -4.914872      0.520429      0.598989
  C      -5.992179      0.961054     -0.164841
  C      -5.892377      1.068433     -1.564338
  C      -7.039351      1.520989     -2.380842
  C      -6.846346      2.299019     -3.536996
  C      -7.929609      2.718393     -4.309577
  C      -9.233255      2.370276     -3.944469
  C      -9.441256      1.598774     -2.797557
  C      -8.357449      1.179660     -2.025518
  C      -4.666061      0.724186     -2.159093
  C      -3.590905      0.280302     -1.389326
  C      -7.656716     -2.022021      2.388680
  C      -6.799375     -2.467509      3.580493
  C      -7.679119     -2.791706      4.810584
  C      -6.838431     -2.973537      6.080532
  C      -7.431511     -3.839000      7.149505
  C      -7.834661     -5.157855      6.866332
  C      -8.342320     -5.991426      7.857269
  C      -8.469880     -5.554547      9.192527
  C      -9.044567     -6.429955     10.233240
  C      -8.953981     -7.832806     10.142718
  C      -9.508037     -8.657848     11.120251
  C     -10.168133     -8.106075     12.221530
  C     -10.263606     -6.716175     12.330722
  C      -9.712928     -5.891087     11.350921
  C      -8.043205     -4.244089      9.478783
  C      -7.540688     -3.410506      8.481733
  C      -1.715226     -4.477611      6.997704
  C      -3.250919     -4.401349      6.997760
  C      -3.882907     -5.014028      8.274293
  C      -3.193363     -6.252694      8.877216
  C      -4.002017     -6.818381     10.014505
  C      -3.999319     -6.203982     11.276475
  C      -4.805291     -6.675246     12.310330
  C      -5.646411     -7.788278     12.125800
  C      -6.523117     -8.275265     13.211583
  C      -6.815887     -9.644286     13.348519
  C      -7.662551    -10.101682     14.357821
  C      -8.238082     -9.199260     15.256859
  C      -7.953144     -7.836536     15.136393
  C      -7.107243     -7.380890     14.126024
  C      -5.635131     -8.410939     10.866842
  C      -4.833891     -7.931009      9.832884
  H       0.122495     -3.117320      2.557555
  H      -0.058971     -1.655664      1.554991
  H      -0.421865     -3.249485      0.863986
  H      -1.938461     -1.784853      3.095508
  H      -3.890056     -1.971234      1.538073
  H      -2.797967     -2.477369      0.242341
  H      -1.619423     -0.302853      0.303966
  H      -2.488332      0.161165      1.779544
  H      -5.021492      0.448677      1.685148
  H      -6.920859      1.248745      0.332194
  H      -5.835329      2.598514     -3.819888
  H      -7.754866      3.328094     -5.198276
  H     -10.080655      2.697701     -4.549253
  H     -10.454056      1.313305     -2.506430
  H      -8.532118      0.555911     -1.146528
  H      -4.561342      0.778801     -3.244520
  H      -2.654358      0.004262     -1.880937
  H      -8.406401     -2.782439      2.123024
  H      -7.027770     -1.832820      1.506478
  H      -8.199919     -1.097295      2.635403
  H      -6.161583     -1.609319      3.860320
  H      -8.245068     -3.712752      4.597240
  H      -8.429849     -1.997175      4.955345
  H      -6.580877     -1.985523      6.498695
  H      -5.881498     -3.452764      5.751377
  H      -7.753060     -5.537288      5.844027
  H      -8.673554     -6.995292      7.585172
  H      -8.411367     -8.284342      9.310789
  H      -9.405934     -9.741371     11.032019
  H     -10.585228     -8.751562     12.995633
  H     -10.768707     -6.269515     13.189714
  H      -9.820614     -4.808847     11.442717
  H      -8.084485     -3.875159     10.507155
  H      -7.211852     -2.400892      8.743372
  H      -1.317346     -3.913494      6.140637
  H      -1.286852     -4.061578      7.923210
  H      -1.366942     -5.516334      6.902184
  H      -3.520211     -3.332219      7.031189
  H      -3.904912     -4.235995      9.055299
  H      -4.937383     -5.246381      8.056762
  H      -2.192688     -5.971903      9.243072
  H      -3.044804     -7.028594      8.112112
  H      -3.349792     -5.341898     11.450797
  H      -4.766325     -6.186275     13.285825
  H      -6.359100    -10.361457     12.663916
  H      -7.870865    -11.169920     14.445720
  H      -8.902609     -9.555627     16.046069
  H      -8.406660     -7.120292     15.824487
  H      -6.927495     -6.309843     14.017859
  H      -6.296723     -9.258427     10.683292
  H      -4.863251     -8.420257      8.855653
  N      -3.747579     -1.719749      4.976916
  H      -4.324934     -1.493934      5.794419
  H      -3.948813     -1.006050      4.270860
  H      -2.771790     -1.579834      5.254178
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.610955612852
  N      -2.510779     -3.746218      2.762974
  C      -2.360783     -4.908425      1.874437
  C      -2.929774     -6.145168      2.559639
  N      -4.239334     -5.820825      3.187698
  C      -5.331427     -5.717441      2.182692
  C      -6.442304     -4.809214      2.693542
  N      -5.841890     -3.603514      3.257746
  Mo     -4.024909     -3.859796      4.060943
  N      -3.812177     -4.924912      5.739385
  C      -3.810919     -6.374922      5.565017
  C      -4.590891     -6.733361      4.304501
  H      -4.308933     -6.889325      6.407638
  H      -2.782993     -6.794090      5.512164
  H      -5.662542     -6.591503      4.501805
  H      -4.428370     -7.790390      4.020011
  H      -7.110664     -4.594403      1.838211
  H      -7.067286     -5.352571      3.434407
  H      -4.891572     -5.266112      1.282442
  H      -5.713460     -6.720166      1.916594
  H      -1.302332     -5.121736      1.632787
  H      -2.865033     -4.752621      0.896300
  H      -2.257401     -6.450451      3.374523
  H      -3.020216     -6.990021      1.850259
  C      -0.486763     -2.635030      1.733708
  C      -1.931885     -2.503409      2.229224
  C      -2.860596     -1.886530      1.164695
  C      -2.592215     -0.408946      0.834899
  C      -3.717004      0.167231      0.016162
  C      -4.929726      0.526760      0.625998
  C      -6.013202      0.975057     -0.124635
  C      -5.927662      1.086262     -1.524773
  C      -7.080279      1.550732     -2.326593
  C      -6.893528      2.331556     -3.481922
  C      -7.982133      2.764577     -4.239422
  C      -9.284459      2.427392     -3.859516
  C      -9.486069      1.652819     -2.713501
  C      -8.397023      1.219937     -1.956516
  C      -4.710185      0.736437     -2.134375
  C      -3.629041      0.284916     -1.377663
  C      -7.623197     -2.079677      2.359429
  C      -6.770310     -2.512344      3.559237
  C      -7.654543     -2.832226      4.785562
  C      -6.825349     -2.985492      6.067584
  C      -7.428301     -3.842106      7.138708
  C      -7.787023     -5.177306      6.871722
  C      -8.308238     -6.002056      7.862764
  C      -8.496338     -5.538679      9.181745
  C      -9.078298     -6.407234     10.224225
  C      -8.944386     -7.808585     10.166953
  C      -9.499116     -8.628596     11.148108
  C     -10.203065     -8.073180     12.219774
  C     -10.342209     -6.684721     12.296040
  C      -9.792050     -5.864516     11.311840
  C      -8.116420     -4.210317      9.452540
  C      -7.597718     -3.386273      8.455291
  C      -1.696425     -4.492811      7.005135
  C      -3.232268     -4.427576      6.993793
  C      -3.870429     -5.044601      8.265524
  C      -3.180816     -6.278386      8.878994
  C      -3.995363     -6.833101     10.017646
  C      -3.991759     -6.210390     11.275465
  C      -4.806048     -6.666469     12.309545
  C      -5.655365     -7.773505     12.129826
  C      -6.542738     -8.243820     13.214066
  C      -6.838327     -9.610285     13.369398
  C      -7.698246    -10.050037     14.375299
  C      -8.282687     -9.132350     15.252944
  C      -7.992414     -7.772423     15.115997
  C      -7.133973     -7.334122     14.108513
  C      -5.643162     -8.407745     10.876503
  C      -4.834544     -7.941610      9.841344
  H       0.142423     -3.115645      2.497746
  H      -0.060502     -1.644620      1.514223
  H      -0.426547     -3.232581      0.811448
  H      -1.916158     -1.793880      3.076583
  H      -3.891485     -1.979352      1.547284
  H      -2.817727     -2.477327      0.233862
  H      -1.639512     -0.299145      0.294131
  H      -2.495106      0.154736      1.779926
  H      -5.024110      0.453680      1.713288
  H      -6.935176      1.266803      0.382379
  H      -5.882788      2.622120     -3.775058
  H      -7.812702      3.376818     -5.127435
  H     -10.136068      2.765707     -4.452337
  H     -10.497998      1.375535     -2.411541
  H      -8.565598      0.594224     -1.077692
  H      -4.618003      0.793943     -3.220849
  H      -2.699312      0.005048     -1.880013
  H      -8.375037     -2.840353      2.100425
  H      -6.991484     -1.902052      1.476718
  H      -8.164173     -1.150096      2.592868
  H      -6.139007     -1.647589      3.834268
  H      -8.206748     -3.763861      4.581898
  H      -8.417166     -2.045814      4.913428
  H      -6.588561     -1.988372      6.476116
  H      -5.858492     -3.456478      5.759489
  H      -7.656790     -5.576251      5.862058
  H      -8.602266     -7.020851      7.603354
  H      -8.368272     -8.260336      9.358638
  H      -9.361558     -9.709951     11.088062
  H     -10.619608     -8.714298     12.997699
  H     -10.880400     -6.235832     13.133607
  H      -9.933902     -4.784245     11.376156
  H      -8.207575     -3.819500     10.469696
  H      -7.306950     -2.361803      8.704190
  H      -1.295031     -3.924859      6.152275
  H      -1.279359     -4.073325      7.934355
  H      -1.337860     -5.528438      6.913078
  H      -3.508905     -3.360149      7.026732
  H      -3.901915     -4.266131      9.045884
  H      -4.922138     -5.283366      8.040584
  H      -2.182022     -5.993096      9.246396
  H      -3.028204     -7.060585      8.120818
  H      -3.334576     -5.353336     11.446197
  H      -4.766553     -6.171782     13.282212
  H      -6.374586    -10.338315     12.701005
  H      -7.909469    -11.116434     14.477891
  H      -8.957914     -9.475133     16.039147
  H      -8.452811     -7.044693     15.787240
  H      -6.948922     -6.265443     13.986079
  H      -6.308344     -9.253907     10.699573
  H      -4.862561     -8.439941      8.868676
  N      -3.723145     -1.747862      4.961676
  H      -4.308476     -1.522118      5.773629
  H      -3.923106     -1.035947      4.253097
  H      -2.750754     -1.598714      5.246727
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611134810587
  N      -2.487046     -3.767242      2.746054
  C      -2.331911     -4.926330      1.854861
  C      -2.890006     -6.166852      2.540777
  N      -4.200680     -5.853073      3.172812
  C      -5.296655     -5.758404      2.169546
  C      -6.410603     -4.855153      2.681006
  N      -5.814700     -3.645517      3.243473
  Mo     -3.998071     -3.889380      4.047639
  N      -3.783109     -4.957769      5.728138
  C      -3.760841     -6.405952      5.548069
  C      -4.541136     -6.770886      4.289322
  H      -4.246276     -6.931964      6.390723
  H      -2.727096     -6.809447      5.490015
  H      -5.615259     -6.645855      4.484128
  H      -4.363165     -7.824388      4.000607
  H      -7.079445     -4.643823      1.825106
  H      -7.034903     -5.398248      3.422488
  H      -4.860924     -5.309742      1.266179
  H      -5.672793     -6.764799      1.908538
  H      -1.272305     -5.131356      1.611441
  H      -2.838310     -4.772612      0.877408
  H      -2.214719     -6.469354      3.354077
  H      -2.978617     -7.011998      1.831428
  C      -0.488431     -2.640107      1.685596
  C      -1.924411     -2.517638      2.208789
  C      -2.874227     -1.897035      1.165756
  C      -2.611544     -0.417529      0.842582
  C      -3.740929      0.167298      0.036994
  C      -4.948983      0.524169      0.656783
  C      -6.034207      0.984921     -0.083239
  C      -5.955083      1.111364     -1.482349
  C      -7.109481      1.592141     -2.272034
  C      -6.923604      2.377440     -3.424375
  C      -8.013504      2.827862     -4.169220
  C      -9.315956      2.503906     -3.779413
  C      -9.516698      1.724583     -2.636820
  C      -8.426541      1.274096     -1.892464
  C      -4.742575      0.762651     -2.102134
  C      -3.659858      0.298896     -1.355920
  C      -7.596208     -2.131613      2.322471
  C      -6.747068     -2.552840      3.529061
  C      -7.635945     -2.865578      4.753301
  C      -6.817066     -2.998250      6.044652
  C      -7.426785     -3.851094      7.115789
  C      -7.753975     -5.195757      6.857945
  C      -8.284758     -6.017133      7.846026
  C      -8.512922     -5.540875      9.153357
  C      -9.100561     -6.406479     10.195767
  C      -8.946577     -7.806250     10.155020
  C      -9.500732     -8.623314     11.138295
  C     -10.224674     -8.066735     12.195193
  C     -10.387104     -6.680310     12.253519
  C      -9.837486     -5.862778     11.267195
  C      -8.162653     -4.202561      9.416637
  C      -7.635216     -3.381263      8.421342
  C      -1.680477     -4.516159      7.010795
  C      -3.215876     -4.456049      6.986284
  C      -3.865778     -5.069665      8.254280
  C      -3.177689     -6.291646      8.892339
  C      -4.003737     -6.828019     10.031573
  C      -4.017837     -6.178531     11.275115
  C      -4.837767     -6.618337     12.311181
  C      -5.672988     -7.737579     12.148794
  C      -6.559997     -8.197084     13.237837
  C      -6.827107     -9.564431     13.429661
  C      -7.685556     -9.993256     14.441229
  C      -8.295940     -9.063561     15.287622
  C      -8.033617     -7.702458     15.114305
  C      -7.176751     -7.274890     14.101180
  C      -5.644426     -8.399410     10.909982
  C      -4.831860     -7.947482      9.871196
  H       0.156860     -3.126175      2.432410
  H      -0.068357     -1.646699      1.468529
  H      -0.442626     -3.227934      0.756351
  H      -1.892710     -1.813612      3.060322
  H      -3.898673     -1.992744      1.564345
  H      -2.848780     -2.482267      0.230785
  H      -1.662199     -0.301134      0.297387
  H      -2.507291      0.138770      1.791354
  H      -5.037833      0.440979      1.743786
  H      -6.952453      1.275734      0.430700
  H      -5.911877      2.657664     -3.723683
  H      -7.845110      3.443845     -5.054749
  H     -10.168744      2.856223     -4.362188
  H     -10.529125      1.456970     -2.328115
  H      -8.593287      0.643986     -1.016618
  H      -4.656724      0.830760     -3.188409
  H      -2.733850      0.020034     -1.865492
  H      -8.353778     -2.889202      2.071659
  H      -6.962449     -1.968734      1.438396
  H      -8.130648     -1.194959      2.542046
  H      -6.119424     -1.683095      3.797095
  H      -8.180921     -3.803215      4.558428
  H      -8.405383     -2.083477      4.867720
  H      -6.594256     -1.995928      6.447922
  H      -5.842537     -3.460806      5.755109
  H      -7.590126     -5.603515      5.856901
  H      -8.555388     -7.044037      7.593561
  H      -8.355884     -8.257242      9.357572
  H      -9.346265     -9.702922     11.092967
  H     -10.640342     -8.705514     12.975391
  H     -10.944240     -6.231429     13.078461
  H      -9.998860     -4.784534     11.315155
  H      -8.286700     -3.801492     10.426458
  H      -7.370038     -2.348241      8.663116
  H      -1.273240     -3.950132      6.159711
  H      -1.274530     -4.089445      7.941801
  H      -1.313567     -5.549702      6.929369
  H      -3.495590     -3.389071      7.015042
  H      -3.913229     -4.285007      9.027530
  H      -4.912604     -5.319176      8.017907
  H      -2.183634     -5.996864      9.264924
  H      -3.012960     -7.085459      8.148757
  H      -3.367796     -5.313817     11.433793
  H      -4.810649     -6.104496     13.274254
  H      -6.341436    -10.300188     12.785739
  H      -7.874298    -11.060489     14.573799
  H      -8.970513     -9.398170     16.077804
  H      -8.514729     -6.965996     15.760896
  H      -7.010375     -6.206892     13.949885
  H      -6.296322     -9.259143     10.749829
  H      -4.844447     -8.469302      8.910757
  N      -3.703658     -1.776146      4.938777
  H      -4.290146     -1.550866      5.750247
  H      -3.911106     -1.065282      4.230585
  H      -2.733305     -1.611058      5.223504
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611240220024
  N      -2.459262     -3.785493      2.730797
  C      -2.304257     -4.942836      1.838298
  C      -2.852207     -6.185522      2.527483
  N      -4.161746     -5.880342      3.165838
  C      -5.263674     -5.796355      2.167757
  C      -6.378332     -4.895040      2.680280
  N      -5.784739     -3.679856      3.234457
  Mo     -3.966977     -3.911460      4.036778
  N      -3.743197     -4.978812      5.720742
  C      -3.704321     -6.425159      5.539182
  C      -4.489008     -6.798495      4.285870
  H      -4.175544     -6.959129      6.385433
  H      -2.666094     -6.815524      5.472901
  H      -5.563695     -6.684278      4.483297
  H      -4.301810     -7.850422      3.996597
  H      -7.051701     -4.689863      1.826346
  H      -6.997868     -5.436042      3.427032
  H      -4.834557     -5.352973      1.258854
  H      -5.635993     -6.806536      1.915617
  H      -1.244751     -5.142181      1.589784
  H      -2.815929     -4.791179      0.863259
  H      -2.171803     -6.484848      3.337334
  H      -2.941493     -7.031684      1.819263
  C      -0.486017     -2.646932      1.635663
  C      -1.911304     -2.531242      2.188865
  C      -2.883107     -1.907075      1.168848
  C      -2.627372     -0.426016      0.850077
  C      -3.764544      0.163796      0.059947
  C      -4.968793      0.510715      0.691603
  C      -6.059036      0.978648     -0.035697
  C      -5.989325      1.122351     -1.433504
  C      -7.149499      1.612004     -2.209119
  C      -6.971772      2.404821     -3.357464
  C      -8.066634      2.864219     -4.088584
  C      -9.366144      2.541970     -3.689048
  C      -9.558994      1.755049     -2.550777
  C      -8.464011      1.295519     -1.820075
  C      -4.780576      0.782595     -2.065112
  C      -3.692937      0.311667     -1.331644
  C      -7.568903     -2.178405      2.296322
  C      -6.719566     -2.586155      3.507447
  C      -7.609561     -2.888655      4.733609
  C      -6.795589     -3.003111      6.030124
  C      -7.403953     -3.854239      7.104142
  C      -7.700926     -5.207609      6.858320
  C      -8.236704     -6.025257      7.846410
  C      -8.499565     -5.536048      9.141824
  C      -9.100842     -6.394225     10.183481
  C      -8.931383     -7.792469     10.166929
  C      -9.502323     -8.601435     11.146745
  C     -10.259942     -8.038314     12.175532
  C     -10.440153     -6.653761     12.208627
  C      -9.872476     -5.844295     11.226542
  C      -8.175064     -4.189250      9.394720
  C      -7.642821     -3.371659      8.399210
  C      -1.650905     -4.535458      7.018648
  C      -3.185585     -4.472629      6.979848
  C      -3.852173     -5.081225      8.241958
  C      -3.174814     -6.300633      8.895089
  C      -4.014516     -6.823477     10.030340
  C      -4.049187     -6.154126     11.262235
  C      -4.878451     -6.582937     12.294823
  C      -5.701994     -7.711217     12.140606
  C      -6.595909     -8.161046     13.228212
  C      -6.846594     -9.527385     13.444698
  C      -7.708611     -9.946891     14.456822
  C      -8.339054     -9.008634     15.278056
  C      -8.093873     -7.648142     15.079277
  C      -7.232971     -7.229826     14.066116
  C      -5.654614     -8.392270     10.912837
  C      -4.832927     -7.950696      9.877051
  H       0.175388     -3.136960      2.365305
  H      -0.071835     -1.651458      1.418070
  H      -0.456932     -3.227251      0.701231
  H      -1.861241     -1.832233      3.043565
  H      -3.899944     -2.005422      1.585759
  H      -2.877343     -2.487586      0.230742
  H      -1.683271     -0.303394      0.297455
  H      -2.513716      0.124268      1.801363
  H      -5.050897      0.414288      1.777917
  H      -6.974163      1.262234      0.487300
  H      -5.961970      2.683970     -3.663484
  H      -7.904563      3.485961     -4.971096
  H     -10.222997      2.901578     -4.261059
  H     -10.569383      1.488485     -2.235031
  H      -8.624228      0.658533     -0.948269
  H      -4.702273      0.862736     -3.150931
  H      -2.769931      0.039778     -1.850029
  H      -8.331406     -2.934281      2.056358
  H      -6.935690     -2.030282      1.409431
  H      -8.097484     -1.235703      2.503042
  H      -6.093291     -1.712479      3.765484
  H      -8.150332     -3.830502      4.548677
  H      -8.383224     -2.109339      4.837857
  H      -6.584093     -1.996337      6.428036
  H      -5.814772     -3.457299      5.753145
  H      -7.510115     -5.623562      5.865589
  H      -8.487211     -7.059043      7.602184
  H      -8.316359     -8.247964      9.390742
  H      -9.336009     -9.679937     11.120999
  H     -10.689264     -8.670488     12.953549
  H     -11.027869     -6.200287     13.009189
  H     -10.050708     -4.768089     11.251716
  H      -8.327115     -3.777626     10.396464
  H      -7.401416     -2.330921      8.631891
  H      -1.235199     -3.975912      6.167673
  H      -1.253825     -4.101322      7.950043
  H      -1.281809     -5.568969      6.950609
  H      -3.462905     -3.404828      7.002616
  H      -3.910398     -4.293783      9.011304
  H      -4.895399     -5.332292      7.992483
  H      -2.182848     -6.007406      9.274238
  H      -3.005166     -7.100895      8.159511
  H      -3.407300     -5.282454     11.414804
  H      -4.868207     -6.053793     13.249717
  H      -6.343705    -10.268601     12.820738
  H      -7.883888    -11.013480     14.610209
  H      -9.016679     -9.336248     16.068362
  H      -8.591114     -6.905419     15.705985
  H      -7.078117     -6.163443     13.893913
  H      -6.298088     -9.259761     10.759919
  H      -4.829837     -8.487759      8.925138
  N      -3.678344     -1.793746      4.913095
  H      -4.260795     -1.569357      5.727927
  H      -3.900816     -1.086201      4.205473
  H      -2.708816     -1.609461      5.190193
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611297092153
  N      -2.447422     -3.804567      2.718619
  C      -2.294725     -4.959786      1.822592
  C      -2.838310     -6.204904      2.510859
  N      -4.147382     -5.905184      3.153748
  C      -5.253382     -5.826170      2.159321
  C      -6.367606     -4.924293      2.672679
  N      -5.774296     -3.705161      3.221006
  Mo     -3.956267     -3.932424      4.024838
  N      -3.719493     -5.001565      5.708777
  C      -3.676832     -6.447532      5.525584
  C      -4.466865     -6.823286      4.276477
  H      -4.139517     -6.985689      6.374368
  H      -2.637552     -6.834011      5.451194
  H      -5.540679     -6.710351      4.478989
  H      -4.279847     -7.875434      3.987209
  H      -7.045285     -4.723057      1.821177
  H      -6.982609     -5.464290      3.423712
  H      -4.828280     -5.386061      1.246950
  H      -5.624989     -6.837912      1.912255
  H      -1.235909     -5.157191      1.569290
  H      -2.810420     -4.806439      0.849903
  H      -2.154318     -6.504408      3.317446
  H      -2.928248     -7.050101      1.801458
  C      -0.485621     -2.662791      1.606172
  C      -1.903388     -2.547414      2.178914
  C      -2.886268     -1.913407      1.176040
  C      -2.630048     -0.431362      0.863583
  C      -3.771758      0.166011      0.086149
  C      -4.974311      0.501631      0.726764
  C      -6.067945      0.977292      0.009798
  C      -6.004134      1.140355     -1.386295
  C      -7.168367      1.637775     -2.150849
  C      -6.997008      2.444266     -3.290778
  C      -8.095473      2.910443     -4.011897
  C      -9.392838      2.581677     -3.610835
  C      -9.579637      1.781336     -2.480984
  C      -8.481032      1.315021     -1.760323
  C      -4.796874      0.811456     -2.026605
  C      -3.705780      0.332783     -1.303601
  C      -7.561868     -2.210789      2.279029
  C      -6.710394     -2.611656      3.490933
  C      -7.599774     -2.908041      4.719477
  C      -6.786829     -3.020153      6.016758
  C      -7.393291     -3.876570      7.087773
  C      -7.678744     -5.231601      6.838824
  C      -8.221722     -6.052174      7.820512
  C      -8.502606     -5.564199      9.112392
  C      -9.116870     -6.423915     10.145256
  C      -8.946284     -7.821935     10.130949
  C      -9.531923     -8.631619     11.101601
  C     -10.305344     -8.069096     12.119156
  C     -10.487004     -6.684609     12.149500
  C      -9.904995     -5.874935     11.176255
  C      -8.185740     -4.216401      9.369774
  C      -7.647500     -3.395539      8.380397
  C      -1.626742     -4.564536      7.009735
  C      -3.160782     -4.491640      6.965287
  C      -3.834742     -5.085686      8.230684
  C      -3.158553     -6.295652      8.902474
  C      -3.999630     -6.805399     10.042618
  C      -4.051730     -6.108752     11.258660
  C      -4.884920     -6.523081     12.293843
  C      -5.694995     -7.663471     12.158182
  C      -6.598123     -8.093755     13.246570
  C      -6.840935     -9.456475     13.492553
  C      -7.712315     -9.858530     14.503887
  C      -8.360668     -8.905971     15.293988
  C      -8.124911     -7.548562     15.064520
  C      -7.254399     -7.147696     14.052479
  C      -5.628503     -8.372518     10.947262
  C      -4.803185     -7.945298      9.908482
  H       0.183711     -3.159600      2.323869
  H      -0.071472     -1.666871      1.390905
  H      -0.469409     -3.236140      0.667155
  H      -1.838390     -1.854930      3.037878
  H      -3.898320     -2.010854      1.604911
  H      -2.896049     -2.488521      0.234629
  H      -1.689796     -0.306631      0.304955
  H      -2.507259      0.112557      1.817589
  H      -5.053199      0.388844      1.811743
  H      -6.981505      1.251604      0.540321
  H      -5.989101      2.728953     -3.597790
  H      -7.937995      3.542309     -4.888007
  H     -10.252587      2.946614     -4.175030
  H     -10.588316      1.509782     -2.164083
  H      -8.637017      0.667135     -0.895868
  H      -4.722416      0.905633     -3.111511
  H      -2.784105      0.069695     -1.828798
  H      -8.325889     -2.966867      2.044735
  H      -6.930244     -2.068148      1.390164
  H      -8.088635     -1.266073      2.481132
  H      -6.083924     -1.736653      3.743541
  H      -8.142078     -3.849511      4.537351
  H      -8.372634     -2.127803      4.821864
  H      -6.579824     -2.013533      6.417544
  H      -5.801905     -3.468334      5.742405
  H      -7.474343     -5.645360      5.847859
  H      -8.463881     -7.087298      7.573505
  H      -8.318033     -8.276822      9.364770
  H      -9.365609     -9.710255     11.077489
  H     -10.746868     -8.701637     12.890167
  H     -11.088433     -6.231411     12.939904
  H     -10.084497     -4.798866     11.198850
  H      -8.350088     -3.806176     10.370454
  H      -7.414812     -2.353495      8.615818
  H      -1.205198     -4.017689      6.153401
  H      -1.229850     -4.121470      7.937058
  H      -1.263081     -5.600726      6.956643
  H      -3.430055     -3.421724      6.979356
  H      -3.900007     -4.288990      8.989823
  H      -4.875737     -5.342015      7.977703
  H      -2.167730     -5.997175      9.280769
  H      -2.985494     -7.105094      8.178038
  H      -3.422900     -5.225071     11.395436
  H      -4.891786     -5.970377     13.235254
  H      -6.324278    -10.207924     12.892605
  H      -7.881069    -10.922447     14.681099
  H      -9.045568     -9.220042     16.083487
  H      -8.636681     -6.795173     15.666282
  H      -7.106959     -6.084757     13.854657
  H      -6.263293     -9.248708     10.808405
  H      -4.787935     -8.502040      8.968046
  N      -3.671311     -1.811743      4.893799
  H      -4.249265     -1.590333      5.712914
  H      -3.907641     -1.105807      4.188551
  H      -2.702399     -1.612197      5.163631
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611366258649
  N      -2.445171     -3.820097      2.707244
  C      -2.298863     -4.976038      1.811742
  C      -2.841882     -6.219982      2.502901
  N      -4.148316     -5.919453      3.149198
  C      -5.257414     -5.844515      2.159180
  C      -6.369329     -4.939431      2.672642
  N      -5.774346     -3.717847      3.213276
  Mo     -3.954742     -3.942912      4.013846
  N      -3.712657     -5.006369      5.700894
  C      -3.668768     -6.452494      5.521257
  C      -4.462901     -6.832864      4.276244
  H      -4.127157     -6.989727      6.373153
  H      -2.629256     -6.837794      5.442565
  H      -5.535295     -6.716311      4.484378
  H      -4.279713     -7.886717      3.991049
  H      -7.051458     -4.741659      1.824124
  H      -6.979558     -5.477206      3.429133
  H      -4.836002     -5.408305      1.243164
  H      -5.630791     -6.856964      1.918015
  H      -1.241646     -5.176019      1.553765
  H      -2.819031     -4.822199      0.841498
  H      -2.154602     -6.518725      3.306929
  H      -2.934228     -7.065727      1.794505
  C      -0.483702     -2.686087      1.586479
  C      -1.897271     -2.564789      2.168493
  C      -2.882497     -1.922428      1.173385
  C      -2.620378     -0.441173      0.861679
  C      -3.764897      0.162005      0.093065
  C      -4.965107      0.491604      0.740810
  C      -6.061632      0.972127      0.031879
  C      -6.003626      1.146618     -1.362976
  C      -7.171159      1.648022     -2.119268
  C      -7.005714      2.465253     -3.252291
  C      -8.107414      2.934389     -3.966222
  C      -9.402661      2.598108     -3.564831
  C      -9.583706      1.787405     -2.441553
  C      -8.481780      1.318199     -1.728132
  C      -4.798410      0.824166     -2.010182
  C      -3.704252      0.340532     -1.295347
  C      -7.563836     -2.228196      2.269437
  C      -6.709400     -2.623338      3.481220
  C      -7.597265     -2.911963      4.712766
  C      -6.782374     -3.017124      6.009122
  C      -7.383179     -3.874454      7.082235
  C      -7.653558     -5.233370      6.838933
  C      -8.192495     -6.054205      7.822587
  C      -8.483391     -5.562475      9.110638
  C      -9.097462     -6.422884     10.142558
  C      -8.915189     -7.818951     10.135319
  C      -9.505472     -8.630263     11.101655
  C     -10.295438     -8.070864     12.108141
  C     -10.488102     -6.687817     12.131881
  C      -9.901340     -5.876811     11.162651
  C      -8.179412     -4.211070      9.362975
  C      -7.646205     -3.389775      8.371639
  C      -1.624173     -4.567407      7.010759
  C      -3.157799     -4.489748      6.955586
  C      -3.842058     -5.071798      8.221949
  C      -3.165188     -6.271127      8.911629
  C      -4.011086     -6.778111     10.049331
  C      -4.091917     -6.065108     11.254388
  C      -4.927728     -6.483144     12.285961
  C      -5.711471     -7.643063     12.157583
  C      -6.615594     -8.079309     13.242843
  C      -6.826384     -9.443877     13.507047
  C      -7.696152     -9.853004     14.516829
  C      -8.375994     -8.905766     15.286308
  C      -8.173824     -7.546476     15.037359
  C      -7.304090     -7.138592     14.027738
  C      -5.616641     -8.366164     10.957339
  C      -4.789164     -7.935696      9.922256
  H       0.186833     -3.187967      2.299383
  H      -0.065993     -1.691675      1.371570
  H      -0.475898     -3.256997      0.645991
  H      -1.822834     -1.875519      3.029273
  H      -3.892226     -2.015218      1.608809
  H      -2.902359     -2.495814      0.231167
  H      -1.683670     -0.320721      0.296384
  H      -2.487885      0.100678      1.815510
  H      -5.040542      0.368783      1.824853
  H      -6.973144      1.240658      0.568752
  H      -5.999852      2.756205     -3.559983
  H      -7.954096      3.574137     -4.837259
  H     -10.264988      2.965238     -4.123499
  H     -10.590603      1.510371     -2.123948
  H      -8.634306      0.662594     -0.868917
  H      -4.727277      0.927239     -3.094463
  H      -2.784311      0.083032     -1.826170
  H      -8.327390     -2.986097      2.040176
  H      -6.934294     -2.088735      1.378816
  H      -8.090990     -1.283244      2.469011
  H      -6.081258     -1.748223      3.728777
  H      -8.139838     -3.854332      4.535763
  H      -8.369747     -2.131204      4.811845
  H      -6.579496     -2.008922      6.407757
  H      -5.795479     -3.461709      5.735076
  H      -7.439424     -5.649993      5.851273
  H      -8.421241     -7.093476      7.580289
  H      -8.273258     -8.271325      9.378773
  H      -9.330700     -9.707627     11.082246
  H     -10.741641     -8.704315     12.875595
  H     -11.103476     -6.236603     12.912564
  H     -10.089619     -4.802142     11.180045
  H      -8.349840     -3.797869     10.361307
  H      -7.423327     -2.344858      8.603413
  H      -1.196151     -4.032123      6.150407
  H      -1.231450     -4.114721      7.934959
  H      -1.264184     -5.605338      6.972295
  H      -3.422355     -3.418663      6.957844
  H      -3.919668     -4.267581      8.971722
  H      -4.878926     -5.335762      7.960817
  H      -2.178968     -5.963629      9.294699
  H      -2.981715     -7.086213      8.196507
  H      -3.483478     -5.166600     11.385654
  H      -4.956898     -5.917814     13.219264
  H      -6.284936    -10.190756     12.923634
  H      -7.839469    -10.918061     14.708649
  H      -9.059540     -9.225380     16.074653
  H      -8.710738     -6.797669     15.622576
  H      -7.183278     -6.075383     13.814404
  H      -6.231896     -9.256674     10.822773
  H      -4.751396     -8.504183      8.989534
  N      -3.669767     -1.816734      4.872101
  H      -4.244052     -1.594601      5.693548
  H      -3.915349     -1.115714      4.165040
  H      -2.700796     -1.608555      5.135281
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611416303275
  N      -2.429544     -3.828818      2.696514
  C      -2.287129     -4.986057      1.801766
  C      -2.826611     -6.230251      2.496552
  N      -4.130761     -5.929857      3.147248
  C      -5.243532     -5.859709      2.161721
  C      -6.354565     -4.953576      2.676276
  N      -5.759074     -3.729745      3.211468
  Mo     -3.936483     -3.950433      4.006850
  N      -3.687500     -5.008675      5.695165
  C      -3.642142     -6.455514      5.519365
  C      -4.439688     -6.840555      4.277858
  H      -4.096557     -6.991096      6.374208
  H      -2.602254     -6.839280      5.436901
  H      -5.510764     -6.721813      4.492486
  H      -4.258828     -7.895570      3.996124
  H      -7.040605     -4.758934      1.830476
  H      -6.959980     -5.490920      3.437117
  H      -4.826664     -5.425164      1.242613
  H      -5.617654     -6.872851      1.925106
  H      -1.231408     -5.186556      1.538188
  H      -2.813177     -4.833507      0.834353
  H      -2.134689     -6.526440      3.297750
  H      -2.919435     -7.076658      1.789097
  C      -0.471593     -2.697782      1.565411
  C      -1.881237     -2.574356      2.156660
  C      -2.871490     -1.928741      1.168474
  C      -2.609660     -0.447772      0.853544
  C      -3.763707      0.155682      0.099035
  C      -4.958384      0.478046      0.761080
  C      -6.064031      0.958671      0.066213
  C      -6.021333      1.140861     -1.328248
  C      -7.198228      1.641628     -2.069942
  C      -7.047893      2.471040     -3.196259
  C      -8.158803      2.939197     -3.896861
  C      -9.448601      2.589687     -3.488463
  C      -9.614586      1.766978     -2.371318
  C      -8.503320      1.298892     -1.671277
  C      -4.821719      0.826185     -1.989700
  C      -3.718144      0.342352     -1.288999
  C      -7.551357     -2.244895      2.266111
  C      -6.694499     -2.635249      3.477840
  C      -7.580172     -2.919510      4.711994
  C      -6.763608     -3.017176      6.007997
  C      -7.360818     -3.875484      7.082344
  C      -7.618591     -5.237974      6.843648
  C      -8.164750     -6.056852      7.825532
  C      -8.476167     -5.559161      9.106918
  C      -9.103206     -6.417020     10.133109
  C      -8.912145     -7.811980     10.138692
  C      -9.517657     -8.621325     11.097557
  C     -10.332055     -8.060718     12.084006
  C     -10.531768     -6.678294     12.096384
  C      -9.929912     -5.869386     11.134235
  C      -8.183046     -4.204734      9.355416
  C      -7.642394     -3.385641      8.366108
  C      -1.598796     -4.577401      7.008128
  C      -3.131984     -4.488707      6.947668
  C      -3.825125     -5.061402      8.214210
  C      -3.158287     -6.262803      8.909662
  C      -4.011578     -6.764722     10.044318
  C      -4.101296     -6.046911     11.246367
  C      -4.942968     -6.463237     12.274110
  C      -5.724794     -7.624924     12.144588
  C      -6.637917     -8.055884     13.224307
  C      -6.853838     -9.419357     13.491112
  C      -7.732027     -9.823604     14.495854
  C      -8.414938     -8.872346     15.258035
  C      -8.207473     -7.514166     15.006581
  C      -7.329643     -7.111274     14.001868
  C      -5.620323     -8.352561     10.947977
  C      -4.786218     -7.924601      9.917019
  H       0.201946     -3.202163      2.273906
  H      -0.053651     -1.703437      1.350005
  H      -0.470972     -3.267130      0.623867
  H      -1.800216     -1.886236      3.017924
  H      -3.878036     -2.019927      1.611802
  H      -2.899201     -2.502544      0.226609
  H      -1.680401     -0.330349      0.275385
  H      -2.463924      0.094620      1.805150
  H      -5.022472      0.348688      1.845198
  H      -6.970720      1.220565      0.614737
  H      -6.046774      2.772378     -3.509874
  H      -8.016882      3.588313     -4.762995
  H     -10.318068      2.955785     -4.036797
  H     -10.616900      1.479946     -2.047855
  H      -8.645079      0.634808     -0.816531
  H      -4.761470      0.935983     -3.074132
  H      -2.802821      0.091594     -1.831097
  H      -8.312561     -3.006208      2.040043
  H      -6.923131     -2.105722      1.374403
  H      -8.081223     -1.301143      2.464733
  H      -6.066725     -1.758960      3.722114
  H      -8.120760     -3.864064      4.539342
  H      -8.353845     -2.139622      4.807885
  H      -6.568473     -2.006703      6.404867
  H      -5.773440     -3.455757      5.733138
  H      -7.390258     -5.658603      5.860802
  H      -8.382578     -7.099236      7.586242
  H      -8.250994     -8.265443      9.399650
  H      -9.336041     -9.697725     11.087744
  H     -10.791093     -8.692282     12.845523
  H     -11.164301     -6.225639     12.862489
  H     -10.122851     -4.795321     11.143275
  H      -8.368969     -3.786416     10.348963
  H      -7.430251     -2.337671      8.594629
  H      -1.164867     -4.053440      6.143616
  H      -1.205096     -4.119203      7.929058
  H      -1.248149     -5.618920      6.979786
  H      -3.387791     -3.415636      6.942243
  H      -3.903278     -4.253703      8.960216
  H      -4.861760     -5.321314      7.947993
  H      -2.171575     -5.960989      9.296150
  H      -2.977943     -7.080328      8.196376
  H      -3.495591     -5.146589     11.378163
  H      -4.979681     -5.893956     13.204859
  H      -6.310580    -10.169516     12.913453
  H      -7.879789    -10.887861     14.689294
  H      -9.104575     -9.187975     16.042800
  H      -8.746822     -6.762357     15.585830
  H      -7.205577     -6.048734     13.786438
  H      -6.232555     -9.245309     10.812196
  H      -4.740417     -8.496340      8.986542
  N      -3.655572     -1.819734      4.857245
  H      -4.230361     -1.597333      5.678293
  H      -3.906207     -1.124261      4.146578
  H      -2.687446     -1.605335      5.118374
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611457523221
  N      -2.413839     -3.843790      2.684228
  C      -2.273420     -5.002753      1.791311
  C      -2.810584     -6.246323      2.489945
  N      -4.113783     -5.945000      3.142036
  C      -5.228149     -5.879352      2.158338
  C      -6.339291     -4.971937      2.671200
  N      -5.743994     -3.746242      3.202580
  Mo     -3.919849     -3.962939      3.996359
  N      -3.666603     -5.015748      5.686084
  C      -3.620218     -6.463438      5.514799
  C      -4.419780     -6.852945      4.275559
  H      -4.072616     -6.996719      6.372051
  H      -2.580048     -6.845986      5.431009
  H      -5.490065     -6.732569      4.494046
  H      -4.240052     -7.908891      3.997182
  H      -7.026100     -4.779998      1.825622
  H      -6.943219     -5.508023      3.434283
  H      -4.813581     -5.447035      1.237037
  H      -5.602792     -6.893175      1.925766
  H      -1.218707     -5.203933      1.524381
  H      -2.803526     -4.852441      0.825637
  H      -2.116146     -6.539205      3.290287
  H      -2.902569     -7.094018      1.784014
  C      -0.458038     -2.716722      1.544042
  C      -1.864272     -2.590686      2.142757
  C      -2.858392     -1.941961      1.160195
  C      -2.594518     -0.462005      0.840999
  C      -3.758668      0.145557      0.105070
  C      -4.944371      0.463428      0.785681
  C      -6.059788      0.948292      0.109473
  C      -6.036296      1.139620     -1.284167
  C      -7.223467      1.644244     -2.006351
  C      -7.089407      2.486210     -3.125319
  C      -8.210414      2.958107     -3.807454
  C      -9.494155      2.599643     -3.387367
  C      -9.643789      1.764355     -2.277078
  C      -8.522366      1.292672     -1.595474
  C      -4.845837      0.830119     -1.964268
  C      -3.732177      0.342022     -1.282124
  C      -7.535155     -2.264284      2.249721
  C      -6.679626     -2.650642      3.463755
  C      -7.566289     -2.929834      4.698196
  C      -6.751592     -3.017885      5.996394
  C      -7.349143     -3.876719      7.069855
  C      -7.587630     -5.243796      6.836640
  C      -8.140789     -6.061925      7.815290
  C      -8.479218     -5.558592      9.087803
  C      -9.112628     -6.417803     10.108714
  C      -8.903060     -7.809900     10.125998
  C      -9.513078     -8.621833     11.079956
  C     -10.351033     -8.066410     12.049571
  C     -10.569180     -6.686561     12.050479
  C      -9.962401     -5.875004     11.093279
  C      -8.205483     -4.199341      9.331537
  C      -7.657198     -3.381162      8.345373
  C      -1.578395     -4.595430      7.004148
  C      -3.110644     -4.491996      6.937005
  C      -3.813828     -5.049944      8.205280
  C      -3.155379     -6.248008      8.914367
  C      -4.016306     -6.741419     10.047212
  C      -4.120829     -6.011866     11.241268
  C      -4.967762     -6.424268     12.266380
  C      -5.739806     -7.593425     12.142919
  C      -6.658292     -8.019700     13.219744
  C      -6.865415     -9.381847     13.500642
  C      -7.748276     -9.781745     14.503163
  C      -8.444659     -8.827268     15.249272
  C      -8.245974     -7.470396     14.983770
  C      -7.363491     -7.071911     13.981282
  C      -5.620185     -8.332630     10.954942
  C      -4.781162     -7.908571      9.926090
  H       0.217763     -3.223965      2.248460
  H      -0.039345     -1.722561      1.328829
  H      -0.463838     -3.284200      0.601353
  H      -1.777433     -1.903025      3.003972
  H      -3.861977     -2.030019      1.610842
  H      -2.893887     -2.516961      0.219268
  H      -1.674671     -0.349900      0.246921
  H      -2.430620      0.080472      1.789607
  H      -4.993602      0.327153      1.869804
  H      -6.958978      1.205399      0.672601
  H      -6.093205      2.794321     -3.448174
  H      -8.080985      3.617160     -4.668087
  H     -10.371434      2.968407     -3.921375
  H     -10.641131      1.470288     -1.944522
  H      -8.652040      0.619648     -0.745669
  H      -4.800188      0.947649     -3.048698
  H      -2.824376      0.095747     -1.838844
  H      -8.294581     -3.027863      2.024979
  H      -6.905682     -2.126455      1.358611
  H      -8.066945     -1.320971      2.445515
  H      -6.052635     -1.773099      3.705777
  H      -8.104278     -3.876800      4.530256
  H      -8.341443     -2.150649      4.787667
  H      -6.567114     -2.004710      6.391446
  H      -5.757199     -3.448687      5.723898
  H      -7.338251     -5.668701      5.860750
  H      -8.341616     -7.108651      7.580037
  H      -8.222926     -8.258702      9.401569
  H      -9.316137     -9.695560     11.079606
  H     -10.814603     -8.699689     12.806993
  H     -11.219653     -6.237842     12.803846
  H     -10.168628     -4.803323     11.093815
  H      -8.412492     -3.775880     10.318959
  H      -7.460761     -2.329201      8.569901
  H      -1.136559     -4.086149      6.134858
  H      -1.183591     -4.130284      7.921015
  H      -1.239641     -5.641203      6.988994
  H      -3.354977     -3.416433      6.921583
  H      -3.894368     -4.235067      8.943242
  H      -4.849543     -5.308677      7.934267
  H      -2.169991     -5.946356      9.304419
  H      -2.974265     -7.071526      8.208069
  H      -3.522639     -5.105918     11.368906
  H      -5.015669     -5.846008     13.191137
  H      -6.311925    -10.134450     12.935901
  H      -7.889145    -10.844946     14.707530
  H      -9.137733     -9.139418     16.032476
  H      -8.795971     -6.716380     15.550081
  H      -7.246409     -6.010680     13.755385
  H      -6.222534     -9.232911     10.823899
  H      -4.722145     -8.489770      9.002209
  N      -3.643817     -1.827206      4.837722
  H      -4.223134     -1.602568      5.654888
  H      -3.894620     -1.138442      4.120738
  H      -2.677532     -1.607914      5.101248
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611502683959
  N      -2.393184     -3.866963      2.670104
  C      -2.251879     -5.029845      1.782580
  C      -2.787522     -6.270640      2.487708
  N      -4.091512     -5.966865      3.137344
  C      -5.205355     -5.908445      2.152623
  C      -6.318297     -4.998869      2.658443
  N      -5.724942     -3.769927      3.184468
  Mo     -3.900456     -3.980463      3.981677
  N      -3.640475     -5.024100      5.673877
  C      -3.596308     -6.473375      5.512305
  C      -4.396866     -6.869548      4.275299
  H      -4.049648     -7.000026      6.373211
  H      -2.556580     -6.857054      5.431080
  H      -5.466781     -6.747409      4.495033
  H      -4.217412     -7.926908      4.002452
  H      -7.002603     -4.811866      1.809802
  H      -6.924079     -5.531274      3.422734
  H      -4.790951     -5.481125      1.228928
  H      -5.579682     -6.923744      1.926170
  H      -1.197440     -5.231744      1.515298
  H      -2.783945     -4.885182      0.817019
  H      -2.092709     -6.557311      3.289986
  H      -2.876882     -7.121877      1.785812
  C      -0.438460     -2.746318      1.520039
  C      -1.841800     -2.616536      2.124423
  C      -2.838935     -1.966636      1.145290
  C      -2.570850     -0.488967      0.818105
  C      -3.748562      0.127485      0.111252
  C      -4.917751      0.444177      0.820800
  C      -6.046658      0.937733      0.173969
  C      -6.053713      1.139340     -1.218322
  C      -7.255902      1.651783     -1.909615
  C      -7.145556      2.507200     -3.020818
  C      -8.281105      2.986643     -3.673339
  C      -9.555551      2.622037     -3.230565
  C      -9.681359      1.773068     -2.127611
  C      -8.545423      1.294007     -1.475461
  C      -4.879895      0.832221     -1.927566
  C      -3.752323      0.335481     -1.274419
  C      -7.513234     -2.292870      2.217175
  C      -6.661549     -2.672808      3.435960
  C      -7.551715     -2.944374      4.669585
  C      -6.741319     -3.021106      5.971931
  C      -7.340844     -3.881664      7.042628
  C      -7.555121     -5.253798      6.815378
  C      -8.115937     -6.072382      7.789154
  C      -8.487325     -5.564168      9.050680
  C      -9.125438     -6.426420     10.066128
  C      -8.890542     -7.814194     10.097838
  C      -9.501025     -8.630136     11.048161
  C     -10.365885     -8.083086     11.998685
  C     -10.610676     -6.707703     11.984248
  C     -10.002258     -5.891820     11.031500
  C      -8.239611     -4.199034      9.288731
  C      -7.682642     -3.380603      8.307243
  C      -1.551672     -4.619350      6.996056
  C      -3.082223     -4.494528      6.921861
  C      -3.798548     -5.030038      8.192966
  C      -3.152354     -6.221674      8.923909
  C      -4.025797     -6.701481     10.053196
  C      -4.152816     -5.953836     11.233931
  C      -5.006502     -6.360023     12.255954
  C      -5.762653     -7.540621     12.143570
  C      -6.685323     -7.962278     13.218409
  C      -6.876465     -9.322437     13.519708
  C      -7.762449     -9.718186     14.521169
  C      -8.477925     -8.761311     15.246110
  C      -8.295578     -7.406328     14.959897
  C      -7.409988     -7.012037     13.958321
  C      -5.621509     -8.297291     10.969065
  C      -4.776038     -7.879414      9.942622
  H       0.239154     -3.255532      2.221372
  H      -0.018793     -1.752655      1.304090
  H      -0.449869     -3.313073      0.576926
  H      -1.750054     -1.927024      2.983827
  H      -3.839509     -2.049319      1.603396
  H      -2.882705     -2.545332      0.206956
  H      -1.665640     -0.385690      0.200413
  H      -2.378249      0.053506      1.761402
  H      -4.942999      0.300526      1.904862
  H      -6.932394      1.192096      0.759291
  H      -6.156460      2.819488     -3.361181
  H      -8.170098      3.656504     -4.528219
  H     -10.444107      2.996480     -3.741558
  H     -10.671290      1.473841     -1.777842
  H      -8.656863      0.610981     -0.630972
  H      -4.858368      0.958256     -3.011836
  H      -2.858245      0.091111     -1.853807
  H      -8.270401     -3.059081      1.993296
  H      -6.880674     -2.157595      1.327842
  H      -8.047505     -1.349769      2.407219
  H      -6.036418     -1.792975      3.674773
  H      -8.087926     -3.893360      4.507847
  H      -8.327484     -2.164695      4.749572
  H      -6.570904     -2.004969      6.365674
  H      -5.741438     -3.440977      5.703122
  H      -7.280085     -5.682598      5.848085
  H      -8.296389     -7.123726      7.558126
  H      -8.189616     -8.255412      9.388876
  H      -9.283114     -9.699737     11.059875
  H     -10.830972     -8.719225     12.752876
  H     -11.283229     -6.265843     12.722174
  H     -10.228307     -4.824182     11.020139
  H      -8.473647     -3.770427     10.268282
  H      -7.506773     -2.323952      8.526962
  H      -1.099864     -4.131344      6.119760
  H      -1.153743     -4.144315      7.906407
  H      -1.229440     -5.670446      6.999697
  H      -3.310113     -3.415736      6.892594
  H      -3.881437     -4.203911      8.918097
  H      -4.833101     -5.287701      7.916521
  H      -2.169927     -5.918493      9.320220
  H      -2.967576     -7.054448      8.229396
  H      -3.566225     -5.039307     11.354145
  H      -5.070809     -5.768152     13.171131
  H      -6.308284    -10.076708     12.971932
  H      -7.890395    -10.779820     14.741718
  H      -9.173296     -9.070185     16.028627
  H      -8.860713     -6.650809     15.509122
  H      -7.305192     -5.952807     13.717244
  H      -6.208781     -9.208790     10.846846
  H      -4.698041     -8.475130      9.029451
  N      -3.631991     -1.836769      4.808219
  H      -4.219689     -1.606716      5.617636
  H      -3.878928     -1.157927      4.080733
  H      -2.668661     -1.612438      5.077657
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611534779880
  N      -2.385032     -3.881788      2.664936
  C      -2.240010     -5.048701      1.783722
  C      -2.776357     -6.285911      2.494136
  N      -4.082448     -5.979460      3.138479
  C      -5.193478     -5.926581      2.150258
  C      -6.309029     -5.015558      2.647629
  N      -5.718716     -3.783795      3.169413
  Mo     -3.895409     -3.989834      3.973155
  N      -3.630121     -5.025096      5.667550
  C      -3.591259     -6.475804      5.516240
  C      -4.390366     -6.877087      4.279842
  H      -4.049321     -6.994217      6.379834
  H      -2.552741     -6.863470      5.441423
  H      -5.460720     -6.754216      4.496635
  H      -4.210057     -7.935578      4.011741
  H      -6.989130     -4.833278      1.794453
  H      -6.918745     -5.544065      3.411453
  H      -4.776598     -5.503945      1.225627
  H      -5.566431     -6.943361      1.928109
  H      -1.184698     -5.250995      1.520290
  H      -2.769712     -4.910046      0.815963
  H      -2.083927     -6.567355      3.300267
  H      -2.863138     -7.141055      1.796739
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  C      -1.831138     -2.634181      2.115540
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  C      -2.552131     -0.511828      0.796971
  C      -3.736724      0.113389      0.109420
  C      -4.891296      0.438249      0.839004
  C      -6.027774      0.939780      0.212150
  C      -6.057307      1.141316     -1.179823
  C      -7.268611      1.660742     -1.850053
  C      -7.172792      2.517674     -2.961336
  C      -8.317016      3.003536     -3.593690
  C      -9.585364      2.643699     -3.130150
  C      -9.696612      1.792969     -2.027037
  C      -8.552088      1.307538     -1.394906
  C      -4.897990      0.827122     -1.909297
  C      -3.762592      0.322547     -1.275694
  C      -7.504689     -2.311761      2.190322
  C      -6.656701     -2.686347      3.413236
  C      -7.550474     -2.953086      4.645315
  C      -6.743484     -3.025323      5.950637
  C      -7.344223     -3.888131      7.018689
  C      -7.549270     -5.261830      6.792572
  C      -8.110920     -6.081962      7.764373
  C      -8.493312     -5.573675      9.022578
  C      -9.129307     -6.438418     10.037326
  C      -8.880766     -7.823773     10.074909
  C      -9.486440     -8.642028     11.026310
  C     -10.360716     -8.100037     11.971032
  C     -10.620491     -6.727523     11.949434
  C     -10.015992     -5.909053     10.996510
  C      -8.257375     -4.206212      9.258849
  C      -7.698704     -3.386393      8.279381
  C      -1.540730     -4.626529      6.990124
  C      -3.070119     -4.490448      6.913033
  C      -3.793278     -5.011722      8.186036
  C      -3.152867     -6.197122      8.932148
  C      -4.034104     -6.669861     10.058340
  C      -4.178283     -5.910506     11.229458
  C      -5.034943     -6.314557     12.249823
  C      -5.777034     -7.504535     12.145677
  C      -6.699280     -7.927110     13.220493
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  C      -7.760170     -9.683869     14.535287
  C      -8.488365     -8.729053     15.250185
  C      -8.321052     -7.374630     14.952349
  C      -7.437235     -6.978864     13.949665
  C      -5.620436     -8.272051     10.980155
  C      -4.772050     -7.856407      9.955137
  H       0.249402     -3.275026      2.218493
  H      -0.005862     -1.774127      1.297290
  H      -0.436598     -3.335956      0.572988
  H      -1.741101     -1.940817      2.972096
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  H      -2.870956     -2.570652      0.196998
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  H      -2.338849      0.031149      1.735614
  H      -4.898529      0.295502      1.923444
  H      -6.901786      1.199615      0.812438
  H      -6.187980      2.825588     -3.317655
  H      -8.217409      3.674725     -4.448915
  H     -10.480669      3.023147     -3.625420
  H     -10.681864      1.497102     -1.661589
  H      -8.651981      0.623012     -0.550220
  H      -4.894833      0.953349     -2.993718
  H      -2.880478      0.072289     -1.870664
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  H      -6.869287     -2.177442      1.302918
  H      -8.041585     -1.369254      2.375701
  H      -6.033604     -1.804520      3.650018
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  H      -5.740488     -3.438589      5.683580
  H      -7.266742     -5.690975      5.827594
  H      -8.284119     -7.134652      7.534012
  H      -8.173331     -8.260332      9.369568
  H      -9.257452     -9.709242     11.043281
  H     -10.822286     -8.737916     12.725933
  H     -11.302064     -6.290038     12.681688
  H     -10.253422     -4.843988     10.979327
  H      -8.501385     -3.776654     10.235780
  H      -7.531380     -2.328089      8.497728
  H      -1.084186     -4.151454      6.109266
  H      -1.140542     -4.144645      7.895869
  H      -1.226532     -5.679938      7.005664
  H      -3.289427     -3.410213      6.874987
  H      -3.878215     -4.177917      8.902082
  H      -4.826836     -5.270778      7.907217
  H      -2.173666     -5.889986      9.333397
  H      -2.962072     -7.035408      8.245915
  H      -3.602106     -4.988684     11.344113
  H      -5.111691     -5.713713     13.158169
  H      -6.297622    -10.039163     12.993471
  H      -7.876224    -10.744943     14.764861
  H      -9.182334     -9.039092     16.033464
  H      -8.896326     -6.620860     15.493379
  H      -7.343680     -5.920534     13.700215
  H      -6.196278     -9.191532     10.864130
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  N      -3.631986     -1.839898      4.788860
  H      -4.226332     -1.603878      5.591441
  H      -3.872075     -1.167676      4.053219
  H      -2.670516     -1.615454      5.064139
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611563214607
  N      -2.377049     -3.899892      2.656577
  C      -2.225666     -5.071185      1.782685
  C      -2.760657     -6.304772      2.499514
  N      -4.069315     -5.997799      3.138800
  C      -5.177772     -5.953965      2.146997
  C      -6.297484     -5.043228      2.635044
  N      -5.712643     -3.806713      3.150548
  Mo     -3.890770     -4.003815      3.960705
  N      -3.620481     -5.027917      5.659393
  C      -3.582813     -6.479915      5.520349
  C      -4.377676     -6.890325      4.284321
  H      -4.045188     -6.990036      6.386811
  H      -2.544466     -6.869182      5.454213
  H      -5.449467     -6.771968      4.495465
  H      -4.191416     -7.949243      4.021468
  H      -6.973962     -4.868287      1.777223
  H      -6.910235     -5.567717      3.399073
  H      -4.759066     -5.536916      1.220798
  H      -5.546518     -6.973618      1.930762
  H      -1.168651     -5.271777      1.524801
  H      -2.751419     -4.940482      0.811664
  H      -2.070384     -6.579603      3.309701
  H      -2.844696     -7.164958      1.808011
  C      -0.416734     -2.788967      1.505610
  C      -1.822085     -2.654360      2.103826
  C      -2.815068     -2.009302      1.117426
  C      -2.534643     -0.537258      0.775102
  C      -3.725210      0.100001      0.109489
  C      -4.859887      0.442301      0.861801
  C      -6.003247      0.954783      0.257156
  C      -6.059952      1.149891     -1.134897
  C      -7.279746      1.679916     -1.781422
  C      -7.198288      2.530284     -2.898816
  C      -8.350403      3.025959     -3.508575
  C      -9.612116      2.682565     -3.015827
  C      -9.709117      1.838270     -1.906616
  C      -8.556822      1.342977     -1.296968
  C      -4.920292      0.818868     -1.887335
  C      -3.777872      0.303513     -1.275535
  C      -7.497881     -2.345711      2.154667
  C      -6.653793     -2.710002      3.383243
  C      -7.551616     -2.970886      4.613632
  C      -6.749194     -3.034770      5.923016
  C      -7.349295     -3.899661      6.989716
  C      -7.540884     -5.275777      6.767310
  C      -8.100411     -6.097512      7.738790
  C      -8.494788     -5.588304      8.992683
  C      -9.128683     -6.454034     10.007973
  C      -8.865746     -7.836513     10.055332
  C      -9.469068     -8.655098     11.007834
  C     -10.355503     -8.116632     11.943109
  C     -10.630699     -6.747451     11.910502
  C     -10.028217     -5.928600     10.957024
  C      -8.273218     -4.217803      9.225129
  C      -7.715920     -3.396574      8.246205
  C      -1.536473     -4.622077      6.987574
  C      -3.065069     -4.484513      6.903354
  C      -3.795657     -4.994576      8.176343
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  C      -4.043116     -6.635553     10.064467
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  C      -8.499501     -8.689713     15.256427
  C      -8.351020     -7.336771     14.942483
  C      -7.468773     -6.940259     13.938686
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  H       0.258533     -3.296080      2.210566
  H       0.004940     -1.796809      1.286745
  H      -0.425364     -3.359388      0.564655
  H      -1.733166     -1.957881      2.957995
  H      -3.815653     -2.080151      1.577032
  H      -2.863876     -2.598246      0.185847
  H      -1.649905     -0.450581      0.126105
  H      -2.298718      0.004334      1.709198
  H      -4.845246      0.305612      1.946921
  H      -6.861278      1.228259      0.874052
  H      -6.217796      2.824814     -3.277471
  H      -8.262082      3.691888     -4.369080
  H     -10.513627      3.069869     -3.493367
  H     -10.689488      1.555048     -1.518841
  H      -8.645190      0.662839     -0.447569
  H      -4.939617      0.940084     -2.972080
  H      -2.911830      0.039680     -1.887897
  H      -8.250265     -3.116765      1.931268
  H      -6.859457     -2.214643      1.269010
  H      -8.037702     -1.403352      2.331911
  H      -6.034109     -1.824675      3.615756
  H      -8.087114     -3.921223      4.459220
  H      -8.327258     -2.189901      4.680900
  H      -6.595258     -2.015818      6.315968
  H      -5.741861     -3.439975      5.660305
  H      -7.250447     -5.705738      5.805096
  H      -8.264025     -7.152312      7.511052
  H      -8.150019     -8.269382      9.356069
  H      -9.229088     -9.719726     11.033330
  H     -10.814841     -8.754675     12.699198
  H     -11.323743     -6.313128     12.633807
  H     -10.277959     -4.866589     10.930163
  H      -8.527871     -3.786725     10.198784
  H      -7.559882     -2.335950      8.461320
  H      -1.075696     -4.156462      6.103966
  H      -1.139518     -4.131145      7.889917
  H      -1.222198     -5.675143      7.015876
  H      -3.282699     -3.404368      6.855767
  H      -3.888953     -4.153066      8.882169
  H      -4.826091     -5.261384      7.893421
  H      -2.181938     -5.851520      9.347124
  H      -2.953273     -7.012747      8.265082
  H      -3.648083     -4.928631     11.327513
  H      -5.162221     -5.648396     13.139694
  H      -6.280260     -9.994705     13.025139
  H      -7.855924    -10.702026     14.798333
  H      -9.192255     -9.000358     16.040474
  H      -8.939557     -6.584960     15.471767
  H      -7.389596     -5.883914     13.676473
  H      -6.176861     -9.174929     10.889644
  H      -4.656373     -8.450905      9.076885
  N      -3.634383     -1.846565      4.762857
  H      -4.235517     -1.602750      5.557840
  H      -3.866320     -1.181036      4.018663
  H      -2.674902     -1.621883      5.044417
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611582022465
  N      -2.380164     -3.907246      2.655261
  C      -2.223233     -5.081999      1.786954
  C      -2.757886     -6.313003      2.508013
  N      -4.068756     -6.005845      3.143263
  C      -5.175046     -5.969400      2.148423
  C      -6.298331     -5.059254      2.629137
  N      -5.718197     -3.818392      3.138959
  Mo     -3.897820     -4.008191      3.954561
  N      -3.624732     -5.022882      5.657497
  C      -3.586954     -6.475862      5.528192
  C      -4.377292     -6.894366      4.292119
  H      -4.052807     -6.979643      6.396624
  H      -2.548511     -6.866105      5.469361
  H      -5.450400     -6.780223      4.498257
  H      -4.185827     -7.953590      4.033838
  H      -6.973015     -4.890925      1.768454
  H      -6.912195     -5.580988      3.394084
  H      -4.754786     -5.556265      1.221221
  H      -5.539847     -6.991394      1.936376
  H      -1.164615     -5.281278      1.534546
  H      -2.744545     -4.957155      0.812780
  H      -2.069391     -6.583328      3.321221
  H      -2.840119     -7.176995      1.821064
  C      -0.414113     -2.800497      1.510127
  C      -1.821975     -2.663521      2.101907
  C      -2.809814     -2.019543      1.109943
  C      -2.522731     -0.549427      0.764252
  C      -3.713416      0.095721      0.106841
  C      -4.834854      0.458631      0.869154
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  C      -6.051620      1.157757     -1.120345
  C      -7.273819      1.693519     -1.757601
  C      -7.197470      2.529669     -2.886073
  C      -8.351788      3.030533     -3.487133
  C      -9.610641      2.706751     -2.974412
  C      -9.702678      1.876733     -1.854145
  C      -8.548229      1.376153     -1.253224
  C      -4.924785      0.806537     -1.882892
  C      -3.780762      0.285233     -1.279485
  C      -7.504862     -2.366808      2.132871
  C      -6.662386     -2.723079      3.364836
  C      -7.562480     -2.980415      4.594537
  C      -6.762005     -3.041617      5.905481
  C      -7.359306     -3.907968      6.972544
  C      -7.552151     -5.283787      6.749994
  C      -8.106505     -6.106368      7.723795
  C      -8.494255     -5.598303      8.980006
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  C      -8.860075     -7.846198     10.045805
  C      -9.460217     -8.663825     11.001084
  C     -10.343733     -8.124650     11.938763
  C     -10.619609     -6.755672     11.905549
  C     -10.020514     -5.937911     10.949248
  C      -8.271405     -4.227991      9.212436
  C      -7.719506     -3.405982      8.231387
  C      -1.545428     -4.601875      6.987467
  C      -3.074300     -4.472251      6.900415
  C      -3.805528     -4.981369      8.173246
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  C      -4.047033     -6.617012     10.067463
  C      -4.224695     -5.836771     11.219611
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  C      -7.741225     -9.636885     14.563631
  C      -8.493682     -8.688403     15.261124
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  C      -5.605028     -8.237212     11.004711
  C      -4.755441     -7.822651      9.980691
  H       0.257980     -3.306336      2.218966
  H       0.009478     -1.809419      1.290175
  H      -0.418885     -3.373311      0.570581
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  H      -4.807887      0.334093      1.955530
  H      -6.827329      1.267284      0.896818
  H      -6.218596      2.808872     -3.280137
  H      -8.267468      3.685073     -4.356704
  H     -10.513930      3.098313     -3.445037
  H     -10.681072      1.608926     -1.450785
  H      -8.632553      0.706518     -0.395141
  H      -4.956642      0.916484     -2.968512
  H      -2.925218      0.005155     -1.899295
  H      -8.255182     -3.140203      1.910866
  H      -6.865107     -2.237971      1.247874
  H      -8.047092     -1.424802      2.304624
  H      -6.045145     -1.835245      3.594106
  H      -8.098216     -3.930836      4.441665
  H      -8.337983     -2.199147      4.659081
  H      -6.610750     -2.022207      6.298184
  H      -5.752741     -3.443422      5.644414
  H      -7.267693     -5.713141      5.785773
  H      -8.271469     -7.161065      7.496344
  H      -8.146831     -8.279227      9.343975
  H      -9.220486     -9.728527     11.027023
  H     -10.800007     -8.762046     12.697230
  H     -11.310866     -6.320671     12.630129
  H     -10.270750     -4.876039     10.921556
  H      -8.520724     -3.797907     10.187771
  H      -7.562173     -2.345590      8.446528
  H      -1.085489     -4.136771      6.103159
  H      -1.152228     -4.105875      7.888748
  H      -1.224573     -5.652795      7.020186
  H      -3.297530     -3.393444      6.848709
  H      -3.905782     -4.137456      8.875153
  H      -4.833569     -5.255955      7.889189
  H      -2.189858     -5.822616      9.352423
  H      -2.948892     -6.992960      8.272293
  H      -3.673842     -4.898090     11.320578
  H      -5.185434     -5.622073     13.133132
  H      -6.263074     -9.981601     13.034567
  H      -7.834425    -10.696747     14.808419
  H      -9.184402     -9.002404     16.045596
  H      -8.950181     -6.586584     15.470794
  H      -7.405115     -5.878221     13.673976
  H      -6.159391     -9.171043     10.901213
  H      -4.640094     -8.444360      9.089090
  N      -3.646345     -1.845969      4.748030
  H      -4.250828     -1.595946      5.538525
  H      -3.871447     -1.183469      3.999075
  H      -2.687532     -1.623683      5.033584
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611597558847
  N      -2.370853     -3.921817      2.645183
  C      -2.210313     -5.099997      1.781775
  C      -2.742830     -6.328958      2.508122
  N      -4.054793     -6.021911      3.142116
  C      -5.160783     -5.995075      2.146043
  C      -6.287029     -5.084991      2.620212
  N      -5.710778     -3.838933      3.122318
  Mo     -3.891501     -4.019162      3.941091
  N      -3.618634     -5.022735      5.650522
  C      -3.575445     -6.476601      5.530846
  C      -4.360573     -6.906432      4.295265
  H      -4.041960     -6.975915      6.401500
  H      -2.535593     -6.864115      5.477760
  H      -5.435071     -6.798736      4.497451
  H      -4.161812     -7.965633      4.042351
  H      -6.961920     -4.924146      1.758276
  H      -6.899824     -5.603599      3.388108
  H      -4.740875     -5.586783      1.216508
  H      -5.521587     -7.019765      1.940277
  H      -1.150696     -5.297854      1.532408
  H      -2.729541     -4.980825      0.805749
  H      -2.053875     -6.594586      3.322521
  H      -2.824442     -7.196634      1.825804
  C      -0.404451     -2.818899      1.495676
  C      -1.810517     -2.679419      2.091230
  C      -2.799559     -2.032517      1.102635
  C      -2.507939     -0.563608      0.755011
  C      -3.703709      0.089246      0.115116
  C      -4.804740      0.474552      0.895857
  C      -5.956498      0.997525      0.316866
  C      -6.055665      1.160809     -1.076984
  C      -7.285179      1.701399     -1.695552
  C      -7.223897      2.521144     -2.836984
  C      -8.385139      3.026676     -3.420307
  C      -9.636199      2.724276     -2.876473
  C      -9.713397      1.910811     -1.743061
  C      -8.552036      1.405448     -1.159967
  C      -4.948706      0.787580     -1.858092
  C      -3.798133      0.261532     -1.271920
  C      -7.497293     -2.398364      2.100550
  C      -6.657543     -2.743674      3.337439
  C      -7.560988     -2.993696      4.566372
  C      -6.764624     -3.046203      5.880334
  C      -7.359512     -3.912473      6.948750
  C      -7.543836     -5.290014      6.730616
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  C      -8.489972     -5.602061      8.959124
  C      -9.120840     -6.466516      9.977229
  C      -8.850816     -7.847197     10.032750
  C      -9.455187     -8.663756     10.986225
  C     -10.349006     -8.125052     11.914418
  C     -10.630753     -6.757500     11.873652
  C     -10.027760     -5.941022     10.918794
  C      -8.273933     -4.230003      9.187963
  C      -7.724344     -3.408357      8.205539
  C      -1.550004     -4.581993      6.990664
  C      -3.078937     -4.462397      6.893643
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  C      -3.165569     -6.125356      8.947430
  C      -4.053612     -6.593645     10.069647
  C      -4.247379     -5.803907     11.212647
  C      -5.106259     -6.207099     12.231446
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  C      -8.508122     -8.663477     15.257211
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  C      -5.598266     -8.222023     11.013676
  C      -4.747352     -7.808095      9.990761
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  H      -1.721033     -1.981589      2.944250
  H      -3.800372     -2.093138      1.563319
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  H      -1.634863     -0.486309      0.089296
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  H      -4.755849      0.364451      1.983110
  H      -6.787564      1.305831      0.953874
  H      -6.250549      2.784048     -3.255213
  H      -8.312424      3.668067     -4.300651
  H     -10.544974      3.119658     -3.333119
  H     -10.685880      1.659926     -1.315272
  H      -8.625038      0.748293     -0.291235
  H      -5.002436      0.884006     -2.944134
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  H      -8.039682     -1.454789      2.263119
  H      -6.042128     -1.853223      3.561277
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  H      -5.751998     -3.443065      5.624560
  H      -7.254437     -5.721120      5.768670
  H      -8.254268     -7.168911      7.482293
  H      -8.129273     -8.279220      9.338652
  H      -9.211293     -9.727364     11.018603
  H     -10.808472     -8.761673     12.671592
  H     -11.330095     -6.322575     12.590466
  H     -10.282682     -4.880441     10.884346
  H      -8.527558     -3.798304     10.161388
  H      -7.572961     -2.346471      8.417479
  H      -1.087681     -4.118450      6.106759
  H      -1.165017     -4.078822      7.891570
  H      -1.221874     -5.630336      7.031171
  H      -3.308785     -3.385340      6.834657
  H      -3.927281     -4.121394      8.860400
  H      -4.839280     -5.253636      7.875895
  H      -2.199750     -5.789458      9.358348
  H      -2.943458     -6.972738      8.282206
  H      -3.708535     -4.857634     11.307085
  H      -5.222338     -5.580987     13.118081
  H      -6.255178     -9.954198     13.051901
  H      -7.829612    -10.669445     14.823206
  H      -9.199891     -8.977376     16.040790
  H      -8.983810     -6.564195     15.448352
  H      -7.436407     -5.856417     13.653105
  H      -6.142500     -9.162429     10.915878
  H      -4.619758     -8.437689      9.106355
  N      -3.645480     -1.851292      4.722541
  H      -4.253729     -1.593784      5.507836
  H      -3.863691     -1.192521      3.968180
  H      -2.687714     -1.630040      5.012515
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611609494098
  N      -2.376145     -3.915951      2.648389
  C      -2.217537     -5.094320      1.784423
  C      -2.751875     -6.323209      2.510036
  N      -4.063024     -6.014450      3.145240
  C      -5.169576     -5.986901      2.149597
  C      -6.294731     -5.075798      2.624564
  N      -5.716920     -3.829749      3.125445
  Mo     -3.897894     -4.011379      3.943243
  N      -3.629257     -5.014224      5.654243
  C      -3.584304     -6.468117      5.534335
  C      -4.368566     -6.899064      4.298521
  H      -4.050338     -6.967884      6.404788
  H      -2.544118     -6.855039      5.480884
  H      -5.443212     -6.791802      4.500662
  H      -4.169457     -7.958220      4.046034
  H      -6.971558     -4.914795      1.764321
  H      -6.905702     -5.594197      3.394095
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  H      -5.531013     -7.011288      1.943692
  H      -1.158214     -5.293771      1.535069
  H      -2.736430     -4.973824      0.808390
  H      -2.062400     -6.590892      3.323373
  H      -2.835888     -7.190283      1.827331
  C      -0.405428     -2.817271      1.502085
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  C      -2.797685     -2.024713      1.106585
  C      -2.503373     -0.555713      0.760421
  C      -3.696593      0.095255      0.114209
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  C      -6.047741      1.155728     -1.089759
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  C      -8.376048      2.989677     -3.459307
  C      -9.626878      2.702980     -2.906348
  C      -9.704104      1.910388     -1.758184
  C      -8.543211      1.410202     -1.169736
  C      -4.943883      0.765607     -1.867250
  C      -3.793960      0.244897     -1.275404
  C      -7.502400     -2.386892      2.104815
  C      -6.662540     -2.733559      3.341260
  C      -7.566095     -2.983346      4.570203
  C      -6.769287     -3.038823      5.883195
  C      -7.362220     -3.904972      6.952796
  C      -7.556287     -5.280635      6.731614
  C      -8.104905     -6.103197      7.708937
  C      -8.484937     -5.595119      8.967191
  C      -9.114373     -6.459665      9.986011
  C      -8.853172     -7.842223     10.034392
  C      -9.458858     -8.659002     10.986847
  C     -10.344694     -8.118514     11.921706
  C     -10.616372     -6.748679     11.889229
  C     -10.012427     -5.932064     10.934921
  C      -8.258063     -4.225304      9.199343
  C      -7.712501     -3.403377      8.214979
  C      -1.564227     -4.561765      6.995603
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  C      -3.170039     -6.125310      8.945070
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  H       0.265650     -3.325163      2.210451
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  H      -4.742203      0.406107      1.980178
  H      -6.773673      1.337555      0.940112
  H      -6.242191      2.740877     -3.296245
  H      -8.303190      3.614738     -4.351325
  H     -10.535278      3.094276     -3.367254
  H     -10.676378      1.671914     -1.322855
  H      -8.616732      0.769197     -0.289011
  H      -4.999652      0.844561     -2.954630
  H      -2.957351     -0.066782     -1.905892
  H      -8.253870     -3.160502      1.887663
  H      -6.861109     -2.266926      1.219618
  H      -8.042792     -1.442215      2.267713
  H      -6.045507     -1.844328      3.565343
  H      -8.101731     -3.934306      4.419353
  H      -8.341848     -2.202106      4.629731
  H      -6.620555     -2.018258      6.273848
  H      -5.757700     -3.438469      5.626897
  H      -7.276879     -5.710298      5.766089
  H      -8.270584     -7.158234      7.483360
  H      -8.137026     -8.275955      9.335719
  H      -9.222487     -9.724476     11.013253
  H     -10.805201     -8.755590     12.677850
  H     -11.308122     -6.311783     12.612192
  H     -10.259524     -4.869414     10.906964
  H      -8.499862     -3.796057     10.176699
  H      -7.552297     -2.343297      8.429560
  H      -1.105291     -4.090087      6.114182
  H      -1.182369     -4.061015      7.899207
  H      -1.228736     -5.608010      7.030011
  H      -3.332224     -3.377689      6.842603
  H      -3.940247     -4.123998      8.868834
  H      -4.849579     -5.255125      7.881105
  H      -2.204129     -5.788168      9.354797
  H      -2.947208     -6.968939      8.275349
  H      -3.703862     -4.872617     11.314751
  H      -5.212390     -5.606249     13.125823
  H      -6.256062     -9.978400     13.032984
  H      -7.829378    -10.701139     14.802220
  H      -9.190346     -9.013154     16.035899
  H      -8.966595     -6.596446     15.461178
  H      -7.421460     -5.880986     13.667062
  H      -6.141995     -9.173215     10.903888
  H      -4.622932     -8.439436      9.095423
  N      -3.647916     -1.844618      4.727243
  H      -4.254315     -1.584564      5.513280
  H      -3.861810     -1.182380      3.974667
  H      -2.688807     -1.630130      5.017948
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611616375163
  N      -2.369105     -3.918545      2.646819
  C      -2.212766     -5.097692      1.783425
  C      -2.748354     -6.325781      2.509809
  N      -4.059004     -6.014790      3.145157
  C      -5.165705     -5.987764      2.149663
  C      -6.289805     -5.074588      2.623295
  N      -5.710382     -3.828404      3.122331
  Mo     -3.891878     -4.010515      3.941077
  N      -3.625323     -5.011822      5.653559
  C      -3.580197     -6.465833      5.534735
  C      -4.364879     -6.897941      4.299484
  H      -4.045802     -6.965018      6.405695
  H      -2.539999     -6.852658      5.480570
  H      -5.439249     -6.788970      4.502619
  H      -4.166959     -7.957609      4.048570
  H      -6.966947     -4.913855      1.763361
  H      -6.900522     -5.591483      3.394081
  H      -4.745768     -5.580996      1.219359
  H      -5.528610     -7.011911      1.945380
  H      -1.154075     -5.298952      1.532965
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  H      -2.058552     -6.593792      3.322783
  H      -2.833358     -7.192837      1.827282
  C      -0.399153     -2.823633      1.494639
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  C      -2.791168     -2.025898      1.107847
  C      -2.496914     -0.557021      0.760806
  C      -3.693474      0.092443      0.119310
  C      -4.784102      0.502416      0.901990
  C      -5.939746      1.016455      0.322200
  C      -6.053053      1.146458     -1.074046
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  C      -7.233773      2.468440     -2.854965
  C      -8.398870      2.965342     -3.438135
  C      -9.645579      2.683281     -2.873402
  C      -9.714101      1.898577     -1.719195
  C      -8.548804      1.401743     -1.136480
  C      -4.955730      0.749194     -1.857313
  C      -3.801672      0.231636     -1.270705
  C      -7.492436     -2.383249      2.098361
  C      -6.654413     -2.730270      3.335939
  C      -7.559520     -2.976920      4.564382
  C      -6.764175     -3.031939      5.878014
  C      -7.357983     -3.897738      6.947431
  C      -7.553346     -5.273153      6.725609
  C      -8.103731     -6.095469      7.702173
  C      -8.484412     -5.587290      8.960299
  C      -9.115766     -6.452242      9.977559
  C      -8.854284     -7.834748     10.025768
  C      -9.461778     -8.652322     10.976447
  C     -10.349861     -8.112597     11.909667
  C     -10.621567     -6.742700     11.877699
  C     -10.015589     -5.925179     10.925241
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  C      -1.562092     -4.558519      6.997640
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  C      -3.170670     -6.121067      8.945149
  C      -4.056130     -6.596913     10.066297
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  C      -6.867818     -9.233884     13.548462
  C      -7.750071     -9.640682     14.548552
  C      -8.509264     -8.695943     15.243920
  C      -8.375696     -7.341904     14.928054
  C      -7.494221     -6.936529     13.927359
  C      -5.600502     -8.230968     11.001060
  C      -4.750506     -7.810387      9.979974
  H       0.273432     -3.332770      2.200746
  H       0.029090     -1.835217      1.271687
  H      -0.411885     -3.397141      0.555587
  H      -1.708244     -1.982112      2.947672
  H      -3.791468     -2.083127      1.570418
  H      -2.851253     -2.619226      0.179756
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  H      -4.723779      0.418812      1.991133
  H      -6.762525      1.344629      0.960159
  H      -6.264026      2.716558     -3.290412
  H      -8.332594      3.584270     -4.334953
  H     -10.557377      3.071875     -3.329895
  H     -10.683034      1.663586     -1.274576
  H      -8.616114      0.767089     -0.250634
  H      -5.019697      0.820038     -2.944828
  H      -2.970403     -0.085775     -1.905423
  H      -8.244968     -3.156000      1.881549
  H      -6.850112     -2.265417      1.213585
  H      -8.031301     -1.437484      2.259951
  H      -6.035993     -1.841900      3.559657
  H      -8.096761     -3.927044      4.413896
  H      -8.333818     -2.194038      4.621683
  H      -6.616026     -2.011280      6.268696
  H      -5.752329     -3.431791      5.622785
  H      -7.273199     -5.702811      5.760293
  H      -8.270105     -7.150292      7.476144
  H      -8.136083     -8.267920      9.328868
  H      -9.225071     -9.717725     11.002656
  H     -10.812371     -8.750373     12.664039
  H     -11.314646     -6.306353     12.599731
  H     -10.262346     -4.862415     10.897879
  H      -8.499026     -3.788626     10.170432
  H      -7.548056     -2.336219      8.424464
  H      -1.101795     -4.087933      6.116325
  H      -1.181234     -4.057152      7.901311
  H      -1.227778     -5.605141      7.033217
  H      -3.329759     -3.374263      6.840723
  H      -3.940585     -4.119301      8.867410
  H      -4.848600     -5.250554      7.878712
  H      -2.205081     -5.784477      9.356042
  H      -2.947892     -6.964909      8.275646
  H      -3.707048     -4.870375     11.316286
  H      -5.217658     -5.606157     13.124605
  H      -6.264048     -9.977847     13.025465
  H      -7.840034    -10.701169     14.791965
  H      -9.201298     -9.013407     16.025873
  H      -8.975248     -6.596282     15.453748
  H      -7.427542     -5.880046     13.662345
  H      -6.145189     -9.170593     10.897048
  H      -4.624178     -8.434291      9.091338
  N      -3.639921     -1.843095      4.722993
  H      -4.246021     -1.580843      5.508582
  H      -3.851710     -1.180622      3.970031
  H      -2.680518     -1.630833      5.014353
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611621691356
  N      -2.368334     -3.919279      2.647014
  C      -2.213235     -5.098753      1.784087
  C      -2.749503     -6.326274      2.510846
  N      -4.060023     -6.014205      3.145808
  C      -5.166594     -5.987930      2.150356
  C      -6.290305     -5.073960      2.623150
  N      -5.710333     -3.827732      3.121101
  Mo     -3.892143     -4.009182      3.940608
  N      -3.626252     -5.009673      5.653855
  C      -3.580651     -6.463570      5.535391
  C      -4.366078     -6.896273      4.300775
  H      -4.045560     -6.962738      6.406688
  H      -2.540332     -6.849852      5.480164
  H      -5.440122     -6.785896      4.504991
  H      -4.168995     -7.956291      4.050927
  H      -6.967529     -4.913341      1.763312
  H      -6.900785     -5.590105      3.394630
  H      -4.746693     -5.582196      1.219603
  H      -5.530301     -7.012017      1.947319
  H      -1.155006     -5.301123      1.532738
  H      -2.734647     -4.978027      0.809366
  H      -2.059785     -6.594204      3.323904
  H      -2.834474     -7.193212      1.828220
  C      -0.398194     -2.827878      1.491472
  C      -1.800398     -2.679862      2.093662
  C      -2.788898     -2.024538      1.109884
  C      -2.491933     -0.556350      0.761755
  C      -3.688809      0.093031      0.120831
  C      -4.773510      0.514348      0.905580
  C      -5.930547      1.027159      0.327364
  C      -6.051254      1.144059     -1.069334
  C      -7.286395      1.672835     -1.686118
  C      -7.238532      2.453086     -2.855642
  C      -8.405697      2.947989     -3.436488
  C      -9.649914      2.674541     -2.862023
  C      -9.713781      1.900316     -1.700459
  C      -8.546409      1.405522     -1.120062
  C      -4.959654      0.735658     -1.854941
  C      -3.804100      0.219635     -1.269892
  C      -7.490727     -2.381835      2.095147
  C      -6.653750     -2.728882      3.333418
  C      -7.559541     -2.974433      4.561530
  C      -6.764948     -3.028031      5.875584
  C      -7.358541     -3.894103      6.944973
  C      -7.553027     -5.269639      6.722780
  C      -8.103307     -6.092487      7.698830
  C      -8.485013     -5.584671      8.956892
  C      -9.115688     -6.450919      9.973455
  C      -8.851048     -7.832876     10.021686
  C      -9.457445     -8.652019     10.971752
  C     -10.347744     -8.114427     11.904082
  C     -10.622631     -6.745154     11.872086
  C     -10.017406     -5.925903     10.920551
  C      -8.258770     -4.214977      9.189939
  C      -7.710939     -3.392846      8.206712
  C      -1.563406     -4.555611      6.998081
  C      -3.093224     -4.446725      6.898608
  C      -3.826306     -4.960148      8.169065
  C      -3.171141     -6.117000      8.946293
  C      -4.057222     -6.593663     10.066643
  C      -4.247787     -5.814258     11.217591
  C      -5.105488     -6.226142     12.233842
  C      -5.803936     -7.443535     12.144933
  C      -6.725811     -7.876038     13.216348
  C      -6.869505     -9.235709     13.545059
  C      -7.751431     -9.643452     14.545045
  C      -8.509963     -8.699330     15.242071
  C      -8.376095     -7.344933     14.927794
  C      -7.495029     -6.938681     13.927052
  C      -5.602635     -8.228936     10.998342
  C      -4.752300     -7.806677      9.978027
  H       0.275053     -3.338450      2.195920
  H       0.031092     -1.839951      1.268285
  H      -0.414105     -3.400831      0.552154
  H      -1.701997     -1.984283      2.947643
  H      -3.788344     -2.079032      1.574600
  H      -2.852421     -2.617760      0.181943
  H      -1.618639     -0.482506      0.095869
  H      -2.232660     -0.018913      1.691624
  H      -4.707313      0.440722      1.995084
  H      -6.748554      1.364151      0.966846
  H      -6.270846      2.694619     -3.299313
  H      -8.342823      3.558753     -4.339125
  H     -10.563281      3.061521     -3.316731
  H     -10.680708      1.671751     -1.248191
  H      -8.610654      0.779129     -0.228125
  H      -5.029121      0.796504     -2.942722
  H      -2.977453     -0.106582     -1.906172
  H      -8.242848     -3.154965      1.878047
  H      -6.847819     -2.263890      1.210849
  H      -8.029922     -1.436240      2.256421
  H      -6.035189     -1.840616      3.557192
  H      -8.097278     -3.924293      4.411504
  H      -8.333250     -2.190783      4.616907
  H      -6.618713     -2.007064      6.266145
  H      -5.752472     -3.426765      5.620955
  H      -7.272105     -5.698879      5.757531
  H      -8.269305     -7.147232      7.472302
  H      -8.131270     -8.264393      9.325429
  H      -9.217982     -9.716782     10.998064
  H     -10.809831     -8.753405     12.657704
  H     -11.317514     -6.310670     12.593505
  H     -10.266480     -4.863687     10.893213
  H      -8.502805     -3.786128     10.167055
  H      -7.550998     -2.332808      8.421866
  H      -1.102912     -4.086029      6.116349
  H      -1.182533     -4.053660      7.901389
  H      -1.230095     -5.602559      7.034247
  H      -3.331223     -3.371382      6.840152
  H      -3.941829     -4.115311      8.867458
  H      -4.849419     -5.247422      7.879391
  H      -2.205903     -5.779962      9.357499
  H      -2.948206     -6.960983      8.277016
  H      -3.706980     -4.869942     11.320264
  H      -5.217764     -5.608633     13.127017
  H      -6.266308     -9.979374     13.020956
  H      -7.841501    -10.704200     14.787259
  H      -9.201700     -9.017548     16.023978
  H      -8.975125     -6.599766     15.454725
  H      -7.427988     -5.881781     13.663789
  H      -6.146663     -9.168775     10.892665
  H      -4.625915     -8.428913      9.088260
  N      -3.638942     -1.841414      4.721294
  H      -4.244093     -1.577890      5.507197
  H      -3.849686     -1.178337      3.968597
  H      -2.679048     -1.631194      5.012458
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611623569352
  N      -2.366014     -3.918977      2.648816
  C      -2.211989     -5.098262      1.785676
  C      -2.749787     -6.325327      2.511938
  N      -4.060437     -6.012154      3.145981
  C      -5.166404     -5.984837      2.150001
  C      -6.289395     -5.069650      2.622102
  N      -5.708327     -3.824193      3.120403
  Mo     -3.890917     -4.007296      3.941419
  N      -3.625935     -5.008648      5.654466
  C      -3.581906     -6.462449      5.535493
  C      -4.367971     -6.893786      4.300823
  H      -4.047334     -6.961514      6.406599
  H      -2.541962     -6.849696      5.480016
  H      -5.441794     -6.781675      4.505082
  H      -4.172330     -7.954100      4.050990
  H      -6.965702     -4.908097      1.761710
  H      -6.901120     -5.584991      3.393110
  H      -4.745630     -5.579875      1.219328
  H      -5.531288     -7.008559      1.947154
  H      -1.154030     -5.301767      1.534188
  H      -2.733501     -4.976791      0.811069
  H      -2.060990     -6.594021      3.325515
  H      -2.834905     -7.191943      1.828910
  C      -0.396133     -2.828184      1.491616
  C      -1.797679     -2.679787      2.095322
  C      -2.787019     -2.023830      1.112884
  C      -2.490970     -0.555306      0.765492
  C      -3.688553      0.092562      0.124403
  C      -4.771872      0.516644      0.909518
  C      -5.930064      1.027104      0.331457
  C      -6.053239      1.138659     -1.065437
  C      -7.289797      1.664651     -1.681886
  C      -7.244624      2.440546     -2.854384
  C      -8.413215      2.932764     -3.434697
  C      -9.656141      2.660888     -2.856725
  C      -9.717313      1.890861     -1.692239
  C      -8.548535      1.398764     -1.112352
  C      -4.962967      0.727615     -1.851492
  C      -3.806295      0.213946     -1.266596
  C      -7.485995     -2.375617      2.093603
  C      -6.650385     -2.724157      3.332374
  C      -7.557128     -2.968698      4.560028
  C      -6.763263     -3.023562      5.874517
  C      -7.358258     -3.889763      6.943103
  C      -7.554714     -5.264883      6.719687
  C      -8.105789     -6.087892      7.695087
  C      -8.486357     -5.580679      8.953800
  C      -9.116908     -6.447136      9.970281
  C      -8.853413     -7.829409     10.017014
  C      -9.458874     -8.648696     10.967570
  C     -10.347212     -8.110965     11.901665
  C     -10.621266     -6.741511     11.870858
  C     -10.016875     -5.922058     10.918997
  C      -8.258556     -4.211466      9.187893
  C      -7.709927     -3.389148      8.205213
  C      -1.561932     -4.557072      6.997610
  C      -3.091764     -4.446639      6.899179
  C      -3.824397     -4.960179      8.169710
  C      -3.169949     -6.118091      8.946007
  C      -4.056632     -6.594974     10.065771
  C      -4.244962     -5.817749     11.218510
  C      -5.103380     -6.229861     12.234041
  C      -5.804676     -7.445354     12.142719
  C      -6.727039     -7.878178     13.213561
  C      -6.872855     -9.238079     13.540201
  C      -7.755249     -9.645931     14.539723
  C      -8.512211     -8.701690     15.238306
  C      -8.376315     -7.347025     14.926015
  C      -7.494737     -6.940679     13.925724
  C      -5.605701     -8.228758     10.994326
  C      -4.754704     -7.806155      9.974660
  H       0.277775     -3.339464      2.194903
  H       0.033242     -1.840208      1.268800
  H      -0.413238     -3.400377      0.551858
  H      -1.697886     -1.984444      2.949369
  H      -3.786085     -2.078761      1.578353
  H      -2.851188     -2.616331      0.184516
  H      -1.617399     -0.480480      0.100078
  H      -2.232885     -0.017945      1.695693
  H      -4.703699      0.446911      1.999184
  H      -6.746896      1.366491      0.971156
  H      -6.278012      2.680831     -3.301075
  H      -8.352358      3.540263     -4.339671
  H     -10.570586      3.045810     -3.311011
  H     -10.683204      1.663356     -1.237233
  H      -8.610825      0.775590     -0.218035
  H      -5.034291      0.784399     -2.939369
  H      -2.980757     -0.114560     -1.903133
  H      -8.238546     -3.148036      1.875450
  H      -6.842252     -2.257585      1.209916
  H      -8.024624     -1.429718      2.254992
  H      -6.030953     -1.836622      3.556736
  H      -8.096616     -3.917478      4.409729
  H      -8.329323     -2.183481      4.614765
  H      -6.616842     -2.002912      6.265791
  H      -5.750783     -3.422616      5.620187
  H      -7.274793     -5.693543      5.753904
  H      -8.273576     -7.142135      7.467523
  H      -8.135522     -8.261135      9.318958
  H      -9.220048     -9.713624     10.992801
  H     -10.808528     -8.749999     12.655720
  H     -11.314906     -6.307147     12.593546
  H     -10.265218     -4.859649     10.892664
  H      -8.502084     -3.783149     10.165427
  H      -7.548710     -2.329476      8.421231
  H      -1.101413     -4.087987      6.115635
  H      -1.180072     -4.055601      7.900764
  H      -1.229889     -5.604437      7.033426
  H      -3.328813     -3.371053      6.841434
  H      -3.938667     -4.115607      8.868658
  H      -4.847957     -5.246333      7.880471
  H      -2.204490     -5.782047      9.357441
  H      -2.947746     -6.961839      8.276159
  H      -3.701872     -4.874948     11.323130
  H      -5.213968     -5.614093     13.128639
  H      -6.271061     -9.981958     13.014776
  H      -7.846857    -10.706897     14.780402
  H      -9.204367     -9.020034     16.019787
  H      -8.974138     -6.601712     15.454104
  H      -7.426063     -5.883465     13.664151
  H      -6.151758     -9.167166     10.886637
  H      -4.630176     -8.426493      9.083311
  N      -3.634938     -1.840021      4.722387
  H      -4.238656     -1.576064      5.509262
  H      -3.845488     -1.175867      3.970566
  H      -2.674371     -1.631548      5.012607
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611624835907
  N      -2.366432     -3.918809      2.650402
  C      -2.212297     -5.098067      1.787442
  C      -2.750870     -6.324787      2.513593
  N      -4.061996     -6.011402      3.146450
  C      -5.167287     -5.984230      2.149794
  C      -6.290406     -5.068636      2.620906
  N      -5.709402     -3.823306      3.119267
  Mo     -3.892617     -4.006403      3.941698
  N      -3.627569     -5.007582      5.654825
  C      -3.584579     -6.461420      5.536281
  C      -4.370483     -6.892504      4.301430
  H      -4.050819     -6.959936      6.407300
  H      -2.544859     -6.849380      5.481532
  H      -5.444308     -6.779790      4.505126
  H      -4.175203     -7.953006      4.051928
  H      -6.965831     -4.907048      1.759796
  H      -6.903128     -5.583485      3.391425
  H      -4.745892     -5.579973      1.219120
  H      -5.532291     -7.008014      1.947379
  H      -1.154279     -5.301910      1.536418
  H      -2.733348     -4.976600      0.812564
  H      -2.062983     -6.593407      3.327954
  H      -2.835498     -7.191543      1.830656
  C      -0.395930     -2.828695      1.493544
  C      -1.797486     -2.679767      2.097159
  C      -2.786341     -2.023199      1.114696
  C      -2.489451     -0.554754      0.767624
  C      -3.686626      0.093286      0.126053
  C      -4.767659      0.522682      0.911332
  C      -5.926175      1.032351      0.333200
  C      -6.051813      1.137651     -1.063937
  C      -7.288999      1.662416     -1.680315
  C      -7.245349      2.432729     -2.856503
  C      -8.414593      2.923638     -3.436606
  C      -9.656572      2.655977     -2.854729
  C      -9.716218      1.891443     -1.686585
  C      -8.546816      1.400647     -1.106883
  C      -4.963692      0.721507     -1.850232
  C      -3.806746      0.208641     -1.265242
  C      -7.486222     -2.374412      2.091730
  C      -6.651146     -2.722990      3.330856
  C      -7.558377     -2.966949      4.558341
  C      -6.764783     -3.021957      5.873126
  C      -7.359777     -3.888786      6.941206
  C      -7.556601     -5.263769      6.717106
  C      -8.107292     -6.087240      7.692280
  C      -8.487078     -5.580681      8.951501
  C      -9.116932     -6.447380      9.968230
  C      -8.853681     -7.829735     10.014199
  C      -9.458113     -8.649129     10.965320
  C     -10.345195     -8.111450     11.900604
  C     -10.619267     -6.742012     11.870255
  C     -10.015907     -5.922462     10.917909
  C      -8.258934     -4.211661      9.186210
  C      -7.710748     -3.388854      8.203710
  C      -1.562677     -4.556082      6.996502
  C      -3.092606     -4.445626      6.899235
  C      -3.824417     -4.959402      8.170069
  C      -3.169257     -6.117148      8.946080
  C      -4.055658     -6.594590     10.065783
  C      -4.242420     -5.818751     11.219618
  C      -5.100936     -6.231116     12.234978
  C      -5.803773     -7.445515     12.142318
  C      -6.726103     -7.878748     13.213085
  C      -6.873002     -9.238870     13.538110
  C      -7.755216     -9.647123     14.537613
  C      -8.510985     -8.703077     15.237686
  C      -8.374149     -7.348165     14.926863
  C      -7.492676     -6.941409     13.926633
  C      -5.606427     -8.227654     10.992743
  C      -4.755427     -7.804715      9.973282
  H       0.277796     -3.340641      2.196490
  H       0.033920     -1.840789      1.271355
  H      -0.413178     -3.400318      0.553437
  H      -1.697306     -1.984515      2.951239
  H      -3.785538     -2.077555      1.579931
  H      -2.850695     -2.615400      0.186156
  H      -1.615353     -0.480138      0.102882
  H      -2.231937     -0.017552      1.698044
  H      -4.697439      0.457545      2.001158
  H      -6.741192      1.376091      0.972866
  H      -6.279428      2.669699     -3.306432
  H      -8.354883      3.526815     -4.344537
  H     -10.571498      3.039949     -3.308841
  H     -10.681396      1.667153     -1.228491
  H      -8.607963      0.781614     -0.209629
  H      -5.037025      0.773540     -2.938207
  H      -2.982970     -0.124075     -1.901864
  H      -8.238323     -3.147040      1.872854
  H      -6.842061     -2.255678      1.208465
  H      -8.025405     -1.428825      2.253118
  H      -6.031664     -1.835517      3.555340
  H      -8.098635     -3.915288      4.408246
  H      -8.329850     -2.180998      4.612598
  H      -6.619193     -2.001381      6.264838
  H      -5.751866     -3.420077      5.618900
  H      -7.277485     -5.691869      5.750852
  H      -8.275613     -7.141274      7.464128
  H      -8.137069     -8.261442      9.314808
  H      -9.219362     -9.714089     10.990021
  H     -10.805474     -8.750473     12.655292
  H     -11.312329     -6.307871     12.593628
  H     -10.264304     -4.860066     10.891888
  H      -8.502002     -3.783843     10.164089
  H      -7.549356     -2.329322      8.420248
  H      -1.102730     -4.087337      6.114057
  H      -1.180221     -4.054341      7.899253
  H      -1.230618     -5.603419      7.032407
  H      -3.329787     -3.370053      6.841848
  H      -3.938300     -4.114897      8.869154
  H      -4.848102     -5.245788      7.881558
  H      -2.204028     -5.780530      9.357539
  H      -2.946532     -6.960664      8.276111
  H      -3.698116     -4.876759     11.325224
  H      -5.210558     -5.616380     13.130399
  H      -6.272247     -9.982660     13.011376
  H      -7.847576    -10.708288     14.777105
  H      -9.203036     -9.021767     16.019110
  H      -8.971090     -6.602952     15.456072
  H      -7.423266     -5.883962     13.666233
  H      -6.153872     -9.165079     10.883840
  H      -4.632318     -8.423760      9.080839
  N      -3.635242     -1.839247      4.722301
  H      -4.237213     -1.575100      5.510446
  H      -3.846440     -1.174395      3.971271
  H      -2.673894     -1.632010      5.010844
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611625113064
  N      -2.366774     -3.917407      2.652626
  C      -2.212864     -5.096407      1.789387
  C      -2.752583     -6.322966      2.514932
  N      -4.064109     -6.009289      3.146685
  C      -5.168682     -5.981223      2.149350
  C      -6.291654     -5.065080      2.619985
  N      -5.710298     -3.820367      3.119175
  Mo     -3.894126     -4.004605      3.942705
  N      -3.629497     -5.006372      5.655450
  C      -3.588333     -6.460299      5.536761
  C      -4.373975     -6.890272      4.301376
  H      -4.055895     -6.958329      6.407359
  H      -2.549055     -6.849597      5.482970
  H      -5.447806     -6.776622      4.504374
  H      -4.179572     -7.950953      4.051778
  H      -6.966130     -4.902796      1.758235
  H      -6.905569     -5.579721      3.389675
  H      -4.746493     -5.577169      1.218966
  H      -5.534100     -7.004808      1.946628
  H      -1.154808     -5.300772      1.538830
  H      -2.733230     -4.974366      0.814210
  H      -2.065668     -6.592016      3.329969
  H      -2.836934     -7.189633      1.831825
  C      -0.395480     -2.827417      1.497048
  C      -1.797440     -2.678390      2.099781
  C      -2.785625     -2.021888      1.116648
  C      -2.488988     -0.553213      0.770368
  C      -3.685807      0.094111      0.127472
  C      -4.766620      0.525533      0.911879
  C      -5.925276      1.033651      0.332649
  C      -6.051135      1.135221     -1.064731
  C      -7.288681      1.657965     -1.682223
  C      -7.245642      2.425009     -2.860526
  C      -8.415262      2.913804     -3.441644
  C      -9.656921      2.647241     -2.858661
  C      -9.715949      1.885951     -1.688399
  C      -8.546195      1.397251     -1.107674
  C      -4.963150      0.717228     -1.850167
  C      -3.806104      0.205906     -1.264075
  C      -7.486240     -2.370133      2.092431
  C      -6.651399     -2.719690      3.331442
  C      -7.558837     -2.963609      4.558837
  C      -6.765137     -3.019348      5.873665
  C      -7.360043     -3.886834      6.941206
  C      -7.558074     -5.261503      6.716205
  C      -8.108543     -6.085336      7.691190
  C      -8.486787     -5.579557      8.951174
  C      -9.116522     -6.446211      9.968037
  C      -8.855412     -7.829012     10.012446
  C      -9.459677     -8.648223     10.963827
  C     -10.344462     -8.109931     11.900904
  C     -10.616572     -6.740084     11.871919
  C     -10.013453     -5.920761     10.919300
  C      -8.257172     -4.210940      9.186797
  C      -7.709383     -3.387726      8.204467
  C      -1.563119     -4.556318      6.995343
  C      -3.093107     -4.445377      6.899711
  C      -3.823995     -4.959832      8.170792
  C      -3.168502     -6.118405      8.945368
  C      -4.054463     -6.596595     10.065058
  C      -4.238099     -5.822971     11.220802
  C      -5.096755     -6.235457     12.236051
  C      -5.802694     -7.447813     12.141196
  C      -6.725073     -7.881349     13.211886
  C      -6.874385     -9.241848     13.534070
  C      -7.756479     -9.650495     14.533516
  C      -8.509751     -8.706475     15.236238
  C      -8.370582     -7.351179     14.928141
  C      -7.489161     -6.944005     13.928038
  C      -5.608495     -8.227814     10.989605
  C      -4.757477     -7.804677      9.970348
  H       0.277776     -3.339679      2.200197
  H       0.034705     -1.839528      1.275433
  H      -0.412163     -3.398749      0.556751
  H      -1.697766     -1.983078      2.953848
  H      -3.785209     -2.076611      1.581010
  H      -2.849028     -2.613636      0.187762
  H      -1.613890     -0.477809      0.107019
  H      -2.233222     -0.016062      1.701295
  H      -4.696164      0.462918      2.001838
  H      -6.740148      1.379180      0.971521
  H      -6.279939      2.661113     -3.311370
  H      -8.356035      3.514425     -4.351294
  H     -10.572125      3.029610     -3.313570
  H     -10.680890      1.662540     -1.229386
  H      -8.606771      0.780631     -0.208730
  H      -5.036751      0.766488     -2.938251
  H      -2.982452     -0.128435     -1.899999
  H      -8.237956     -3.142778      1.872419
  H      -6.841819     -2.250096      1.209543
  H      -8.025928     -1.424971      2.254636
  H      -6.031499     -1.832656      3.556490
  H      -8.099673     -3.911591      4.408640
  H      -8.329732     -2.177141      4.613338
  H      -6.619809     -1.998970      6.265944
  H      -5.751982     -3.416816      5.619102
  H      -7.280286     -5.689017      5.749313
  H      -8.277914     -7.139046      7.462293
  H      -8.140780     -8.261281      9.311376
  H      -9.222560     -9.713581     10.987255
  H     -10.804325     -8.748737     12.656014
  H     -11.308139     -6.305555     12.596492
  H     -10.260455     -4.858018     10.894307
  H      -8.498879     -3.783700     10.165260
  H      -7.546982     -2.328516      8.421801
  H      -1.103951     -4.087393      6.112592
  H      -1.179674     -4.054985      7.897899
  H      -1.231177     -5.603700      7.030555
  H      -3.330105     -3.369705      6.843402
  H      -3.936665     -4.115912      8.870768
  H      -4.848083     -5.245593      7.883197
  H      -2.203188     -5.782013      9.356814
  H      -2.945873     -6.961243      8.274522
  H      -3.691288     -4.882615     11.328014
  H      -5.204210     -5.622490     13.132942
  H      -6.275634     -9.985658     13.005098
  H      -7.850706    -10.711984     14.770819
  H      -9.201712     -9.025483     16.017608
  H      -8.965595     -6.605914     15.459439
  H      -7.417944     -5.886163     13.669747
  H      -6.158707     -9.163377     10.878917
  H      -4.636952     -8.421740      9.076182
  N      -3.634394     -1.838211      4.724132
  H      -4.233396     -1.574780      5.514761
  H      -3.847745     -1.172232      3.974706
  H      -2.671824     -1.632206      5.009471
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611626687572
  N      -2.367324     -3.916153      2.654560
  C      -2.213397     -5.095118      1.791284
  C      -2.754012     -6.321549      2.516419
  N      -4.065965     -6.007717      3.147135
  C      -5.169837     -5.979143      2.149116
  C      -6.292880     -5.062632      2.619094
  N      -5.711448     -3.818259      3.118865
  Mo     -3.895826     -4.003111      3.943433
  N      -3.631653     -5.004950      5.656034
  C      -3.591966     -6.459039      5.537608
  C      -4.376927     -6.888533      4.301644
  H      -4.060941     -6.956371      6.407841
  H      -2.553059     -6.849518      5.485134
  H      -5.450861     -6.774387      4.503817
  H      -4.183009     -7.949359      4.052203
  H      -6.966554     -4.900047      1.756761
  H      -6.907701     -5.577163      3.388134
  H      -4.746931     -5.575177      1.219020
  H      -5.535403     -7.002613      1.946079
  H      -1.155238     -5.299872      1.541358
  H      -2.732953     -4.972748      0.815725
  H      -2.067841     -6.590746      3.332041
  H      -2.837985     -7.188294      1.833353
  C      -0.395151     -2.826511      1.500363
  C      -1.797568     -2.677234      2.102005
  C      -2.784918     -2.020836      1.117981
  C      -2.488378     -0.552003      0.772271
  C      -3.684912      0.094803      0.128350
  C      -4.765816      0.527273      0.912024
  C      -5.924532      1.034231      0.331886
  C      -6.050285      1.133484     -1.065662
  C      -7.288068      1.654567     -1.684135
  C      -7.245338      2.419796     -2.863608
  C      -8.415213      2.906808     -3.445715
  C      -9.656761      2.640221     -2.862548
  C      -9.715477      1.880758     -1.691096
  C      -8.545482      1.393829     -1.109385
  C      -4.962125      0.714619     -1.850361
  C      -3.805026      0.204468     -1.263370
  C      -7.487108     -2.367435      2.092817
  C      -6.652200     -2.717409      3.331667
  C      -7.559624     -2.961208      4.559124
  C      -6.765775     -3.016772      5.873961
  C      -7.359964     -3.884905      6.941284
  C      -7.558935     -5.259322      6.715698
  C      -8.109018     -6.083421      7.690715
  C      -8.485790     -5.578260      8.951356
  C      -9.115581     -6.444794      9.968290
  C      -8.856907     -7.828079     10.011169
  C      -9.461360     -8.647047     10.962628
  C     -10.343914     -8.108038     11.901386
  C     -10.613666     -6.737685     11.873883
  C     -10.010435     -5.918650     10.921118
  C      -8.254815     -4.209958      9.187662
  C      -7.707613     -3.386447      8.205315
  C      -1.564174     -4.555741      6.994593
  C      -3.094188     -4.444674      6.900187
  C      -3.824333     -4.959798      8.171456
  C      -3.168392     -6.119140      8.944579
  C      -4.053789     -6.598203     10.064306
  C      -4.234285     -5.826826     11.222013
  C      -5.092879     -6.239619     12.237262
  C      -5.801685     -7.450117     12.140279
  C      -6.723980     -7.884113     13.210916
  C      -6.875244     -9.245021     13.530424
  C      -7.757167     -9.654262     14.529790
  C      -8.508313     -8.710432     15.235000
  C      -8.367211     -7.354745     14.929515
  C      -7.485925     -6.946955     13.929551
  C      -5.610560     -8.227907     10.986675
  C      -4.759764     -7.804389      9.967487
  H       0.277449     -3.338901      2.204047
  H       0.035460     -1.838749      1.278990
  H      -0.411203     -3.397917      0.560102
  H      -1.698533     -1.981748      2.955972
  H      -3.784911     -2.075770      1.581449
  H      -2.847347     -2.612296      0.188859
  H      -1.612529     -0.476019      0.109973
  H      -2.233865     -0.014871      1.703556
  H      -4.695411      0.466151      2.002065
  H      -6.739559      1.380634      0.970088
  H      -6.279695      2.655919     -3.314569
  H      -8.356256      3.505985     -4.356334
  H     -10.572157      3.021182     -3.318252
  H     -10.680339      1.657398     -1.231896
  H      -8.605687      0.778542     -0.209502
  H      -5.035728      0.762188     -2.938521
  H      -2.981245     -0.130669     -1.898709
  H      -8.238387     -3.140296      1.872158
  H      -6.842619     -2.246424      1.210109
  H      -8.027353     -1.422687      2.255598
  H      -6.031982     -1.830665      3.556952
  H      -8.100350     -3.909288      4.409144
  H      -8.330513     -2.174782      4.613709
  H      -6.621168     -1.996385      6.266456
  H      -5.752157     -3.413113      5.619128
  H      -7.282331     -5.686428      5.748294
  H      -8.279104     -7.136911      7.461314
  H      -8.143994     -8.260978      9.308743
  H      -9.226188     -9.712867     10.984731
  H     -10.803767     -8.746636     12.656670
  H     -11.303611     -6.302572     12.599655
  H     -10.255712     -4.855483     10.897312
  H      -8.495035     -3.783150     10.166642
  H      -7.544308     -2.327499      8.423252
  H      -1.105764     -4.086543      6.111588
  H      -1.180029     -4.054641      7.896979
  H      -1.232068     -5.603084      7.029266
  H      -3.331173     -3.368948      6.844762
  H      -3.936070     -4.116507      8.872327
  H      -4.848733     -5.245054      7.884540
  H      -2.203017     -5.782874      9.355994
  H      -2.945796     -6.961222      8.272780
  H      -3.685067     -4.888051     11.330791
  H      -5.198084     -5.628506     13.135680
  H      -6.278132     -9.988665     12.999382
  H      -7.852964    -10.716079     14.764993
  H      -9.200114     -9.029887     16.016331
  H      -8.960553     -6.609581     15.462824
  H      -7.413173     -5.888725     13.673276
  H      -6.163313     -9.161766     10.874441
  H      -4.641676     -8.419523      9.071669
  N      -3.634132     -1.837355      4.725303
  H      -4.229404     -1.575001      5.519081
  H      -3.850984     -1.170505      3.977657
  H      -2.670151     -1.631939      5.006280
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611628682933
  N      -2.368253     -3.914258      2.657109
  C      -2.214357     -5.093295      1.793862
  C      -2.756197     -6.319576      2.518392
  N      -4.068601     -6.005392      3.147933
  C      -5.171534     -5.975852      2.149013
  C      -6.294586     -5.058925      2.618298
  N      -5.712949     -3.815038      3.118898
  Mo     -3.897993     -4.000943      3.944690
  N      -3.634788     -5.003040      5.657060
  C      -3.596957     -6.457321      5.538798
  C      -4.380976     -6.886167      4.302042
  H      -4.067748     -6.953796      6.408518
  H      -2.558537     -6.849310      5.487910
  H      -5.455058     -6.771465      4.503226
  H      -4.187647     -7.947133      4.052730
  H      -6.967402     -4.895849      1.755395
  H      -6.910327     -5.573460      3.386608
  H      -4.747622     -5.571652      1.219468
  H      -5.537390     -6.999051      1.945169
  H      -1.156086     -5.298665      1.544806
  H      -2.732864     -4.970437      0.817826
  H      -2.070819     -6.589108      3.334586
  H      -2.839845     -7.186334      1.835312
  C      -0.394992     -2.825209      1.504479
  C      -1.797973     -2.675562      2.104723
  C      -2.784336     -2.019468      1.119509
  C      -2.488123     -0.550456      0.774267
  C      -3.684340      0.095421      0.128801
  C      -4.766482      0.527261      0.911119
  C      -5.925057      1.032789      0.329443
  C      -6.049408      1.131141     -1.068287
  C      -7.287164      1.650208     -1.688484
  C      -7.244062      2.415157     -2.868124
  C      -8.413945      2.900025     -3.452015
  C      -9.655845      2.631515     -2.870480
  C      -9.714927      1.872376     -1.698830
  C      -8.544924      1.387587     -1.115350
  C      -4.959942      0.713077     -1.851603
  C      -3.802966      0.204383     -1.263099
  C      -7.488347     -2.363344      2.093950
  C      -6.653245     -2.713944      3.332478
  C      -7.560441     -2.957768      4.560061
  C      -6.766423     -3.012743      5.874832
  C      -7.359413     -3.881635      6.942097
  C      -7.559887     -5.255662      6.715700
  C      -8.109289     -6.080120      7.690850
  C      -8.483779     -5.575832      8.952478
  C      -9.113637     -6.442400      9.969321
  C      -8.858357     -7.826379     10.009768
  C      -9.463205     -8.645279     10.961023
  C     -10.342786     -8.105534     11.902157
  C     -10.609128     -6.734443     11.877172
  C     -10.005570     -5.915513     10.924520
  C      -8.250779     -4.207968      9.189750
  C      -7.704405     -3.384091      8.207315
  C      -1.566071     -4.555169      6.994243
  C      -3.096104     -4.443907      6.901267
  C      -3.825275     -4.959960      8.172758
  C      -3.168889     -6.120580      8.943661
  C      -4.053450     -6.600878     10.063488
  C      -4.229496     -5.832712     11.224020
  C      -5.087747     -6.246110     12.239376
  C      -5.800439     -7.454114     12.139528
  C      -6.722425     -7.888823     13.210154
  C      -6.876331     -9.250301     13.526030
  C      -7.757994     -9.660367     14.525300
  C      -8.506188     -8.716799     15.233988
  C      -8.362353     -7.360576     14.932172
  C      -7.481322     -6.951941     13.932329
  C      -5.613654     -8.228727     10.983092
  C      -4.763337     -7.804533      9.963846
  H       0.276781     -3.337382      2.209123
  H       0.036049     -1.837674      1.282910
  H      -0.410264     -3.397173      0.564550
  H      -1.699785     -1.979700      2.958451
  H      -3.784816     -2.074771      1.581904
  H      -2.845437     -2.610748      0.190190
  H      -1.611412     -0.473791      0.113175
  H      -2.235171     -0.013140      1.705881
  H      -4.697180      0.466587      2.001250
  H      -6.741203      1.378626      0.966532
  H      -6.278150      2.652756     -3.317739
  H      -8.354754      3.498962     -4.362777
  H     -10.571251      3.010732     -3.327619
  H     -10.680058      1.647616     -1.240879
  H      -8.605235      0.772499     -0.215331
  H      -5.032500      0.760045     -2.939863
  H      -2.978154     -0.130226     -1.897379
  H      -8.239415     -3.136284      1.872877
  H      -6.843938     -2.241638      1.211270
  H      -8.028860     -1.418868      2.257391
  H      -6.032505     -1.827626      3.557999
  H      -8.100599     -3.906217      4.410316
  H      -8.331739     -2.171786      4.614746
  H      -6.622765     -1.992266      6.267425
  H      -5.752170     -3.407637      5.619704
  H      -7.285061     -5.682224      5.747563
  H      -8.280535     -7.133257      7.460686
  H      -8.147609     -8.259979      9.305587
  H      -9.230771     -9.711746     10.981028
  H     -10.802908     -8.744119     12.657282
  H     -11.296675     -6.298618     12.604798
  H     -10.248356     -4.851737     10.902769
  H      -8.488765     -3.781775     10.169475
  H      -7.539664     -2.325532      8.426068
  H      -1.108566     -4.085314      6.111106
  H      -1.181065     -4.054664      7.896593
  H      -1.233806     -5.602497      7.027890
  H      -3.332984     -3.368084      6.847075
  H      -3.935720     -4.117576      8.874918
  H      -4.850154     -5.244274      7.886624
  H      -2.203238     -5.784867      9.354879
  H      -2.946815     -6.961599      8.270374
  H      -3.677000     -4.896110     11.334935
  H      -5.189582     -5.637687     13.140010
  H      -6.281450     -9.993704     12.992157
  H      -7.855967    -10.722623     14.757610
  H      -9.197753     -9.036860     16.015285
  H      -8.953338     -6.615576     15.468326
  H      -7.406350     -5.893168     13.678917
  H      -6.169674     -9.160404     10.868965
  H      -4.648600     -8.417013      9.065783
  N      -3.633494     -1.836187      4.727440
  H      -4.223268     -1.575534      5.525846
  H      -3.855832     -1.168201      3.982419
  H      -2.667565     -1.631148      5.001936
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611630917919
  N      -2.369606     -3.913011      2.659257
  C      -2.215435     -5.092427      1.796485
  C      -2.758292     -6.318419      2.520756
  N      -4.071102     -6.003788      3.149268
  C      -5.173148     -5.973722      2.149451
  C      -6.296328     -5.056547      2.617897
  N      -5.714680     -3.812801      3.118786
  Mo     -3.900307     -3.999248      3.945828
  N      -3.637896     -5.001207      5.658235
  C      -3.601398     -6.455642      5.540453
  C      -4.384553     -6.884416      4.303141
  H      -4.073597     -6.951191      6.409915
  H      -2.563336     -6.848741      5.490846
  H      -5.458792     -6.769511      4.503499
  H      -4.191391     -7.945481      4.054162
  H      -6.968573     -4.893383      1.754581
  H      -6.912576     -5.571005      3.385862
  H      -4.748300     -5.569305      1.220416
  H      -5.539141     -6.996733      1.944937
  H      -1.157018     -5.298330      1.548450
  H      -2.732951     -4.969520      0.819943
  H      -2.073508     -6.588051      3.337430
  H      -2.841677     -7.185305      1.837830
  C      -0.395374     -2.824915      1.507526
  C      -1.798732     -2.674700      2.106730
  C      -2.784324     -2.018868      1.120563
  C      -2.488019     -0.549924      0.775098
  C      -3.683914      0.095428      0.128465
  C      -4.767423      0.526008      0.909619
  C      -5.925656      1.030876      0.326684
  C      -6.048329      1.129804     -1.071150
  C      -7.285750      1.647852     -1.692797
  C      -7.241759      2.413872     -2.871727
  C      -8.411340      2.897640     -3.457143
  C      -9.653839      2.626922     -2.877875
  C      -9.713805      1.866752     -1.706921
  C      -8.544089      1.383077     -1.121925
  C      -4.957466      0.713095     -1.853276
  C      -3.800808      0.205083     -1.263535
  C      -7.490035     -2.360933      2.094149
  C      -6.654747     -2.711509      3.332536
  C      -7.561659     -2.955100      4.560312
  C      -6.767654     -3.009060      5.875059
  C      -7.359320     -3.878610      6.942468
  C      -7.561223     -5.252269      6.715266
  C      -8.109665     -6.077169      7.690619
  C      -8.481742     -5.573775      8.953300
  C      -9.111223     -6.440683      9.970041
  C      -8.858437     -7.825203     10.008162
  C      -9.463192     -8.644351     10.959255
  C     -10.340199     -8.104359     11.902678
  C     -10.603972     -6.732712     11.880154
  C     -10.000522     -5.913535     10.927615
  C      -8.247002     -4.206300      9.191477
  C      -7.701625     -3.382005      8.208876
  C      -1.568472     -4.553870      6.994495
  C      -3.098552     -4.442740      6.902522
  C      -3.826826     -4.959542      8.174219
  C      -3.169916     -6.121056      8.943353
  C      -4.053639     -6.602518     10.063323
  C      -4.226398     -5.836936     11.226098
  C      -5.084035     -6.251182     12.241639
  C      -5.799278     -7.457548     12.139704
  C      -6.720737     -7.893141     13.210383
  C      -6.876293     -9.255101     13.523493
  C      -7.757669     -9.666051     14.522657
  C      -8.503882     -8.722900     15.234021
  C      -8.358268     -7.366225     14.935075
  C      -7.477545     -6.956701     13.935315
  C      -5.615682     -8.229603     10.981069
  C      -4.766023     -7.804525      9.961630
  H       0.275772     -3.336621      2.213122
  H       0.035991     -1.837662      1.285315
  H      -0.410164     -3.397735      0.568115
  H      -1.701015     -1.978352      2.960113
  H      -3.785116     -2.074103      1.582299
  H      -2.844643     -2.610384      0.191337
  H      -1.610904     -0.473309      0.114528
  H      -2.235718     -0.012254      1.706691
  H      -4.699473      0.464845      1.999804
  H      -6.743018      1.375541      0.962866
  H      -6.275405      2.653137     -3.319513
  H      -8.351517      3.497417     -4.367314
  H     -10.569026      3.005196     -3.336240
  H     -10.679396      1.640336     -1.250756
  H      -8.604964      0.767188     -0.222481
  H      -5.028712      0.760541     -2.941605
  H      -2.974897     -0.128533     -1.896912
  H      -8.241338     -3.133788      1.873529
  H      -6.845831     -2.239708      1.211246
  H      -8.030244     -1.416279      2.257519
  H      -6.033637     -1.825375      3.557822
  H      -8.101187     -3.903967      4.410904
  H      -8.333525     -2.169665      4.614761
  H      -6.625074     -1.988407      6.267585
  H      -5.752716     -3.402548      5.619889
  H      -7.288259     -5.678259      5.746366
  H      -8.282095     -7.129937      7.459668
  H      -8.149528     -8.259119      9.302325
  H      -9.232787     -9.711296     10.977307
  H     -10.800335     -8.743226     12.657559
  H     -11.289283     -6.296514     12.609669
  H     -10.241397     -4.849288     10.907931
  H      -8.482861     -3.780776     10.171938
  H      -7.535595     -2.323791      8.428343
  H      -1.111679     -4.083370      6.111319
  H      -1.182913     -4.053805      7.896856
  H      -1.235953     -5.601151      7.027296
  H      -3.335489     -3.366879      6.849148
  H      -3.936471     -4.117803      8.877280
  H      -4.852050     -5.243239      7.888641
  H      -2.203974     -5.785792      9.354233
  H      -2.948431     -6.961253      8.268847
  H      -3.671739     -4.901795     11.338578
  H      -5.183276     -5.644917     13.144026
  H      -6.282898     -9.998146     12.987468
  H      -7.857031    -10.728664     14.752749
  H      -9.195223     -9.043615     16.015252
  H      -8.947644     -6.621537     15.473442
  H      -7.401088     -5.897492     13.684143
  H      -6.173777     -9.159882     10.865687
  H      -4.653750     -8.414934      9.061856
  N      -3.633560     -1.835126      4.728859
  H      -4.218524     -1.575641      5.531172
  H      -3.860810     -1.166459      3.985923
  H      -2.666046     -1.629976      4.997666
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611631799789
  N      -2.371675     -3.911983      2.661397
  C      -2.217115     -5.091906      1.799317
  C      -2.761004     -6.317498      2.523466
  N      -4.074129     -6.002227      3.151081
  C      -5.175306     -5.971573      2.150360
  C      -6.298546     -5.054201      2.618103
  N      -5.716816     -3.810555      3.119120
  Mo     -3.902968     -3.997616      3.947336
  N      -3.641305     -4.999544      5.659801
  C      -3.606038     -6.454068      5.542427
  C      -4.388601     -6.882757      4.304700
  H      -4.079347     -6.948748      6.411755
  H      -2.568304     -6.848147      5.493667
  H      -5.462955     -6.767693      4.504411
  H      -4.195497     -7.943884      4.055985
  H      -6.970433     -4.890929      1.754545
  H      -6.915077     -5.568553      3.385917
  H      -4.749506     -5.566849      1.221888
  H      -5.541492     -6.994363      1.945098
  H      -1.158554     -5.298357      1.552385
  H      -2.733692     -4.969135      0.822267
  H      -2.076770     -6.587285      3.340559
  H      -2.844310     -7.184475      1.840670
  C      -0.396591     -2.825015      1.510038
  C      -1.800179     -2.674157      2.108518
  C      -2.785231     -2.018621      1.121603
  C      -2.488564     -0.549953      0.775324
  C      -3.683936      0.095037      0.127311
  C      -4.769369      0.523570      0.906956
  C      -5.926895      1.028266      0.322468
  C      -6.046969      1.129095     -1.075453
  C      -7.283581      1.646859     -1.698870
  C      -7.237823      2.415043     -2.876344
  C      -8.406630      2.898495     -3.463562
  C      -9.650144      2.625278     -2.887605
  C      -9.711865      1.862970     -1.718117
  C      -8.542901      1.379635     -1.131319
  C      -4.954201      0.714439     -1.856041
  C      -3.798237      0.206609     -1.264760
  C      -7.492102     -2.358625      2.094487
  C      -6.656640     -2.708999      3.332784
  C      -7.563212     -2.952278      4.560790
  C      -6.769290     -3.005323      5.875484
  C      -7.359664     -3.875586      6.943027
  C      -7.563102     -5.248832      6.714703
  C      -8.110257     -6.074445      7.690170
  C      -8.479560     -5.572247      8.954146
  C      -9.108161     -6.439917      9.970729
  C      -8.857095     -7.824856     10.006326
  C      -9.461209     -8.644673     10.957248
  C     -10.335836     -8.104998     11.903092
  C     -10.597794     -6.732964     11.883210
  C      -9.994970     -5.913091     10.930838
  C      -8.243173     -4.205214      9.193478
  C      -7.699014     -3.380243      8.210776
  C      -1.571352     -4.552393      6.995185
  C      -3.101535     -4.441606      6.904212
  C      -3.828724     -4.959202      8.176153
  C      -3.171177     -6.121421      8.943645
  C      -4.053941     -6.604016     10.063874
  C      -4.224134     -5.840584     11.228485
  C      -5.080930     -6.255801     12.244306
  C      -5.797886     -7.461056     12.140859
  C      -6.718642     -7.897588     13.211691
  C      -6.875482     -9.259958     13.522476
  C      -7.756510     -9.671731     14.521595
  C      -8.501062     -8.729009     15.235315
  C      -8.354023     -7.371936     14.938846
  C      -7.473673     -6.961600     13.939073
  C      -5.616797     -8.231003     10.980441
  C      -4.767923     -7.804951      9.960698
  H       0.274162     -3.336069      2.216489
  H       0.034939     -1.838035      1.286942
  H      -0.411103     -3.398815      0.571225
  H      -1.702618     -1.977248      2.961482
  H      -3.786196     -2.073504      1.582991
  H      -2.845169     -2.610720      0.192710
  H      -1.611174     -0.473953      0.115047
  H      -2.236603     -0.011676      1.706660
  H      -4.703532      0.461016      1.997192
  H      -6.745897      1.371114      0.957540
  H      -6.270720      2.656167     -3.321516
  H      -8.345497      3.499993     -4.372511
  H     -10.564746      3.003235     -3.347397
  H     -10.678244      1.634628     -1.264583
  H      -8.605065      0.762129     -0.233064
  H      -5.023375      0.763334     -2.944441
  H      -2.970807     -0.125450     -1.896975
  H      -8.244166     -3.131066      1.874915
  H      -6.848219     -2.238789      1.211156
  H      -8.031355     -1.413355      2.257371
  H      -6.035195     -1.822957      3.557615
  H      -8.102342     -3.901408      4.411606
  H      -8.335563     -2.167276      4.614913
  H      -6.627732     -1.984537      6.268031
  H      -5.753705     -3.397568      5.620379
  H      -7.292306     -5.673989      5.744846
  H      -8.284083     -7.126745      7.458156
  H      -8.149960     -8.258673      9.298647
  H      -9.232195     -9.711951     10.973279
  H     -10.795570     -8.744491     12.657694
  H     -11.280980     -6.296836     12.614765
  H     -10.234489     -4.848503     10.913361
  H      -8.476859     -3.780646     10.174816
  H      -7.531707     -2.322405      8.431118
  H      -1.115236     -4.081056      6.112097
  H      -1.185312     -4.052912      7.897672
  H      -1.238556     -5.599626      7.026931
  H      -3.338676     -3.365747      6.851576
  H      -3.937732     -4.117965      8.879920
  H      -4.854274     -5.242434      7.891181
  H      -2.204846     -5.786642      9.353962
  H      -2.950502     -6.960955      8.268043
  H      -3.668065     -4.906411     11.342091
  H      -5.178061     -5.651289     13.148110
  H      -6.283357    -10.002671     12.984578
  H      -7.856940    -10.734645     14.749825
  H      -9.192173     -9.050342     16.016498
  H      -8.942042     -6.627578     15.479158
  H      -7.396034     -5.902018     13.689825
  H      -6.176233     -9.160365     10.864185
  H      -4.657644     -8.413676      9.059546
  N      -3.633861     -1.834058      4.730598
  H      -4.214609     -1.575183      5.536179
  H      -3.865207     -1.164875      3.989370
  H      -2.665030     -1.628717      4.994545
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611631650408
  N      -2.373922     -3.911611      2.662900
  C      -2.218926     -5.092033      1.801564
  C      -2.763520     -6.317190      2.525882
  N      -4.076824     -6.001309      3.152922
  C      -5.177460     -5.970425      2.151593
  C      -6.300721     -5.052897      2.618844
  N      -5.718909     -3.809220      3.119686
  Mo     -3.905374     -3.996582      3.948654
  N      -3.643992     -4.998372      5.661271
  C      -3.609545     -6.452934      5.544347
  C      -4.391927     -6.881676      4.306484
  H      -4.083418     -6.946926      6.413740
  H      -2.572022     -6.847627      5.495922
  H      -5.466322     -6.766511      4.505860
  H      -4.198763     -7.942843      4.058003
  H      -6.972490     -4.889641      1.755197
  H      -6.917337     -5.567044      3.386724
  H      -4.751045     -5.565612      1.223445
  H      -5.543772     -6.993105      1.946000
  H      -1.160245     -5.298833      1.555506
  H      -2.734859     -4.969656      0.824119
  H      -2.079689     -6.586999      3.343305
  H      -2.846880     -7.184290      1.843263
  C      -0.398252     -2.825684      1.511396
  C      -1.801885     -2.674224      2.109617
  C      -2.786675     -2.018873      1.122307
  C      -2.489288     -0.550651      0.774837
  C      -3.684044      0.094398      0.125716
  C      -4.770855      0.521700      0.904137
  C      -5.927579      1.026810      0.318421
  C      -6.045462      1.129337     -1.079565
  C      -7.281142      1.647658     -1.704353
  C      -7.233532      2.417566     -2.880635
  C      -8.401430      2.901579     -3.469188
  C      -9.645891      2.627194     -2.895812
  C      -9.709449      1.863161     -1.727546
  C      -8.541377      1.379288     -1.139397
  C      -4.951366      0.715856     -1.858912
  C      -3.796211      0.207607     -1.266398
  C      -7.494149     -2.357467      2.094703
  C      -6.658537     -2.707414      3.333007
  C      -7.564872     -2.950193      4.561262
  C      -6.771001     -3.002840      5.875907
  C      -7.360459     -3.873807      6.943425
  C      -7.564989     -5.246726      6.713943
  C      -8.110943     -6.073163      7.689351
  C      -8.478000     -5.572151      8.954480
  C      -9.105503     -6.440718      9.970945
  C      -8.854861     -7.825813     10.004681
  C      -9.457932     -8.646428     10.955580
  C     -10.331055     -8.107455     11.903231
  C     -10.592560     -6.735323     11.885207
  C      -9.990753     -5.914623     10.932891
  C      -8.240585     -4.205497      9.194925
  C      -7.697548     -3.379725      8.212257
  C      -1.573778     -4.550689      6.995912
  C      -3.104097     -4.440493      6.905698
  C      -3.830319     -4.958732      8.177849
  C      -3.172087     -6.121149      8.944390
  C      -4.054072     -6.604545     10.064890
  C      -4.223408     -5.842085     11.230281
  C      -5.079480     -6.258107     12.246343
  C      -5.796623     -7.463216     12.142424
  C      -6.716774     -7.900508     13.213429
  C      -6.873994     -9.263105     13.523040
  C      -7.754692     -9.675476     14.522188
  C      -8.498542     -8.733144     15.237180
  C      -8.351070     -7.375836     14.941973
  C      -7.471064     -6.964920     13.942122
  C      -5.616366     -8.232235     10.981257
  C      -4.768140     -7.805392      9.961262
  H       0.272381     -3.336302      2.218273
  H       0.033358     -1.838881      1.287679
  H      -0.412743     -3.400102      0.572961
  H      -1.704126     -1.976878      2.962227
  H      -3.787647     -2.073059      1.583733
  H      -2.846816     -2.611738      0.193903
  H      -1.611794     -0.475739      0.114579
  H      -2.237220     -0.011709      1.705758
  H      -4.706802      0.457941      1.994411
  H      -6.747720      1.368575      0.952612
  H      -6.265718      2.659525     -3.323806
  H      -8.338898      3.504453     -4.377131
  H     -10.559793      3.005569     -3.356647
  H     -10.676572      1.633890     -1.276069
  H      -8.604971      0.760490     -0.242130
  H      -5.018794      0.766010     -2.947365
  H      -2.967699     -0.123545     -1.897671
  H      -8.247115     -3.129393      1.876343
  H      -6.850578     -2.239281      1.210925
  H      -8.032284     -1.411444      2.256861
  H      -6.036921     -1.821322      3.557259
  H      -8.104189     -3.899233      4.412215
  H      -8.337243     -2.165158      4.615081
  H      -6.630196     -1.982043      6.268683
  H      -5.754975     -3.394230      5.620851
  H      -7.295999     -5.670985      5.743206
  H      -8.285843     -7.125064      7.456336
  H      -8.148947     -8.259190      9.295503
  H      -9.229252     -9.713801     10.970205
  H     -10.789986     -8.747631     12.657746
  H     -11.274456     -6.299667     12.618245
  H     -10.229894     -4.849925     10.916952
  H      -8.472700     -3.781936     10.177048
  H      -7.529418     -2.322187      8.433439
  H      -1.118194     -4.078667      6.112916
  H      -1.187487     -4.051606      7.898520
  H      -1.240665     -5.597848      7.026840
  H      -3.341670     -3.364712      6.853446
  H      -3.939094     -4.117703      8.881910
  H      -4.856040     -5.241947      7.893395
  H      -2.205488     -5.786532      9.354177
  H      -2.951932     -6.960361      8.268202
  H      -3.667230     -4.908013     11.344223
  H      -5.175856     -5.654321     13.150720
  H      -6.282446    -10.005559     12.984144
  H      -7.855416    -10.738561     14.749489
  H      -9.189443     -9.054946     16.018357
  H      -8.938512     -6.631776     15.483323
  H      -7.393096     -5.905136     13.693844
  H      -6.175933     -9.161472     10.864683
  H      -4.658619     -8.413384      9.059526
  N      -3.634593     -1.833235      4.731756
  H      -4.213222     -1.573996      5.538775
  H      -3.867608     -1.163928      3.991140
  H      -2.665119     -1.627876      4.993397
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611632210728
  N      -2.376128     -3.911352      2.663972
  C      -2.220955     -5.092092      1.803139
  C      -2.766016     -6.316900      2.527688
  N      -4.079272     -6.000411      3.154565
  C      -5.179713     -5.969153      2.152980
  C      -6.302764     -5.051399      2.620214
  N      -5.720610     -3.807883      3.121071
  Mo     -3.907167     -3.995783      3.950147
  N      -3.646021     -4.997739      5.662811
  C      -3.612243     -6.452279      5.545972
  C      -4.394802     -6.880739      4.308061
  H      -4.086369     -6.945922      6.415411
  H      -2.574896     -6.847441      5.497476
  H      -5.469161     -6.765347      4.507370
  H      -4.201734     -7.941911      4.059535
  H      -6.974550     -4.887873      1.756629
  H      -6.919452     -5.565377      3.388142
  H      -4.752974     -5.564290      1.225011
  H      -5.546271     -6.991707      1.947186
  H      -1.162226     -5.299116      1.557558
  H      -2.736574     -4.970037      0.825479
  H      -2.082432     -6.586857      3.345261
  H      -2.849674     -7.184021      1.845132
  C      -0.400332     -2.826105      1.511866
  C      -1.803865     -2.674257      2.110234
  C      -2.788728     -2.019132      1.122834
  C      -2.490698     -0.551378      0.774077
  C      -3.684751      0.093742      0.123704
  C      -4.772973      0.519896      0.900786
  C      -5.928758      1.025591      0.313728
  C      -6.044232      1.129902     -1.084333
  C      -7.278812      1.649129     -1.710582
  C      -7.229068      2.420603     -2.885741
  C      -8.395886      2.905548     -3.475661
  C      -9.641371      2.630525     -2.904826
  C      -9.707042      1.864913     -1.737720
  C      -8.540045      1.380126     -1.148182
  C      -4.948804      0.717447     -1.862320
  C      -3.794610      0.208598     -1.268450
  C      -7.495693     -2.355974      2.095984
  C      -6.659904     -2.705771      3.334220
  C      -7.566073     -2.948092      4.562689
  C      -6.772127     -3.000997      5.877227
  C      -7.361047     -3.872711      6.944491
  C      -7.566379     -5.245342      6.713746
  C      -8.111344     -6.072695      7.688880
  C      -8.476650     -5.572915      8.955030
  C      -9.103160     -6.442421      9.971303
  C      -8.852323     -7.827529     10.003561
  C      -9.454371     -8.648997     10.954378
  C     -10.326627     -8.110905     11.903326
  C     -10.588361     -6.738823     11.886683
  C      -9.987553     -5.917245     10.934498
  C      -8.238553     -4.206625      9.196663
  C      -7.696433     -3.379934      8.214230
  C      -1.575667     -4.549339      6.996831
  C      -3.106123     -4.439870      6.907260
  C      -3.831474     -4.958842      8.179536
  C      -3.172622     -6.121359      8.945325
  C      -4.053963     -6.605299     10.066107
  C      -4.223248     -5.843129     11.231681
  C      -5.078788     -6.259679     12.247946
  C      -5.795522     -7.465016     12.144094
  C      -6.715245     -7.902774     13.215279
  C      -6.872584     -9.265464     13.524353
  C      -7.752970     -9.678139     14.523637
  C      -8.496412     -8.736036     15.239348
  C      -8.348838     -7.378614     14.944699
  C      -7.469145     -6.967412     13.944690
  C      -5.615300     -8.233798     10.982747
  C      -4.767540     -7.806444      9.962567
  H       0.270427     -3.336513      2.218763
  H       0.031247     -1.839361      1.287847
  H      -0.414969     -3.400753      0.573573
  H      -1.705733     -1.976596      2.962562
  H      -3.789578     -2.072620      1.584575
  H      -2.849380     -2.612772      0.194948
  H      -1.612989     -0.477554      0.113991
  H      -2.238699     -0.011689      1.704585
  H      -4.710867      0.454815      1.991091
  H      -6.750016      1.366448      0.946957
  H      -6.260469      2.663012     -3.326949
  H      -8.331719      3.509663     -4.382664
  H     -10.554429      3.009644     -3.366718
  H     -10.674975      1.635113     -1.288250
  H      -8.605312      0.760146     -0.251855
  H      -5.014338      0.768907     -2.950825
  H      -2.964980     -0.121715     -1.898696
  H      -8.249626     -3.127250      1.878637
  H      -6.852416     -2.239235      1.211806
  H      -8.032656     -1.409197      2.257605
  H      -6.038099     -1.819693      3.558062
  H      -8.106017     -3.896763      4.413601
  H      -8.338066     -2.162653      4.616441
  H      -6.631734     -1.980340      6.270493
  H      -5.755892     -3.391901      5.622080
  H      -7.298843     -5.668612      5.742189
  H      -8.287055     -7.124241      7.454865
  H      -8.147214     -8.260293      9.293196
  H      -9.225517     -9.716349     10.967939
  H     -10.784677     -8.751764     12.657798
  H     -11.269630     -6.303875     12.620722
  H     -10.226825     -4.852560     10.919641
  H      -8.469528     -3.784139     10.179521
  H      -7.527739     -2.322675      8.436335
  H      -1.120549     -4.076521      6.114030
  H      -1.189271     -4.050757      7.899674
  H      -1.242196     -5.596410      7.026834
  H      -3.344304     -3.364207      6.855394
  H      -3.940071     -4.117994      8.883848
  H      -4.857319     -5.242136      7.895579
  H      -2.205796     -5.786840      9.354637
  H      -2.952871     -6.960384      8.268762
  H      -3.667477     -4.908806     11.345556
  H      -5.175079     -5.656030     13.152426
  H      -6.281401    -10.007818     12.984915
  H      -7.853744    -10.741306     14.750524
  H      -9.187100     -9.058096     16.020603
  H      -8.935960     -6.634713     15.486612
  H      -7.391171     -5.907532     13.696840
  H      -6.174538     -9.163212     10.866076
  H      -4.658178     -8.414244      9.060681
  N      -3.634833     -1.832654      4.733275
  H      -4.212762     -1.572524      5.540541
  H      -3.867811     -1.163337      3.992634
  H      -2.665122     -1.627596      4.994355
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611632637580
  N      -2.378613     -3.911241      2.665106
  C      -2.223296     -5.092344      1.804825
  C      -2.768810     -6.316720      2.529753
  N      -4.082088     -5.999657      3.156341
  C      -5.182408     -5.968417      2.154578
  C      -6.305306     -5.050291      2.621511
  N      -5.722882     -3.806835      3.122166
  Mo     -3.909542     -3.994944      3.951388
  N      -3.648281     -4.996648      5.664251
  C      -3.615329     -6.451232      5.547906
  C      -4.398003     -6.879651      4.310015
  H      -4.089890     -6.944280      6.417447
  H      -2.578197     -6.847022      5.499661
  H      -5.472319     -6.763861      4.509223
  H      -4.205177     -7.940925      4.061710
  H      -6.976974     -4.886718      1.757840
  H      -6.922225     -5.563932      3.389474
  H      -4.755453     -5.563876      1.226576
  H      -5.549146     -6.990955      1.949037
  H      -1.164510     -5.299594      1.559700
  H      -2.738574     -4.970718      0.826924
  H      -2.085516     -6.586593      3.347590
  H      -2.852642     -7.184026      1.847450
  C      -0.402281     -2.826938      1.512893
  C      -1.805850     -2.674500      2.111063
  C      -2.790418     -2.019470      1.123310
  C      -2.491484     -0.552193      0.773446
  C      -3.684743      0.093173      0.121842
  C      -4.773733      0.519453      0.897774
  C      -5.928631      1.025781      0.309509
  C      -6.042361      1.130614     -1.088660
  C      -7.275945      1.650735     -1.716200
  C      -7.224353      2.422658     -2.890969
  C      -8.390202      2.908486     -3.482083
  C      -9.636511      2.633902     -2.912864
  C      -9.704008      1.867836     -1.746171
  C      -8.537984      1.382168     -1.155424
  C      -4.946227      0.717928     -1.865482
  C      -3.792935      0.208444     -1.270394
  C      -7.497852     -2.354830      2.097106
  C      -6.661831     -2.704462      3.335248
  C      -7.567877     -2.946171      4.564014
  C      -6.773677     -2.999609      5.878422
  C      -7.361852     -3.872296      6.945329
  C      -7.568034     -5.244604      6.713250
  C      -8.111965     -6.072917      7.688114
  C      -8.475378     -5.574454      8.955341
  C      -9.100901     -6.444839      9.971475
  C      -8.849939     -7.829951     10.002293
  C      -9.450975     -8.652213     10.953077
  C     -10.322307     -8.114930     11.903325
  C     -10.584231     -6.742880     11.887989
  C      -9.984428     -5.920499     10.935876
  C      -8.236478     -4.208565      9.198248
  C      -7.695373     -3.380900      8.216060
  C      -1.577544     -4.547284      6.997256
  C      -3.108124     -4.438548      6.908490
  C      -3.832537     -4.958097      8.181018
  C      -3.172946     -6.120648      8.946087
  C      -4.053636     -6.605238     10.067109
  C      -4.223034     -5.843364     11.232837
  C      -5.078098     -6.260542     12.249255
  C      -5.794249     -7.466208     12.145407
  C      -6.713547     -7.904563     13.216742
  C      -6.870743     -9.267384     13.525227
  C      -7.750689     -9.680567     14.524693
  C      -8.493855     -8.738857     15.241189
  C      -8.346490     -7.381288     14.947081
  C      -7.467232     -6.969594     13.946897
  C      -5.613874     -8.234731     10.983894
  C      -4.766594     -7.806755      9.963600
  H       0.268300     -3.337450      2.219877
  H       0.029578     -1.840307      1.288914
  H      -0.416914     -3.401613      0.574615
  H      -1.707510     -1.976561      2.963140
  H      -3.791266     -2.072095      1.585142
  H      -2.851479     -2.613805      0.195892
  H      -1.613405     -0.479442      0.113740
  H      -2.239676     -0.011865      1.703639
  H      -4.713004      0.453962      1.988131
  H      -6.750480      1.366800      0.941879
  H      -6.255106      2.664721     -3.330939
  H      -8.324602      3.512936     -4.388761
  H     -10.548804      3.013736     -3.375682
  H     -10.672595      1.638361     -1.297951
  H      -8.604707      0.761859     -0.259437
  H      -5.010430      0.769733     -2.954049
  H      -2.962681     -0.121989     -1.899753
  H      -8.252372     -3.125712      1.880429
  H      -6.854810     -2.238928      1.212648
  H      -8.034119     -1.407604      2.258418
  H      -6.039850     -1.818413      3.558734
  H      -8.108702     -3.894335      4.414962
  H      -8.339171     -2.160051      4.617812
  H      -6.633744     -1.979160      6.272364
  H      -5.757228     -3.389827      5.622900
  H      -7.302088     -5.666824      5.740814
  H      -8.288439     -7.124123      7.453117
  H      -8.145637     -8.262114      9.290742
  H      -9.222031     -9.719564     10.965555
  H     -10.779451     -8.756391     12.657836
  H     -11.264934     -6.308635     12.622963
  H     -10.223770     -4.855814     10.922017
  H      -8.466086     -3.787219     10.181919
  H      -7.526023     -2.323962      8.439199
  H      -1.123046     -4.073949      6.114418
  H      -1.190920     -4.048938      7.900134
  H      -1.243700     -5.594256      7.026605
  H      -3.346972     -3.363024      6.856871
  H      -3.940850     -4.117418      8.885575
  H      -4.858512     -5.241544      7.897694
  H      -2.206011     -5.786006      9.355043
  H      -2.953283     -6.959414      8.269168
  H      -3.667783     -4.908732     11.346710
  H      -5.174500     -5.657036     13.153814
  H      -6.279820    -10.009514     12.985200
  H      -7.851310    -10.743848     14.751112
  H      -9.184187     -9.061329     16.022588
  H      -8.933397     -6.637657     15.489597
  H      -7.389515     -5.909593     13.699498
  H      -6.172675     -9.164371     10.866989
  H      -4.657215     -8.414338      9.061567
  N      -3.635932     -1.831806      4.734096
  H      -4.213378     -1.570574      5.541377
  H      -3.868512     -1.162640      3.993181
  H      -2.665999     -1.627287      4.994817
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611632886997
  N      -2.380948     -3.910886      2.666129
  C      -2.225949     -5.092199      1.806116
  C      -2.771812     -6.316238      2.531384
  N      -4.084886     -5.998519      3.158016
  C      -5.185314     -5.966950      2.156353
  C      -6.307768     -5.048256      2.623328
  N      -5.724729     -3.805176      3.124152
  Mo     -3.911362     -3.993938      3.952979
  N      -3.650325     -4.995691      5.665934
  C      -3.618266     -6.450289      5.549716
  C      -4.401156     -6.878295      4.311789
  H      -4.093304     -6.942964      6.419206
  H      -2.581387     -6.846799      5.501684
  H      -5.475394     -6.761937      4.511008
  H      -4.208846     -7.939663      4.063476
  H      -6.979277     -4.884238      1.759609
  H      -6.925081     -5.561607      3.391166
  H      -4.758290     -5.562745      1.228240
  H      -5.552464     -6.989386      1.951060
  H      -1.167199     -5.299707      1.561052
  H      -2.741154     -4.970748      0.828152
  H      -2.088636     -6.586222      3.349280
  H      -2.856075     -7.183637      1.849246
  C      -0.404465     -2.827332      1.513451
  C      -1.807980     -2.674415      2.111658
  C      -2.792492     -2.019591      1.123718
  C      -2.493024     -0.552683      0.772943
  C      -3.685449      0.092631      0.119740
  C      -4.775615      0.518624      0.894175
  C      -5.929498      1.025439      0.304330
  C      -6.040936      1.131040     -1.093970
  C      -7.273335      1.652007     -1.723207
  C      -7.219502      2.424556     -2.897444
  C      -8.384194      2.911234     -3.490149
  C      -9.631518      2.636882     -2.923079
  C      -9.701231      1.870203     -1.756933
  C      -8.536373      1.383679     -1.164590
  C      -4.943722      0.718458     -1.869269
  C      -3.791453      0.208489     -1.272598
  C      -7.499344     -2.352476      2.099580
  C      -6.663113     -2.702448      3.337507
  C      -7.569086     -2.943686      4.566476
  C      -6.774552     -2.998059      5.880703
  C      -7.362131     -3.871821      6.947068
  C      -7.569198     -5.243759      6.713509
  C      -8.112246     -6.073098      7.687975
  C      -8.473875     -5.576071      8.956265
  C      -9.098673     -6.447335      9.972108
  C      -8.847731     -7.832461     10.001455
  C      -9.448075     -8.655540     10.951979
  C     -10.318681     -8.119060     11.903333
  C     -10.580650     -6.747006     11.889345
  C      -9.981528     -5.923806     10.937524
  C      -8.234091     -4.210614      9.200621
  C      -7.693857     -3.381905      8.218825
  C      -1.579196     -4.545527      6.998011
  C      -3.109875     -4.437576      6.910036
  C      -3.833362     -4.957874      8.182763
  C      -3.173151     -6.120764      8.946785
  C      -4.053204     -6.605993     10.068038
  C      -4.222533     -5.844449     11.233963
  C      -5.077235     -6.262120     12.250508
  C      -5.793062     -7.467951     12.146575
  C      -6.712032     -7.906736     13.218049
  C      -6.869132     -9.269655     13.526072
  C      -7.748605     -9.683207     14.525811
  C      -8.491411     -8.741782     15.243032
  C      -8.344217     -7.384109     14.949309
  C      -7.465424     -6.972056     13.948876
  C      -5.612678     -8.236195     10.984870
  C      -4.765797     -7.807726      9.964490
  H       0.265998     -3.338133      2.220334
  H       0.027713     -1.840798      1.289662
  H      -0.419230     -3.401852      0.575081
  H      -1.709403     -1.976230      2.963494
  H      -3.793275     -2.071583      1.585763
  H      -2.853975     -2.614480      0.196686
  H      -1.614299     -0.480605      0.114031
  H      -2.241970     -0.011677      1.702957
  H      -4.716668      0.452489      1.984586
  H      -6.752250      1.366361      0.935570
  H      -6.249455      2.666458     -3.335728
  H      -8.316846      3.516132     -4.396399
  H     -10.542895      3.017406     -3.387137
  H     -10.670620      1.640918     -1.310355
  H      -8.604831      0.762920     -0.269052
  H      -5.006200      0.770774     -2.957912
  H      -2.960255     -0.121755     -1.900810
  H      -8.254378     -3.122911      1.883158
  H      -6.856465     -2.236954      1.214952
  H      -8.035014     -1.404919      2.260962
  H      -6.040795     -1.816625      3.560930
  H      -8.110870     -3.891276      4.417325
  H      -8.339526     -2.156765      4.620562
  H      -6.634884     -1.977921      6.275511
  H      -5.757991     -3.387717      5.624647
  H      -7.304731     -5.664831      5.740185
  H      -8.289447     -7.123951      7.451924
  H      -8.144044     -8.263993      9.288899
  H      -9.219171     -9.722915     10.963323
  H     -10.775173     -8.761123     12.657724
  H     -11.260986     -6.313503     12.625094
  H     -10.220842     -4.859099     10.924642
  H      -8.462340     -3.790491     10.185134
  H      -7.523766     -2.325341      8.443170
  H      -1.125357     -4.071451      6.115235
  H      -1.192387     -4.047601      7.901041
  H      -1.244894     -5.592379      7.026474
  H      -3.349485     -3.362194      6.858870
  H      -3.941097     -4.117574      8.887855
  H      -4.859543     -5.241197      7.900110
  H      -2.206063     -5.786166      9.355432
  H      -2.953636     -6.959138      8.269340
  H      -3.667576     -4.909655     11.347926
  H      -5.173637     -5.658798     13.155183
  H      -6.278504    -10.011635     12.985523
  H      -7.849122    -10.746579     14.751849
  H      -9.181333     -9.064561     16.024665
  H      -8.930847     -6.640659     15.492371
  H      -7.387936     -5.911959     13.701830
  H      -6.171216     -9.165948     10.867654
  H      -4.656472     -8.415073      9.062289
  N      -3.636215     -1.830990      4.735621
  H      -4.213568     -1.568608      5.542613
  H      -3.867840     -1.161924      3.994313
  H      -2.666128     -1.627347      4.996480
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611633388111
  N      -2.382821     -3.910657      2.666915
  C      -2.228147     -5.092205      1.807161
  C      -2.774207     -6.315944      2.532787
  N      -4.087145     -5.997765      3.159444
  C      -5.187712     -5.966171      2.157938
  C      -6.309861     -5.046984      2.624772
  N      -5.726414     -3.804110      3.125593
  Mo     -3.912993     -3.993138      3.954072
  N      -3.651951     -4.994630      5.667195
  C      -3.620591     -6.449274      5.551314
  C      -4.403574     -6.877206      4.313431
  H      -4.096083     -6.941516      6.420808
  H      -2.583917     -6.846387      5.503654
  H      -5.477764     -6.760418      4.512672
  H      -4.211706     -7.938697      4.065298
  H      -6.981177     -4.882787      1.760937
  H      -6.927517     -5.560054      3.392524
  H      -4.760723     -5.562412      1.229615
  H      -5.555157     -6.988577      1.953055
  H      -1.169442     -5.299943      1.562072
  H      -2.743347     -4.970916      0.829177
  H      -2.091034     -6.585838      3.350718
  H      -2.858723     -7.183536      1.850924
  C      -0.406054     -2.827871      1.514083
  C      -1.809610     -2.674455      2.112084
  C      -2.793877     -2.019770      1.123814
  C      -2.494000     -0.553082      0.772586
  C      -3.685768      0.092238      0.118167
  C      -4.776794      0.518066      0.891491
  C      -5.929892      1.025295      0.300461
  C      -6.039626      1.131472     -1.097934
  C      -7.271103      1.653088     -1.728461
  C      -7.215541      2.426242     -2.902214
  C      -8.379339      2.913556     -3.496163
  C      -9.627462      2.639245     -2.930842
  C      -9.698889      1.871985     -1.765183
  C      -8.534927      1.384824     -1.171596
  C      -4.941615      0.718912     -1.872096
  C      -3.790128      0.208534     -1.274250
  C      -7.500844     -2.350915      2.101504
  C      -6.664417     -2.701158      3.339237
  C      -7.570279     -2.942048      4.568415
  C      -6.775409     -2.997079      5.882486
  C      -7.362304     -3.871750      6.948469
  C      -7.570141     -5.243374      6.713829
  C      -8.112530     -6.073440      7.688058
  C      -8.472710     -5.577480      8.957154
  C      -9.097060     -6.449344      9.972756
  C      -8.846360     -7.834520     10.000968
  C      -9.446330     -8.658161     10.951247
  C     -10.316323     -8.122185     11.903442
  C     -10.578073     -6.750068     11.890543
  C      -9.979317     -5.926306     10.938980
  C      -8.232097     -4.212359      9.202600
  C      -7.692522     -3.382922      8.221063
  C      -1.580349     -4.543942      6.998367
  C      -3.111074     -4.436426      6.911065
  C      -3.833857     -4.957063      8.184053
  C      -3.173284     -6.120365      8.947174
  C      -4.052881     -6.606157     10.068541
  C      -4.222007     -5.845045     11.234772
  C      -5.076400     -6.263212     12.251398
  C      -5.792065     -7.469124     12.147227
  C      -6.710722     -7.908370     13.218795
  C      -6.867527     -9.271410     13.526424
  C      -7.746588     -9.685412     14.526354
  C      -8.489271     -8.744328     15.244147
  C      -8.342411     -7.386545     14.950762
  C      -7.464032     -6.974043     13.950153
  C      -5.611815     -8.236956     10.985236
  C      -4.765286     -7.807987      9.964791
  H       0.264093     -3.338966      2.221059
  H       0.026568     -1.841498      1.290433
  H      -0.420849     -3.402346      0.575684
  H      -1.710998     -1.976024      2.963701
  H      -3.794701     -2.071323      1.585835
  H      -2.855478     -2.614971      0.196992
  H      -1.614691     -0.481342      0.114414
  H      -2.243627     -0.011678      1.702566
  H      -4.719150      0.451450      1.981938
  H      -6.753331      1.366142      0.930849
  H      -6.244863      2.668134     -3.339106
  H      -8.310637      3.518886     -4.402023
  H     -10.538134      3.020263     -3.395881
  H     -10.668905      1.642756     -1.319940
  H      -8.604703      0.763636     -0.276458
  H      -5.002833      0.771605     -2.960792
  H      -2.958247     -0.121601     -1.901613
  H      -8.256005     -3.121218      1.885093
  H      -6.858073     -2.235333      1.216800
  H      -8.036379     -1.403315      2.263090
  H      -6.041826     -1.815521      3.562625
  H      -8.112678     -3.889280      4.419271
  H      -8.340110     -2.154570      4.622776
  H      -6.636014     -1.977173      6.277972
  H      -5.758712     -3.386109      5.625870
  H      -7.306865     -5.663615      5.739832
  H      -8.290328     -7.124025      7.451238
  H      -8.143105     -8.265624      9.287716
  H      -9.217660     -9.725599     10.961672
  H     -10.772509     -8.764661     12.657667
  H     -11.258024     -6.317033     12.626919
  H     -10.218399     -4.861536     10.926912
  H      -8.459155     -3.793116     10.187754
  H      -7.521752     -2.326663      8.446322
  H      -1.127063     -4.069567      6.115464
  H      -1.193270     -4.046121      7.901338
  H      -1.245749     -5.590713      7.026424
  H      -3.351124     -3.361122      6.860138
  H      -3.940916     -4.117069      8.889606
  H      -4.860266     -5.240093      7.901957
  H      -2.206075     -5.785875      9.355647
  H      -2.953874     -6.958347      8.269220
  H      -3.667166     -4.910210     11.348962
  H      -5.172690     -5.660209     13.156296
  H      -6.276989    -10.013150     12.985450
  H      -7.846879    -10.748879     14.752052
  H      -9.178823     -9.067461     16.025961
  H      -8.928946     -6.643335     15.494259
  H      -7.386842     -5.913851     13.703422
  H      -6.170198     -9.166766     10.867731
  H      -4.656057     -8.415004      9.062356
  N      -3.636957     -1.830191      4.736356
  H      -4.214171     -1.567060      5.543205
  H      -3.868104     -1.161353      3.994701
  H      -2.666730     -1.627130      4.997129
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611633727814
  N      -2.384250     -3.910523      2.667302
  C      -2.230147     -5.092242      1.807663
  C      -2.776174     -6.315769      2.533666
  N      -4.088841     -5.997207      3.160638
  C      -5.189718     -5.965555      2.159493
  C      -6.311484     -5.045904      2.626383
  N      -5.727582     -3.803271      3.127263
  Mo     -3.913968     -3.992556      3.955042
  N      -3.652993     -4.993824      5.668316
  C      -3.622036     -6.448482      5.552603
  C      -4.405187     -6.876388      4.314835
  H      -4.097770     -6.940490      6.422104
  H      -2.585499     -6.845987      5.505148
  H      -5.479327     -6.759328      4.514243
  H      -4.213697     -7.937968      4.066804
  H      -6.982689     -4.881462      1.762505
  H      -6.929397     -5.558766      3.394074
  H      -4.762932     -5.562228      1.230884
  H      -5.557514     -6.987918      1.955039
  H      -1.171560     -5.300189      1.562224
  H      -2.745636     -4.970979      0.829831
  H      -2.092772     -6.585588      3.351435
  H      -2.861040     -7.183526      1.852058
  C      -0.407508     -2.828347      1.514008
  C      -1.811025     -2.674539      2.112005
  C      -2.795237     -2.020020      1.123573
  C      -2.495211     -0.553433      0.772164
  C      -3.686431      0.091833      0.116677
  C      -4.778296      0.517369      0.889000
  C      -5.930664      1.025026      0.296907
  C      -6.038798      1.131930     -1.101559
  C      -7.269353      1.654279     -1.733258
  C      -7.212084      2.428159     -2.906457
  C      -8.374986      2.916218     -3.501555
  C      -9.623900      2.641950     -2.937959
  C      -9.697023      1.874001     -1.772857
  C      -8.533957      1.386092     -1.178126
  C      -4.940023      0.719473     -1.874696
  C      -3.789259      0.208677     -1.275804
  C      -7.501774     -2.349481      2.103638
  C      -6.665259     -2.700115      3.341204
  C      -7.571028     -2.940855      4.570484
  C      -6.775911     -2.996423      5.884428
  C      -7.362271     -3.871854      6.950068
  C      -7.570551     -5.243242      6.714610
  C      -8.112481     -6.073889      7.688623
  C      -8.471763     -5.578759      8.958262
  C      -9.095882     -6.451133      9.973554
  C      -8.845201     -7.836313     10.001005
  C      -9.445072     -8.660460     10.950911
  C     -10.314962     -8.124966     11.903469
  C     -10.576676     -6.752823     11.891347
  C      -9.977998     -5.928553     10.940170
  C      -8.230660     -4.213852      9.204557
  C      -7.691519     -3.383853      8.223274
  C      -1.581048     -4.542771      6.998871
  C      -3.111791     -4.435546      6.911999
  C      -3.834077     -4.956287      8.185232
  C      -3.173365     -6.120046      8.947596
  C      -4.052662     -6.606286     10.068999
  C      -4.221724     -5.845482     11.235451
  C      -5.075876     -6.264072     12.252114
  C      -5.791322     -7.470115     12.147760
  C      -6.709710     -7.909744     13.219394
  C      -6.865939     -9.272866     13.526989
  C      -7.744642     -9.687238     14.527091
  C      -8.487525     -8.746453     15.245081
  C      -8.341246     -7.388610     14.951700
  C      -7.463232     -6.975734     13.950926
  C      -5.611087     -8.237639     10.985586
  C      -4.764819     -7.808251      9.965096
  H       0.262403     -3.339705      2.221025
  H       0.025511     -1.842147      1.290376
  H      -0.422469     -3.402829      0.575616
  H      -1.712338     -1.975873      2.963412
  H      -3.796068     -2.071363      1.585619
  H      -2.856906     -2.615357      0.196851
  H      -1.615346     -0.481743      0.114728
  H      -2.245557     -0.011772      1.702203
  H      -4.721848      0.450220      1.979475
  H      -6.754774      1.365685      0.926522
  H      -6.240779      2.670031     -3.341963
  H      -8.304947      3.522076     -4.406963
  H     -10.533870      3.023536     -3.403906
  H     -10.667660      1.644841     -1.328935
  H      -8.605017      0.764407     -0.283433
  H      -5.000067      0.772650     -2.963434
  H      -2.956730     -0.121268     -1.902407
  H      -8.256930     -3.119734      1.887038
  H      -6.859031     -2.233652      1.218941
  H      -8.037325     -1.401938      2.265517
  H      -6.042391     -1.814692      3.564657
  H      -8.113771     -3.887881      4.421309
  H      -8.340468     -2.153029      4.625123
  H      -6.636713     -1.976715      6.280494
  H      -5.759108     -3.384931      5.627334
  H      -7.307981     -5.662849      5.740158
  H      -8.290607     -7.124290      7.451218
  H      -8.141943     -8.266974      9.287482
  H      -9.216464     -9.727917     10.960710
  H     -10.771141     -8.767816     12.657380
  H     -11.256566     -6.320222     12.628031
  H     -10.217008     -4.863760     10.928663
  H      -8.456968     -3.795269     10.190150
  H      -7.520322     -2.327815      8.449233
  H      -1.128148     -4.068273      6.115831
  H      -1.193787     -4.044911      7.901743
  H      -1.246193     -5.589466      7.026780
  H      -3.352122     -3.360288      6.861189
  H      -3.940414     -4.116546      8.891187
  H      -4.860719     -5.238877      7.903563
  H      -2.206046     -5.785733      9.355974
  H      -2.954070     -6.957679      8.269188
  H      -3.667033     -4.910584     11.349836
  H      -5.172145     -5.661327     13.157186
  H      -6.275210    -10.014355     12.985881
  H      -7.844503    -10.750757     14.752733
  H      -9.176757     -9.069875     16.027058
  H      -8.927940     -6.645627     15.495338
  H      -7.386479     -5.915498     13.704241
  H      -6.169242     -9.167573     10.867946
  H      -4.655552     -8.415036      9.062511
  N      -3.637387     -1.829574      4.736977
  H      -4.214930     -1.565849      5.543389
  H      -3.867789     -1.161030      3.994844
  H      -2.667181     -1.627013      4.998168
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611633343582
  N      -2.385176     -3.910471      2.667614
  C      -2.231515     -5.092349      1.808089
  C      -2.777574     -6.315682      2.534368
  N      -4.090079     -5.996831      3.161521
  C      -5.191125     -5.965137      2.160591
  C      -6.312638     -5.045159      2.627453
  N      -5.728447     -3.802645      3.128288
  Mo     -3.914703     -3.992094      3.955656
  N      -3.653682     -4.993135      5.669044
  C      -3.623092     -6.447813      5.553531
  C      -4.406375     -6.875777      4.315887
  H      -4.099002     -6.939564      6.423086
  H      -2.586667     -6.845635      5.506221
  H      -5.480483     -6.758556      4.515411
  H      -4.215137     -7.937435      4.068001
  H      -6.983765     -4.880604      1.763537
  H      -6.930700     -5.557852      3.395137
  H      -4.764442     -5.562142      1.231789
  H      -5.559202     -6.987455      1.956424
  H      -1.173027     -5.300529      1.562409
  H      -2.747222     -4.971069      0.830379
  H      -2.094012     -6.585417      3.352040
  H      -2.862656     -7.183588      1.852978
  C      -0.408313     -2.828803      1.514147
  C      -1.811869     -2.674689      2.111984
  C      -2.795944     -2.020280      1.123335
  C      -2.495954     -0.553656      0.772105
  C      -3.686826      0.091554      0.115920
  C      -4.779508      0.516334      0.887517
  C      -5.931403      1.024198      0.294686
  C      -6.038239      1.132098     -1.103804
  C      -7.268194      1.654813     -1.736334
  C      -7.209763      2.429782     -2.908766
  C      -8.372081      2.918219     -3.504694
  C      -9.621577      2.643249     -2.942717
  C      -9.695858      1.874235     -1.778385
  C      -8.533370      1.385960     -1.182824
  C      -4.938682      0.720295     -1.876198
  C      -3.788396      0.209273     -1.276582
  C      -7.502477     -2.348479      2.104930
  C      -6.665933     -2.699344      3.342403
  C      -7.571596     -2.940014      4.571762
  C      -6.776332     -2.995881      5.885618
  C      -7.362273     -3.871801      6.951077
  C      -7.571107     -5.242985      6.715054
  C      -8.112732     -6.073968      7.688976
  C      -8.471168     -5.579379      8.959045
  C      -9.095153     -6.452055      9.974139
  C      -8.844770     -7.837301     10.000948
  C      -9.444611     -8.661732     10.950627
  C     -10.314190     -8.126449     11.903593
  C     -10.575578     -6.754232     11.892147
  C      -9.976907     -5.929673     10.941212
  C      -8.229472     -4.214663      9.205925
  C      -7.690619     -3.384355      8.224763
  C      -1.581339     -4.542123      6.999027
  C      -3.112090     -4.434831      6.912545
  C      -3.834033     -4.955417      8.186030
  C      -3.173404     -6.119597      8.947861
  C      -4.052574     -6.606172     10.069212
  C      -4.221440     -5.845767     11.235970
  C      -5.075391     -6.264744     12.252637
  C      -5.790823     -7.470786     12.147980
  C      -6.708956     -7.910817     13.219654
  C      -6.864815     -9.274041     13.527026
  C      -7.743252     -9.688790     14.527205
  C      -8.486218     -8.748289     15.245500
  C      -8.340292     -7.390362     14.952347
  C      -7.462548     -6.977104     13.951485
  C      -5.610796     -8.237887     10.985512
  C      -4.764711     -7.808122      9.965012
  H       0.261349     -3.340236      2.221349
  H       0.024998     -1.842760      1.290395
  H      -0.423309     -3.403445      0.575851
  H      -1.713217     -1.975812      2.963225
  H      -3.796864     -2.071690      1.585195
  H      -2.857371     -2.615564      0.196561
  H      -1.615688     -0.481770      0.115219
  H      -2.246885     -0.011986      1.702304
  H      -4.724059      0.448437      1.977992
  H      -6.756201      1.364223      0.923752
  H      -6.238006      2.672191     -3.342969
  H      -8.301143      3.524920     -4.409466
  H     -10.531096      3.025108     -3.409321
  H     -10.666952      1.644545     -1.335733
  H      -8.605283      0.763477     -0.288752
  H      -4.997755      0.774190     -2.964955
  H      -2.955237     -0.120125     -1.902636
  H      -8.257597     -3.118740      1.888221
  H      -6.859751     -2.232524      1.220235
  H      -8.038068     -1.400989      2.266974
  H      -6.042858     -1.814067      3.565851
  H      -8.114490     -3.886947      4.422568
  H      -8.340879     -2.152053      4.626579
  H      -6.637265     -1.976300      6.282055
  H      -5.759432     -3.383982      5.628205
  H      -7.309217     -5.662191      5.740249
  H      -8.291329     -7.124191      7.451126
  H      -8.141704     -8.267762      9.287109
  H      -9.216265     -9.729252     10.959905
  H     -10.770434     -8.769523     12.657277
  H     -11.255170     -6.321797     12.629205
  H     -10.215636     -4.864812     10.930238
  H      -8.455085     -3.796516     10.191841
  H      -7.518936     -2.328493      8.451181
  H      -1.128675     -4.067786      6.115775
  H      -1.193808     -4.044100      7.901697
  H      -1.246456     -5.588810      7.027046
  H      -3.352364     -3.359550      6.861742
  H      -3.939683     -4.115783      8.892213
  H      -4.860911     -5.237503      7.904704
  H      -2.205970     -5.785557      9.356200
  H      -2.954300     -6.956974      8.269082
  H      -3.666728     -4.910912     11.350619
  H      -5.171503     -5.662353     13.157965
  H      -6.273990    -10.015274     12.985668
  H      -7.842844    -10.752373     14.752665
  H      -9.175231     -9.072003     16.027551
  H      -8.927054     -6.647606     15.496228
  H      -7.386013     -5.916804     13.704991
  H      -6.168924     -9.167824     10.867729
  H      -4.655561     -8.414579      9.062196
  N      -3.637785     -1.829018      4.737196
  H      -4.215417     -1.565043      5.543453
  H      -3.867969     -1.160703      3.994801
  H      -2.667566     -1.626656      4.998471
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611633651098
  N      -2.385986     -3.910581      2.667717
  C      -2.232832     -5.092624      1.808307
  C      -2.778830     -6.315755      2.534942
  N      -4.091125     -5.996627      3.162385
  C      -5.192403     -5.964934      2.161737
  C      -6.313662     -5.044687      2.628660
  N      -5.729208     -3.802232      3.129354
  Mo     -3.915255     -3.991765      3.956164
  N      -3.654128     -4.992518      5.669692
  C      -3.623758     -6.447207      5.554401
  C      -4.407241     -6.875342      4.316955
  H      -4.099680     -6.938728      6.424081
  H      -2.587400     -6.845206      5.507089
  H      -5.481320     -6.758109      4.516650
  H      -4.216110     -7.937054      4.069226
  H      -6.984823     -4.880071      1.764783
  H      -6.931739     -5.557226      3.396433
  H      -4.765897     -5.562272      1.232710
  H      -5.560763     -6.987216      1.957880
  H      -1.174475     -5.301038      1.562270
  H      -2.748901     -4.971328      0.830794
  H      -2.095032     -6.585373      3.352460
  H      -2.864165     -7.183823      1.853790
  C      -0.409040     -2.829440      1.514004
  C      -1.812618     -2.675016      2.111713
  C      -2.796563     -2.020698      1.122855
  C      -2.496643     -0.553986      0.771960
  C      -3.687191      0.091245      0.115210
  C      -4.780574      0.515373      0.886182
  C      -5.932029      1.023503      0.292733
  C      -6.037722      1.132360     -1.105768
  C      -7.267103      1.655521     -1.739000
  C      -7.207581      2.431542     -2.910694
  C      -8.369338      2.920448     -3.507320
  C      -9.619374      2.644903     -2.946808
  C      -9.694743      1.874856     -1.783224
  C      -8.532807      1.386126     -1.186962
  C      -4.937498      0.721107     -1.877531
  C      -3.787660      0.209806     -1.277307
  C      -7.503077     -2.347797      2.106054
  C      -6.666575     -2.698794      3.343503
  C      -7.572147     -2.939435      4.572892
  C      -6.776827     -2.995482      5.886695
  C      -7.362439     -3.871805      6.952002
  C      -7.571678     -5.242833      6.715518
  C      -8.113031     -6.074105      7.689364
  C      -8.470810     -5.579956      8.959776
  C      -9.094655     -6.452917      9.974688
  C      -8.844373     -7.838196     10.001040
  C      -9.444178     -8.662880     10.950519
  C     -10.313626     -8.127817     11.903736
  C     -10.574877     -6.755569     11.892785
  C      -9.976216     -5.930750     10.942066
  C      -8.228697     -4.215389      9.207131
  C      -7.690085     -3.384824      8.226070
  C      -1.581476     -4.541493      6.999214
  C      -3.112235     -4.434084      6.913000
  C      -3.833909     -4.954333      8.186757
  C      -3.173409     -6.118819      8.948255
  C      -4.052527     -6.605729     10.069494
  C      -4.221411     -5.845664     11.236490
  C      -5.075165     -6.265084     12.253121
  C      -5.790394     -7.471238     12.148194
  C      -6.708246     -7.911771     13.219887
  C      -6.863549     -9.275104     13.527098
  C      -7.741717     -9.690308     14.527318
  C      -8.484949     -8.750165     15.245822
  C      -8.339559     -7.392145     14.952849
  C      -7.462087     -6.978426     13.951930
  C      -5.610397     -8.237959     10.985485
  C      -4.764472     -7.807762      9.965011
  H       0.260422     -3.340830      2.221429
  H       0.024497     -1.843561      1.289984
  H      -0.424092     -3.404355      0.575875
  H      -1.713968     -1.975912      2.962774
  H      -3.797602     -2.072279      1.584445
  H      -2.857630     -2.615832      0.195960
  H      -1.616031     -0.481846      0.115557
  H      -2.248079     -0.012428      1.702368
  H      -4.725999      0.446798      1.976658
  H      -6.757423      1.362970      0.921325
  H      -6.235400      2.674367     -3.343720
  H      -8.297567      3.527976     -4.411472
  H     -10.528463      3.027108     -3.413964
  H     -10.666264      1.644732     -1.341736
  H      -8.605514      0.762875     -0.293487
  H      -4.995713      0.775705     -2.966299
  H      -2.953963     -0.119133     -1.902887
  H      -8.258174     -3.118073      1.889280
  H      -6.860338     -2.231838      1.221369
  H      -8.038689     -1.400331      2.268151
  H      -6.043333     -1.813622      3.566895
  H      -8.115101     -3.886326      4.423663
  H      -8.341406     -2.151454      4.627817
  H      -6.637906     -1.976000      6.283444
  H      -5.759824     -3.383213      5.629080
  H      -7.310311     -5.661716      5.740438
  H      -8.292012     -7.124176      7.451132
  H      -8.141390     -8.268450      9.286991
  H      -9.215925     -9.730422     10.959456
  H     -10.769939     -8.771102     12.657201
  H     -11.254294     -6.323287     12.630095
  H     -10.214813     -4.865854     10.931487
  H      -8.453811     -3.797610     10.193290
  H      -7.518047     -2.329091      8.452829
  H      -1.128941     -4.067514      6.115700
  H      -1.193732     -4.043122      7.901606
  H      -1.246594     -5.588171      7.027602
  H      -3.352373     -3.358773      6.862044
  H      -3.938921     -4.114674      8.893005
  H      -4.861007     -5.235945      7.905752
  H      -2.205904     -5.784992      9.356603
  H      -2.954430     -6.956001      8.269199
  H      -3.666835     -4.910756     11.351363
  H      -5.171278     -5.663010     13.158662
  H      -6.272477    -10.016005     12.985552
  H      -7.840888    -10.753954     14.752665
  H      -9.173761     -9.074234     16.027904
  H      -8.926539     -6.649687     15.496902
  H      -7.385892     -5.918071     13.705567
  H      -6.168381     -9.167974     10.867621
  H      -4.655310     -8.413933      9.062009
  N      -3.638210     -1.828482      4.737146
  H      -4.216290     -1.564256      5.542990
  H      -3.867902     -1.160446      3.994363
  H      -2.668107     -1.626248      4.998920
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611633562198
  N      -2.386719     -3.910875      2.667732
  C      -2.234043     -5.093117      1.808498
  C      -2.779977     -6.316003      2.535563
  N      -4.092081     -5.996588      3.163271
  C      -5.193589     -5.965004      2.162891
  C      -6.314641     -5.044532      2.629848
  N      -5.729993     -3.802027      3.130220
  Mo     -3.915820     -3.991512      3.956500
  N      -3.654464     -4.991849      5.670223
  C      -3.624251     -6.446559      5.555297
  C      -4.407966     -6.875013      4.318109
  H      -4.100088     -6.937784      6.425190
  H      -2.587936     -6.844659      5.507914
  H      -5.482023     -6.757855      4.517971
  H      -4.216806     -7.936778      4.070619
  H      -6.985933     -4.879989      1.766061
  H      -6.932613     -5.556882      3.397828
  H      -4.767273     -5.562702      1.233624
  H      -5.562188     -6.987279      1.959396
  H      -1.175819     -5.301778      1.562116
  H      -2.750499     -4.971872      0.831185
  H      -2.095969     -6.585448      3.352963
  H      -2.865554     -7.184260      1.854686
  C      -0.409576     -2.830354      1.513842
  C      -1.813188     -2.675564      2.111388
  C      -2.796923     -2.021283      1.122277
  C      -2.496973     -0.554489      0.771743
  C      -3.687241      0.090869      0.114626
  C      -4.780942      0.514918      0.885195
  C      -5.932059      1.023347      0.291339
  C      -6.037093      1.132592     -1.107177
  C      -7.266027      1.656211     -1.740864
  C      -7.205704      2.432670     -2.912234
  C      -8.367024      2.922053     -3.509301
  C      -9.617428      2.646566     -2.949572
  C      -9.693594      1.876093     -1.786321
  C      -8.532090      1.386888     -1.189615
  C      -4.936578      0.721326     -1.878540
  C      -3.787086      0.209736     -1.277917
  C      -7.503702     -2.347498      2.106713
  C      -6.667294     -2.698456      3.344221
  C      -7.572823     -2.938990      4.573625
  C      -6.777526     -2.995119      5.887418
  C      -7.362870     -3.871791      6.952598
  C      -7.572380     -5.242705      6.715723
  C      -8.113442     -6.074251      7.689503
  C      -8.470677     -5.580482      8.960214
  C      -9.094312     -6.453720      9.974997
  C      -8.843965     -7.839001     10.001006
  C      -9.443642     -8.663915     10.950367
  C     -10.313023     -8.129087     11.903786
  C     -10.574319     -6.756849     11.893186
  C      -9.975760     -5.931795     10.942607
  C      -8.228300     -4.216033      9.207961
  C      -7.689949     -3.385222      8.226976
  C      -1.581580     -4.540618      6.999329
  C      -3.112359     -4.433123      6.913301
  C      -3.833810     -4.952912      8.187348
  C      -3.173365     -6.117475      8.948775
  C      -4.052496     -6.604769     10.069831
  C      -4.221625     -5.845040     11.237020
  C      -5.075205     -6.265008     12.253556
  C      -5.790037     -7.471379     12.148329
  C      -6.707587     -7.912581     13.219998
  C      -6.862238     -9.276057     13.526916
  C      -7.740119     -9.691878     14.527120
  C      -8.483698     -8.752224     15.245911
  C      -8.338944     -7.394068     14.953253
  C      -7.461758     -6.979729     13.952333
  C      -5.609889     -8.237701     10.985386
  C      -4.764097     -7.806973      9.965015
  H       0.259717     -3.341597      2.221533
  H       0.024136     -1.844636      1.289462
  H      -0.424655     -3.405624      0.575930
  H      -1.714508     -1.976239      2.962267
  H      -3.798117     -2.073015      1.583511
  H      -2.857562     -2.616237      0.195239
  H      -1.616124     -0.482192      0.115673
  H      -2.248729     -0.013108      1.702339
  H      -4.726862      0.446112      1.975684
  H      -6.757727      1.362739      0.919616
  H      -6.233227      2.675411     -3.344638
  H      -8.294654      3.529927     -4.413173
  H     -10.526185      3.029140     -3.417071
  H     -10.665414      1.646026     -1.345465
  H      -8.605379      0.763343     -0.296391
  H      -4.994310      0.776207     -2.967322
  H      -2.953147     -0.119191     -1.903182
  H      -8.258822     -3.117767      1.889977
  H      -6.860925     -2.231714      1.222035
  H      -8.039275     -1.399994      2.268699
  H      -6.043931     -1.813335      3.567473
  H      -8.115863     -3.885826      4.424373
  H      -8.342089     -2.151009      4.628547
  H      -6.638806     -1.975708      6.284430
  H      -5.760409     -3.382498      5.629722
  H      -7.311451     -5.661310      5.740412
  H      -8.292707     -7.124202      7.450945
  H      -8.141060     -8.269050      9.286751
  H      -9.215337     -9.731448     10.959081
  H     -10.769299     -8.772572     12.657104
  H     -11.253637     -6.324719     12.630678
  H     -10.214372     -4.866899     10.932307
  H      -8.453041     -3.798599     10.194319
  H      -7.517681     -2.329581      8.453992
  H      -1.129116     -4.067168      6.115495
  H      -1.193685     -4.041720      7.901371
  H      -1.246708     -5.587281      7.028311
  H      -3.352354     -3.357791      6.862025
  H      -3.938369     -4.113083      8.893466
  H      -4.861071     -5.234242      7.906650
  H      -2.205894     -5.783675      9.357218
  H      -2.954314     -6.954524      8.269579
  H      -3.667339     -4.909989     11.352121
  H      -5.171488     -5.663243     13.159287
  H      -6.270860    -10.016529     12.985116
  H      -7.838789    -10.755613     14.752267
  H      -9.172306     -9.076776     16.027973
  H      -8.926209     -6.652012     15.497544
  H      -7.385985     -5.919293     13.706189
  H      -6.167631     -9.167845     10.867397
  H      -4.654789     -8.412857      9.061840
  N      -3.638789     -1.827883      4.736685
  H      -4.217489     -1.563369      5.541976
  H      -3.867820     -1.160136      3.993456
  H      -2.668871     -1.625732      4.999170
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611633864009
  N      -2.387304     -3.911295      2.667588
  C      -2.235138     -5.093692      1.808487
  C      -2.780964     -6.316351      2.536003
  N      -4.092842     -5.996659      3.164046
  C      -5.194621     -5.965118      2.163975
  C      -6.315453     -5.044486      2.631113
  N      -5.730612     -3.801908      3.131125
  Mo     -3.916156     -3.991392      3.956761
  N      -3.654493     -4.991381      5.670633
  C      -3.624425     -6.446107      5.556043
  C      -4.408457     -6.874836      4.319139
  H      -4.100070     -6.937063      6.426186
  H      -2.588140     -6.844259      5.508443
  H      -5.482481     -6.757784      4.519201
  H      -4.217204     -7.936632      4.071844
  H      -6.987009     -4.880024      1.767517
  H      -6.933190     -5.556681      3.399379
  H      -4.768529     -5.563081      1.234497
  H      -5.563452     -6.987372      1.960766
  H      -1.177060     -5.302579      1.561693
  H      -2.752053     -4.972499      0.831412
  H      -2.096738     -6.585649      3.353268
  H      -2.866822     -7.184765      1.855358
  C      -0.409979     -2.831271      1.513584
  C      -1.813649     -2.676206      2.110947
  C      -2.797175     -2.021966      1.121572
  C      -2.497330     -0.555007      0.771593
  C      -3.687368      0.090480      0.114206
  C      -4.781540      0.513983      0.884396
  C      -5.932353      1.022698      0.290197
  C      -6.036592      1.132794     -1.108311
  C      -7.265137      1.656858     -1.742385
  C      -7.204068      2.434109     -2.913193
  C      -8.364999      2.923962     -3.510616
  C      -9.615753      2.648156     -2.951823
  C      -9.692659      1.876890     -1.789146
  C      -8.531540      1.387225     -1.192075
  C      -4.935634      0.722000     -1.879300
  C      -3.786464      0.210119     -1.278330
  C      -7.504202     -2.347384      2.107337
  C      -6.667878     -2.698223      3.344923
  C      -7.573379     -2.938661      4.574324
  C      -6.778144     -2.994868      5.888123
  C      -7.363369     -3.871798      6.953181
  C      -7.573040     -5.242641      6.715974
  C      -8.113900     -6.074421      7.689657
  C      -8.470795     -5.580951      8.960585
  C      -9.094265     -6.454405      9.975276
  C      -8.843825     -7.839681     10.001067
  C      -9.443357     -8.664732     10.950401
  C     -10.312683     -8.130064     11.903969
  C     -10.574085     -6.757853     11.893557
  C      -9.975646     -5.932658     10.943027
  C      -8.228275     -4.216599      9.208652
  C      -7.690098     -3.385569      8.227761
  C      -1.581393     -4.539984      6.999352
  C      -3.112192     -4.432317      6.913465
  C      -3.833491     -4.951545      8.187807
  C      -3.173119     -6.116047      8.949365
  C      -4.052356     -6.603669     10.070193
  C      -4.221792     -5.844248     11.237536
  C      -5.075279     -6.264710     12.253937
  C      -5.789741     -7.471266     12.148390
  C      -6.707032     -7.913142     13.220008
  C      -6.861138     -9.276771     13.526515
  C      -7.738757     -9.693228     14.526674
  C      -8.482602     -8.754073     15.245833
  C      -8.338385     -7.395764     14.953604
  C      -7.461459     -6.980788     13.952720
  C      -5.609419     -8.237207     10.985216
  C      -4.763679     -7.806004      9.965007
  H       0.259228     -3.342240      2.221548
  H       0.023766     -1.845660      1.288808
  H      -0.425005     -3.406927      0.575908
  H      -1.714962     -1.976690      2.961669
  H      -3.798562     -2.074056      1.582336
  H      -2.857183     -2.616607      0.194291
  H      -1.616268     -0.482418      0.115839
  H      -2.249436     -0.013905      1.702444
  H      -4.728092      0.444550      1.974873
  H      -6.758404      1.361663      0.918198
  H      -6.231311      2.677060     -3.344843
  H      -8.292085      3.532468     -4.414018
  H     -10.524214      3.031099     -3.419594
  H     -10.664768      1.646575     -1.349054
  H      -8.605370      0.763094     -0.299307
  H      -4.992765      0.777525     -2.968079
  H      -2.952147     -0.118417     -1.903296
  H      -8.259451     -3.117571      1.890744
  H      -6.861399     -2.231930      1.222639
  H      -8.039620     -1.399759      2.269119
  H      -6.044439     -1.813117      3.568011
  H      -8.116533     -3.885423      4.425015
  H      -8.342684     -2.150704      4.629224
  H      -6.639605     -1.975518      6.285356
  H      -5.760946     -3.382002      5.630450
  H      -7.312415     -5.661016      5.740487
  H      -8.293362     -7.124273      7.450820
  H      -8.141047     -8.269610      9.286613
  H      -9.214962     -9.732245     10.959013
  H     -10.768847     -8.773683     12.657239
  H     -11.253358     -6.325804     12.631141
  H     -10.214331     -4.867776     10.932874
  H      -8.452814     -3.799480     10.195146
  H      -7.517706     -2.329988      8.454966
  H      -1.128937     -4.067175      6.115173
  H      -1.193364     -4.040503      7.901018
  H      -1.246616     -5.586655      7.029031
  H      -3.351973     -3.356954      6.861786
  H      -3.937686     -4.111431      8.893643
  H      -4.860886     -5.232694      7.907428
  H      -2.205745     -5.782197      9.357984
  H      -2.953893     -6.953032      8.270145
  H      -3.667776     -4.909062     11.352857
  H      -5.171780     -5.663227     13.159830
  H      -6.269519    -10.016813     12.984393
  H      -7.837001    -10.757060     14.751542
  H      -9.171032     -9.079125     16.027843
  H      -8.925877     -6.654118     15.498206
  H      -7.386049     -5.920260     13.706869
  H      -6.167005     -9.167416     10.867045
  H      -4.654223     -8.411613      9.061667
  N      -3.639247     -1.827355      4.736071
  H      -4.218785     -1.562647      5.540683
  H      -3.867554     -1.159884      3.992380
  H      -2.669606     -1.625095      4.999486
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611634769973
  N      -2.387862     -3.911658      2.667501
  C      -2.236096     -5.094188      1.808544
  C      -2.781876     -6.316635      2.536459
  N      -4.093570     -5.996666      3.164753
  C      -5.195575     -5.965132      2.164931
  C      -6.316224     -5.044395      2.632268
  N      -5.731230     -3.801722      3.131905
  Mo     -3.916522     -3.991233      3.956973
  N      -3.654580     -4.990915      5.670967
  C      -3.624697     -6.445665      5.556738
  C      -4.409001     -6.874617      4.320069
  H      -4.100205     -6.936325      6.427114
  H      -2.588450     -6.843899      5.508961
  H      -5.482991     -6.757618      4.520270
  H      -4.217644     -7.936436      4.072956
  H      -6.988096     -4.880053      1.768896
  H      -6.933679     -5.556457      3.400844
  H      -4.769656     -5.563243      1.235314
  H      -5.564570     -6.987369      1.961907
  H      -1.178127     -5.303265      1.561453
  H      -2.753351     -4.973102      0.831637
  H      -2.097519     -6.585824      3.353648
  H      -2.867993     -7.185170      1.855997
  C      -0.410236     -2.832091      1.513600
  C      -1.814010     -2.676771      2.110678
  C      -2.797233     -2.022551      1.120959
  C      -2.497450     -0.555439      0.771495
  C      -3.687285      0.090163      0.113860
  C      -4.781868      0.513183      0.883721
  C      -5.932446      1.022081      0.289221
  C      -6.036007      1.132854     -1.109283
  C      -7.264280      1.657193     -1.743685
  C      -7.202669      2.435017     -2.914079
  C      -8.363329      2.925154     -3.511791
  C      -9.614334      2.649051     -2.953714
  C      -9.691775      1.877201     -1.791464
  C      -8.530928      1.387257     -1.194094
  C      -4.934655      0.722516     -1.879945
  C      -3.785736      0.210448     -1.278668
  C      -7.504762     -2.347296      2.107837
  C      -6.668461     -2.697950      3.345491
  C      -7.573960     -2.938227      4.574908
  C      -6.778784     -2.994539      5.888725
  C      -7.363950     -3.871672      6.953675
  C      -7.573814     -5.242448      6.716143
  C      -8.114499     -6.074443      7.689724
  C      -8.471032     -5.581249      8.960873
  C      -9.094330     -6.454861      9.975537
  C      -8.843935     -7.840156     10.001073
  C      -9.443250     -8.665259     10.950503
  C     -10.312298     -8.130653     11.904367
  C     -10.573696     -6.758445     11.894139
  C      -9.975468     -5.933197     10.943529
  C      -8.228321     -4.217009      9.209246
  C      -7.690315     -3.385764      8.228443
  C      -1.581333     -4.539184      6.999330
  C      -3.112159     -4.431491      6.913574
  C      -3.833283     -4.950338      8.188157
  C      -3.172783     -6.114640      8.949876
  C      -4.052078     -6.602655     10.070491
  C      -4.221618     -5.843700     11.238107
  C      -5.075060     -6.264648     12.254354
  C      -5.789382     -7.471229     12.148337
  C      -6.706468     -7.913784     13.219862
  C      -6.860359     -9.277600     13.525620
  C      -7.737749     -9.694735     14.525693
  C      -8.481573     -8.756085     15.245514
  C      -8.337577     -7.397583     14.954038
  C      -7.460877     -6.981933     13.953239
  C      -5.609074     -8.236650     10.984799
  C      -4.763371     -7.804971      9.964782
  H       0.258897     -3.342742      2.221857
  H       0.023484     -1.846543      1.288484
  H      -0.425098     -3.408107      0.576144
  H      -1.715367     -1.977103      2.961276
  H      -3.798843     -2.074984      1.581187
  H      -2.856544     -2.616888      0.193441
  H      -1.616191     -0.482620      0.116033
  H      -2.249896     -0.014578      1.702576
  H      -4.728976      0.443218      1.974191
  H      -6.758815      1.360686      0.916992
  H      -6.229710      2.678179     -3.345157
  H      -8.290025      3.534120     -4.414851
  H     -10.522583      3.032226     -3.421701
  H     -10.664091      1.646648     -1.351957
  H      -8.605163      0.762679     -0.301675
  H      -4.991262      0.778562     -2.968722
  H      -2.951074     -0.117714     -1.903369
  H      -8.260241     -3.117331      1.891505
  H      -6.861971     -2.232284      1.223074
  H      -8.039913     -1.399475      2.269361
  H      -6.044991     -1.812828      3.568405
  H      -8.117325     -3.884862      4.425540
  H      -8.343222     -2.150215      4.629771
  H      -6.640424     -1.975236      6.286143
  H      -5.761532     -3.381513      5.631133
  H      -7.313522     -5.660598      5.740475
  H      -8.294150     -7.124207      7.450636
  H      -8.141468     -8.270070      9.286303
  H      -9.214876     -9.732777     10.958979
  H     -10.768221     -8.774345     12.657720
  H     -11.252797     -6.326400     12.631886
  H     -10.214139     -4.868313     10.933523
  H      -8.452611     -3.800218     10.195873
  H      -7.517772     -2.330251      8.455845
  H      -1.128932     -4.066839      6.114880
  H      -1.193229     -4.039251      7.900715
  H      -1.246602     -5.585850      7.029511
  H      -3.351876     -3.356133      6.861553
  H      -3.937334     -4.109960      8.893708
  H      -4.860743     -5.231548      7.908087
  H      -2.205580     -5.780578      9.358711
  H      -2.953233     -6.951546      8.270661
  H      -3.667691     -4.908504     11.353755
  H      -5.171626     -5.663547     13.160490
  H      -6.268738    -10.017246     12.982962
  H      -7.835822    -10.758699     14.750006
  H      -9.169839     -9.081666     16.027446
  H      -8.925064     -6.656336     15.499187
  H      -7.385628     -5.921265     13.707949
  H      -6.166706     -9.166777     10.866254
  H      -4.653928     -8.410190      9.061179
  N      -3.639727     -1.826795      4.735446
  H      -4.219972     -1.561982      5.539504
  H      -3.867476     -1.159500      3.991428
  H      -2.670336     -1.624345      4.999634
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611639460437
  N      -2.386092     -3.911026      2.667050
  C      -2.234316     -5.093069      1.807379
  C      -2.781102     -6.315871      2.534037
  N      -4.092771     -5.995610      3.162286
  C      -5.194607     -5.962451      2.162220
  C      -6.314893     -5.041582      2.630356
  N      -5.729318     -3.799693      3.131366
  Mo     -3.914729     -3.991072      3.956417
  N      -3.653132     -4.992703      5.669349
  C      -3.624709     -6.447443      5.553989
  C      -4.409088     -6.874574      4.316677
  H      -4.100896     -6.938307      6.423897
  H      -2.588838     -6.846640      5.506120
  H      -5.483018     -6.756857      4.516767
  H      -4.218439     -7.936274      4.068498
  H      -6.986653     -4.876033      1.767126
  H      -6.932689     -5.554087      3.398370
  H      -4.768258     -5.559600      1.233212
  H      -5.563961     -6.984306      1.957970
  H      -1.176268     -5.302345      1.560779
  H      -2.750864     -4.971211      0.830186
  H      -2.097217     -6.586303      3.351200
  H      -2.867659     -7.183645      1.852661
  C      -0.408719     -2.830983      1.512965
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  C      -2.795847     -2.021430      1.121541
  C      -2.496081     -0.554455      0.771438
  C      -3.686638      0.090937      0.114885
  C      -4.780083      0.514704      0.885937
  C      -5.931610      1.022852      0.292627
  C      -6.037286      1.132024     -1.105845
  C      -7.266815      1.655121     -1.738915
  C      -7.207474      2.431452     -2.910394
  C      -8.369356      2.920282     -3.506821
  C      -9.619295      2.644332     -2.946322
  C      -9.694473      1.873944     -1.782965
  C      -8.532421      1.385282     -1.186887
  C      -4.937012      0.721152     -1.877710
  C      -3.787108      0.209877     -1.277601
  C      -7.502330     -2.343310      2.109230
  C      -6.665920     -2.695691      3.346360
  C      -7.571676     -2.936448      4.575646
  C      -6.776666     -2.994796      5.889548
  C      -7.362633     -3.873244      6.952948
  C      -7.571643     -5.243743      6.713068
  C      -8.112383     -6.077599      7.684932
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  C      -9.092810     -6.462180      9.969800
  C      -8.842000     -7.847417      9.992797
  C      -9.441018     -8.674413     10.940768
  C     -10.310254     -8.141839     11.895581
  C     -10.572265     -6.769730     11.887677
  C      -9.974269     -5.942579     10.938582
  C      -8.228029     -4.222725      9.207390
  C      -7.690038     -3.389501      8.228275
  C      -1.579685     -4.545303      6.998890
  C      -3.110271     -4.434823      6.912481
  C      -3.833106     -4.952883      8.186478
  C      -3.175079     -6.118378      8.948484
  C      -4.054944     -6.602998     10.070138
  C      -4.220394     -5.843214     11.237761
  C      -5.074261     -6.260822     12.255067
  C      -5.793161     -7.464744     12.150080
  C      -6.710255     -7.904005     13.222977
  C      -6.868216     -9.267226     13.529250
  C      -7.745083     -9.681232     14.531097
  C      -8.484335     -8.739971     15.252189
  C      -8.336413     -7.382026     14.960061
  C      -7.460216     -6.969514     13.957545
  C      -5.617145     -8.230923     10.986363
  C      -4.770971     -7.802597      9.965371
  H       0.260836     -3.341980      2.220572
  H       0.024812     -1.845241      1.288312
  H      -0.423930     -3.406403      0.575154
  H      -1.713210     -1.976585      2.961572
  H      -3.797163     -2.073618      1.582419
  H      -2.855902     -2.615978      0.194208
  H      -1.615510     -0.482039      0.115025
  H      -2.247598     -0.013315      1.702099
  H      -4.725622      0.445755      1.976398
  H      -6.757033      1.362057      0.921309
  H      -6.235367      2.674521     -3.343430
  H      -8.297792      3.528053     -4.410824
  H     -10.528485      3.026513     -3.413304
  H     -10.665936      1.643507     -1.341519
  H      -8.604978      0.761772     -0.293588
  H      -4.995211      0.776007     -2.966465
  H      -2.953338     -0.118807     -1.903218
  H      -8.258654     -3.112385      1.892510
  H      -6.859695     -2.228066      1.224386
  H      -8.036475     -1.395079      2.271708
  H      -6.042045     -1.811081      3.570168
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  H      -8.340169     -2.147753      4.631272
  H      -6.637633     -1.976071      6.288196
  H      -5.759940     -3.382692      5.631655
  H      -7.310471     -5.660151      5.736883
  H      -8.291162     -7.127125      7.444158
  H      -8.139474     -8.275876      9.277186
  H      -9.212320     -9.741877     10.947258
  H     -10.765846     -8.787036     12.647843
  H     -11.251924     -6.339323     12.625866
  H     -10.213501     -4.877804     10.930307
  H      -8.453134     -3.808932     10.192119
  H      -7.518253     -2.334294      8.457536
  H      -1.126080     -4.073160      6.114955
  H      -1.191073     -4.046793      7.900830
  H      -1.247016     -5.592645      7.028369
  H      -3.348112     -3.359036      6.860859
  H      -3.936243     -4.112493      8.892144
  H      -4.860868     -5.232407      7.905847
  H      -2.206790     -5.786521      9.356542
  H      -2.958157     -6.956372      8.269761
  H      -3.662777     -4.910118     11.352660
  H      -5.167446     -5.659219     13.161221
  H      -6.280064    -10.009031     12.985773
  H      -7.846273    -10.744825     14.755790
  H      -9.172128     -9.063089     16.035558
  H      -8.920335     -6.638688     15.506193
  H      -7.381935     -5.909124     13.712004
  H      -6.178342     -9.158971     10.868364
  H      -4.664756     -8.408407      9.061773
  N      -3.636616     -1.827753      4.737368
  H      -4.215558     -1.563811      5.542673
  H      -3.865337     -1.159237      3.994714
  H      -2.666799     -1.625703      5.000363
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611561684726
  N      -2.385945     -3.911603      2.665201
  C      -2.237648     -5.094775      1.806417
  C      -2.784313     -6.316109      2.535540
  N      -4.094032     -5.993439      3.166645
  C      -5.198206     -5.959760      2.169162
  C      -6.316356     -5.037197      2.639153
  N      -5.728408     -3.795580      3.138280
  Mo     -3.911697     -3.988219      3.958394
  N      -3.647920     -4.988808      5.671594
  C      -3.621620     -6.443695      5.557906
  C      -4.408534     -6.871315      4.322330
  H      -4.097464     -6.932683      6.429067
  H      -2.586385     -6.844420      5.509183
  H      -5.482032     -6.753055      4.524359
  H      -4.218834     -7.933286      4.074612
  H      -6.989771     -4.871365      1.777266
  H      -6.933064     -5.548568      3.408790
  H      -4.773581     -5.558267      1.238779
  H      -5.569378     -6.981305      1.966636
  H      -1.180451     -5.305664      1.557583
  H      -2.756407     -4.973164      0.830369
  H      -2.098810     -6.586540      3.351351
  H      -2.873624     -7.184487      1.855292
  C      -0.409856     -2.834873      1.505903
  C      -1.812326     -2.677822      2.105633
  C      -2.797073     -2.024502      1.116758
  C      -2.497954     -0.557705      0.765295
  C      -3.689029      0.086896      0.108900
  C      -4.782463      0.510388      0.880113
  C      -5.934359      1.017885      0.286975
  C      -6.040467      1.126634     -1.111489
  C      -7.270370      1.648985     -1.744410
  C      -7.211558      2.425620     -2.915723
  C      -8.373770      2.913735     -3.512070
  C      -9.623530      2.636721     -2.951682
  C      -9.698181      1.866019     -1.788497
  C      -8.535791      1.378102     -1.192479
  C      -4.940224      0.715988     -1.883543
  C      -3.789952      0.205378     -1.283602
  C      -7.502709     -2.338591      2.119204
  C      -6.663819     -2.690699      3.354729
  C      -7.567097     -2.929779      4.586225
  C      -6.769427     -2.987967      5.898548
  C      -7.352699     -3.866184      6.963677
  C      -7.564858     -5.236192      6.723755
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  C      -8.449904     -5.579913      8.972263
  C      -9.066446     -6.455557      9.989223
  C      -8.817673     -7.841201     10.009037
  C      -9.409028     -8.667719     10.962225
  C     -10.268354     -8.134246     11.925504
  C     -10.528647     -6.761816     11.920490
  C      -9.938309     -5.935158     10.966196
  C      -8.205486     -4.216539      9.222786
  C      -7.672659     -3.383077      8.241149
  C      -1.576448     -4.540717      7.004684
  C      -3.106860     -4.430011      6.915071
  C      -3.832669     -4.947175      8.187720
  C      -3.175613     -6.111130      8.952927
  C      -4.061148     -6.600107     10.068186
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  C      -8.524969     -8.759333     15.211202
  C      -8.384117     -7.400881     14.917897
  C      -7.500866     -6.983829     13.923456
  C      -5.622804     -8.235714     10.971476
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  H       0.260447     -3.345023      2.213410
  H       0.023956     -1.849842      1.278695
  H      -0.426982     -3.412014      0.569185
  H      -1.711552     -1.977057      2.955069
  H      -3.797986     -2.076622      1.578509
  H      -2.857552     -2.619623      0.189821
  H      -1.617866     -0.485621      0.108187
  H      -2.248906     -0.015758      1.695337
  H      -4.727746      0.441680      1.970567
  H      -6.759858      1.356724      0.915760
  H      -6.239594      2.669401     -3.348682
  H      -8.302671      3.521779     -4.415929
  H     -10.532995      3.018310     -3.418611
  H     -10.669509      1.634775     -1.347174
  H      -8.607855      0.754374     -0.299289
  H      -4.998793      0.770483     -2.972296
  H      -2.956229     -0.123217     -1.909331
  H      -8.260368     -3.107079      1.905042
  H      -6.862015     -2.225028      1.232745
  H      -8.035423     -1.389608      2.281964
  H      -6.038723     -1.806423      3.576381
  H      -8.112583     -3.875312      4.437636
  H      -8.334805     -2.140382      4.642897
  H      -6.629142     -1.969274      6.296793
  H      -5.753493     -3.376139      5.638527
  H      -7.309512     -5.652166      5.745865
  H      -8.282363     -7.119389      7.457365
  H      -8.122583     -8.270323      9.286581
  H      -9.181965     -9.735559     10.966085
  H     -10.717915     -8.779139     12.681661
  H     -11.200859     -6.330667     12.665034
  H     -10.175753     -4.869961     10.960820
  H      -8.424406     -3.804824     10.207053
  H      -7.498076     -2.328326      8.470342
  H      -1.120979     -4.069934      6.120985
  H      -1.189608     -4.040879      7.906654
  H      -1.243948     -5.588045      7.036427
  H      -3.344354     -3.354207      6.862019
  H      -3.938984     -4.106140      8.892158
  H      -4.859237     -5.228151      7.904177
  H      -2.211036     -5.776360      9.367322
  H      -2.951730     -6.947850      8.274900
  H      -3.687191     -4.905737     11.354203
  H      -5.203669     -5.662014     13.150078
  H      -6.289338    -10.016442     12.968949
  H      -7.867573    -10.760402     14.724946
  H      -9.218163     -9.085997     15.988311
  H      -8.978810     -6.660840     15.456841
  H      -7.427637     -5.923354     13.676701
  H      -6.178822     -9.166226     10.848882
  H      -4.654655     -8.407848      9.054348
  N      -3.630340     -1.824013      4.735952
  H      -4.208555     -1.559022      5.541411
  H      -3.859295     -1.156225      3.992732
  H      -2.660215     -1.622282      4.998034
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611637845262
  N      -2.385255     -3.911187      2.666167
  C      -2.235039     -5.093120      1.805988
  C      -2.782362     -6.315784      2.532494
  N      -4.093151     -5.994586      3.162140
  C      -5.195922     -5.959858      2.163095
  C      -6.315030     -5.038147      2.632595
  N      -5.727941     -3.797196      3.134234
  Mo     -3.912601     -3.990644      3.957134
  N      -3.650127     -4.993458      5.669234
  C      -3.623613     -6.448202      5.553378
  C      -4.409145     -6.874032      4.316281
  H      -4.100141     -6.938649      6.423349
  H      -2.588287     -6.848734      5.505023
  H      -5.482849     -6.755738      4.517237
  H      -4.219447     -7.935701      4.067297
  H      -6.987093     -4.871288      1.769845
  H      -6.932919     -5.550606      3.400568
  H      -4.770010     -5.556901      1.233923
  H      -5.566410     -6.981249      1.958621
  H      -1.177317     -5.303146      1.558633
  H      -2.752113     -4.970433      0.829177
  H      -2.097979     -6.587253      3.348903
  H      -2.870353     -7.183145      1.850783
  C      -0.408683     -2.831777      1.510071
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  C      -2.795979     -2.021660      1.120823
  C      -2.496438     -0.554719      0.770384
  C      -3.687478      0.090442      0.114456
  C      -4.780494      0.514195      0.886127
  C      -5.932543      1.021879      0.293446
  C      -6.039227      1.130560     -1.104983
  C      -7.269421      1.652857     -1.737389
  C      -7.211230      2.429138     -2.908962
  C      -8.373762      2.917120     -3.504823
  C      -9.623221      2.640338     -2.943658
  C      -9.697256      1.869993     -1.780195
  C      -8.534552      1.382194     -1.184679
  C      -4.939344      0.719799     -1.877474
  C      -3.788901      0.208997     -1.277995
  C      -7.500116     -2.338164      2.114436
  C      -6.663221     -2.692312      3.350751
  C      -7.568578     -2.932664      4.580449
  C      -6.773086     -2.994218      5.894010
  C      -7.359622     -3.874547      6.955591
  C      -7.573883     -5.243358      6.710818
  C      -8.115796     -6.079092      7.680395
  C      -8.468184     -5.591897      8.954919
  C      -9.091736     -6.469103      9.966286
  C      -8.849345     -7.855943      9.980656
  C      -9.447799     -8.684140     10.927930
  C     -10.307873     -8.151155     11.890784
  C     -10.561719     -6.777511     11.891290
  C      -9.964567     -5.949200     10.942679
  C      -8.220893     -4.229933      9.210738
  C      -7.682705     -3.394642      8.233492
  C      -1.575991     -4.548887      6.998938
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  C      -3.829992     -4.953351      8.186514
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  C      -4.052591     -6.600986     10.072150
  C      -4.221142     -5.838728     11.237733
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  C      -6.869876     -9.259447     13.532755
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  C      -8.495209     -8.729575     15.246196
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  C      -5.614100     -8.228955     10.989359
  C      -4.766661     -7.801856      9.968930
  H       0.261302     -3.343149      2.217006
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  H      -0.425014     -3.407075      0.572204
  H      -1.711604     -1.976873      2.959856
  H      -3.796898     -2.073734      1.582581
  H      -2.856867     -2.616231      0.193560
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  H      -6.757695      1.360919      0.922578
  H      -6.239511      2.672813     -3.342539
  H      -8.303089      3.524865     -4.408915
  H     -10.532921      3.021827     -3.410213
  H     -10.668330      1.638909     -1.338229
  H      -8.606196      0.758701     -0.291289
  H      -4.998315      0.774307     -2.966207
  H      -2.955491     -0.119685     -1.904095
  H      -8.257559     -3.106197      1.897916
  H      -6.858004     -2.223278      1.229167
  H      -8.032928     -1.389337      2.277812
  H      -6.038159     -1.808591      3.574726
  H      -8.114556     -3.877511      4.429338
  H      -8.335593     -2.142628      4.637364
  H      -6.632664     -1.976527      6.294732
  H      -5.756957     -3.382792      5.634933
  H      -7.316511     -5.656761      5.732366
  H      -8.299026     -7.126964      7.435774
  H      -8.153848     -8.284959      9.258559
  H      -9.225757     -9.753047     10.927508
  H     -10.762836     -8.797380     12.642552
  H     -11.234134     -6.346764     12.635868
  H     -10.197124     -4.882913     10.941422
  H      -8.442473     -3.820020     10.196852
  H      -7.506805     -2.340935      8.466511
  H      -1.121803     -4.077478      6.114911
  H      -1.186797     -4.050660      7.900776
  H      -1.244608     -5.596636      7.028647
  H      -3.342827     -3.360403      6.860716
  H      -3.933842     -4.112215      8.891195
  H      -4.857494     -5.233471      7.905506
  H      -2.204300     -5.784406      9.359043
  H      -2.953942     -6.956404      8.273317
  H      -3.665082     -4.904555     11.351437
  H      -5.173207     -5.650779     13.158364
  H      -6.277459    -10.001867     12.994778
  H      -7.849304    -10.734676     14.761027
  H      -9.185613     -9.051360     16.027814
  H      -8.938245     -6.628489     15.489455
  H      -7.393720     -5.902069     13.699194
  H      -6.174108     -9.157784     10.872373
  H      -4.658035     -8.409551      9.066885
  N      -3.632367     -1.827985      4.739004
  H      -4.210005     -1.564350      5.545342
  H      -3.861957     -1.158915      3.997115
  H      -2.662077     -1.626508      5.000692
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611615535041
  N      -2.387640     -3.910523      2.666184
  C      -2.235227     -5.092185      1.806090
  C      -2.781855     -6.315426      2.532144
  N      -4.093888     -5.995778      3.159908
  C      -5.195032     -5.962230      2.159204
  C      -6.315902     -5.042275      2.627476
  N      -5.731228     -3.800659      3.130129
  Mo     -3.916601     -3.991648      3.955184
  N      -3.655230     -4.994174      5.667601
  C      -3.627440     -6.448835      5.551670
  C      -4.410959     -6.875341      4.313622
  H      -4.104383     -6.939787      6.421141
  H      -2.591690     -6.848400      5.504349
  H      -5.485054     -6.757969      4.513031
  H      -4.219994     -7.936867      4.065008
  H      -6.987127     -4.876146      1.763933
  H      -6.933976     -5.555828      3.394557
  H      -4.768281     -5.558599      1.230719
  H      -5.564002     -6.984029      1.953986
  H      -1.177032     -5.301056      1.559795
  H      -2.751528     -4.969982      0.828819
  H      -2.098223     -6.585871      3.349524
  H      -2.867803     -7.183037      1.850484
  C      -0.409735     -2.829623      1.513989
  C      -1.813681     -2.674984      2.110850
  C      -2.796623     -2.019734      1.121512
  C      -2.496566     -0.552351      0.773357
  C      -3.686301      0.093904      0.116166
  C      -4.780637      0.516875      0.886386
  C      -5.931198      1.026277      0.292295
  C      -6.034992      1.137562     -1.106144
  C      -7.263392      1.662206     -1.740081
  C      -7.202046      2.440504     -2.910161
  C      -8.362857      2.930881     -3.507394
  C      -9.613719      2.654543     -2.949131
  C      -9.690887      1.882215     -1.787184
  C      -8.529896      1.392027     -1.190292
  C      -4.933858      0.727359     -1.877168
  C      -3.784931      0.214826     -1.276290
  C      -7.505353     -2.345072      2.108930
  C      -6.668972     -2.697829      3.345965
  C      -7.574734     -2.941306      4.574576
  C      -6.779936     -3.000385      5.888553
  C      -7.363920     -3.881850      6.950624
  C      -7.568204     -5.252784      6.709151
  C      -8.104759     -6.089988      7.680455
  C      -8.463814     -5.601810      8.952802
  C      -9.082968     -6.481014      9.965238
  C      -8.822516     -7.864503      9.989920
  C      -9.417802     -8.694938     10.937232
  C     -10.293199     -8.167799     11.889423
  C     -10.564737     -6.797596     11.879888
  C      -9.970131     -5.966922     10.931775
  C      -8.227582     -4.237084      9.204914
  C      -7.692356     -3.400946      8.226731
  C      -1.580810     -4.553894      6.997384
  C      -3.110942     -4.437593      6.910594
  C      -3.836057     -4.952408      8.184643
  C      -3.185113     -6.123172      8.944619
  C      -4.065616     -6.601562     10.068489
  C      -4.219589     -5.842364     11.238083
  C      -5.071830     -6.254884     12.258789
  C      -5.801439     -7.452433     12.154890
  C      -6.715587     -7.886855     13.232265
  C      -6.884403     -9.249603     13.534863
  C      -7.757839     -9.658747     14.541676
  C      -8.482413     -8.712978     15.271736
  C      -8.323268     -7.355465     14.983616
  C      -7.450707     -6.947805     13.975949
  C      -5.638062     -8.217469     10.988575
  C      -4.792553     -7.794681      9.964659
  H       0.259248     -3.341105      2.221787
  H       0.023992     -1.843766      1.290233
  H      -0.424307     -3.404470      0.575813
  H      -1.715294     -1.976229      2.962220
  H      -3.798330     -2.072477      1.581480
  H      -2.855745     -2.613227      0.193445
  H      -1.615256     -0.479164      0.118008
  H      -2.249060     -0.012293      1.704905
  H      -4.727607      0.446391      1.976811
  H      -6.757375      1.364811      0.920353
  H      -6.229194      2.683845     -3.341377
  H      -8.289765      3.540209     -4.410226
  H     -10.522078      3.037923     -3.416739
  H     -10.663092      1.651476     -1.347529
  H      -8.603933      0.767078     -0.298117
  H      -4.990615      0.783892     -2.965912
  H      -2.950419     -0.113186     -1.901269
  H      -8.260631     -3.114896      1.891178
  H      -6.862572     -2.228196      1.224411
  H      -8.040725     -1.397674      2.272209
  H      -6.046076     -1.812853      3.570990
  H      -8.117776     -3.887727      4.422795
  H      -8.344211     -2.153619      4.630961
  H      -6.642671     -1.982090      6.288854
  H      -5.762585     -3.386343      5.630232
  H      -7.305669     -5.667147      5.732478
  H      -8.279589     -7.139861      7.438371
  H      -8.115238     -8.288618      9.276358
  H      -9.181588     -9.760773     10.945131
  H     -10.746007     -8.815548     12.641158
  H     -11.248730     -6.371365     12.616483
  H     -10.216833     -4.903887     10.922256
  H      -8.453843     -3.824702     10.192054
  H      -7.523855     -2.345471      8.457329
  H      -1.125209     -4.084222      6.113159
  H      -1.190515     -4.056036      7.898956
  H      -1.252045     -5.602442      7.027899
  H      -3.344538     -3.360905      6.858456
  H      -3.933136     -4.112098      8.891259
  H      -4.865842     -5.224958      7.904619
  H      -2.213195     -5.798987      9.350213
  H      -2.976465     -6.962497      8.264918
  H      -3.653180     -4.914500     11.352324
  H      -5.155272     -5.654576     13.166764
  H      -6.307466     -9.994992     12.984300
  H      -7.867748    -10.722121     14.763287
  H      -9.167471     -9.032271     16.059061
  H      -8.895684     -6.608509     15.536945
  H      -7.363490     -5.887309     13.733894
  H      -6.207600     -9.140589     10.871769
  H      -4.695430     -8.399811      9.059584
  N      -3.640146     -1.828409      4.736989
  H      -4.220181     -1.565159      5.541715
  H      -3.868480     -1.159887      3.994236
  H      -2.670742     -1.625924      5.001138
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611641095243
  N      -2.385344     -3.910345      2.666873
  C      -2.234073     -5.092450      1.807145
  C      -2.781818     -6.315012      2.533500
  N      -4.093197     -5.993846      3.161899
  C      -5.194992     -5.959463      2.161802
  C      -6.314718     -5.038032      2.630234
  N      -5.728384     -3.796915      3.132272
  Mo     -3.913623     -3.989747      3.956693
  N      -3.652336     -4.992379      5.669098
  C      -3.625699     -6.447124      5.553518
  C      -4.410193     -6.873149      4.315858
  H      -4.102927     -6.937400      6.423217
  H      -2.590327     -6.847635      5.506093
  H      -5.484069     -6.754860      4.515878
  H      -4.220214     -7.934826      4.067148
  H      -6.986059     -4.871432      1.766868
  H      -6.933166     -5.550581      3.397696
  H      -4.768284     -5.556422      1.233031
  H      -5.565017     -6.980962      1.957047
  H      -1.176055     -5.302297      1.560900
  H      -2.750193     -4.970144      0.829785
  H      -2.098154     -6.586202      3.350604
  H      -2.869091     -7.182533      1.851900
  C      -0.408188     -2.830899      1.511808
  C      -1.811411     -2.675370      2.110118
  C      -2.795326     -2.020896      1.121253
  C      -2.495304     -0.554159      0.770361
  C      -3.686058      0.091025      0.113932
  C      -4.778931      0.515724      0.885276
  C      -5.930797      1.023364      0.292202
  C      -6.037417      1.131036     -1.106308
  C      -7.267486      1.653196     -1.739097
  C      -7.209142      2.428467     -2.911322
  C      -8.371576      2.916291     -3.507512
  C      -9.621073      2.640357     -2.946021
  C      -9.695255      1.871016     -1.781906
  C      -8.532652      1.383369     -1.186064
  C      -4.937648      0.719395     -1.878478
  C      -3.787383      0.208648     -1.278602
  C      -7.500760     -2.339245      2.111042
  C      -6.664299     -2.692484      3.347930
  C      -7.570257     -2.933004      4.577135
  C      -6.775402     -2.993443      5.891133
  C      -7.361912     -3.873122      6.953292
  C      -7.573898     -5.242647      6.710419
  C      -8.114613     -6.077915      7.681079
  C      -8.468802     -5.589328      8.954604
  C      -9.091474     -6.465852      9.967156
  C      -8.844322     -7.851824      9.986137
  C      -9.441639     -8.679244     10.934811
  C     -10.305617     -8.146439     11.894263
  C     -10.564417     -6.773749     11.889993
  C      -9.968114     -5.946172     10.940246
  C      -8.224122     -4.226480      9.208374
  C      -7.686334     -3.391911      8.230316
  C      -1.579097     -4.548750      7.000186
  C      -3.109405     -4.435667      6.912690
  C      -3.834071     -4.953071      8.185993
  C      -3.177366     -6.118738      8.948941
  C      -4.057893     -6.602138     10.070621
  C      -4.223701     -5.841426     11.237609
  C      -5.077809     -6.258338     12.255052
  C      -5.796204     -7.462669     12.150975
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  C      -6.868391     -9.264894     13.532593
  C      -7.744567     -9.679015     14.534975
  C      -8.486033     -8.738082     15.254218
  C      -8.340942     -7.380343     14.959748
  C      -7.465249     -6.967698     13.956820
  C      -5.619604     -8.229822     10.988033
  C      -4.773625     -7.801966      9.966715
  H       0.261458     -3.342235      2.219089
  H       0.025610     -1.845273      1.287151
  H      -0.423967     -3.406180      0.573920
  H      -1.711931     -1.975978      2.960833
  H      -3.796396     -2.072551      1.582732
  H      -2.856097     -2.615812      0.194205
  H      -1.614974     -0.482275      0.113561
  H      -2.246402     -0.012592      1.700651
  H      -4.723780      0.447791      1.975759
  H      -6.755822      1.363186      0.921076
  H      -6.237386      2.671506     -3.345171
  H      -8.300778      3.523251     -4.412121
  H     -10.530689      3.021733     -3.412829
  H     -10.666361      1.640586     -1.339666
  H      -8.604431      0.760640     -0.292153
  H      -4.996550      0.773174     -2.967251
  H      -2.954050     -0.120706     -1.904449
  H      -8.257714     -3.107745      1.894490
  H      -6.858271     -2.224386      1.226046
  H      -8.034115     -1.390608      2.273756
  H      -6.039883     -1.808351      3.572055
  H      -8.115652     -3.878190      4.426092
  H      -8.337671     -2.143304      4.633253
  H      -6.635587     -1.975391      6.291111
  H      -5.759012     -3.381897      5.632862
  H      -7.315197     -5.657126      5.732777
  H      -8.295871     -7.126450      7.437877
  H      -8.145888     -8.280653      9.266742
  H      -9.215860     -9.747377     10.938001
  H     -10.759767     -8.791951     12.647126
  H     -11.239918     -6.343173     12.631867
  H     -10.204569     -4.880769     10.935293
  H      -8.446827     -3.815202     10.194468
  H      -7.512042     -2.337628      8.461980
  H      -1.124124     -4.077178      6.116650
  H      -1.190300     -4.051068      7.902487
  H      -1.248214     -5.596663      7.029684
  H      -3.345372     -3.359474      6.861166
  H      -3.937511     -4.112581      8.891501
  H      -4.861667     -5.232118      7.904309
  H      -2.209003     -5.787265      9.357133
  H      -2.960777     -6.957330      8.270841
  H      -3.666113     -4.908243     11.351960
  H      -5.171292     -5.656000     13.160706
  H      -6.278666    -10.006401     12.990416
  H      -7.843652    -10.742444     14.761378
  H      -9.173311     -9.061293     16.038002
  H      -8.926467     -6.637281     15.504551
  H      -7.388873     -5.907533     13.709681
  H      -6.180523     -9.158061     10.870751
  H      -4.667060     -8.408495      9.063636
  N      -3.634178     -1.826919      4.738267
  H      -4.211822     -1.563291      5.544606
  H      -3.864072     -1.158028      3.996299
  H      -2.663931     -1.625017      4.999809
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611640858179
  N      -2.384754     -3.910235      2.666380
  C      -2.233734     -5.092235      1.806441
  C      -2.781373     -6.314892      2.532714
  N      -4.092555     -5.993742      3.161540
  C      -5.194591     -5.958986      2.161737
  C      -6.314148     -5.037635      2.630731
  N      -5.727624     -3.796755      3.133125
  Mo     -3.912547     -3.989870      3.956781
  N      -3.650731     -4.992949      5.668832
  C      -3.624603     -6.447687      5.552953
  C      -4.409384     -6.873310      4.315337
  H      -4.101899     -6.937940      6.422609
  H      -2.589375     -6.848544      5.505354
  H      -5.483213     -6.755004      4.515622
  H      -4.219580     -7.934941      4.066301
  H      -6.985604     -4.870663      1.767532
  H      -6.932507     -5.550425      3.398107
  H      -4.768100     -5.555715      1.232966
  H      -5.564756     -6.980396      1.956782
  H      -1.175779     -5.302087      1.559937
  H      -2.750061     -4.969714      0.829218
  H      -2.097489     -6.586287      3.349568
  H      -2.868896     -7.182291      1.850993
  C      -0.408134     -2.830515      1.510647
  C      -1.811141     -2.675161      2.109506
  C      -2.795512     -2.020683      1.121101
  C      -2.495792     -0.553879      0.770263
  C      -3.686827      0.091161      0.114204
  C      -4.779544      0.515676      0.885877
  C      -5.931660      1.023144      0.293143
  C      -6.038710      1.130825     -1.105332
  C      -7.269031      1.652791     -1.737767
  C      -7.211132      2.428208     -2.909923
  C      -8.373809      2.915845     -3.505789
  C      -9.623120      2.639574     -2.944039
  C      -9.696861      1.870089     -1.779989
  C      -8.534012      1.382634     -1.184470
  C      -4.939099      0.719359     -1.877832
  C      -3.788583      0.208777     -1.278301
  C      -7.500204     -2.338545      2.112925
  C      -6.663444     -2.692349      3.349451
  C      -7.569098     -2.933310      4.578779
  C      -6.773972     -2.994416      5.892570
  C      -7.360233     -3.874659      6.954410
  C      -7.572841     -5.243936      6.710710
  C      -8.113662     -6.079625      7.680967
  C      -8.467322     -5.591721      8.954883
  C      -9.090429     -6.468560      9.966886
  C      -8.844144     -7.854699      9.984884
  C      -9.442172     -8.682478     10.932800
  C     -10.306015     -8.149867     11.892484
  C     -10.563939     -6.776999     11.889223
  C      -9.966941     -5.949068     10.940209
  C      -8.221878     -4.229159      9.209555
  C      -7.684014     -3.394183      8.231888
  C      -1.576911     -4.550809      6.999590
  C      -3.107163     -4.436674      6.912371
  C      -3.832028     -4.953406      8.185839
  C      -3.176075     -6.119371      8.948973
  C      -4.056936     -6.601986     10.070700
  C      -4.222643     -5.840748     11.237363
  C      -5.077490     -6.256661     12.254576
  C      -5.796839     -7.460413     12.150538
  C      -6.715072     -7.898104     13.223092
  C      -6.872477     -9.260838     13.531789
  C      -7.750338     -9.673531     14.533288
  C      -8.491338     -8.731411     15.251477
  C      -8.344114     -7.373938     14.956818
  C      -7.466802     -6.962730     13.954708
  C      -5.620290     -8.228156     10.987986
  C      -4.773447     -7.801357      9.966933
  H       0.261758     -3.341959      2.217618
  H       0.025578     -1.844856      1.285976
  H      -0.424257     -3.405661      0.572682
  H      -1.711417     -1.975826      2.960246
  H      -3.796391     -2.072467      1.582978
  H      -2.856608     -2.615518      0.194020
  H      -1.615647     -0.481786      0.113235
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  H      -6.756573      1.362809      0.922251
  H      -6.239525      2.671493     -3.343972
  H      -8.303356      3.522930     -4.410342
  H     -10.532929      3.020793     -3.410599
  H     -10.667816      1.639398     -1.337555
  H      -8.605430      0.759803     -0.290600
  H      -4.998338      0.773153     -2.966586
  H      -2.955392     -0.120459     -1.904400
  H      -8.257254     -3.106931      1.896302
  H      -6.857959     -2.223405      1.227787
  H      -8.033458     -1.389943      2.276151
  H      -6.038909     -1.808344      3.573765
  H      -8.114620     -3.878378      4.427455
  H      -8.336404     -2.143541      4.635401
  H      -6.634044     -1.976582      6.293065
  H      -5.757630     -3.382724      5.633849
  H      -7.314655     -5.657868      5.732697
  H      -8.295490     -7.127909      7.437076
  H      -8.145871     -8.283418      9.265266
  H      -9.217058     -9.750748     10.935225
  H     -10.760748     -8.795666     12.644756
  H     -11.239390     -6.346572     12.631238
  H     -10.202865     -4.883540     10.935930
  H      -8.444234     -3.818497     10.195981
  H      -7.509281     -2.340109      8.464183
  H      -1.121791     -4.079616      6.115928
  H      -1.187594     -4.053287      7.901761
  H      -1.246700     -5.598929      7.029134
  H      -3.342306     -3.360294      6.860849
  H      -3.934882     -4.112753      8.891237
  H      -4.859830     -5.231799      7.904252
  H      -2.207485     -5.788468      9.357082
  H      -2.960081     -6.958238      8.271033
  H      -3.664626     -4.907799     11.351507
  H      -5.171171     -5.653788     13.159858
  H      -6.283182    -10.003250     12.990379
  H      -7.851078    -10.736764     14.759868
  H      -9.179896     -9.053496     16.034599
  H      -8.929288     -6.629959     15.500744
  H      -7.388824     -5.902754     13.707242
  H      -6.182042     -9.155913     10.870756
  H      -4.667117     -8.408153      9.064008
  N      -3.632815     -1.827266      4.738776
  H      -4.209848     -1.563948      5.545651
  H      -3.863426     -1.158249      3.997149
  H      -2.662386     -1.625310      4.999589
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5658505-MR5g/orca E -6458.611641177784
  N      -2.384484     -3.909862      2.666394
  C      -2.233475     -5.091870      1.806456
  C      -2.781421     -6.314472      2.532594
  N      -4.092588     -5.993106      3.161342
  C      -5.194508     -5.957946      2.161431
  C      -6.313969     -5.036538      2.630534
  N      -5.727302     -3.795896      3.133335
  Mo     -3.912202     -3.989405      3.956883
  N      -3.650520     -4.992854      5.668737
  C      -3.624991     -6.447592      5.552719
  C      -4.409747     -6.872805      4.314944
  H      -4.102664     -6.937685      6.422257
  H      -2.589928     -6.848890      5.505289
  H      -5.483571     -6.754303      4.515137
  H      -4.220159     -7.934430      4.065720
  H      -6.985270     -4.869229      1.767279
  H      -6.932529     -5.549427      3.397685
  H      -4.767855     -5.554511      1.232806
  H      -5.564810     -6.979251      1.956199
  H      -1.175494     -5.301846      1.560168
  H      -2.749574     -4.969240      0.829129
  H      -2.097671     -6.586081      3.349490
  H      -2.869066     -7.181797      1.850795
  C      -0.407950     -2.830197      1.510449
  C      -1.810887     -2.674798      2.109454
  C      -2.795371     -2.020345      1.121151
  C      -2.495577     -0.553633      0.769996
  C      -3.686680      0.091284      0.113937
  C      -4.779177      0.516236      0.885679
  C      -5.931419      1.023462      0.292981
  C      -6.038823      1.130439     -1.105520
  C      -7.269326      1.652038     -1.737902
  C      -7.211779      2.426856     -2.910470
  C      -8.374644      2.914110     -3.506286
  C      -9.623791      2.638047     -2.944071
  C      -9.697181      1.869155     -1.779606
  C      -8.534146      1.382082     -1.184138
  C      -4.939410      0.718582     -1.878093
  C      -3.788764      0.208250     -1.278599
  C      -7.499794     -2.337320      2.113482
  C      -6.663010     -2.691453      3.349907
  C      -7.568689     -2.932579      4.579181
  C      -6.773569     -2.994123      5.892948
  C      -7.359909     -3.874529      6.954610
  C      -7.572821     -5.243700      6.710590
  C      -8.113620     -6.079554      7.680726
  C      -8.466981     -5.591900      8.954806
  C      -9.090096     -6.468818      9.966722
  C      -8.843874     -7.854964      9.984580
  C      -9.441849     -8.682802     10.932476
  C     -10.305606     -8.150247     11.892269
  C     -10.563506     -6.777373     11.889117
  C      -9.966552     -5.949387     10.940127
  C      -8.221203     -4.229452      9.209822
  C      -7.683334     -3.394338      8.232285
  C      -1.576596     -4.552099      6.999776
  C      -3.106772     -4.437055      6.912413
  C      -3.832114     -4.953591      8.185709
  C      -3.176678     -6.119794      8.948922
  C      -4.057741     -6.602140     10.070607
  C      -4.223407     -5.840817     11.237219
  C      -5.078256     -6.256636     12.254473
  C      -5.797620     -7.460387     12.150532
  C      -6.715708     -7.898101     13.223208
  C      -6.872896     -9.260837     13.532013
  C      -7.750558     -9.673579     14.533664
  C      -8.491586     -8.731508     15.251887
  C      -8.344588     -7.374037     14.957111
  C      -7.467452     -6.962776     13.954867
  C      -5.621179     -8.228177     10.987994
  C      -4.774360     -7.801453      9.966891
  H       0.261981     -3.341714      2.217330
  H       0.025798     -1.844552      1.285790
  H      -0.424198     -3.405299      0.572459
  H      -1.711069     -1.975443      2.960167
  H      -3.796160     -2.071931      1.583245
  H      -2.856739     -2.615346      0.194195
  H      -1.615504     -0.481727      0.112851
  H      -2.246394     -0.011950      1.700139
  H      -4.723409      0.448811      1.976163
  H      -6.756169      1.363461      0.922124
  H      -6.240300      2.669975     -3.344899
  H      -8.304461      3.520733     -4.411169
  H     -10.533745      3.018963     -3.410595
  H     -10.668006      1.638623     -1.336804
  H      -8.605290      0.759701     -0.289932
  H      -4.998916      0.771857     -2.966859
  H      -2.955744     -0.121322     -1.904749
  H      -8.256994     -3.105551      1.896835
  H      -6.857603     -2.222173      1.228306
  H      -8.032863     -1.388643      2.276871
  H      -6.038403     -1.807551      3.574421
  H      -8.114386     -3.877509      4.427631
  H      -8.335824     -2.142655      4.635968
  H      -6.633468     -1.976409      6.293678
  H      -5.757307     -3.382566      5.634143
  H      -7.314850     -5.657434      5.732434
  H      -8.295635     -7.127751      7.436585
  H      -8.145690     -8.283662      9.264858
  H      -9.216766     -9.751079     10.934789
  H     -10.760281     -8.796071     12.644551
  H     -11.238913     -6.346989     12.631196
  H     -10.202473     -4.883856     10.935947
  H      -8.443286     -3.819101     10.196453
  H      -7.508307     -2.340372      8.464859
  H      -1.121129     -4.081027      6.116228
  H      -1.187081     -4.054926      7.902052
  H      -1.246984     -5.600410      7.029199
  H      -3.341230     -3.360521      6.861009
  H      -3.934892     -4.112958      8.891138
  H      -4.859931     -5.231678      7.903875
  H      -2.207984     -5.789235      9.357064
  H      -2.960953     -6.958758      8.271014
  H      -3.665316     -4.907907     11.351321
  H      -5.171874     -5.653722     13.159733
  H      -6.283572    -10.003200     12.990570
  H      -7.851121    -10.736812     14.760331
  H      -9.179991     -9.053628     16.035130
  H      -8.929794     -6.630100     15.501062
  H      -7.389634     -5.902808     13.707317
  H      -6.182957     -9.155926     10.870859
  H      -4.668070     -8.408290      9.063988
  N      -3.632073     -1.827002      4.739164
  H      -4.208399     -1.563906      5.546617
  H      -3.863454     -1.157858      3.997886
  H      -2.661431     -1.624964      4.999133
