118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.787165108355
  N      -3.286478     -3.354648      1.919706
  C      -2.899765     -4.212113      0.826033
  C      -2.719656     -5.660943      1.287274
  N      -3.705170     -5.983769      2.303299
  C      -5.037367     -6.128116      1.724562
  C      -6.079012     -5.836303      2.795787
  N      -5.683585     -4.650920      3.519416
  Mo     -3.752429     -4.312881      3.623088
  N      -3.046503     -5.659933      4.946316
  C      -2.443977     -6.758853      4.241211
  C      -3.338991     -7.170518      3.067559
  H      -2.296564     -7.641464      4.885489
  H      -1.449781     -6.495337      3.848422
  H      -4.252286     -7.601501      3.484366
  H      -2.850092     -7.924358      2.431988
  H      -7.052893     -5.715594      2.305323
  H      -6.168767     -6.698800      3.482235
  H      -5.146506     -5.374823      0.944637
  H      -5.173998     -7.125947      1.279931
  H      -1.940426     -3.890198      0.377904
  H      -3.646038     -4.168636      0.005237
  H      -1.729260     -5.757702      1.741226
  H      -2.779001     -6.350816      0.428944
  C      -4.172624     -1.052394      1.771732
  C      -2.955934     -1.978942      1.664686
  C      -1.844981     -1.474899      2.632841
  C      -0.707181     -2.439258      2.663178
  C      -0.825340     -3.634081      3.371396
  C       0.244404     -4.510767      3.416246
  C       1.406031     -4.242179      2.706015
  S       2.696280     -5.468810      2.722401
  C       4.190648     -4.513247      2.802097
  C       5.342386     -5.074633      2.264606
  C       6.542064     -4.392147      2.346466
  C       6.596909     -3.149823      2.957502
  C       5.446833     -2.598266      3.498069
  C       4.244602     -3.277621      3.430610
  C       1.507158     -3.087137      1.944003
  C       0.460839     -2.185370      1.950611
  C      -7.876331     -4.767971      4.723739
  C      -6.778782     -3.910869      4.071457
  C      -7.424159     -2.889699      3.067630
  C      -7.965900     -3.480499      1.810194
  C      -7.153535     -3.573813      0.681632
  C      -7.623026     -4.132586     -0.490773
  C      -8.928992     -4.597797     -0.554417
  S      -9.541891     -5.266188     -2.091508
  C     -10.309488     -6.778172     -1.558198
  C     -11.386817     -7.258564     -2.292598
  C     -11.989137     -8.449263     -1.930151
  C     -11.524613     -9.161061     -0.835758
  C     -10.444344     -8.682413     -0.112299
  C      -9.828022     -7.498179     -0.473304
  C      -9.765914     -4.479441      0.546482
  C      -9.281883     -3.929382      1.717492
  C      -4.707555     -5.777475      6.735894
  C      -3.221443     -5.865084      6.354787
  C      -2.417579     -4.867684      7.237937
  C      -0.942829     -4.860402      6.974211
  C      -0.176776     -6.011739      7.140434
  C       1.189636     -6.001562      6.941622
  C       1.826921     -4.814782      6.605044
  S       3.583210     -4.737079      6.332097
  C       4.234871     -5.833628      7.568969
  C       3.693074     -5.900186      8.845449
  C       4.265224     -6.738230      9.785062
  C       5.383032     -7.492207      9.464774
  C       5.931105     -7.407706      8.194987
  C       5.359229     -6.581745      7.244354
  C       1.079919     -3.660856      6.419303
  C      -0.290187     -3.692663      6.595688
  H      -4.681085     -1.230708      2.716645
  H      -3.868900     -0.009121      1.714178
  H      -4.868302     -1.253103      0.960107
  H      -2.552594     -1.872802      0.642657
  H      -2.279956     -1.385037      3.627827
  H      -1.505879     -0.492123      2.300941
  H      -1.769051     -3.853842      3.901353
  H       0.205631     -5.409181      4.013836
  H       5.288267     -6.043125      1.789188
  H       7.435354     -4.831704      1.927120
  H       7.533396     -2.615382      3.016173
  H       5.483776     -1.635556      3.986622
  H       3.352651     -2.854695      3.867631
  H       2.399672     -2.890011      1.367791
  H       0.550351     -1.271495      1.379489
  H      -8.550671     -4.131323      5.292729
  H      -7.427816     -5.488571      5.402978
  H      -8.458888     -5.307771      3.982394
  H      -6.356802     -3.279072      4.864235
  H      -6.642255     -2.177945      2.805429
  H      -8.218679     -2.366680      3.603355
  H      -6.135455     -3.217891      0.743136
  H      -6.989256     -4.209247     -1.362648
  H     -11.744277     -6.694314     -3.141281
  H     -12.827908     -8.817990     -2.502124
  H     -12.000635    -10.087065     -0.549509
  H     -10.070504     -9.236465      0.736443
  H      -8.979430     -7.131573      0.085884
  H     -10.789202     -4.821884      0.483300
  H      -9.942218     -3.837354      2.567887
  H      -5.241436     -6.618909      6.298596
  H      -5.129019     -4.861608      6.327010
  H      -4.844382     -5.800799      7.815501
  H      -2.872299     -6.874981      6.631205
  H      -2.584811     -5.154477      8.280326
  H      -2.815619     -3.863696      7.093691
  H      -0.654799     -6.936132      7.431367
  H       1.765148     -6.908206      7.063861
  H       2.827794     -5.304366      9.097201
  H       3.838896     -6.793919     10.776050
  H       5.827268     -8.141753     10.204165
  H       6.804229     -7.990146      7.939798
  H       5.774335     -6.509143      6.249571
  H       1.577548     -2.742867      6.143353
  H      -0.853795     -2.781196      6.456363
  N      -3.775010     -2.612234      4.905348
  H      -3.785813     -1.798638      5.518786
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.820180510435
  N      -3.299694     -3.390153      1.883647
  C      -2.917254     -4.251234      0.774100
  C      -2.732388     -5.698787      1.230522
  N      -3.723105     -6.026682      2.264142
  C      -5.077309     -6.171257      1.692018
  C      -6.103305     -5.878822      2.776082
  N      -5.695584     -4.680735      3.503365
  Mo     -3.764221     -4.335993      3.600364
  N      -3.043050     -5.695000      4.904268
  C      -2.434363     -6.808128      4.194098
  C      -3.341398     -7.226293      3.034299
  H      -2.280398     -7.687493      4.842440
  H      -1.439683     -6.547310      3.792581
  H      -4.253894     -7.660030      3.460897
  H      -2.859528     -7.981160      2.389656
  H      -7.084326     -5.758962      2.294371
  H      -6.188319     -6.744724      3.463807
  H      -5.195079     -5.416095      0.907869
  H      -5.217835     -7.170963      1.247112
  H      -1.960928     -3.928346      0.321595
  H      -3.669245     -4.203570     -0.043776
  H      -1.736756     -5.797906      1.680525
  H      -2.797872     -6.391910      0.372609
  C      -4.182787     -1.068371      1.753348
  C      -2.968005     -1.997325      1.634216
  C      -1.845074     -1.489128      2.586981
  C      -0.689267     -2.440336      2.619215
  C      -0.785879     -3.637205      3.338488
  C       0.294481     -4.513439      3.390161
  C       1.457882     -4.237673      2.670631
  S       2.758813     -5.451886      2.697483
  C       4.248479     -4.490740      2.814944
  C       5.415894     -5.045661      2.282812
  C       6.622901     -4.363236      2.399305
  C       6.671454     -3.125316      3.037147
  C       5.506183     -2.578935      3.571844
  C       4.297022     -3.258813      3.472402
  C       1.543210     -3.076954      1.897655
  C       0.481588     -2.180295      1.899777
  C      -7.870387     -4.769809      4.751049
  C      -6.779037     -3.916048      4.081791
  C      -7.416758     -2.876921      3.090812
  C      -7.987385     -3.448323      1.829096
  C      -7.189826     -3.548725      0.681724
  C      -7.684744     -4.103804     -0.493073
  C      -9.003826     -4.556461     -0.542492
  S      -9.636725     -5.217242     -2.073781
  C     -10.399677     -6.739770     -1.555623
  C     -11.491702     -7.206397     -2.293336
  C     -12.096133     -8.411791     -1.949980
  C     -11.621820     -9.153455     -0.870004
  C     -10.527805     -8.689088     -0.141791
  C      -9.908328     -7.491218     -0.484037
  C      -9.828023     -4.425872      0.577891
  C      -9.317836     -3.881259      1.749779
  C      -4.714126     -5.792917      6.715217
  C      -3.226955     -5.882108      6.328924
  C      -2.428940     -4.877726      7.205270
  C      -0.944398     -4.861851      6.962542
  C      -0.172515     -6.017401      7.137291
  C       1.204889     -6.003143      6.961901
  C       1.852895     -4.806370      6.645864
  S       3.614313     -4.716116      6.406165
  C       4.279929     -5.801288      7.648196
  C       3.745099     -5.879678      8.937405
  C       4.340321     -6.713127      9.878866
  C       5.476177     -7.452473      9.551098
  C       6.017716     -7.356457      8.271103
  C       5.422007     -6.535955      7.317430
  C       1.099904     -3.648363      6.449720
  C      -0.283803     -3.685903      6.597940
  H      -4.680061     -1.243716      2.713439
  H      -3.875669     -0.017819      1.691129
  H      -4.897117     -1.267260      0.946418
  H      -2.574206     -1.897121      0.607435
  H      -2.280169     -1.398246      3.590086
  H      -1.515479     -0.499363      2.246067
  H      -1.728130     -3.858224      3.878968
  H       0.264370     -5.410152      4.007208
  H       5.369903     -6.011600      1.782869
  H       7.528769     -4.800106      1.982923
  H       7.615040     -2.590089      3.121464
  H       5.537399     -1.618893      4.083984
  H       3.393634     -2.839388      3.910429
  H       2.437805     -2.871616      1.314261
  H       0.559903     -1.261973      1.318379
  H      -8.531408     -4.124413      5.338962
  H      -7.414624     -5.503515      5.424800
  H      -8.479796     -5.306935      4.016435
  H      -6.332296     -3.291792      4.870175
  H      -6.622212     -2.171101      2.825606
  H      -8.197510     -2.340039      3.645311
  H      -6.157668     -3.204848      0.729965
  H      -7.056894     -4.190205     -1.378294
  H     -11.861666     -6.619143     -3.131781
  H     -12.947622     -8.768380     -2.526525
  H     -12.101214    -10.091549     -0.597922
  H     -10.144803     -9.266960      0.697601
  H      -9.047910     -7.137419      0.080239
  H     -10.863466     -4.756527      0.529293
  H      -9.969583     -3.782506      2.616690
  H      -5.259176     -6.641213      6.283742
  H      -5.140041     -4.871621      6.305090
  H      -4.846580     -5.809244      7.803398
  H      -2.876506     -6.890939      6.609428
  H      -2.610016     -5.162105      8.252520
  H      -2.835472     -3.870412      7.050630
  H      -0.657516     -6.952573      7.415851
  H       1.781112     -6.915553      7.086500
  H       2.866156     -5.294774      9.197921
  H       3.917606     -6.776550     10.880093
  H       5.939229     -8.099685     10.293212
  H       6.905784     -7.928328      8.008382
  H       5.833835     -6.458272      6.312249
  H       1.603830     -2.720144      6.183594
  H      -0.855295     -2.770937      6.448671
  N      -3.800863     -2.716839      4.837578
  H      -3.819132     -1.904762      5.458172
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.841998296286
  N      -3.309438     -3.412284      1.872412
  C      -2.929985     -4.275355      0.752057
  C      -2.745229     -5.722128      1.204738
  N      -3.740767     -6.052888      2.249047
  C      -5.109680     -6.194698      1.681632
  C      -6.126225     -5.899459      2.772682
  N      -5.710614     -4.693850      3.502803
  Mo     -3.780594     -4.340267      3.603225
  N      -3.041890     -5.712374      4.883128
  C      -2.431303     -6.835823      4.172082
  C      -3.347916     -7.260389      3.023485
  H      -2.271908     -7.710006      4.826754
  H      -1.436958     -6.575160      3.765709
  H      -4.260576     -7.694284      3.454564
  H      -2.872277     -8.015232      2.372205
  H      -7.111095     -5.776780      2.296313
  H      -6.211261     -6.765350      3.461770
  H      -5.227981     -5.438690      0.894768
  H      -5.253281     -7.194708      1.236554
  H      -1.974902     -3.951423      0.299155
  H      -3.684474     -4.221217     -0.063211
  H      -1.748687     -5.825612      1.655618
  H      -2.814999     -6.418087      0.348574
  C      -4.184271     -1.077947      1.753242
  C      -2.973030     -2.007823      1.626577
  C      -1.843589     -1.496390      2.566769
  C      -0.675804     -2.435650      2.602434
  C      -0.757001     -3.629838      3.332314
  C       0.326660     -4.507601      3.392181
  C       1.491801     -4.231474      2.665596
  S       2.797342     -5.437308      2.703920
  C       4.280431     -4.467645      2.825806
  C       5.457901     -5.024205      2.303897
  C       6.667659     -4.337211      2.427487
  C       6.710972     -3.091316      3.060016
  C       5.535897     -2.541834      3.583337
  C       4.324617     -3.226335      3.478651
  C       1.567254     -3.069598      1.882211
  C       0.497315     -2.175583      1.877722
  C      -7.875085     -4.762415      4.769676
  C      -6.787158     -3.910937      4.095522
  C      -7.409317     -2.865783      3.107431
  C      -7.988094     -3.433334      1.843791
  C      -7.190353     -3.548995      0.693527
  C      -7.691543     -4.108551     -0.483053
  C      -9.019655     -4.549617     -0.534081
  S      -9.649629     -5.210264     -2.063686
  C     -10.428154     -6.728307     -1.555361
  C     -11.520164     -7.182820     -2.310315
  C     -12.141492     -8.389540     -1.981385
  C     -11.686742     -9.145874     -0.897512
  C     -10.593636     -8.693711     -0.150625
  C      -9.956627     -7.495624     -0.478533
  C      -9.844719     -4.401917      0.590995
  C      -9.327251     -3.854627      1.763782
  C      -4.716946     -5.789506      6.710567
  C      -3.231772     -5.883464      6.319489
  C      -2.434023     -4.874518      7.183556
  C      -0.944944     -4.857691      6.951739
  C      -0.171795     -6.016625      7.139001
  C       1.211475     -6.004972      6.975792
  C       1.868088     -4.806134      6.659967
  S       3.629210     -4.713474      6.432827
  C       4.296118     -5.793283      7.677265
  C       3.762018     -5.883389      8.972278
  C       4.367881     -6.716623      9.913763
  C       5.515623     -7.446110      9.583054
  C       6.056473     -7.339317      8.298808
  C       5.449310     -6.519770      7.344034
  C       1.113352     -3.645145      6.451979
  C      -0.277668     -3.681638      6.586598
  H      -4.672390     -1.249133      2.723040
  H      -3.874798     -0.024237      1.687054
  H      -4.912016     -1.274046      0.952515
  H      -2.585294     -1.916079      0.596496
  H      -2.277732     -1.402213      3.573873
  H      -1.521284     -0.504095      2.217195
  H      -1.694444     -3.849000      3.880479
  H       0.296855     -5.398547      4.023129
  H       5.419377     -5.995475      1.805919
  H       7.579913     -4.776991      2.019028
  H       7.656209     -2.552745      3.148650
  H       5.561898     -1.575721      4.091856
  H       3.415421     -2.803564      3.909929
  H       2.462651     -2.861956      1.294872
  H       0.568908     -1.258061      1.287179
  H      -8.530585     -4.113001      5.366177
  H      -7.418799     -5.503297      5.440972
  H      -8.497988     -5.298253      4.038891
  H      -6.326402     -3.291900      4.880310
  H      -6.604618     -2.167309      2.842502
  H      -8.183350     -2.315248      3.664463
  H      -6.150684     -3.215752      0.739942
  H      -7.059712     -4.207892     -1.368261
  H     -11.878581     -6.585706     -3.151485
  H     -12.992230     -8.734823     -2.572403
  H     -12.179855    -10.083988     -0.636599
  H     -10.225218     -9.282321      0.692412
  H      -9.097554     -7.153074      0.100691
  H     -10.886888     -4.721901      0.544785
  H      -9.979757     -3.743867      2.633357
  H      -5.273259     -6.639824      6.287773
  H      -5.144905     -4.865454      6.300445
  H      -4.843362     -5.798374      7.803267
  H      -2.882036     -6.892332      6.602275
  H      -2.622136     -5.150929      8.234898
  H      -2.843945     -3.866379      7.017824
  H      -0.662201     -6.953488      7.417786
  H       1.786465     -6.921037      7.109395
  H       2.874670     -5.306793      9.236667
  H       3.944701     -6.787759     10.918131
  H       5.986993     -8.093170     10.325135
  H       6.952801     -7.903277      8.032434
  H       5.861704     -6.437139      6.335540
  H       1.621025     -2.715028      6.184662
  H      -0.852673     -2.766472      6.426047
  N      -3.824147     -2.825576      4.772821
  H      -3.847504     -2.017749      5.397419
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.854665928936
  N      -3.324071     -3.428005      1.861150
  C      -2.956408     -4.297766      0.737777
  C      -2.774761     -5.742103      1.192903
  N      -3.768475     -6.068691      2.246656
  C      -5.146435     -6.209717      1.691025
  C      -6.151930     -5.904435      2.788117
  N      -5.731000     -4.689735      3.508645
  Mo     -3.802212     -4.322492      3.614069
  N      -3.041263     -5.708968      4.867309
  C      -2.437206     -6.840257      4.158464
  C      -3.365972     -7.274921      3.026080
  H      -2.271326     -7.705194      4.824099
  H      -1.445558     -6.581875      3.743059
  H      -4.276920     -7.705936      3.465115
  H      -2.899661     -8.031668      2.369357
  H      -7.140704     -5.782259      2.318813
  H      -6.235572     -6.764320      3.484703
  H      -5.264793     -5.459877      0.897448
  H      -5.294556     -7.212723      1.253454
  H      -2.003008     -3.976503      0.280120
  H      -3.716132     -4.238534     -0.071651
  H      -1.778195     -5.850600      1.643444
  H      -2.852382     -6.444267      0.342022
  C      -4.185151     -1.084343      1.742228
  C      -2.981355     -2.019498      1.607115
  C      -1.836560     -1.500442      2.521808
  C      -0.659271     -2.427830      2.556820
  C      -0.721350     -3.610206      3.306372
  C       0.361512     -4.489261      3.366591
  C       1.519434     -4.219801      2.622942
  S       2.829239     -5.417369      2.668731
  C       4.303370     -4.441296      2.823682
  C       5.491985     -4.985221      2.309684
  C       6.699496     -4.298262      2.465624
  C       6.731342     -3.062515      3.120344
  C       5.545340     -2.524444      3.634528
  C       4.336823     -3.210013      3.499742
  C       1.581147     -3.064366      1.825005
  C       0.507062     -2.174180      1.816274
  C      -7.889449     -4.746825      4.780356
  C      -6.805801     -3.894878      4.105519
  C      -7.417424     -2.850236      3.115621
  C      -7.998946     -3.415580      1.850724
  C      -7.202031     -3.541631      0.700370
  C      -7.704657     -4.110643     -0.472900
  C      -9.035527     -4.547945     -0.524031
  S      -9.659143     -5.213661     -2.050567
  C     -10.436891     -6.732542     -1.548609
  C     -11.521756     -7.186666     -2.316756
  C     -12.143320     -8.398127     -2.001357
  C     -11.698926     -9.160066     -0.915964
  C     -10.614543     -8.707474     -0.154164
  C      -9.976249     -7.505709     -0.469290
  C      -9.860275     -4.387406      0.601940
  C      -9.340531     -3.833638      1.771448
  C      -4.707439     -5.776692      6.713703
  C      -3.226555     -5.868854      6.311914
  C      -2.423450     -4.862174      7.170074
  C      -0.932107     -4.846812      6.948908
  C      -0.163814     -6.011786      7.130749
  C       1.221695     -6.004202      6.981595
  C       1.888776     -4.803042      6.687976
  S       3.649242     -4.710541      6.474815
  C       4.309071     -5.805762      7.706621
  C       3.773802     -5.920381      9.000992
  C       4.382079     -6.766088      9.930759
  C       5.535438     -7.485409      9.591568
  C       6.077797     -7.355085      8.309146
  C       5.466890     -6.524325      7.364887
  C       1.138526     -3.636412      6.486416
  C      -0.255550     -3.669685      6.603474
  H      -4.655485     -1.238432      2.724903
  H      -3.871939     -0.031508      1.659329
  H      -4.931904     -1.282355      0.958933
  H      -2.607981     -1.946596      0.570163
  H      -2.257381     -1.393336      3.534111
  H      -1.524574     -0.510062      2.155246
  H      -1.646425     -3.819576      3.873986
  H       0.336829     -5.366988      4.016873
  H       5.465368     -5.947266      1.791548
  H       7.619192     -4.729742      2.062742
  H       7.674582     -2.523381      3.232934
  H       5.561316     -1.566992      4.161373
  H       3.420433     -2.796863      3.927518
  H       2.471301     -2.859912      1.227231
  H       0.568856     -1.263812      1.211654
  H      -8.545889     -4.097755      5.378915
  H      -7.433242     -5.488765      5.452008
  H      -8.516612     -5.284466      4.052600
  H      -6.336447     -3.278462      4.886525
  H      -6.608836     -2.154404      2.852761
  H      -8.188611     -2.290980      3.670628
  H      -6.159822     -3.212972      0.743931
  H      -7.070096     -4.221825     -1.355871
  H     -11.876157     -6.585813     -3.158124
  H     -12.987910     -8.741695     -2.603694
  H     -12.193056    -10.101173     -0.664809
  H     -10.253772     -9.299613      0.690796
  H      -9.123983     -7.163908      0.121827
  H     -10.904708     -4.703058      0.558409
  H      -9.992699     -3.714725      2.641440
  H      -5.273321     -6.623529      6.294215
  H      -5.140346     -4.848215      6.316408
  H      -4.823299     -5.789273      7.808846
  H      -2.875365     -6.879608      6.587319
  H      -2.616368     -5.136786      8.222137
  H      -2.832541     -3.852548      7.005017
  H      -0.661406     -6.950744      7.393074
  H       1.791403     -6.925558      7.108555
  H       2.882735     -5.351811      9.273559
  H       3.956852     -6.854979     10.933764
  H       6.008685     -8.142474     10.324732
  H       6.977544     -7.911289      8.034549
  H       5.880636     -6.427432      6.357338
  H       1.651877     -2.704371      6.233027
  H      -0.828638     -2.751892      6.445090
  N      -3.836507     -2.893552      4.717417
  H      -3.857608     -2.088105      5.342063
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.849068418889
  N      -3.335818     -3.443493      1.856890
  C      -2.976714     -4.319822      0.729635
  C      -2.801397     -5.764143      1.185384
  N      -3.795875     -6.087321      2.246733
  C      -5.182298     -6.224592      1.699317
  C      -6.180863     -5.908901      2.799867
  N      -5.754833     -4.686775      3.516752
  Mo     -3.825894     -4.305205      3.632295
  N      -3.043794     -5.708908      4.858401
  C      -2.446331     -6.849166      4.151807
  C      -3.385401     -7.293321      3.031671
  H      -2.275186     -7.705353      4.827711
  H      -1.456744     -6.593186      3.729250
  H      -4.295767     -7.721171      3.476031
  H      -2.926946     -8.052234      2.371143
  H      -7.171554     -5.784178      2.334401
  H      -6.266842     -6.764253      3.501296
  H      -5.297680     -5.478872      0.900925
  H      -5.335107     -7.229221      1.266504
  H      -2.023049     -4.001743      0.270936
  H      -3.738490     -4.253253     -0.076482
  H      -1.805879     -5.878521      1.637301
  H      -2.885464     -6.471327      0.338876
  C      -4.177922     -1.089629      1.735217
  C      -2.982110     -2.030861      1.596214
  C      -1.826279     -1.505272      2.490873
  C      -0.640909     -2.421705      2.529238
  C      -0.687936     -3.592329      3.295129
  C       0.392707     -4.472247      3.361469
  C       1.546501     -4.210605      2.606885
  S       2.858490     -5.401320      2.664877
  C       4.324744     -4.418152      2.829054
  C       5.520652     -4.957445      2.324744
  C       6.725629     -4.267780      2.492747
  C       6.749790     -3.032016      3.148238
  C       5.556780     -2.497554      3.651983
  C       4.351335     -3.186226      3.506736
  C       1.598096     -3.062638      1.794766
  C       0.521507     -2.175582      1.778073
  C      -7.910352     -4.735910      4.789331
  C      -6.831291     -3.881764      4.116435
  C      -7.432190     -2.837944      3.124999
  C      -8.012408     -3.401579      1.857687
  C      -7.214193     -3.535326      0.709369
  C      -7.715615     -4.110297     -0.462452
  C      -9.048191     -4.544772     -0.517370
  S      -9.660715     -5.214186     -2.042750
  C     -10.439766     -6.733092     -1.549687
  C     -11.516552     -7.184210     -2.332426
  C     -12.141389     -8.398027     -2.031463
  C     -11.710751     -9.166444     -0.944796
  C     -10.635468     -8.716454     -0.167331
  C      -9.993294     -7.513116     -0.468356
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  C      -9.355513     -3.816538      1.775390
  C      -4.700254     -5.762340      6.724865
  C      -3.224487     -5.858082      6.311833
  C      -2.413531     -4.853926      7.162024
  C      -0.920832     -4.840914      6.946794
  C      -0.156922     -6.010089      7.129686
  C       1.229430     -6.008264      6.989120
  C       1.905325     -4.808139      6.703626
  S       3.663838     -4.716572      6.497420
  C       4.321095     -5.815415      7.723743
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  C       4.403828     -6.793366      9.941789
  C       5.560342     -7.505813      9.595860
  C       6.098850     -7.363101      8.312863
  C       5.481652     -6.528728      7.375410
  C       1.158981     -3.638232      6.501459
  C      -0.236602     -3.666474      6.608599
  H      -4.636430     -1.228774      2.726586
  H      -3.859893     -0.038220      1.639994
  H      -4.938819     -1.286155      0.965135
  H      -2.617644     -1.975453      0.554948
  H      -2.238437     -1.385160      3.505720
  H      -1.521591     -0.517972      2.108543
  H      -1.602990     -3.793024      3.876174
  H       0.368069     -5.336730      4.028802
  H       5.503341     -5.918761      1.803965
  H       7.649797     -4.697343      2.096914
  H       7.690967     -2.490462      3.269328
  H       5.565656     -1.540326      4.180320
  H       3.430545     -2.775610      3.929204
  H       2.485018     -2.862602      1.189960
  H       0.576684     -1.272904      1.160120
  H      -8.569377     -4.088987      5.389630
  H      -7.454460     -5.478743      5.461015
  H      -8.539779     -5.275369      4.063541
  H      -6.357220     -3.267326      4.895136
  H      -6.620281     -2.143914      2.865967
  H      -8.202511     -2.271950      3.676699
  H      -6.170236     -3.210668      0.752720
  H      -7.077045     -4.229601     -1.342091
  H     -11.863772     -6.579505     -3.174630
  H     -12.979193     -8.737718     -2.646169
  H     -12.207996    -10.109065     -0.704346
  H     -10.284826     -9.312932      0.679373
  H      -9.148119     -7.174319      0.135432
  H     -10.920465     -4.686530      0.564206
  H     -10.008939     -3.691433      2.644285
  H      -5.277864     -6.605529      6.312766
  H      -5.136398     -4.830664      6.336908
  H      -4.804872     -5.774196      7.822141
  H      -2.874333     -6.871053      6.581709
  H      -2.607956     -5.125596      8.215439
  H      -2.821564     -3.843245      6.996845
  H      -0.660410     -6.948173      7.385932
  H       1.794400     -6.933538      7.116142
  H       2.897080     -5.380325      9.298935
  H       3.980693     -6.891247     10.945287
  H       6.037864     -8.166541     10.323419
  H       7.000410     -7.913776      8.031367
  H       5.893381     -6.425425      6.367227
  H       1.676899     -2.706920      6.252192
  H      -0.808049     -2.747514      6.447898
  N      -3.851866     -2.968277      4.665441
  H      -3.871195     -2.165985      5.290547
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.857318084439
  N      -3.349684     -3.450948      1.839490
  C      -3.002647     -4.322003      0.724161
  C      -2.812023     -5.749725      1.189115
  N      -3.796678     -6.070616      2.247336
  C      -5.178493     -6.216047      1.717093
  C      -6.156690     -5.902024      2.825424
  N      -5.734637     -4.677231      3.508348
  Mo     -3.817999     -4.296754      3.608942
  N      -3.036027     -5.689758      4.824823
  C      -2.438648     -6.815925      4.122906
  C      -3.382228     -7.264592      3.028515
  H      -2.259758     -7.665387      4.805305
  H      -1.452398     -6.558200      3.692238
  H      -4.287226     -7.693526      3.484211
  H      -2.932314     -8.021820      2.359491
  H      -7.155233     -5.790102      2.373886
  H      -6.228141     -6.749063      3.539436
  H      -5.303573     -5.481937      0.908258
  H      -5.331376     -7.226760      1.297607
  H      -2.057139     -3.997988      0.252879
  H      -3.776028     -4.266556     -0.072378
  H      -1.815501     -5.861517      1.640557
  H      -2.897576     -6.462324      0.346872
  C      -4.227672     -1.107980      1.740812
  C      -3.027036     -2.040335      1.577013
  C      -1.851618     -1.510293      2.439624
  C      -0.657085     -2.417193      2.451099
  C      -0.680486     -3.585959      3.229229
  C       0.406220     -4.467171      3.264782
  C       1.541896     -4.198646      2.480670
  S       2.868233     -5.376609      2.514024
  C       4.320320     -4.392729      2.783089
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  C       6.736237     -4.219470      2.551206
  C       6.731318     -3.028312      3.289690
  C       5.516257     -2.527643      3.781224
  C       4.317138     -3.207862      3.544541
  C       1.573591     -3.045031      1.671690
  C       0.488564     -2.163747      1.675004
  C      -7.874509     -4.699694      4.792184
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  C      -7.380290     -2.816011      3.110632
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  C      -7.184417     -3.537914      0.695504
  C      -7.695880     -4.137706     -0.462852
  C      -9.034765     -4.560631     -0.503437
  S      -9.665402     -5.246080     -2.016541
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  C     -12.127952     -8.451173     -1.974351
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  C      -9.980335     -7.535669     -0.419720
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  C      -9.324796     -3.785880      1.780568
  C      -4.697572     -5.756765      6.678752
  C      -3.218533     -5.828940      6.271312
  C      -2.415630     -4.822139      7.124690
  C      -0.919808     -4.813832      6.931250
  C      -0.163885     -5.993122      7.088424
  C       1.227211     -5.991738      6.972832
  C       1.914671     -4.783837      6.747664
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  C       6.079735     -7.425028      8.325420
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  H      -4.650417     -1.235208      2.750935
  H      -3.921155     -0.054076      1.623653
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  H      -2.693928     -1.992569      0.524884
  H      -2.236439     -1.392086      3.466995
  H      -1.569489     -0.516182      2.054754
  H      -1.576602     -3.776861      3.840603
  H       0.409262     -5.327934      3.942766
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  H       7.677399     -4.620741      2.161488
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  H       5.502191     -1.607730      4.374947
  H       3.379729     -2.829887      3.963230
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  H      -8.525501     -4.041433      5.390599
  H      -7.423248     -5.443728      5.468103
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  H      -6.561931     -2.129786      2.846309
  H      -8.140024     -2.233781      3.661630
  H      -6.135342     -3.223055      0.728715
  H      -7.059954     -4.288190     -1.341531
  H     -11.878900     -6.626241     -3.121401
  H     -12.967142     -8.801467     -2.583962
  H     -12.172544    -10.159674     -0.637483
  H     -10.251213     -9.336093      0.739517
  H      -9.136082     -7.185361      0.180480
  H     -10.906118     -4.663850      0.589736
  H      -9.973363     -3.641109      2.651986
  H      -5.266131     -6.599205      6.249082
  H      -5.139515     -4.818874      6.308933
  H      -4.806412     -5.787529      7.776463
  H      -2.857741     -6.840430      6.532361
  H      -2.627326     -5.090610      8.176532
  H      -2.820762     -3.808753      6.959711
  H      -0.676594     -6.939366      7.299586
  H       1.785622     -6.924212      7.071398
  H       2.857259     -5.472203      9.327810
  H       3.912065     -7.046474     10.939774
  H       5.982793     -8.302015     10.307305
  H       6.985842     -7.968733      8.038947
  H       5.900855     -6.425360      6.404078
  H       1.702778     -2.663861      6.363787
  H      -0.789904     -2.703017      6.497450
  N      -3.838175     -2.910086      4.684714
  H      -3.853943     -2.107343      5.312247
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.855837551606
  N      -3.329043     -3.426426      1.888285
  C      -2.968909     -4.287137      0.771875
  C      -2.782803     -5.728196      1.228703
  N      -3.771261     -6.066503      2.266311
  C      -5.141629     -6.201420      1.728875
  C      -6.140278     -5.896680      2.830903
  N      -5.732027     -4.682836      3.529586
  Mo     -3.812320     -4.299730      3.647157
  N      -3.022046     -5.687724      4.866684
  C      -2.416053     -6.793792      4.160035
  C      -3.353089     -7.253738      3.043224
  H      -2.227198     -7.645486      4.837404
  H      -1.433356     -6.520912      3.732559
  H      -4.253001     -7.695140      3.490073
  H      -2.887734     -8.004792      2.379004
  H      -7.134016     -5.781831      2.370773
  H      -6.215505     -6.752661      3.531000
  H      -5.263080     -5.458080      0.933308
  H      -5.291522     -7.206301      1.295460
  H      -2.017606     -3.958840      0.312471
  H      -3.731766     -4.227943     -0.033873
  H      -1.790956     -5.832932      1.685665
  H      -2.853568     -6.433836      0.379445
  C      -4.207842     -1.089897      1.807842
  C      -3.006083     -2.016175      1.645009
  C      -1.846460     -1.502419      2.531976
  C      -0.678345     -2.431798      2.537257
  C      -0.734789     -3.602437      3.291464
  C       0.332221     -4.486986      3.331962
  C       1.469959     -4.238920      2.560511
  S       2.771890     -5.442643      2.581726
  C       4.236325     -4.461621      2.759500
  C       5.434279     -5.001113      2.281281
  C       6.629807     -4.316974      2.470466
  C       6.640970     -3.083187      3.114841
  C       5.444280     -2.545422      3.584524
  C       4.248711     -3.231451      3.421557
  C       1.526679     -3.091593      1.763372
  C       0.470334     -2.192368      1.774044
  C      -7.890569     -4.730856      4.789086
  C      -6.802907     -3.883878      4.124834
  C      -7.398795     -2.842756      3.131587
  C      -7.968716     -3.406417      1.865555
  C      -7.162891     -3.549653      0.732656
  C      -7.649992     -4.133090     -0.430379
  C      -8.976780     -4.563170     -0.494719
  S      -9.580683     -5.229983     -2.024284
  C     -10.351969     -6.751780     -1.537552
  C     -11.412042     -7.209551     -2.326208
  C     -12.019891     -8.425531     -2.037295
  C     -11.591086     -9.187399     -0.954284
  C     -10.535527     -8.727881     -0.169107
  C      -9.909048     -7.522922     -0.460020
  C      -9.809268     -4.386533      0.615310
  C      -9.303610     -3.823962      1.777394
  C      -4.689427     -5.747381      6.705335
  C      -3.211028     -5.826101      6.307969
  C      -2.410298     -4.799584      7.136324
  C      -0.922379     -4.805466      6.920800
  C      -0.175237     -5.978136      7.104639
  C       1.204033     -5.991448      6.966989
  C       1.887169     -4.803490      6.682178
  S       3.644362     -4.734729      6.466485
  C       4.277405     -5.843069      7.694304
  C       3.739571     -5.955060      8.979539
  C       4.331388     -6.804571      9.904553
  C       5.473212     -7.531414      9.571217
  C       6.018352     -7.405501      8.296888
  C       5.421044     -6.573973      7.356310
  C       1.157291     -3.630433      6.482387
  C      -0.229282     -3.643917      6.583515
  H      -4.644724     -1.232034      2.803917
  H      -3.904446     -0.038922      1.709991
  H      -4.977800     -1.292785      1.055112
  H      -2.654005     -1.944685      0.599971
  H      -2.241287     -1.397097      3.551878
  H      -1.545284     -0.510868      2.167006
  H      -1.635795     -3.799807      3.882794
  H       0.306448     -5.348533      3.990988
  H       5.425343     -5.958967      1.763741
  H       7.557258     -4.747649      2.096698
  H       7.575715     -2.543319      3.250735
  H       5.442295     -1.587538      4.101951
  H       3.322361     -2.818881      3.815675
  H       2.406069     -2.899375      1.151575
  H       0.530791     -1.286958      1.169060
  H      -8.553242     -4.084844      5.379625
  H      -7.444902     -5.469770      5.464318
  H      -8.510874     -5.265810      4.060217
  H      -6.327883     -3.274200      4.904804
  H      -6.588855     -2.149461      2.879482
  H      -8.171319     -2.276124      3.674135
  H      -6.123955     -3.227978      0.782759
  H      -7.004050     -4.262675     -1.297225
  H     -11.760579     -6.606716     -3.163073
  H     -12.845193     -8.771480     -2.657179
  H     -12.076476    -10.132723     -0.721395
  H     -10.186999     -9.318920      0.676269
  H      -9.077294     -7.176012      0.149329
  H     -10.851742     -4.695338      0.563203
  H      -9.962025     -3.692728      2.635616
  H      -5.250541     -6.590158      6.284101
  H      -5.130543     -4.820288      6.320746
  H      -4.806008     -5.764645      7.797481
  H      -2.846557     -6.830158      6.593223
  H      -2.608453     -5.033004      8.195310
  H      -2.813083     -3.796687      6.940543
  H      -0.686694     -6.906210      7.358464
  H       1.759518     -6.921061      7.095265
  H       2.856827     -5.378773      9.248995
  H       3.902566     -6.890139     10.901605
  H       5.934248     -8.192424     10.302094
  H       6.908295     -7.969951      8.023905
  H       5.834522     -6.487436      6.352539
  H       1.681048     -2.707661      6.238042
  H      -0.787618     -2.723109      6.417278
  N      -3.811891     -2.870563      4.773846
  H      -3.820622     -2.076738      5.408924
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.860937894834
  N      -3.347497     -3.430268      1.863955
  C      -2.999642     -4.300515      0.753176
  C      -2.802374     -5.727959      1.226485
  N      -3.786646     -6.056975      2.274680
  C      -5.163847     -6.206045      1.752980
  C      -6.144047     -5.892838      2.864615
  N      -5.735976     -4.660576      3.530760
  Mo     -3.821831     -4.266721      3.637038
  N      -3.020803     -5.650566      4.849512
  C      -2.412664     -6.763550      4.152355
  C      -3.359274     -7.236559      3.061016
  H      -2.214194     -7.603740      4.841812
  H      -1.434065     -6.493652      3.712805
  H      -4.255012     -7.673667      3.523247
  H      -2.904322     -7.993695      2.395263
  H      -7.146992     -5.796584      2.418683
  H      -6.201558     -6.736246      3.583039
  H      -5.296531     -5.478390      0.942763
  H      -5.314410     -7.219586      1.338600
  H      -2.056360     -3.973216      0.277134
  H      -3.774988     -4.253187     -0.042301
  H      -1.808491     -5.826851      1.682651
  H      -2.874603     -6.445451      0.386616
  C      -4.243908     -1.090995      1.780468
  C      -3.044387     -2.017024      1.600386
  C      -1.862003     -1.488628      2.448805
  C      -0.682196     -2.407706      2.448257
  C      -0.711015     -3.564281      3.235270
  C       0.365422     -4.447089      3.269847
  C       1.488667     -4.204213      2.468027
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  C       6.652507     -3.033873      3.247205
  C       5.433271     -2.509618      3.685759
  C       4.242135     -3.192991      3.453364
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  C      -7.887153     -4.691313      4.799251
  C      -6.800795     -3.848552      4.125987
  C      -7.395199     -2.813388      3.125024
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  C      -7.168259     -3.541614      0.724349
  C      -7.658367     -4.149204     -0.431044
  C      -8.988968     -4.581292     -0.486617
  S      -9.598248     -5.261202     -2.008690
  C     -10.358276     -6.787401     -1.513438
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  C     -11.994114     -8.499713     -2.028133
  C     -11.568187     -9.249154     -0.929945
  C     -10.532070     -8.762814     -0.127460
  C      -9.919724     -7.545142     -0.418295
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  C      -9.309889     -3.807425      1.783487
  C      -4.680602     -5.713567      6.707780
  C      -3.204846     -5.777446      6.296198
  C      -2.398723     -4.752905      7.119470
  C      -0.906892     -4.778985      6.920659
  C      -0.179064     -5.971292      7.079190
  C       1.205779     -6.002532      6.959013
  C       1.915224     -4.815297      6.720331
  S       3.675524     -4.773465      6.516364
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  C       6.014539     -7.525308      8.290848
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  C       1.204923     -3.620909      6.549942
  C      -0.188495     -3.615936      6.628247
  H      -4.639642     -1.203402      2.799812
  H      -3.947209     -0.040076      1.641984
  H      -5.044080     -1.316943      1.062918
  H      -2.723761     -1.965517      0.543821
  H      -2.233282     -1.368067      3.478254
  H      -1.578944     -0.497190      2.063877
  H      -1.599118     -3.747606      3.856400
  H       0.363283     -5.294009      3.954971
  H       5.491532     -5.869436      1.745825
  H       7.612694     -4.668608      2.208910
  H       7.582646     -2.497035      3.437661
  H       5.409287     -1.566725      4.234989
  H       3.299053     -2.793024      3.826534
  H       2.391625     -2.875554      1.018901
  H       0.495076     -1.277310      1.034116
  H      -8.551985     -4.038496      5.383685
  H      -7.440658     -5.424790      5.484074
  H      -8.509693     -5.235782      4.075018
  H      -6.313443     -3.237902      4.898543
  H      -6.585099     -2.119011      2.868821
  H      -8.165222     -2.238687      3.666258
  H      -6.126406     -3.218604      0.766787
  H      -7.010889     -4.297818     -1.297099
  H     -11.754185     -6.674994     -3.160728
  H     -12.806270     -8.864571     -2.659240
  H     -12.041920    -10.203613     -0.697503
  H     -10.187081     -9.342572      0.730643
  H      -9.103189     -7.178149      0.204260
  H     -10.865328     -4.698503      0.582369
  H      -9.967053     -3.665500      2.644471
  H      -5.247125     -6.547737      6.269756
  H      -5.126810     -4.773840      6.355719
  H      -4.786074     -5.759054      7.802575
  H      -2.832973     -6.781885      6.571385
  H      -2.612667     -4.973709      8.180069
  H      -2.788860     -3.744417      6.914934
  H      -0.710107     -6.901253      7.295979
  H       1.744260     -6.945837      7.063623
  H       2.857246     -5.489699      9.280978
  H       3.882257     -7.057826     10.903611
  H       5.912335     -8.365391     10.280247
  H       6.901968     -8.093446      8.006601
  H       5.842885     -6.561296      6.361032
  H       1.747214     -2.697128      6.339706
  H      -0.732649     -2.680954      6.477249
  N      -3.821250     -2.864599      4.726363
  H      -3.830093     -2.066267      5.356723
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.861453024378
  N      -3.354900     -3.425059      1.871009
  C      -3.013800     -4.295161      0.766436
  C      -2.806067     -5.712092      1.251338
  N      -3.790179     -6.039870      2.295546
  C      -5.164748     -6.197760      1.781348
  C      -6.135747     -5.883883      2.897590
  N      -5.736670     -4.642208      3.537245
  Mo     -3.830872     -4.240610      3.642836
  N      -3.023911     -5.614721      4.850270
  C      -2.410673     -6.724286      4.163181
  C      -3.359189     -7.210459      3.086537
  H      -2.201695     -7.554392      4.862095
  H      -1.435939     -6.453067      3.715744
  H      -4.250378     -7.647464      3.557890
  H      -2.908312     -7.970764      2.420713
  H      -7.145327     -5.806468      2.461636
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  H      -5.314016     -7.216861      1.378416
  H      -2.076893     -3.965789      0.278505
  H      -3.797761     -4.258790     -0.022131
  H      -1.813489     -5.802377      1.711932
  H      -2.869637     -6.436363      0.415878
  C      -4.277070     -1.089542      1.802937
  C      -3.078100     -2.010310      1.601437
  C      -1.879063     -1.476510      2.422137
  C      -0.697770     -2.394420      2.410370
  C      -0.711831     -3.537292      3.221913
  C       0.367735     -4.419494      3.250305
  C       1.476571     -4.188737      2.423264
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  C       6.623416     -3.002065      3.314662
  C       5.388929     -2.471687      3.702754
  C       4.204981     -3.156396      3.432894
  C       1.494464     -3.063184      1.585009
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  C      -7.885645     -4.662094      4.808228
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  C      -7.633931     -4.173195     -0.416516
  C      -8.965526     -4.604369     -0.475262
  S      -9.570072     -5.291386     -1.996617
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  C      -4.679798     -5.661153      6.714537
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  C      -0.198468     -5.965517      7.044763
  C       1.186323     -6.028156      6.923328
  C       1.924491     -4.855512      6.695696
  S       3.683674     -4.859627      6.471213
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  H      -4.631980     -1.177578      2.840071
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  H      -1.608374     -0.483551      2.030893
  H      -1.588028     -3.706987      3.864394
  H       0.380449     -5.253611      3.952291
  H       5.512512     -5.846952      1.788079
  H       7.618499     -4.646320      2.321867
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  H       5.346011     -1.522613      4.241412
  H       3.248975     -2.750001      3.764067
  H       2.356733     -2.879936      0.941569
  H       0.455178     -1.283362      0.959799
  H      -8.555835     -4.004052      5.381225
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  H      -6.978302     -4.337732     -1.274198
  H     -11.674248     -6.750890     -3.189334
  H     -12.693192     -8.960827     -2.701621
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  H     -10.849016     -4.708712      0.585148
  H      -9.961447     -3.650825      2.641720
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  H      -5.122071     -4.707955      6.392675
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  H      -2.830696     -6.723388      6.576519
  H      -2.614947     -4.866851      8.161887
  H      -2.758030     -3.679273      6.857776
  H      -0.751388     -6.886087      7.248620
  H       1.702361     -6.985466      7.016948
  H       2.865147     -5.537579      9.245106
  H       3.869407     -7.109217     10.879562
  H       5.872082     -8.462713     10.258704
  H       6.850859     -8.237526      7.973312
  H       5.806481     -6.708209      6.314415
  H       1.806006     -2.725093      6.353975
  H      -0.673106     -2.653683      6.483728
  N      -3.825334     -2.831035      4.735375
  H      -3.834091     -2.033290      5.367167
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.861768549137
  N      -3.351862     -3.404917      1.901413
  C      -2.998697     -4.266473      0.791934
  C      -2.798815     -5.690022      1.267427
  N      -3.798118     -6.031742      2.293830
  C      -5.167224     -6.172483      1.760159
  C      -6.156081     -5.868231      2.865788
  N      -5.761596     -4.636420      3.533132
  Mo     -3.855142     -4.231499      3.663297
  N      -3.044470     -5.613069      4.864484
  C      -2.434401     -6.725000      4.174586
  C      -3.377751     -7.206000      3.087144
  H      -2.222202     -7.557867      4.868536
  H      -1.461278     -6.452955      3.726508
  H      -4.273515     -7.640326      3.552097
  H      -2.923786     -7.969530      2.427587
  H      -7.159602     -5.786486      2.416816
  H      -6.204107     -6.715789      3.580659
  H      -5.292671     -5.440619      0.952439
  H      -5.322163     -7.182513      1.336762
  H      -2.056666     -3.936021      0.315414
  H      -3.773517     -4.223738     -0.004956
  H      -1.812688     -5.777180      1.741918
  H      -2.840822     -6.405782      0.423584
  C      -4.274360     -1.070888      1.847416
  C      -3.072395     -1.986797      1.642969
  C      -1.879605     -1.457474      2.481575
  C      -0.705453     -2.386030      2.486806
  C      -0.745480     -3.533029      3.291710
  C       0.333315     -4.417419      3.346015
  C       1.458050     -4.196364      2.538919
  S       2.774585     -5.388644      2.575521
  C       4.238426     -4.407290      2.791038
  C       5.462164     -4.998326      2.435925
  C       6.659288     -4.309410      2.644816
  C       6.650222     -3.022645      3.192736
  C       5.428992     -2.431919      3.535622
  C       4.228227     -3.117511      3.345804
  C       1.491463     -3.078974      1.688471
  C       0.427502     -2.176715      1.684385
  C      -7.905499     -4.686257      4.821051
  C      -6.827931     -3.835529      4.141867
  C      -7.437802     -2.804105      3.147159
  C      -7.999806     -3.386074      1.882281
  C      -7.180668     -3.549301      0.754173
  C      -7.660439     -4.149161     -0.411695
  C      -8.990824     -4.584734     -0.481351
  S      -9.586506     -5.258458     -2.012316
  C     -10.303557     -6.813845     -1.541991
  C     -11.302641     -7.334855     -2.381247
  C     -11.860848     -8.586378     -2.111393
  C     -11.444542     -9.322337     -0.997456
  C     -10.455825     -8.797079     -0.157638
  C      -9.878364     -7.554793     -0.427669
  C      -9.833601     -4.400627      0.627470
  C      -9.336198     -3.818189      1.791844
  C      -4.691260     -5.631555      6.733096
  C      -3.221818     -5.723930      6.312645
  C      -2.380477     -4.695956      7.095242
  C      -0.889319     -4.791543      6.889618
  C      -0.200248     -6.006672      7.062681
  C       1.182116     -6.091486      6.912247
  C       1.927969     -4.941012      6.604623
  S       3.680868     -4.979215      6.330361
  C       4.297144     -6.045614      7.607796
  C       3.777183     -6.064612      8.912426
  C       4.358921     -6.883147      9.881604
  C       5.473895     -7.671846      9.572447
  C       5.998318     -7.643528      8.276829
  C       5.409630     -6.843800      7.293588
  C       1.258412     -3.722349      6.432268
  C      -0.132001     -3.659940      6.561301
  H      -4.628910     -1.158865      2.885220
  H      -3.991932     -0.021224      1.670058
  H      -5.099234     -1.322255      1.165774
  H      -2.771238     -1.922166      0.580936
  H      -2.244827     -1.328660      3.513051
  H      -1.593413     -0.467351      2.094208
  H      -1.636679     -3.705193      3.912719
  H       0.319838     -5.260657      4.039090
  H       5.472514     -5.995553      1.988801
  H       7.604636     -4.780947      2.365972
  H       7.586426     -2.482606      3.348029
  H       5.408593     -1.428870      3.968607
  H       3.281552     -2.654137      3.628608
  H       2.361745     -2.908590      1.051664
  H       0.472873     -1.292721      1.041208
  H      -8.583056     -4.036479      5.394833
  H      -7.452244     -5.406030      5.517986
  H      -8.517964     -5.246950      4.099833
  H      -6.336577     -3.228288      4.915586
  H      -6.639207     -2.093442      2.894364
  H      -8.218780     -2.242416      3.686888
  H      -6.137737     -3.228088      0.807391
  H      -7.001672     -4.290762     -1.271705
  H     -11.646376     -6.752726     -3.239800
  H     -12.636421     -8.981283     -2.771820
  H     -11.889150    -10.296068     -0.782199
  H     -10.121594     -9.363426      0.715126
  H      -9.100062     -7.156363      0.225888
  H     -10.877515     -4.716091      0.572206
  H     -10.003093     -3.678395      2.647044
  H      -5.286067     -6.423076      6.253662
  H      -5.109625     -4.659230      6.434737
  H      -4.792355     -5.730698      7.825241
  H      -2.861669     -6.730213      6.596302
  H      -2.604788     -4.834154      8.168532
  H      -2.726144     -3.686106      6.825742
  H      -0.757209     -6.911198      7.321023
  H       1.690270     -7.047660      7.046510
  H       2.916795     -5.441304      9.162953
  H       3.943399     -6.895289     10.892220
  H       5.928148     -8.305620     10.336931
  H       6.864323     -8.258676      8.021084
  H       5.803323     -6.840769      6.274604
  H       1.828917     -2.820121      6.198713
  H      -0.644611     -2.707333      6.402452
  N      -3.842746     -2.829967      4.764386
  H      -3.854373     -2.038734      5.405794
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.861919320627
  N      -3.352133     -3.387374      1.885681
  C      -3.016969     -4.231465      0.753442
  C      -2.807956     -5.667563      1.203832
  N      -3.790460     -6.033866      2.238224
  C      -5.168230     -6.167888      1.725969
  C      -6.148560     -5.876643      2.849776
  N      -5.749160     -4.649928      3.529878
  Mo     -3.837762     -4.241696      3.643381
  N      -2.994895     -5.636037      4.813406
  C      -2.384669     -6.733620      4.098814
  C      -3.344810     -7.212660      3.012078
  H      -2.150891     -7.573970      4.776256
  H      -1.422463     -6.445737      3.638294
  H      -4.227447     -7.659957      3.487338
  H      -2.894357     -7.967111      2.340399
  H      -7.158587     -5.797320      2.416040
  H      -6.179771     -6.733977      3.552942
  H      -5.307876     -5.424719      0.932949
  H      -5.332351     -7.170767      1.289429
  H      -2.083770     -3.894168      0.263924
  H      -3.805024     -4.177836     -0.029356
  H      -1.814846     -5.751044      1.662112
  H      -2.851643     -6.369691      0.348837
  C      -4.275653     -1.051748      1.886947
  C      -3.079577     -1.963501      1.642304
  C      -1.871600     -1.450406      2.469548
  C      -0.714102     -2.395054      2.437366
  C      -0.755352     -3.550804      3.223733
  C       0.309517     -4.449646      3.237343
  C       1.411880     -4.239368      2.401884
  S       2.698666     -5.463547      2.362400
  C       4.181630     -4.549947      2.704753
  C       5.385619     -5.099123      2.240968
  C       6.596141     -4.468575      2.522659
  C       6.622305     -3.284091      3.260894
  C       5.421651     -2.737012      3.717606
  C       4.206677     -3.363718      3.449638
  C       1.441494     -3.113099      1.568140
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  C      -7.875925     -4.733839      4.852799
  C      -6.814810     -3.867296      4.169953
  C      -7.452356     -2.822650      3.207584
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  C      -7.226968     -3.516654      0.800126
  C      -7.721047     -4.087435     -0.370669
  C      -9.045776     -4.533873     -0.428429
  S      -9.662604     -5.171205     -1.965632
  C     -10.330033     -6.757358     -1.531349
  C     -11.329573     -7.275085     -2.368139
  C     -11.854231     -8.543312     -2.127057
  C     -11.401707     -9.301996     -1.046076
  C     -10.411720     -8.780888     -0.209979
  C      -9.869070     -7.520145     -0.450505
  C      -9.868962     -4.387480      0.697295
  C      -9.358457     -3.830086      1.864797
  C      -4.639739     -5.728189      6.674696
  C      -3.168388     -5.781088      6.262310
  C      -2.361647     -4.744672      7.072272
  C      -0.865575     -4.786004      6.889075
  C      -0.137360     -5.981213      7.014802
  C       1.247175     -6.008091      6.891499
  C       1.956009     -4.818569      6.667030
  S       3.716411     -4.782244      6.449783
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  C       6.040244     -7.412770      8.426948
  C       5.471317     -6.606147      7.442043
  C       1.247440     -3.619592      6.542455
  C      -0.143553     -3.614434      6.639932
  H      -4.604171     -1.147112      2.930908
  H      -3.998120     -0.002839      1.708084
  H      -5.115692     -1.298086      1.225737
  H      -2.797592     -1.873228      0.576794
  H      -2.217981     -1.335564      3.507410
  H      -1.580458     -0.458891      2.093449
  H      -1.634819     -3.727382      3.859972
  H       0.295242     -5.304745      3.912286
  H       5.369940     -6.015995      1.649947
  H       7.524976     -4.906485      2.155411
  H       7.569516     -2.790450      3.477191
  H       5.428098     -1.814246      4.299039
  H       3.276651     -2.934473      3.819151
  H       2.292327     -2.953510      0.905777
  H       0.440433     -1.303517      0.976021
  H      -8.551870     -4.097835      5.440956
  H      -7.408675     -5.455161      5.535688
  H      -8.490595     -5.291152      4.133929
  H      -6.318657     -3.271071      4.947980
  H      -6.666931     -2.099268      2.954923
  H      -8.230669     -2.281932      3.769436
  H      -6.188546     -3.187049      0.841828
  H      -7.076788     -4.195864     -1.243796
  H     -11.700149     -6.677325     -3.201864
  H     -12.630499     -8.935049     -2.785194
  H     -11.818516    -10.290488     -0.854194
  H     -10.049537     -9.364312      0.637448
  H      -9.089915     -7.124472      0.200399
  H     -10.908673     -4.712297      0.651993
  H     -10.010698     -3.717543      2.732583
  H      -5.215743     -6.505874      6.156443
  H      -5.073734     -4.753133      6.414465
  H      -4.745905     -5.876663      7.759106
  H      -2.787808     -6.783596      6.532320
  H      -2.596174     -4.894927      8.140635
  H      -2.730209     -3.744392      6.804581
  H      -0.663264     -6.915637      7.215140
  H       1.786915     -6.949714      6.987622
  H       2.840866     -5.361506      9.220450
  H       3.836522     -6.825436     10.952268
  H       5.896895     -8.138254     10.457547
  H       6.939826     -7.984869      8.197168
  H       5.914160     -6.556466      6.447189
  H       1.787547     -2.686454      6.378858
  H      -0.685298     -2.674260      6.523961
  N      -3.788944     -2.854323      4.764729
  H      -3.787638     -2.076793      5.421309
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.862759985690
  N      -3.365664     -3.379990      1.837077
  C      -3.038106     -4.249646      0.724421
  C      -2.819253     -5.670343      1.208974
  N      -3.794503     -6.011605      2.257642
  C      -5.174811     -6.164210      1.760458
  C      -6.141704     -5.852501      2.887293
  N      -5.742181     -4.607293      3.527472
  Mo     -3.834240     -4.189433      3.615594
  N      -2.982240     -5.555044      4.809110
  C      -2.380090     -6.670278      4.117526
  C      -3.347018     -7.172075      3.054043
  H      -2.145871     -7.494085      4.814948
  H      -1.418937     -6.397249      3.644541
  H      -4.228256     -7.605497      3.545811
  H      -2.903906     -7.942524      2.395258
  H      -7.156858     -5.789358      2.463315
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  H      -5.324816     -5.441969      0.949287
  H      -5.337565     -7.178828      1.351298
  H      -2.110750     -3.920789      0.218376
  H      -3.834261     -4.218157     -0.051784
  H      -1.823301     -5.741075      1.664390
  H      -2.867285     -6.394141      0.372234
  C      -4.304965     -1.049143      1.794552
  C      -3.105980     -1.961341      1.560930
  C      -1.894035     -1.423028      2.365198
  C      -0.724091     -2.354164      2.350466
  C      -0.745763     -3.489091      3.169121
  C       0.328759     -4.375548      3.200026
  C       1.427260     -4.168115      2.358653
  S       2.745896     -5.356447      2.368524
  C       4.181616     -4.379900      2.732203
  C       5.429649     -4.952882      2.446923
  C       6.601758     -4.276466      2.781746
  C       6.545313     -3.018306      3.385230
  C       5.300953     -2.446974      3.660617
  C       4.123134     -3.122474      3.347963
  C       1.443719     -3.058816      1.500971
  C       0.385307     -2.154960      1.516984
  C      -7.861791     -4.657133      4.856788
  C      -6.801600     -3.806863      4.151992
  C      -7.438576     -2.781033      3.167422
  C      -8.027565     -3.366370      1.917155
  C      -7.240621     -3.516827      0.767218
  C      -7.744382     -4.123276     -0.382236
  C      -9.069400     -4.572406     -0.415130
  S      -9.702242     -5.248984     -1.929183
  C     -10.309605     -6.849069     -1.458161
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  C     -11.771295     -8.701426     -2.008624
  C     -11.281046     -9.423823     -0.918908
  C     -10.302852     -8.851847     -0.101763
  C      -9.809398     -7.576054     -0.369527
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  C      -9.359655     -3.810370      1.862949
  C      -4.615289     -5.582678      6.688915
  C      -3.148618     -5.666072      6.261025
  C      -2.310294     -4.636379      7.042487
  C      -0.817316     -4.746116      6.863462
  C      -0.152219     -5.977474      6.991352
  C       1.229883     -6.075765      6.877699
  C       2.002004     -4.922456      6.675112
  S       3.763823     -4.980341      6.474212
  C       4.293079     -6.137021      7.710983
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  C       4.191000     -7.141526      9.909924
  C       5.332069     -7.898706      9.629008
  C       5.952178     -7.770078      8.385223
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  H      -4.620483     -1.117654      2.844901
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  H      -5.151719     -1.317468      1.149798
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  H      -2.234956     -1.286634      3.402842
  H      -1.615600     -0.436905      1.964707
  H      -1.619232     -3.653218      3.815925
  H       0.335882     -5.204854      3.906087
  H       5.479112     -5.927599      1.958673
  H       7.566222     -4.734025      2.556315
  H       7.463049     -2.487074      3.638533
  H       5.242718     -1.469427      4.141697
  H       3.156620     -2.678689      3.588831
  H       2.296321     -2.898688      0.840309
  H       0.415623     -1.278550      0.865159
  H      -8.537189     -4.006373      5.430351
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  H      -8.210647     -2.224135      3.722790
  H      -6.202258     -3.183298      0.789476
  H      -7.108383     -4.256766     -1.258517
  H     -11.700446     -6.847538     -3.114150
  H     -12.539848     -9.132785     -2.651563
  H     -11.659951    -10.423511     -0.705393
  H      -9.910469     -9.407116      0.751656
  H      -9.038389     -7.140952      0.266163
  H     -10.921892     -4.723989      0.688140
  H     -10.002861     -3.678948      2.735433
  H      -5.213036     -6.349871      6.178377
  H      -5.030949     -4.598911      6.431414
  H      -4.713638     -5.726194      7.775567
  H      -2.784283     -6.670950      6.544300
  H      -2.551602     -4.753041      8.113749
  H      -2.643552     -3.629068      6.752287
  H      -0.728050     -6.885527      7.180177
  H       1.719092     -7.046496      6.965427
  H       2.795534     -5.657719      9.195023
  H       3.700881     -7.231292     10.880634
  H       5.732665     -8.585488     10.375115
  H       6.839685     -8.359717      8.150951
  H       5.901304     -6.822636      6.442371
  H       1.947506     -2.784778      6.378268
  H      -0.527294     -2.645629      6.495709
  N      -3.789801     -2.776150      4.703969
  H      -3.793037     -1.984302      5.342643
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.863077551269
  N      -3.393116     -3.366932      1.839729
  C      -3.077651     -4.234227      0.725759
  C      -2.860193     -5.651807      1.206927
  N      -3.834692     -5.989964      2.255212
  C      -5.215792     -6.135132      1.762122
  C      -6.172029     -5.826796      2.894335
  N      -5.766174     -4.585746      3.531046
  Mo     -3.860560     -4.172922      3.613748
  N      -3.011440     -5.546218      4.795015
  C      -2.422590     -6.664341      4.099258
  C      -3.396490     -7.154866      3.046193
  H      -2.191030     -7.490368      4.794783
  H      -1.461569     -6.398198      3.621201
  H      -4.280421     -7.579930      3.541986
  H      -2.964561     -7.928476      2.383154
  H      -7.189517     -5.760231      2.476447
  H      -6.190215     -6.665335      3.621561
  H      -5.365422     -5.408817      0.953052
  H      -5.385225     -7.147631      1.349916
  H      -2.152867     -3.907924      0.213692
  H      -3.880137     -4.198504     -0.043971
  H      -1.863883     -5.727837      1.662210
  H      -2.911829     -6.373911      0.368816
  C      -4.326750     -1.033313      1.803942
  C      -3.131750     -1.950896      1.564403
  C      -1.910878     -1.414585      2.358275
  C      -0.738130     -2.345694      2.347347
  C      -0.755704     -3.475103      3.178344
  C       0.322218     -4.360730      3.214606
  C       1.421026     -4.156878      2.369610
  S       2.745913     -5.339184      2.395340
  C       4.174366     -4.364715      2.795767
  C       5.428465     -4.948041      2.551766
  C       6.595755     -4.274845      2.915774
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  C       5.279758     -2.426537      3.738284
  C       4.105708     -3.098414      3.395557
  C       1.433257     -3.054738      1.499361
  C       0.370376     -2.152263      1.508543
  C      -7.882595     -4.615697      4.860379
  C      -6.815998     -3.775184      4.152139
  C      -7.441462     -2.753877      3.155635
  C      -8.026365     -3.347006      1.905545
  C      -7.229902     -3.519108      0.763035
  C      -7.729472     -4.137678     -0.384340
  C      -9.059892     -4.575136     -0.423305
  S      -9.689369     -5.266862     -1.933129
  C     -10.273680     -6.873213     -1.450613
  C     -11.230805     -7.477791     -2.282223
  C     -11.681373     -8.769631     -2.005532
  C     -11.201721     -9.463731     -0.890696
  C     -10.255983     -8.855660     -0.058709
  C      -9.784042     -7.571680     -0.336426
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  C      -9.362987     -3.781532      1.845673
  C      -4.626568     -5.549900      6.696334
  C      -3.166749     -5.658266      6.246579
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  C      -0.808785     -4.795739      6.820081
  C      -0.170984     -6.045259      6.922709
  C       1.208837     -6.174414      6.787861
  C       2.005665     -5.035932      6.584986
  S       3.761344     -5.133733      6.339788
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  C       3.790039     -6.193143      8.936352
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  C       5.423805     -7.848486      9.632441
  C       5.964370     -7.849819      8.343860
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  C       1.387654     -3.782832      6.484492
  C      -0.002369     -3.675837      6.581745
  H      -4.630283     -1.091465      2.859387
  H      -4.055960      0.010853      1.580538
  H      -5.182392     -1.306040      1.170337
  H      -2.870966     -1.890980      0.491780
  H      -2.246345     -1.269600      3.397600
  H      -1.633507     -0.430415      1.950001
  H      -1.629829     -3.633232      3.827388
  H       0.333436     -5.185338      3.927664
  H       5.486388     -5.929527      2.075179
  H       7.564742     -4.740950      2.723308
  H       7.443811     -2.480477      3.782369
  H       5.213191     -1.441839      4.206539
  H       3.135430     -2.643327      3.597572
  H       2.285759     -2.898286      0.835769
  H       0.397507     -1.280429      0.848367
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  H      -6.306815     -3.161879      4.908691
  H      -6.648276     -2.044751      2.883000
  H      -8.213909     -2.187427      3.702211
  H      -6.187220     -3.194833      0.790743
  H      -7.086607     -4.288839     -1.254183
  H     -11.625083     -6.930048     -3.141282
  H     -12.425251     -9.229267     -2.660026
  H     -11.564279    -10.469164     -0.669233
  H      -9.872064     -9.388468      0.814365
  H      -9.038053     -7.108480      0.310870
  H     -10.924668     -4.698185      0.667099
  H     -10.013191     -3.634052      2.712040
  H      -5.250737     -6.287860      6.171607
  H      -5.019712     -4.548023      6.471873
  H      -4.715177     -5.721264      7.780969
  H      -2.817501     -6.671374      6.518331
  H      -2.531806     -4.755990      8.090279
  H      -2.608677     -3.633146      6.725620
  H      -0.766000     -6.943579      7.106736
  H       1.676702     -7.158557      6.857171
  H       2.949829     -5.538092      9.171363
  H       3.906333     -7.006700     10.925706
  H       5.847361     -8.489153     10.408241
  H       6.811885     -8.495927      8.104486
  H       5.819436     -7.064252      6.331733
  H       1.997044     -2.890485      6.326960
  H      -0.474058     -2.694872      6.479448
  N      -3.814174     -2.763481      4.707901
  H      -3.821956     -1.975518      5.352170
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.863629618496
  N      -3.408363     -3.343112      1.826884
  C      -3.104226     -4.214998      0.712681
  C      -2.884247     -5.631809      1.197659
  N      -3.852895     -5.968211      2.251730
  C      -5.237242     -6.113091      1.768307
  C      -6.187170     -5.800108      2.905565
  N      -5.777865     -4.555889      3.535336
  Mo     -3.871356     -4.141237      3.605088
  N      -3.010568     -5.508461      4.785221
  C      -2.426647     -6.630816      4.091237
  C      -3.408628     -7.128270      3.046799
  H      -2.187396     -7.452630      4.788902
  H      -1.469990     -6.365998      3.603842
  H      -4.288579     -7.549817      3.552119
  H      -2.981381     -7.907159      2.386898
  H      -7.207931     -5.738150      2.494703
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  H      -5.391879     -5.388478      0.959138
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  H      -2.183847     -3.892670      0.190221
  H      -3.913703     -4.181319     -0.049715
  H      -1.885600     -5.703256      1.648252
  H      -2.936717     -6.356638      0.361949
  C      -4.336890     -1.006733      1.787834
  C      -3.146017     -1.928520      1.544206
  C      -1.919136     -1.391087      2.329099
  C      -0.751668     -2.328488      2.320498
  C      -0.770228     -3.450136      3.161671
  C       0.305219     -4.339155      3.200576
  C       1.398794     -4.149080      2.345725
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  C      -7.784249     -4.105331     -0.362832
  C      -9.110040     -4.556965     -0.384387
  S      -9.753938     -5.258197     -1.883729
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  C     -11.140109     -7.569235     -2.235122
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  C     -10.959833     -9.557029     -0.857744
  C     -10.049625     -8.890613     -0.031310
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  C      -9.391084     -3.771332      1.889787
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  C      -2.271844     -4.599319      6.989213
  C      -0.785034     -4.766893      6.795916
  C      -0.162403     -6.023985      6.896460
  C       1.215675     -6.169074      6.762087
  C       2.025781     -5.040643      6.557853
  S       3.781114     -5.165461      6.321491
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  C       1.423665     -3.779592      6.462687
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  H      -4.629216     -1.052095      2.846966
  H      -4.066919      0.033848      1.548165
  H      -5.199577     -1.285600      1.167005
  H      -2.892039     -1.870633      0.469772
  H      -2.249706     -1.236741      3.368491
  H      -1.638110     -0.411793      1.912078
  H      -1.643217     -3.601365      3.814036
  H       0.315017     -5.160258      3.917925
  H       5.455754     -5.951879      2.089546
  H       7.535559     -4.783547      2.765138
  H       7.421838     -2.529091      3.837805
  H       5.195548     -1.472968      4.239154
  H       3.115660     -2.650100      3.593524
  H       2.256929     -2.912687      0.791158
  H       0.377818     -1.283703      0.802946
  H      -8.555963     -3.926530      5.452194
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  H      -6.308170     -3.130470      4.916481
  H      -6.676850     -2.014045      2.894762
  H      -8.233491     -2.164765      3.730042
  H      -6.235157     -3.152724      0.794459
  H      -7.151926     -4.246622     -1.241847
  H     -11.579216     -7.045088     -3.087061
  H     -12.215351     -9.395867     -2.612739
  H     -11.249683    -10.586483     -0.640056
  H      -9.620908     -9.401032      0.834155
  H      -8.951968     -7.065637      0.339096
  H     -10.958070     -4.703187      0.730481
  H     -10.031018     -3.632209      2.764982
  H      -5.249583     -6.203058      6.164500
  H      -4.989924     -4.472504      6.489232
  H      -4.697197     -5.669885      7.779724
  H      -2.814879     -6.624305      6.517667
  H      -2.507459     -4.676487      8.066066
  H      -2.569924     -3.586753      6.674167
  H      -0.767140     -6.915491      7.079824
  H       1.672262     -7.158140      6.833025
  H       2.802586     -5.724720      9.069459
  H       3.695732     -7.235004     10.821762
  H       5.722580     -8.622668     10.376518
  H       6.837096     -8.493843      8.145271
  H       5.911408     -7.020652      6.371656
  H       2.044203     -2.893794      6.313666
  H      -0.423786     -2.668708      6.464972
  N      -3.811588     -2.727547      4.694776
  H      -3.819418     -1.940197      5.340090
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.864154136433
  N      -3.433839     -3.327584      1.798475
  C      -3.156517     -4.195993      0.670030
  C      -2.934853     -5.621626      1.140567
  N      -3.884925     -5.964908      2.210393
  C      -5.279379     -6.104206      1.751798
  C      -6.212677     -5.792194      2.906992
  N      -5.789345     -4.550360      3.538599
  Mo     -3.877149     -4.140278      3.577530
  N      -2.994454     -5.514306      4.738904
  C      -2.421645     -6.634740      4.028595
  C      -3.423942     -7.128448      2.993595
  H      -2.170964     -7.460931      4.716656
  H      -1.472518     -6.365644      3.528565
  H      -4.294353     -7.551255      3.512562
  H      -3.006834     -7.905972      2.326071
  H      -7.239471     -5.726548      2.513309
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  H      -2.244794     -3.876470      0.130836
  H      -3.980457     -4.152224     -0.075652
  H      -1.928370     -5.696051      1.572009
  H      -3.002518     -6.340043      0.300643
  C      -4.346765     -0.985454      1.777121
  C      -3.162413     -1.912735      1.521407
  C      -1.930164     -1.385341      2.304755
  C      -0.770690     -2.329867      2.280768
  C      -0.787542     -3.456831      3.111061
  C       0.278400     -4.354556      3.126565
  C       1.363214     -4.162664      2.263615
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  C       6.432962     -3.145873      3.653717
  C       5.186038     -2.547811      3.841117
  C       4.020056     -3.180073      3.411535
  C       1.376012     -3.058698      1.399301
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  C      -7.874746     -4.580831      4.919160
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  C      -8.101015     -3.291057      1.981203
  C      -7.348902     -3.428060      0.806608
  C      -7.884781     -4.030699     -0.330578
  C      -9.205179     -4.493305     -0.322260
  S      -9.888488     -5.189752     -1.806387
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  C      -9.551694     -7.528347     -0.297034
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  C      -2.217067     -4.612575      6.938274
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  C      -0.110837     -6.038613      6.804465
  C       1.266059     -6.180873      6.675435
  C       2.079545     -5.048299      6.526498
  S       3.838416     -5.177711      6.325702
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  H      -4.636192     -1.034789      2.835847
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  H      -1.644211     -0.406953      1.891319
  H      -1.654042     -3.610333      3.769865
  H       0.288879     -5.183932      3.832073
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  H       3.051154     -2.712317      3.579852
  H       2.217798     -2.913637      0.721535
  H       0.351206     -1.274624      0.767970
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  H      -7.277628     -4.152133     -1.228464
  H     -11.604028     -7.093284     -2.987240
  H     -12.033390     -9.492885     -2.546306
  H     -10.897324    -10.644761     -0.646365
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  H      -8.850541     -6.978020      0.329701
  H     -11.019267     -4.670568      0.836930
  H     -10.047467     -3.621791      2.859301
  H      -5.215242     -6.180057      6.139201
  H      -4.931050     -4.461199      6.486805
  H      -4.636824     -5.682408      7.754706
  H      -2.782513     -6.637214      6.472455
  H      -2.446234     -4.682040      8.016460
  H      -2.513848     -3.602366      6.617402
  H      -0.716847     -6.934516      6.948640
  H       1.719841     -7.172101      6.707910
  H       2.794806     -5.669853      9.060255
  H       3.626252     -7.157213     10.857235
  H       5.639183     -8.580308     10.483820
  H       6.803855     -8.508032      8.278887
  H       5.942264     -7.056264      6.462124
  H       2.104348     -2.897191      6.353194
  H      -0.361626     -2.673030      6.490572
  N      -3.788332     -2.732775      4.674335
  H      -3.795132     -1.954634      5.329915
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.864746255610
  N      -3.473762     -3.297492      1.781187
  C      -3.225465     -4.171185      0.650085
  C      -3.004572     -5.596182      1.120170
  N      -3.940405     -5.931053      2.204917
  C      -5.342207     -6.064046      1.767592
  C      -6.254953     -5.745578      2.936479
  N      -5.815414     -4.504683      3.557777
  Mo     -3.901403     -4.102355      3.565169
  N      -3.010163     -5.479403      4.716673
  C      -2.455652     -6.606337      4.001809
  C      -3.476153     -7.095172      2.984563
  H      -2.202237     -7.432515      4.688906
  H      -1.511134     -6.345160      3.488808
  H      -4.342185     -7.508693      3.518360
  H      -3.074920     -7.878452      2.313984
  H      -7.287361     -5.674940      2.558471
  H      -6.248770     -6.581012      3.666474
  H      -5.518416     -5.332413      0.970149
  H      -5.539691     -7.072833      1.358563
  H      -2.322471     -3.860226      0.091690
  H      -4.064176     -4.123475     -0.078650
  H      -1.991957     -5.675595      1.536847
  H      -3.089610     -6.315891      0.282977
  C      -4.371484     -0.950204      1.756834
  C      -3.194463     -1.886776      1.497042
  C      -1.952568     -1.362984      2.268490
  C      -0.795847     -2.312126      2.241530
  C      -0.807385     -3.433844      3.080511
  C       0.254831     -4.336204      3.090178
  C       1.332541     -4.152103      2.216217
  S       2.648187     -5.344875      2.202672
  C       4.049571     -4.426429      2.786059
  C       5.304950     -5.035384      2.631209
  C       6.449166     -4.410759      3.122162
  C       6.362446     -3.171225      3.761965
  C       5.113797     -2.564960      3.906397
  C       3.959516     -3.185096      3.427940
  C       1.341815     -3.052494      1.345774
  C       0.293396     -2.136415      1.376331
  C      -7.886296     -4.506493      4.958468
  C      -6.838920     -3.680773      4.206707
  C      -7.492200     -2.659403      3.227141
  C      -8.117611     -3.257677      2.000884
  C      -7.366534     -3.413470      0.827681
  C      -7.905330     -4.030834     -0.300521
  C      -9.225763     -4.493576     -0.282391
  S      -9.917413     -5.222039     -1.748137
  C     -10.082655     -6.934054     -1.303301
  C     -10.943585     -7.715063     -2.090107
  C     -11.078844     -9.078194     -1.833240
  C     -10.373343     -9.676207     -0.786002
  C      -9.522876     -8.895055     -0.000789
  C      -9.369159     -7.532662     -0.256488
  C     -10.001325     -4.315978      0.872200
  C      -9.448078     -3.709748      1.995951
  C      -4.543231     -5.409860      6.683152
  C      -3.108084     -5.578747      6.176332
  C      -2.178688     -4.584876      6.896952
  C      -0.696152     -4.781463      6.692858
  C      -0.103244     -6.055110      6.724966
  C       1.271041     -6.222487      6.591881
  C       2.107617     -5.103870      6.464837
  S       3.864690     -5.273082      6.271792
  C       4.308511     -6.362888      7.601529
  C       3.622638     -6.405753      8.824021
  C       4.069225     -7.245671      9.842505
  C       5.209368     -8.034934      9.666707
  C       5.898509     -7.982798      8.453662
  C       5.447868     -7.161363      7.420508
  C       1.534910     -3.827488      6.429981
  C       0.149973     -3.679190      6.523500
  H      -4.652631     -0.990246      2.818382
  H      -4.094370      0.085341      1.508022
  H      -5.244149     -1.222898      1.149027
  H      -2.952278     -1.824813      0.420229
  H      -2.268742     -1.206841      3.311132
  H      -1.665236     -0.388780      1.845839
  H      -1.668263     -3.578970      3.748431
  H       0.269983     -5.162339      3.799717
  H       5.380979     -6.001127      2.128047
  H       7.418389     -4.896385      2.996924
  H       7.260056     -2.682974      4.142314
  H       5.028988     -1.600156      4.409398
  H       2.988503     -2.710390      3.562563
  H       2.179041     -2.914078      0.660582
  H       0.315503     -1.268889      0.712072
  H      -8.547060     -3.837294      5.527897
  H      -7.400834     -5.191230      5.666404
  H      -8.517129     -5.099671      4.282471
  H      -6.303906     -3.063772      4.941388
  H      -6.705579     -1.955736      2.925830
  H      -8.245909     -2.090694      3.795594
  H      -6.330506     -3.071665      0.813100
  H      -7.300932     -4.164695     -1.198692
  H     -11.509740     -7.249616     -2.899032
  H     -11.751635     -9.674383     -2.451772
  H     -10.488718    -10.740995     -0.581566
  H      -8.965166     -9.349734      0.819878
  H      -8.696095     -6.932430      0.355578
  H     -11.038000     -4.655146      0.881853
  H     -10.063327     -3.573623      2.887737
  H      -5.220194     -6.091642      6.150738
  H      -4.893245     -4.382605      6.509240
  H      -4.602972     -5.622822      7.761027
  H      -2.790817     -6.601754      6.449415
  H      -2.397640     -4.637926      7.978466
  H      -2.458931     -3.571953      6.568230
  H      -0.727058     -6.941707      6.851622
  H       1.705136     -7.223275      6.603826
  H       2.740823     -5.782473      8.973346
  H       3.525118     -7.274490     10.788127
  H       5.555273     -8.687478     10.469040
  H       6.786209     -8.598620      8.300175
  H       5.974226     -7.140593      6.465308
  H       2.177050     -2.950915      6.335169
  H      -0.284383     -2.678162      6.481563
  N      -3.791150     -2.692993      4.658504
  H      -3.800956     -1.917762      5.317910
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.865459732654
  N      -3.509236     -3.298399      1.759781
  C      -3.301192     -4.178908      0.627267
  C      -3.080788     -5.601151      1.096518
  N      -3.998504     -5.923966      2.199854
  C      -5.407594     -6.052336      1.785922
  C      -6.294528     -5.726155      2.969200
  N      -5.837544     -4.486854      3.577421
  Mo     -3.923248     -4.092988      3.546548
  N      -3.030595     -5.475948      4.689638
  C      -2.494843     -6.609382      3.971531
  C      -3.532890     -7.089193      2.975153
  H      -2.243310     -7.436619      4.658295
  H      -1.553695     -6.357914      3.447639
  H      -4.395130     -7.490614      3.524975
  H      -3.150627     -7.878537      2.300461
  H      -7.333080     -5.649077      2.610740
  H      -6.280868     -6.557585      3.704019
  H      -5.593860     -5.321143      0.989331
  H      -5.616038     -7.061621      1.383426
  H      -2.411117     -3.879310      0.042915
  H      -4.159537     -4.126322     -0.077939
  H      -2.060495     -5.690020      1.494106
  H      -3.191208     -6.321922      0.263302
  C      -4.383968     -0.943633      1.725124
  C      -3.216343     -1.894440      1.467328
  C      -1.965721     -1.374923      2.227898
  C      -0.810562     -2.328541      2.202139
  C      -0.813634     -3.441462      3.057583
  C       0.247410     -4.347470      3.065015
  C       1.317513     -4.174008      2.176576
  S       2.640406     -5.360757      2.167970
  C       4.021084     -4.443841      2.801672
  C       5.283642     -5.048655      2.674119
  C       6.413613     -4.422477      3.197555
  C       6.307017     -3.184854      3.842431
  C       5.052665     -2.582062      3.956748
  C       3.911078     -3.203824      3.444823
  C       1.318526     -3.085111      1.290920
  C       0.269620     -2.166137      1.320860
  C      -7.884587     -4.472108      5.007530
  C      -6.844134     -3.653890      4.236660
  C      -7.501957     -2.630990      3.259898
  C      -8.144154     -3.225915      2.039503
  C      -7.405304     -3.378307      0.856360
  C      -7.960311     -3.985905     -0.271151
  C      -9.281463     -4.448861     -0.238836
  S     -10.000803     -5.189146     -1.688328
  C     -10.024539     -6.918754     -1.274178
  C     -10.827990     -7.753049     -2.070015
  C     -10.858415     -9.127251     -1.831879
  C     -10.102731     -9.686295     -0.795966
  C      -9.308605     -8.853254     -0.003023
  C      -9.260788     -7.477516     -0.239098
  C     -10.044351     -4.276688      0.926380
  C      -9.477574     -3.673746      2.048050
  C      -4.525652     -5.375438      6.687370
  C      -3.102990     -5.569347      6.149626
  C      -2.145976     -4.588989      6.848726
  C      -0.666978     -4.806781      6.638823
  C      -0.087742     -6.088414      6.640301
  C       1.288070     -6.265868      6.512221
  C       2.136794     -5.152077      6.411751
  S       3.894619     -5.345331      6.230838
  C       4.324131     -6.402779      7.592762
  C       3.624536     -6.422855      8.809861
  C       4.064266     -7.239734      9.852157
  C       5.209762     -8.029432      9.705751
  C       5.912659     -7.999750      8.497926
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  C       1.576134     -3.869165      6.404911
  C       0.191787     -3.708822      6.500747
  H      -4.660784     -0.973508      2.788972
  H      -4.099200      0.088379      1.467013
  H      -5.262900     -1.214373      1.123245
  H      -2.978762     -1.843338      0.389030
  H      -2.273522     -1.206436      3.271851
  H      -1.677371     -0.406449      1.791383
  H      -1.668405     -3.574106      3.738248
  H       0.269393     -5.168806      3.781905
  H       5.375014     -6.014173      2.170699
  H       7.388209     -4.905212      3.095272
  H       7.194085     -2.696399      4.249326
  H       4.951595     -1.618144      4.460836
  H       2.935707     -2.729409      3.551112
  H       2.151044     -2.956041      0.596752
  H       0.285178     -1.306023      0.645220
  H      -8.534422     -3.797361      5.584149
  H      -7.389260     -5.156063      5.711079
  H      -8.527418     -5.066506      4.342680
  H      -6.293752     -3.035762      4.959904
  H      -6.711630     -1.934408      2.949430
  H      -8.245239     -2.054654      3.835462
  H      -6.368479     -3.035962      0.832943
  H      -7.369888     -4.113579     -1.180711
  H     -11.431993     -7.320692     -2.871420
  H     -11.488025     -9.764423     -2.456942
  H     -10.136044    -10.760789     -0.607308
  H      -8.712294     -9.276094      0.809079
  H      -8.631207     -6.837058      0.379586
  H     -11.081863     -4.615827      0.944346
  H     -10.083516     -3.537782      2.947358
  H      -5.225171     -6.045510      6.166989
  H      -4.862002     -4.341457      6.522473
  H      -4.566139     -5.591507      7.766240
  H      -2.801280     -6.598693      6.417386
  H      -2.355882     -4.629139      7.933337
  H      -2.413497     -3.573271      6.513713
  H      -0.721579     -6.972440      6.742254
  H       1.713871     -7.271123      6.505660
  H       2.737881     -5.800387      8.936885
  H       3.509299     -7.250515     10.793131
  H       5.549431     -8.664549     10.526021
  H       6.805342     -8.615557      8.367048
  H       6.010354     -7.195304      6.492351
  H       2.228695     -2.997711      6.332236
  H      -0.231907     -2.701210      6.483059
  N      -3.794704     -2.681760      4.637260
  H      -3.827964     -1.913221      5.305159
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.866130105505
  N      -3.552705     -3.280845      1.750428
  C      -3.384472     -4.168436      0.616676
  C      -3.169253     -5.591326      1.086063
  N      -4.069150     -5.900890      2.208287
  C      -5.486334     -6.020735      1.819900
  C      -6.349233     -5.682060      3.017270
  N      -5.871621     -4.443395      3.611654
  Mo     -3.954709     -4.064597      3.543192
  N      -3.060992     -5.454121      4.679685
  C      -2.543027     -6.593325      3.958005
  C      -3.600200     -7.067291      2.979685
  H      -2.290528     -7.420836      4.644246
  H      -1.606999     -6.350809      3.420908
  H      -4.456483     -7.458593      3.545734
  H      -3.236486     -7.862032      2.301048
  H      -7.393321     -5.596591      2.676665
  H      -6.330627     -6.509641      3.756385
  H      -5.681780     -5.290992      1.024054
  H      -5.708250     -7.030256      1.425408
  H      -2.506535     -3.881761      0.007998
  H      -4.259863     -4.109446     -0.066746
  H      -2.142177     -5.691182      1.463599
  H      -3.305660     -6.312935      0.257374
  C      -4.403437     -0.918390      1.712860
  C      -3.246341     -1.881645      1.452044
  C      -1.986737     -1.373479      2.204649
  C      -0.840290     -2.337348      2.170506
  C      -0.839322     -3.444337      3.034334
  C       0.213632     -4.359192      3.031370
  C       1.272157     -4.199849      2.126516
  S       2.593509     -5.389513      2.108049
  C       3.962766     -4.482073      2.779230
  C       5.226737     -5.089165      2.674938
  C       6.346261     -4.468183      3.225183
  C       6.228980     -3.232533      3.872592
  C       4.974088     -2.627835      3.963620
  C       3.841622     -3.245421      3.426252
  C       1.268710     -3.117605      1.233513
  C       0.227328     -2.190123      1.271678
  C      -7.904658     -4.392006      5.062104
  C      -6.863415     -3.593263      4.271763
  C      -7.519013     -2.576513      3.287305
  C      -8.167063     -3.184377      2.077235
  C      -7.429283     -3.352056      0.895647
  C      -7.985992     -3.971575     -0.223517
  C      -9.305536     -4.436815     -0.181885
  S     -10.030123     -5.212755     -1.610767
  C      -9.869274     -6.942684     -1.226460
  C     -10.594030     -7.842260     -2.026926
  C     -10.484231     -9.215459     -1.809164
  C      -9.663860     -9.711042     -0.790000
  C      -8.947508     -8.813874      0.006630
  C      -9.040764     -7.436806     -0.208451
  C     -10.067167     -4.251472      0.981944
  C      -9.500349     -3.631512      2.094656
  C      -4.520753     -5.328229      6.703203
  C      -3.109872     -5.539923      6.140544
  C      -2.130190     -4.566703      6.815687
  C      -0.656751     -4.810994      6.598074
  C      -0.100439     -6.102399      6.576114
  C       1.272370     -6.301101      6.444002
  C       2.140090     -5.200685      6.361488
  S       3.894184     -5.428691      6.178066
  C       4.308272     -6.470358      7.556784
  C       3.597370     -6.479508      8.767237
  C       4.027733     -7.286158      9.821396
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  C       5.888610     -8.058305      8.492050
  C       5.457181     -7.268175      7.425288
  C       1.601780     -3.908790      6.375343
  C       0.220930     -3.725899      6.476847
  H      -4.675260     -0.943560      2.778185
  H      -4.111042      0.110583      1.451522
  H      -5.288116     -1.182636      1.116283
  H      -3.012609     -1.836262      0.372633
  H      -2.284874     -1.200567      3.250579
  H      -1.693416     -0.408923      1.762806
  H      -1.683661     -3.564050      3.730319
  H       0.239115     -5.176769      3.752315
  H       5.326460     -6.052863      2.169753
  H       7.321874     -4.952412      3.141355
  H       7.108440     -2.748352      4.300447
  H       4.864036     -1.666085      4.469922
  H       2.864901     -2.768958      3.513242
  H       2.093649     -2.999668      0.528445
  H       0.239661     -1.334768      0.590036
  H      -8.541901     -3.704683      5.637779
  H      -7.408442     -5.072880      5.767914
  H      -8.559980     -4.987484      4.410727
  H      -6.300735     -2.970984      4.982058
  H      -6.724367     -1.889618      2.965712
  H      -8.255762     -1.987734      3.858583
  H      -6.392917     -3.009265      0.867873
  H      -7.398972     -4.108801     -1.133891
  H     -11.247039     -7.462056     -2.816213
  H     -11.054160     -9.903475     -2.437557
  H      -9.587234    -10.786068     -0.618033
  H      -8.301906     -9.185867      0.805873
  H      -8.470695     -6.745809      0.413875
  H     -11.103327     -4.594108      1.004914
  H     -10.104503     -3.484058      2.993248
  H      -5.235775     -5.994358      6.199064
  H      -4.850479     -4.292004      6.539715
  H      -4.542978     -5.539897      7.783369
  H      -2.817794     -6.572268      6.408555
  H      -2.328998     -4.587209      7.903085
  H      -2.384875     -3.551728      6.468274
  H      -0.749708     -6.976856      6.661467
  H       1.681525     -7.313013      6.419622
  H       2.708640     -5.857304      8.880008
  H       3.463638     -7.288207     10.756973
  H       5.506403     -8.704386     10.522949
  H       6.782674     -8.674897      8.375229
  H       6.006291     -7.271736      6.480595
  H       2.270011     -3.048504      6.310533
  H      -0.185251     -2.710924      6.474207
  N      -3.796042     -2.651638      4.629447
  H      -3.848283     -1.889493      5.304010
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.867287752520
  N      -3.557143     -3.278467      1.739142
  C      -3.423636     -4.175946      0.608286
  C      -3.219712     -5.600256      1.082290
  N      -4.110307     -5.890911      2.219324
  C      -5.533201     -6.001560      1.846156
  C      -6.381854     -5.646053      3.050819
  N      -5.887660     -4.408845      3.635162
  Mo     -3.966602     -4.048092      3.536507
  N      -3.089165     -5.445348      4.682092
  C      -2.576754     -6.587978      3.962838
  C      -3.643839     -7.058462      2.991433
  H      -2.330749     -7.415377      4.651887
  H      -1.641606     -6.353714      3.420790
  H      -4.497219     -7.440943      3.567374
  H      -3.294089     -7.856735      2.309579
  H      -7.427588     -5.547166      2.722109
  H      -6.366666     -6.470267      3.793921
  H      -5.732461     -5.275322      1.048135
  H      -5.762738     -7.012398      1.460303
  H      -2.555367     -3.902903     -0.020284
  H      -4.310907     -4.113604     -0.059592
  H      -2.189037     -5.717063      1.445206
  H      -3.382338     -6.322622      0.258690
  C      -4.389716     -0.911202      1.689094
  C      -3.235567     -1.881208      1.441716
  C      -1.982205     -1.385322      2.208353
  C      -0.845118     -2.357267      2.168156
  C      -0.840322     -3.456511      3.040403
  C       0.205087     -4.378757      3.027029
  C       1.250911     -4.235193      2.105670
  S       2.573128     -5.427182      2.074343
  C       3.937869     -4.514297      2.749560
  C       5.209227     -5.104580      2.640774
  C       6.320653     -4.472164      3.192143
  C       6.188811     -3.238426      3.839530
  C       4.926789     -2.651875      3.937654
  C       3.800782     -3.284942      3.405930
  C       1.240420     -3.162623      1.203938
  C       0.207348     -2.226831      1.250435
  C      -7.915555     -4.325959      5.098827
  C      -6.872144     -3.546266      4.292242
  C      -7.527743     -2.535448      3.300712
  C      -8.189456     -3.144172      2.096772
  C      -7.456774     -3.327870      0.913580
  C      -8.020607     -3.952897     -0.198356
  C      -9.339264     -4.417577     -0.145593
  S     -10.073499     -5.240736     -1.546340
  C      -9.786094     -6.963498     -1.198038
  C     -10.428125     -7.890848     -2.036241
  C     -10.230642     -9.257434     -1.847890
  C      -9.401020     -9.722159     -0.822165
  C      -8.766928     -8.798356      0.010792
  C      -8.950769     -7.426242     -0.173667
  C     -10.095556     -4.217696      1.018695
  C      -9.524552     -3.583352      2.122643
  C      -4.536262     -5.313559      6.713583
  C      -3.128762     -5.524149      6.142821
  C      -2.145917     -4.548033      6.805535
  C      -0.675960     -4.811270      6.598587
  C      -0.132603     -6.106888      6.566935
  C       1.238906     -6.316234      6.438765
  C       2.116039     -5.223074      6.369827
  S       3.867256     -5.466461      6.174654
  C       4.296022     -6.500910      7.552020
  C       3.590420     -6.530732      8.763947
  C       4.039928     -7.334923      9.811363
  C       5.200063     -8.102956      9.675820
  C       5.909202     -8.063364      8.471590
  C       5.459593     -7.275566      7.412219
  C       1.589737     -3.928176      6.391441
  C       0.212015     -3.733162      6.491148
  H      -4.674866     -0.941690      2.750746
  H      -4.089664      0.118430      1.441119
  H      -5.268339     -1.165340      1.080498
  H      -2.984457     -1.840349      0.365885
  H      -2.282578     -1.216570      3.253770
  H      -1.681781     -0.421064      1.770921
  H      -1.669180     -3.564211      3.757418
  H       0.232418     -5.192301      3.752006
  H       5.320236     -6.063572      2.130319
  H       7.302292     -4.942458      3.105157
  H       7.062899     -2.744397      4.266018
  H       4.804568     -1.694453      4.448355
  H       2.816275     -2.824043      3.498835
  H       2.056844     -3.056867      0.487752
  H       0.215082     -1.378011      0.561377
  H      -8.537972     -3.627589      5.676720
  H      -7.421038     -5.007932      5.803848
  H      -8.586390     -4.918194      4.461025
  H      -6.300790     -2.919896      4.992173
  H      -6.726222     -1.860569      2.969314
  H      -8.254613     -1.934011      3.870814
  H      -6.419918     -2.990023      0.881771
  H      -7.441187     -4.099359     -1.112083
  H     -11.086136     -7.538235     -2.833444
  H     -10.737069     -9.965817     -2.506517
  H      -9.254225    -10.793000     -0.674750
  H      -8.115985     -9.143684      0.817194
  H      -8.446620     -6.716606      0.479059
  H     -11.129555     -4.564205      1.049085
  H     -10.123675     -3.425705      3.022235
  H      -5.249671     -5.996119      6.230263
  H      -4.877085     -4.283907      6.536543
  H      -4.545054     -5.506834      7.797008
  H      -2.836987     -6.556448      6.413500
  H      -2.344493     -4.548484      7.893161
  H      -2.389764     -3.537011      6.441088
  H      -0.791325     -6.974991      6.636230
  H       1.640257     -7.330522      6.406141
  H       2.688933     -5.928830      8.883516
  H       3.479008     -7.353154     10.748148
  H       5.547061     -8.728341     10.499706
  H       6.814367     -8.661206      8.347628
  H       6.005630     -7.261230      6.465439
  H       2.266537     -3.074725      6.318732
  H      -0.186365     -2.715500      6.486563
  N      -3.783781     -2.632720      4.620019
  H      -3.915897     -1.888651      5.305173
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.868568357106
  N      -3.577409     -3.294638      1.729500
  C      -3.469326     -4.203120      0.604815
  C      -3.273219     -5.627349      1.088876
  N      -4.154767     -5.901059      2.238976
  C      -5.582835     -6.007737      1.882685
  C      -6.418995     -5.635993      3.094353
  N      -5.913720     -4.393750      3.664657
  Mo     -3.990502     -4.042536      3.536203
  N      -3.116667     -5.437441      4.692716
  C      -2.609139     -6.586846      3.979348
  C      -3.685372     -7.065109      3.016468
  H      -2.359164     -7.408643      4.673206
  H      -1.679065     -6.358815      3.425812
  H      -4.533231     -7.441349      3.603904
  H      -3.345756     -7.868667      2.335928
  H      -7.469234     -5.536488      2.778017
  H      -6.396904     -6.455123      3.842692
  H      -5.788789     -5.288879      1.080710
  H      -5.818776     -7.021252      1.508453
  H      -2.608594     -3.941432     -0.038766
  H      -4.364527     -4.142189     -0.052654
  H      -2.240304     -5.752547      1.441384
  H      -3.451471     -6.353461      0.271779
  C      -4.392295     -0.922896      1.656154
  C      -3.242796     -1.900653      1.423256
  C      -1.989873     -1.412813      2.194522
  C      -0.866822     -2.399499      2.154313
  C      -0.860536     -3.481053      3.046608
  C       0.174485     -4.414538      3.031488
  C       1.203201     -4.302762      2.088968
  S       2.517009     -5.505860      2.052344
  C       3.892161     -4.595152      2.713285
  C       5.159423     -5.193782      2.615888
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  C       6.148991     -3.311255      3.777028
  C       4.890492     -2.717717      3.867386
  C       3.761539     -3.354565      3.349006
  C       1.187781     -3.249182      1.167016
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  C      -7.921726     -4.297336      5.159028
  C      -6.889180     -3.526006      4.332004
  C      -7.561739     -2.511681      3.354787
  C      -8.247256     -3.117952      2.164868
  C      -7.543326     -3.280004      0.961239
  C      -8.126071     -3.902042     -0.140072
  C      -9.433659     -4.390498     -0.053908
  S     -10.190475     -5.230592     -1.430778
  C      -9.687424     -6.919672     -1.185831
  C     -10.245062     -7.869637     -2.057536
  C      -9.890633     -9.211594     -1.947016
  C      -8.983050     -9.630357     -0.968806
  C      -8.433910     -8.684348     -0.102890
  C      -8.778356     -7.335429     -0.206972
  C     -10.162255     -4.210650      1.129783
  C      -9.574707     -3.571548      2.221294
  C      -4.546638     -5.279875      6.729191
  C      -3.143295     -5.499675      6.154840
  C      -2.151492     -4.515873      6.793326
  C      -0.685482     -4.803663      6.586830
  C      -0.158848     -6.105281      6.569119
  C       1.208308     -6.333688      6.436551
  C       2.098332     -5.253633      6.349047
  S       3.844079     -5.518959      6.139917
  C       4.287538     -6.505154      7.544990
  C       3.592179     -6.508447      8.761604
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  C       5.222132     -8.040378      9.702863
  C       5.920342     -8.028470      8.492017
  C       5.455859     -7.274501      7.416369
  C       1.590002     -3.952240      6.358909
  C       0.216444     -3.738051      6.463682
  H      -4.682079     -0.945922      2.716353
  H      -4.086234      0.104013      1.406295
  H      -5.269233     -1.173915      1.045054
  H      -2.980704     -1.870186      0.349477
  H      -2.288891     -1.237698      3.238437
  H      -1.678687     -0.453689      1.753771
  H      -1.670745     -3.569137      3.785977
  H       0.201539     -5.215516      3.769678
  H       5.264925     -6.161286      2.121936
  H       7.253104     -5.032769      3.074529
  H       7.025844     -2.814076      4.192541
  H       4.773393     -1.751433      4.361005
  H       2.779287     -2.889087      3.436129
  H       1.991719     -3.168288      0.434377
  H       0.172818     -1.466034      0.508885
  H      -8.527646     -3.594314      5.747829
  H      -7.420037     -4.981807      5.855678
  H      -8.610396     -4.885744      4.537601
  H      -6.305538     -2.901379      5.022991
  H      -6.767087     -1.835799      3.009394
  H      -8.277193     -1.911623      3.939652
  H      -6.513943     -2.924557      0.906560
  H      -7.571145     -4.029737     -1.071105
  H     -10.959328     -7.555294     -2.820884
  H     -10.332169     -9.937679     -2.631461
  H      -8.711315    -10.682726     -0.884202
  H      -7.726006     -8.992451      0.669057
  H      -8.341495     -6.607988      0.474920
  H     -11.187372     -4.577976      1.184548
  H     -10.151516     -3.429183      3.137150
  H      -5.263492     -5.967743      6.260081
  H      -4.887666     -4.252480      6.542633
  H      -4.548234     -5.458891      7.814674
  H      -2.852260     -6.528668      6.437254
  H      -2.343174     -4.480471      7.881283
  H      -2.384239     -3.513750      6.400444
  H      -0.827802     -6.963065      6.651822
  H       1.596767     -7.352716      6.416096
  H       2.686232     -5.912247      8.872620
  H       3.504177     -7.276322     10.767263
  H       5.581483     -8.639151     10.540191
  H       6.829055     -8.621431      8.376515
  H       5.993154     -7.281228      6.465582
  H       2.278000     -3.109399      6.270107
  H      -0.169766     -2.716619      6.448463
  N      -3.784469     -2.621271      4.613578
  H      -4.018784     -1.900281      5.298683
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.869928579628
  N      -3.590708     -3.301443      1.751581
  C      -3.495688     -4.208908      0.624568
  C      -3.306529     -5.637783      1.105252
  N      -4.184488     -5.907564      2.260503
  C      -5.615411     -6.006917      1.910624
  C      -6.449779     -5.630970      3.125613
  N      -5.938800     -4.388944      3.698216
  Mo     -4.013035     -4.044086      3.559454
  N      -3.145330     -5.444315      4.718683
  C      -2.636439     -6.594355      4.002519
  C      -3.713837     -7.075223      3.035688
  H      -2.380924     -7.415623      4.694032
  H      -1.709646     -6.364160      3.443561
  H      -4.559557     -7.454825      3.623812
  H      -3.375671     -7.876228      2.351898
  H      -7.500859     -5.529476      2.812165
  H      -6.426990     -6.451903      3.871472
  H      -5.820812     -5.286922      1.109850
  H      -5.856590     -7.018887      1.535921
  H      -2.637378     -3.948733     -0.022556
  H      -4.393364     -4.144077     -0.029241
  H      -2.273372     -5.771222      1.453074
  H      -3.491289     -6.359810      0.286196
  C      -4.388763     -0.925272      1.661260
  C      -3.241484     -1.907985      1.446113
  C      -1.994196     -1.429547      2.232123
  C      -0.884598     -2.430331      2.191024
  C      -0.878431     -3.498764      3.097193
  C       0.143966     -4.447821      3.072391
  C       1.153042     -4.365982      2.107590
  S       2.443498     -5.593642      2.053918
  C       3.862707     -4.701238      2.648412
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  C       6.262471     -4.690318      2.976935
  C       6.181853     -3.441326      3.598700
  C       4.936521     -2.831245      3.745076
  C       3.777834     -3.455180      3.281925
  C       1.136129     -3.323070      1.173647
  C       0.132899     -2.358474      1.230431
  C      -7.948910     -4.281501      5.188725
  C      -6.913857     -3.517013      4.360196
  C      -7.585022     -2.498618      3.384977
  C      -8.276560     -3.099249      2.195640
  C      -7.581619     -3.258501      0.984930
  C      -8.171003     -3.881506     -0.111852
  C      -9.475339     -4.378354     -0.012702
  S     -10.235601     -5.230511     -1.377871
  C      -9.618244     -6.888611     -1.211408
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  C      -9.647675     -9.139167     -2.108771
  C      -8.746019     -9.556490     -1.124583
  C      -8.288692     -8.630723     -0.187188
  C      -8.718268     -7.303123     -0.225432
  C     -10.194593     -4.198339      1.175474
  C      -9.602230     -3.552655      2.259970
  C      -4.566551     -5.288253      6.754739
  C      -3.162829     -5.503804      6.183542
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  C      -0.705983     -4.793872      6.616674
  C      -0.168946     -6.090699      6.614395
  C       1.198676     -6.310995      6.479445
  C       2.079920     -5.226283      6.375471
  S       3.826334     -5.470075      6.160102
  C       4.295083     -6.434918      7.569009
  C       3.596011     -6.461854      8.782193
  C       4.083979     -7.215983      9.848966
  C       5.273624     -7.936935      9.729608
  C       5.974630     -7.902599      8.520931
  C       5.488753     -7.165850      7.443856
  C       1.562841     -3.927641      6.372739
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  H      -4.693392     -0.947336      2.717174
  H      -4.074292      0.100623      1.417843
  H      -5.257817     -1.169814      1.037646
  H      -2.962186     -1.883489      0.376382
  H      -2.298715     -1.255498      3.274111
  H      -1.670097     -0.471912      1.797315
  H      -1.667433     -3.574094      3.860726
  H       0.169546     -5.240792      3.818984
  H       5.184551     -6.288099      2.005548
  H       7.230067     -5.179539      2.856310
  H       7.083395     -2.953281      3.969248
  H       4.855153     -1.861472      4.238477
  H       2.807537     -2.979317      3.415284
  H       1.924377     -3.265149      0.422261
  H       0.135750     -1.534250      0.513454
  H      -8.547531     -3.573605      5.779086
  H      -7.453099     -4.970424      5.884932
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  H      -6.329777     -2.895090      5.053127
  H      -6.791197     -1.822838      3.038199
  H      -8.298710     -1.899964      3.973026
  H      -6.553311     -2.900328      0.922174
  H      -7.624128     -4.004148     -1.047967
  H     -10.789619     -7.505298     -2.927592
  H     -10.017772     -9.849431     -2.849402
  H      -8.407828    -10.592058     -1.091234
  H      -7.588250     -8.937390      0.591871
  H      -8.354736     -6.591831      0.514323
  H     -11.216133     -4.573382      1.240730
  H     -10.172397     -3.411971      3.179891
  H      -5.280231     -5.982120      6.290745
  H      -4.912678     -4.263616      6.562909
  H      -4.567191     -5.458550      7.841743
  H      -2.864507     -6.529281      6.467478
  H      -2.367664     -4.464267      7.907390
  H      -2.409907     -3.514093      6.416832
  H      -0.830017     -6.952271      6.712862
  H       1.593968     -7.327299      6.470862
  H       2.670542     -5.896279      8.890793
  H       3.527836     -7.231012     10.787618
  H       5.650519     -8.522449     10.568233
  H       6.902857     -8.464703      8.408569
  H       6.027939     -7.154679      6.495224
  H       2.243841     -3.080979      6.274450
  H      -0.206726     -2.705328      6.456789
  N      -3.800143     -2.626575      4.645867
  H      -4.189677     -1.953093      5.313974
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.871043978995
  N      -3.613145     -3.302538      1.759998
  C      -3.520501     -4.213036      0.634652
  C      -3.323263     -5.640156      1.118479
  N      -4.193695     -5.909856      2.278275
  C      -5.625367     -6.015252      1.937267
  C      -6.456733     -5.637412      3.154151
  N      -5.951636     -4.388873      3.722150
  Mo     -4.028850     -4.030096      3.574221
  N      -3.147825     -5.421491      4.732484
  C      -2.636490     -6.574648      4.019746
  C      -3.712576     -7.071089      3.058070
  H      -2.365852     -7.387861      4.714531
  H      -1.716112     -6.340002      3.451654
  H      -4.554584     -7.456114      3.648419
  H      -3.367977     -7.872857      2.378883
  H      -7.509916     -5.548974      2.842875
  H      -6.422398     -6.455166      3.902648
  H      -5.836327     -5.300797      1.132853
  H      -5.867903     -7.029469      1.569167
  H      -2.665447     -3.950617     -0.015404
  H      -4.421123     -4.152707     -0.015395
  H      -2.287902     -5.765623      1.463431
  H      -3.503847     -6.365391      0.301563
  C      -4.411080     -0.927121      1.642006
  C      -3.262945     -1.910782      1.441816
  C      -2.016335     -1.428332      2.229311
  C      -0.908996     -2.434608      2.196677
  C      -0.893638     -3.483358      3.125069
  C       0.120932     -4.443165      3.099743
  C       1.108887     -4.391742      2.112837
  S       2.374073     -5.641507      2.054105
  C       3.821057     -4.775029      2.619430
  C       5.052491     -5.430927      2.476892
  C       6.222048     -4.828069      2.935252
  C       6.182119     -3.565074      3.531354
  C       4.955763     -2.913779      3.669955
  C       3.777065     -3.511333      3.224045
  C       1.085343     -3.364546      1.159203
  C       0.092365     -2.390118      1.216912
  C      -7.949874     -4.296903      5.225025
  C      -6.927252     -3.523182      4.390406
  C      -7.611551     -2.502484      3.427117
  C      -8.315552     -3.105686      2.247587
  C      -7.640687     -3.260816      1.024907
  C      -8.244017     -3.890753     -0.059856
  C      -9.543287     -4.399822      0.063842
  S     -10.310849     -5.255742     -1.290695
  C      -9.569922     -6.866875     -1.212179
  C      -9.920374     -7.757018     -2.241879
  C      -9.387836     -9.043277     -2.262831
  C      -8.502220     -9.463389     -1.265088
  C      -8.160527     -8.577805     -0.242859
  C      -8.688669     -7.285832     -0.210016
  C     -10.243154     -4.221141      1.263001
  C      -9.636836     -3.567112      2.334181
  C      -4.552970     -5.257451      6.778227
  C      -3.152975     -5.473253      6.199636
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  C      -0.693185     -4.768854      6.605555
  C      -0.169713     -6.071186      6.619410
  C       1.192973     -6.310827      6.472038
  C       2.085935     -5.239531      6.341331
  S       3.827128     -5.500788      6.117585
  C       4.294336     -6.425881      7.553673
  C       3.585717     -6.421939      8.761966
  C       4.068313     -7.144411      9.853554
  C       5.261353     -7.863979      9.762905
  C       5.971593     -7.861228      8.559150
  C       5.491398     -7.157007      7.457620
  C       1.584471     -3.932415      6.324212
  C       0.212186     -3.709828      6.440273
  H      -4.720062     -0.935235      2.697034
  H      -4.094773      0.095573      1.386243
  H      -5.277494     -1.179550      1.017085
  H      -2.980206     -1.898377      0.372919
  H      -2.325328     -1.248977      3.269403
  H      -1.687254     -0.473029      1.792844
  H      -1.662174     -3.542276      3.908432
  H       0.154620     -5.218709      3.863976
  H       5.090114     -6.415013      2.005862
  H       7.173724     -5.349308      2.820479
  H       7.100054     -3.095702      3.886199
  H       4.907227     -1.931380      4.142620
  H       2.822576     -3.003757      3.354162
  H       1.856966     -3.329380      0.389125
  H       0.088539     -1.580396      0.483241
  H      -8.546681     -3.593188      5.822950
  H      -7.445650     -4.986187      5.915416
  H      -8.649226     -4.881963      4.612120
  H      -6.343152     -2.901628      5.083992
  H      -6.828443     -1.819223      3.071725
  H      -8.322335     -1.910839      4.026089
  H      -6.616255     -2.894373      0.940790
  H      -7.710089     -4.008014     -1.003920
  H     -10.608830     -7.439030     -3.027083
  H      -9.667644     -9.723253     -3.068965
  H      -8.086562    -10.470999     -1.286425
  H      -7.475780     -8.888938      0.548568
  H      -8.417382     -6.605963      0.597285
  H     -11.260166     -4.605131      1.349838
  H     -10.193136     -3.428192      3.263097
  H      -5.271211     -5.948451      6.316928
  H      -4.897395     -4.231437      6.588612
  H      -4.549536     -5.425376      7.866069
  H      -2.845797     -6.494943      6.485893
  H      -2.346852     -4.412069      7.907681
  H      -2.395009     -3.481234      6.405844
  H      -0.838270     -6.924396      6.743378
  H       1.574489     -7.332738      6.474659
  H       2.658395     -5.855431      8.848306
  H       3.504763     -7.135207     10.788121
  H       5.633858     -8.424657     10.620634
  H       6.902481     -8.423617      8.469966
  H       6.037234     -7.171696      6.513458
  H       2.274095     -3.094430      6.214967
  H      -0.172385     -2.688369      6.410669
  N      -3.830179     -2.605551      4.659370
  H      -4.368737     -1.985651      5.280818
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.871700573891
  N      -3.643224     -3.304338      1.796910
  C      -3.555274     -4.208590      0.664722
  C      -3.361923     -5.639125      1.137043
  N      -4.230087     -5.914204      2.294935
  C      -5.661446     -6.008319      1.954973
  C      -6.490453     -5.630522      3.171249
  N      -5.980341     -4.387285      3.748282
  Mo     -4.056368     -4.035164      3.608429
  N      -3.178441     -5.435721      4.752611
  C      -2.676681     -6.590725      4.034231
  C      -3.753149     -7.078316      3.071968
  H      -2.406895     -7.406914      4.725776
  H      -1.755708     -6.357362      3.467180
  H      -4.599488     -7.463237      3.656953
  H      -3.405606     -7.879976      2.394134
  H      -7.541961     -5.537671      2.853525
  H      -6.462060     -6.450453      3.917753
  H      -5.866130     -5.289114      1.152335
  H      -5.915895     -7.018479      1.583457
  H      -2.698561     -3.945964      0.017468
  H      -4.456640     -4.136270      0.017521
  H      -2.325427     -5.766820      1.479679
  H      -3.543020     -6.358594      0.315298
  C      -4.427759     -0.925426      1.680687
  C      -3.284522     -1.915000      1.478384
  C      -2.034830     -1.441017      2.267506
  C      -0.931321     -2.453203      2.230595
  C      -0.914667     -3.500870      3.160414
  C       0.088096     -4.473926      3.122412
  C       1.064698     -4.435253      2.122838
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  C       3.787976     -4.874225      2.550404
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  C       6.221672     -3.723546      3.345070
  C       5.019790     -3.038307      3.535982
  C       3.805663     -3.605741      3.147417
  C       1.042630     -3.406593      1.168171
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  C      -7.986512     -4.287941      5.238024
  C      -6.952017     -3.516605      4.414781
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  C      -8.306569     -3.099027      2.266037
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  C      -8.209574     -3.915357     -0.027938
  C      -9.518367     -4.406105      0.081413
  S     -10.268892     -5.253886     -1.284801
  C      -9.459980     -6.832677     -1.231388
  C      -9.671644     -7.678599     -2.334463
  C      -9.084662     -8.941980     -2.366894
  C      -8.278844     -9.379648     -1.310160
  C      -8.073810     -8.538003     -0.215308
  C      -8.660233     -7.271254     -0.167444
  C     -10.234678     -4.203595      1.267072
  C      -9.634892     -3.544770      2.339236
  C      -4.583341     -5.295898      6.802573
  C      -3.182234     -5.500239      6.221082
  C      -2.199389     -4.502068      6.858020
  C      -0.726484     -4.764306      6.638175
  C      -0.176284     -6.057060      6.647858
  C       1.191341     -6.269623      6.491840
  C       2.061733     -5.179671      6.354572
  S       3.807751     -5.402022      6.125155
  C       4.294622     -6.331981      7.554195
  C       3.579774     -6.351759      8.760170
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  H      -4.738354     -0.930125      2.735668
  H      -4.104842      0.094862      1.421660
  H      -5.295336     -1.176137      1.054629
  H      -3.004879     -1.903266      0.409051
  H      -2.346239     -1.267588      3.308667
  H      -1.699941     -0.484158      1.838525
  H      -1.674477     -3.552987      3.953672
  H       0.123477     -5.248904      3.886804
  H       4.984108     -6.550950      1.886398
  H       7.131463     -5.537307      2.596029
  H       7.167362     -3.276507      3.654828
  H       5.020425     -2.051994      4.004365
  H       2.872524     -3.070854      3.318752
  H       1.804098     -3.379927      0.387060
  H       0.056457     -1.610944      0.503766
  H      -8.583385     -3.582597      5.834844
  H      -7.491117     -4.983927      5.928976
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  H      -6.371538     -2.901412      5.117586
  H      -6.823995     -1.810726      3.098346
  H      -8.328381     -1.889765      4.037224
  H      -6.585361     -2.922483      0.979619
  H      -7.660105     -4.048904     -0.961260
  H     -10.293179     -7.342310     -3.167239
  H      -9.255344     -9.588275     -3.230066
  H      -7.817508    -10.367649     -1.341877
  H      -7.453557     -8.866168      0.621753
  H      -8.499556     -6.626085      0.698484
  H     -11.258960     -4.571789      1.344864
  H     -10.204765     -3.386007      3.257438
  H      -5.300555     -5.981628      6.330518
  H      -4.928795     -4.267693      6.624006
  H      -4.582051     -5.475908      7.888799
  H      -2.867131     -6.522833      6.494685
  H      -2.389846     -4.464843      7.945282
  H      -2.450910     -3.503161      6.462815
  H      -0.825694     -6.925019      6.777868
  H       1.592830     -7.284861      6.490327
  H       2.641266     -5.803402      8.846426
  H       3.503418     -7.083283     10.781454
  H       5.659604     -8.329478     10.613305
  H       6.939377     -8.284933      8.468976
  H       6.059170     -7.032781      6.516405
  H       2.202671     -3.028668      6.234824
  H      -0.249117     -2.673256      6.444564
  N      -3.869568     -2.610725      4.699177
  H      -4.479994     -2.023418      5.289055
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.871949131125
  N      -3.612757     -3.297296      1.803506
  C      -3.500349     -4.190185      0.662389
  C      -3.292164     -5.622437      1.120861
  N      -4.164497     -5.921220      2.266363
  C      -5.590953     -6.019063      1.916737
  C      -6.432243     -5.653922      3.126319
  N      -5.939792     -4.413397      3.718995
  Mo     -4.017857     -4.042663      3.609981
  N      -3.125313     -5.440490      4.734935
  C      -2.617539     -6.590333      4.011455
  C      -3.682137     -7.081871      3.042185
  H      -2.340738     -7.406097      4.700949
  H      -1.695839     -6.346207      3.450828
  H      -4.532124     -7.479934      3.613456
  H      -3.313868     -7.878122      2.368453
  H      -7.478801     -5.568060      2.794252
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  H      -5.790869     -5.296657      1.115504
  H      -5.844767     -7.026612      1.537913
  H      -2.638612     -3.911383      0.029089
  H      -4.396669     -4.116352      0.009097
  H      -2.255878     -5.734483      1.470723
  H      -3.452538     -6.337075      0.290581
  C      -4.421548     -0.922766      1.706769
  C      -3.270466     -1.901142      1.492007
  C      -2.025223     -1.420710      2.284483
  C      -0.906642     -2.416491      2.241690
  C      -0.877240     -3.468295      3.164420
  C       0.133205     -4.433171      3.122441
  C       1.109696     -4.378535      2.123337
  S       2.350166     -5.644407      2.060356
  C       3.821849     -4.804405      2.588066
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  C       6.236228     -3.665567      3.456267
  C       5.034906     -2.964150      3.588106
  C       3.830226     -3.525298      3.162895
  C       1.078542     -3.342674      1.174553
  C       0.085628     -2.368610      1.249301
  C      -7.966312     -4.358583      5.181264
  C      -6.924942     -3.562166      4.390337
  C      -7.575245     -2.515985      3.434597
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  C      -8.176474     -3.935647     -0.049198
  C      -9.504951     -4.378443      0.042642
  S     -10.256160     -5.188706     -1.346676
  C      -9.599228     -6.835570     -1.247010
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  C      -8.473682     -8.663008     -0.125587
  C      -8.937529     -7.345985     -0.120885
  C     -10.227779     -4.140655      1.217909
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  C      -4.546031     -5.342852      6.781522
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  C      -2.170570     -4.520020      6.854702
  C      -0.696972     -4.768041      6.627072
  C      -0.147803     -6.061995      6.640806
  C       1.217721     -6.278659      6.474715
  C       2.089868     -5.191486      6.326793
  S       3.834645     -5.421015      6.094684
  C       4.309140     -6.338690      7.540031
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  H      -4.727729     -0.931062      2.762935
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  H      -2.998950     -1.878362      0.421193
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  H      -1.699971     -0.452719      1.873518
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  H       0.183025     -5.206325      3.888173
  H       5.025519     -6.503876      1.994967
  H       7.153987     -5.501303      2.770056
  H       7.173762     -3.221582      3.794591
  H       5.029960     -1.969906      4.039831
  H       2.896911     -2.976777      3.292621
  H       1.840419     -3.300334      0.394341
  H       0.074789     -1.552739      0.521229
  H      -8.577940     -3.670476      5.783602
  H      -7.474479     -5.064905      5.864455
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  H      -8.285947     -1.919415      4.030048
  H      -6.530660     -2.989209      0.966138
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  H     -10.308847     -7.266287     -3.248097
  H      -9.496113     -9.608463     -3.232617
  H      -8.302558    -10.513628     -1.233954
  H      -7.958421     -9.047809      0.757384
  H      -8.787792     -6.715240      0.755999
  H     -11.266470     -4.468744      1.288666
  H     -10.190833     -3.321689      3.206702
  H      -5.255235     -6.023754      6.290129
  H      -4.897630     -4.313676      6.618862
  H      -4.551988     -5.542001      7.864320
  H      -2.809241     -6.542440      6.464944
  H      -2.366199     -4.507644      7.941686
  H      -2.436269     -3.516654      6.479658
  H      -0.796594     -6.929166      6.782625
  H       1.615060     -7.295564      6.471793
  H       2.666315     -5.738221      8.814616
  H       3.489057     -6.996939     10.782141
  H       5.614289     -8.299787     10.648788
  H       6.901777     -8.335160      8.509706
  H       6.058556     -7.107553      6.524618
  H       2.232399     -3.039011      6.199980
  H      -0.217613     -2.678696      6.417032
  N      -3.872914     -2.614481      4.705286
  H      -4.537136     -2.060827      5.271445
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.872322947846
  N      -3.650207     -3.299456      1.801129
  C      -3.561243     -4.199582      0.663207
  C      -3.354741     -5.629537      1.125384
  N      -4.215839     -5.922363      2.279574
  C      -5.645562     -6.015753      1.948866
  C      -6.466411     -5.640906      3.167508
  N      -5.962487     -4.401270      3.744697
  Mo     -4.040946     -4.033967      3.613003
  N      -3.142298     -5.430899      4.729834
  C      -2.653139     -6.589022      4.008768
  C      -3.732402     -7.077056      3.058752
  H      -2.379001     -7.403240      4.701719
  H      -1.733917     -6.355570      3.439929
  H      -4.579282     -7.462694      3.642785
  H      -3.375802     -7.883010      2.389466
  H      -7.516592     -5.549953      2.849060
  H      -6.435662     -6.458798      3.916594
  H      -5.853876     -5.297161      1.146347
  H      -5.910862     -7.024124      1.579784
  H      -2.707227     -3.931623      0.014838
  H      -4.467411     -4.120465      0.024521
  H      -2.314462     -5.743302      1.463328
  H      -3.528381     -6.347032      0.299919
  C      -4.441217     -0.917217      1.706318
  C      -3.302766     -1.909524      1.479765
  C      -2.042241     -1.439228      2.253060
  C      -0.930505     -2.442900      2.198185
  C      -0.894720     -3.493898      3.124593
  C       0.110778     -4.462023      3.077400
  C       1.078723     -4.413246      2.067521
  S       2.323497     -5.677058      1.998391
  C       3.783891     -4.832903      2.547817
  C       4.991843     -5.542235      2.438125
  C       6.179456     -4.971735      2.892954
  C       6.184502     -3.687399      3.447291
  C       4.983150     -2.982201      3.544813
  C       3.784231     -3.547012      3.105078
  C       1.038131     -3.383782      1.113491
  C       0.049646     -2.404594      1.193695
  C      -7.977649     -4.352170      5.224964
  C      -6.940215     -3.552250      4.430995
  C      -7.594006     -2.503369      3.480706
  C      -8.289374     -3.086515      2.284769
  C      -7.579951     -3.306513      1.093576
  C      -8.175773     -3.937575      0.003776
  C      -9.505123     -4.376540      0.085416
  S     -10.245468     -5.227052     -1.290192
  C      -9.466392     -6.825651     -1.223605
  C      -9.649437     -7.669197     -2.332877
  C      -9.099370     -8.950609     -2.336215
  C      -8.350124     -9.404485     -1.246489
  C      -8.164976     -8.562488     -0.147439
  C      -8.721381     -7.281983     -0.126250
  C     -10.239732     -4.128287      1.251762
  C      -9.636013     -3.482543      2.332774
  C      -4.550209     -5.317222      6.787947
  C      -3.149492     -5.506670      6.196415
  C      -2.170126     -4.508406      6.832627
  C      -0.701258     -4.767797      6.602922
  C      -0.163493     -6.066880      6.598264
  C       1.201298     -6.290640      6.432213
  C       2.082040     -5.207546      6.299982
  S       3.825298     -5.463725      6.066485
  C       4.290046     -6.365159      7.527592
  C       3.579278     -6.301923      8.736228
  C       4.040441     -6.999883      9.853042
  C       5.216151     -7.753591      9.787955
  C       5.929141     -7.807463      8.587039
  C       5.468896     -7.125620      7.459908
  C       1.563815     -3.906355      6.302200
  C       0.188950     -3.698939      6.437580
  H      -4.729181     -0.913611      2.767364
  H      -4.122369      0.099539      1.429386
  H      -5.321978     -1.175072      1.100989
  H      -3.047947     -1.890795      0.404878
  H      -2.347508     -1.282734      3.299325
  H      -1.716397     -0.474857      1.834159
  H      -1.654037     -3.540013      3.917020
  H       0.166170     -5.235640      3.843348
  H       4.997021     -6.543919      2.002320
  H       7.110432     -5.536078      2.805847
  H       7.115905     -3.241228      3.799177
  H       4.971553     -1.981207      3.981310
  H       2.850499     -2.991763      3.203843
  H       1.793426     -3.347404      0.326574
  H       0.034087     -1.591719      0.462409
  H      -8.587084     -3.668304      5.833671
  H      -7.477657     -5.059307      5.901197
  H      -8.659820     -4.918941      4.576460
  H      -6.371929     -2.952045      5.156181
  H      -6.791395     -1.831670      3.145965
  H      -8.300509     -1.904456      4.078582
  H      -6.535067     -2.996576      1.032297
  H      -7.605031     -4.110274     -0.910534
  H     -10.220421     -7.313941     -3.193696
  H      -9.249012     -9.595195     -3.204854
  H      -7.912432    -10.403961     -1.256063
  H      -7.584792     -8.905040      0.712589
  H      -8.575591     -6.637208      0.739444
  H     -11.278548     -4.456976      1.314566
  H     -10.219307     -3.295633      3.237416
  H      -5.269127     -5.987781      6.295972
  H      -4.893091     -4.283615      6.635072
  H      -4.549311     -5.527208      7.868268
  H      -2.826957     -6.530145      6.460110
  H      -2.360476     -4.489298      7.921081
  H      -2.431971     -3.506393      6.452526
  H      -0.819952     -6.930684      6.723089
  H       1.592044     -7.309477      6.416019
  H       2.667351     -5.707562      8.800082
  H       3.475819     -6.945792     10.786389
  H       5.572195     -8.295988     10.665448
  H       6.846583     -8.395985      8.520086
  H       6.019219     -7.186082      6.518158
  H       2.241698     -3.057308      6.199857
  H      -0.203780     -2.679145      6.420977
  N      -3.873933     -2.594913      4.692474
  H      -4.493698     -2.016577      5.280246
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.872567065356
  N      -3.650442     -3.348226      1.825247
  C      -3.560904     -4.262216      0.697711
  C      -3.369439     -5.691128      1.174583
  N      -4.239199     -5.965693      2.328731
  C      -5.670107     -6.050323      1.994014
  C      -6.494596     -5.652381      3.205492
  N      -5.980342     -4.409568      3.772283
  Mo     -4.052167     -4.068176      3.643205
  N      -3.169706     -5.459652      4.781614
  C      -2.686488     -6.628866      4.072937
  C      -3.767996     -7.116595      3.121907
  H      -2.425621     -7.439452      4.775071
  H      -1.762374     -6.409564      3.505881
  H      -4.618861     -7.489685      3.707935
  H      -3.417175     -7.931341      2.459939
  H      -7.542502     -5.549700      2.881130
  H      -6.479578     -6.463083      3.962980
  H      -5.870496     -5.339623      1.182886
  H      -5.939572     -7.061334      1.635176
  H      -2.701236     -4.005848      0.052032
  H      -4.462003     -4.184069      0.051656
  H      -2.332081     -5.814349      1.517180
  H      -3.549110     -6.413446      0.354417
  C      -4.428113     -0.961820      1.712409
  C      -3.293723     -1.961191      1.495528
  C      -2.034651     -1.490933      2.267255
  C      -0.930252     -2.498578      2.212647
  C      -0.899185     -3.544847      3.143328
  C       0.100446     -4.517147      3.098153
  C       1.068534     -4.477564      2.087810
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  C       3.782393     -4.895933      2.536579
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  C       6.193656     -3.732083      3.378182
  C       4.989501     -3.039023      3.509492
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  C       1.033337     -3.451732      1.132270
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  C      -8.014725     -4.318259      5.231254
  C      -6.956418     -3.542576      4.440760
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  C      -7.570787     -3.293269      1.086300
  C      -8.166071     -3.913701     -0.008774
  C      -9.495097     -4.350531      0.069074
  S     -10.247580     -5.181700     -1.312086
  C      -9.444143     -6.768905     -1.289296
  C      -9.648351     -7.598796     -2.403678
  C      -9.075516     -8.868613     -2.444235
  C      -8.284835     -9.325261     -1.385674
  C      -8.077906     -8.495236     -0.282013
  C      -8.654416     -7.225571     -0.225356
  C     -10.229941     -4.112206      1.236547
  C      -9.628895     -3.471543      2.321166
  C      -4.577829     -5.329827      6.837944
  C      -3.175447     -5.517535      6.249579
  C      -2.205853     -4.506381      6.882189
  C      -0.734214     -4.738571      6.648837
  C      -0.162532     -6.022691      6.660177
  C       1.206983     -6.210827      6.490751
  C       2.056892     -5.105048      6.342979
  S       3.805596     -5.314005      6.102413
  C       4.304300     -6.257916      7.522535
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  C       1.503449     -3.820826      6.325434
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  H      -4.719952     -0.956328      2.772146
  H      -4.103682      0.053434      1.437788
  H      -5.307537     -1.214326      1.104508
  H      -3.033985     -1.952344      0.421505
  H      -2.337133     -1.328290      3.312863
  H      -1.706757     -0.530029      1.842090
  H      -1.658324     -3.583842      3.938190
  H       0.151958     -5.288488      3.866115
  H       4.996053     -6.593451      1.955422
  H       7.119588     -5.570186      2.710332
  H       7.129320     -3.279048      3.707959
  H       4.979088     -2.040659      3.950926
  H       2.848814     -3.070357      3.226679
  H       1.789201     -3.422058      0.346028
  H       0.037570     -1.658139      0.474191
  H      -8.614992     -3.619763      5.831690
  H      -7.533346     -5.030527      5.914809
  H      -8.703946     -4.874991      4.581799
  H      -6.388712     -2.941695      5.165835
  H      -6.777722     -1.834524      3.142364
  H      -8.295472     -1.884969      4.062361
  H      -6.527224     -2.979627      1.029186
  H      -7.598645     -4.078558     -0.926507
  H     -10.253357     -7.242620     -3.240072
  H      -9.243128     -9.503093     -3.316379
  H      -7.832526    -10.316986     -1.423202
  H      -7.463578     -8.838457      0.553245
  H      -8.489321     -6.589230      0.643424
  H     -11.269258     -4.438590      1.293870
  H     -10.212954     -3.288507      3.225728
  H      -5.289302     -6.021309      6.365254
  H      -4.932866     -4.304672      6.661689
  H      -4.571800     -5.514784      7.922651
  H      -2.848557     -6.536398      6.524595
  H      -2.389862     -4.496537      7.971783
  H      -2.483938     -3.507355      6.507766
  H      -0.795924     -6.900945      6.798147
  H       1.626395     -7.218010      6.485806
  H       2.695681     -5.676906      8.848012
  H       3.562946     -6.974615     10.769265
  H       5.677226     -8.283384     10.557740
  H       6.911458     -8.279265      8.387185
  H       6.025345     -7.009350      6.449352
  H       2.156950     -2.956195      6.197751
  H      -0.295020     -2.641527      6.427370
  N      -3.875540     -2.618703      4.706068
  H      -4.491234     -2.032312      5.288998
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.872698644856
  N      -3.633744     -3.324123      1.828124
  C      -3.540332     -4.227913      0.692866
  C      -3.348387     -5.662162      1.156786
  N      -4.224147     -5.953382      2.303119
  C      -5.654086     -6.034755      1.964081
  C      -6.486166     -5.647492      3.176629
  N      -5.974869     -4.407870      3.759741
  Mo     -4.045091     -4.061873      3.638487
  N      -3.159033     -5.460574      4.766190
  C      -2.671787     -6.624368      4.049205
  C      -3.751215     -7.108384      3.089532
  H      -2.411331     -7.439779      4.745478
  H      -1.747533     -6.398978      3.484814
  H      -4.600561     -7.488850      3.672446
  H      -3.397638     -7.917954      2.422462
  H      -7.533678     -5.541407      2.847506
  H      -6.475156     -6.467692      3.923676
  H      -5.853221     -5.317342      1.158951
  H      -5.921124     -7.042693      1.594614
  H      -2.680362     -3.963443      0.050735
  H      -4.439799     -4.146871      0.044814
  H      -2.313031     -5.786837      1.503158
  H      -3.520594     -6.374567      0.326285
  C      -4.413916     -0.936957      1.742336
  C      -3.279583     -1.932563      1.512122
  C      -2.016791     -1.470795      2.283589
  C      -0.919079     -2.483822      2.215093
  C      -0.888932     -3.534471      3.141742
  C       0.106725     -4.509431      3.088075
  C       1.066589     -4.473490      2.070059
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  C       3.785113     -4.918204      2.503354
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  C       6.186849     -5.063446      2.795078
  C       6.209130     -3.774436      3.336390
  C       5.014096     -3.065137      3.456634
  C       3.803484     -3.629487      3.050663
  C       1.026892     -3.448162      1.115917
  C       0.051224     -2.456707      1.202835
  C      -8.008809     -4.330879      5.232273
  C      -6.955026     -3.551093      4.439641
  C      -7.601491     -2.506223      3.480953
  C      -8.292888     -3.102239      2.292457
  C      -7.582066     -3.310668      1.099241
  C      -8.177950     -3.923913      0.003005
  C      -9.502939     -4.370026      0.085835
  S     -10.268476     -5.185246     -1.295883
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  C      -8.228249     -8.565434     -0.222892
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  C      -4.585307     -5.354207      6.807645
  C      -3.175935     -5.530447      6.233743
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  C      -0.742234     -4.745357      6.654029
  C      -0.163098     -6.025869      6.679747
  C       1.208787     -6.206786      6.525377
  C       2.052835     -5.096942      6.371963
  S       3.804269     -5.297885      6.142736
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  C       3.631564     -6.209276      8.795745
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  C       5.982135     -7.695547      8.529090
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  H      -4.696818     -0.939600      2.804478
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  H      -3.022671     -1.911503      0.437189
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  H      -1.687734     -0.508197      1.863282
  H      -1.645861     -3.574533      3.938149
  H       0.152987     -5.288946      3.847875
  H       4.978618     -6.637297      1.946646
  H       7.113220     -5.631414      2.692971
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  H       5.014937     -2.061116      3.884696
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  H       1.774726     -3.424203      0.321934
  H       0.036936     -1.647331      0.468650
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  H      -7.616449     -4.073910     -0.920667
  H     -10.094730     -7.145630     -3.313700
  H      -9.095033     -9.408243     -3.403998
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  H      -8.718744     -6.703371      0.755019
  H     -11.271014     -4.479898      1.316151
  H     -10.216512     -3.326690      3.248608
  H      -5.288604     -6.042886      6.319562
  H      -4.942839     -4.328339      6.641155
  H      -4.589030     -5.553635      7.889615
  H      -2.846540     -6.548431      6.507843
  H      -2.406987     -4.501926      7.965265
  H      -2.492903     -3.518322      6.496799
  H      -0.792617     -6.905734      6.821075
  H       1.635600     -7.210647      6.539307
  H       2.718082     -5.624243      8.905028
  H       3.595160     -6.914455     10.826497
  H       5.692326     -8.247368     10.601141
  H       6.899619     -8.275483      8.415436
  H       6.004386     -7.011703      6.479193
  H       2.142864     -2.949740      6.212602
  H      -0.311710     -2.647021      6.424040
  N      -3.866910     -2.619310      4.713463
  H      -4.505939     -2.052117      5.291788
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.873092429040
  N      -3.639335     -3.341254      1.839006
  C      -3.537665     -4.253693      0.711186
  C      -3.338437     -5.682327      1.185962
  N      -4.215469     -5.971614      2.330060
  C      -5.643293     -6.060943      1.989542
  C      -6.478946     -5.666005      3.195986
  N      -5.975604     -4.420632      3.770418
  Mo     -4.047633     -4.063687      3.655564
  N      -3.152328     -5.447226      4.789331
  C      -2.662848     -6.617856      4.083780
  C      -3.738555     -7.115482      3.128603
  H      -2.399635     -7.424558      4.789074
  H      -1.738520     -6.394828      3.518589
  H      -4.587871     -7.494864      3.712546
  H      -3.378127     -7.930785      2.472101
  H      -7.524380     -5.567114      2.861945
  H      -6.467468     -6.479480      3.949985
  H      -5.842848     -5.353198      1.175775
  H      -5.908183     -7.073160      1.630282
  H      -2.676699     -3.990089      0.070026
  H      -4.435879     -4.180575      0.060513
  H      -2.303399     -5.797102      1.536942
  H      -3.501811     -6.401369      0.359381
  C      -4.426031     -0.956118      1.730779
  C      -3.291404     -1.952508      1.506054
  C      -2.023864     -1.479701      2.264850
  C      -0.921744     -2.490526      2.204898
  C      -0.885201     -3.529934      3.145038
  C       0.110826     -4.505267      3.100660
  C       1.066484     -4.479745      2.077885
  S       2.300883     -5.758196      2.003916
  C       3.782960     -4.927020      2.521321
  C       4.979374     -5.656616      2.420009
  C       6.179934     -5.091127      2.842746
  C       6.210064     -3.791586      3.358512
  C       5.021209     -3.067216      3.450187
  C       3.809073     -3.626951      3.041618
  C       1.022522     -3.465176      1.111606
  C       0.045457     -2.474114      1.189390
  C      -8.010059     -4.361267      5.239330
  C      -6.959175     -3.571229      4.453129
  C      -7.606669     -2.519386      3.500770
  C      -8.299559     -3.098591      2.302922
  C      -7.587531     -3.304476      1.109364
  C      -8.182598     -3.915485      0.010280
  C      -9.510957     -4.355635      0.087109
  S     -10.271308     -5.168371     -1.299856
  C      -9.469768     -6.756176     -1.305289
  C      -9.594194     -7.523712     -2.474276
  C      -9.026414     -8.794993     -2.539617
  C      -8.320936     -9.314348     -1.450186
  C      -8.196306     -8.546863     -0.289779
  C      -8.768953     -7.276944     -0.208876
  C     -10.245564     -4.127328      1.256326
  C      -9.644873     -3.492534      2.344850
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  C      -2.211584     -4.484491      6.893036
  C      -0.738832     -4.714377      6.659214
  C      -0.164097     -5.996989      6.684077
  C       1.204966     -6.184067      6.516533
  C       2.052650     -5.078062      6.354117
  S       3.800597     -5.287716      6.109680
  C       4.301774     -6.229031      7.529367
  C       3.626502     -6.206219      8.758358
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  C       5.301349     -7.678736      9.715748
  C       5.978749     -7.691381      8.493754
  C       5.481000     -6.979742      7.402337
  C       1.497629     -3.795058      6.324023
  C       0.118769     -3.624582      6.460022
  H      -4.702090     -0.943803      2.794809
  H      -4.108246      0.057805      1.444313
  H      -5.313099     -1.215518      1.137251
  H      -3.043149     -1.943553      0.428960
  H      -2.316704     -1.312474      3.312394
  H      -1.699274     -0.520369      1.833619
  H      -1.641200     -3.558794      3.940589
  H       0.164000     -5.274020      3.871492
  H       4.964130     -6.669927      2.013326
  H       7.101291     -5.671013      2.762507
  H       7.151523     -3.350250      3.687644
  H       5.028129     -2.054645      3.858034
  H       2.885600     -3.056037      3.133223
  H       1.766898     -3.449758      0.313948
  H       0.027584     -1.673857      0.445097
  H      -8.607942     -3.671240      5.851606
  H      -7.523082     -5.080498      5.911968
  H      -8.702305     -4.909935      4.586692
  H      -6.395205     -2.974474      5.184865
  H      -6.800510     -1.849699      3.170384
  H      -8.313966     -1.920595      4.097023
  H      -6.544334     -2.989589      1.054703
  H      -7.616653     -4.069289     -0.910089
  H     -10.130839     -7.117494     -3.334115
  H      -9.129976     -9.380046     -3.455153
  H      -7.872554    -10.306941     -1.506139
  H      -7.651708     -8.941358      0.570623
  H      -8.672012     -6.690952      0.705676
  H     -11.283848     -4.457328      1.312840
  H     -10.228206     -3.317187      3.251373
  H      -5.282725     -6.020456      6.345756
  H      -4.938107     -4.304553      6.662445
  H      -4.583395     -5.525853      7.914872
  H      -2.835837     -6.520006      6.538465
  H      -2.397114     -4.473222      7.982360
  H      -2.493308     -3.488112      6.514806
  H      -0.796298     -6.874276      6.832402
  H       1.626697     -7.190058      6.525070
  H       2.713143     -5.620623      8.866511
  H       3.587694     -6.913373     10.788923
  H       5.685827     -8.245171     10.564907
  H       6.896582     -8.271369      8.381087
  H       6.002157     -7.007911      6.443384
  H       2.149872     -2.930199      6.191313
  H      -0.302492     -2.617764      6.418867
  N      -3.886371     -2.606790      4.715345
  H      -4.544696     -2.048263      5.282043
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.873485116902
  N      -3.655877     -3.363413      1.858146
  C      -3.556992     -4.286841      0.738505
  C      -3.357269     -5.711041      1.223208
  N      -4.233798     -5.994131      2.368049
  C      -5.661174     -6.086097      2.030860
  C      -6.495893     -5.675444      3.231659
  N      -5.991086     -4.425086      3.792519
  Mo     -4.062469     -4.069100      3.681194
  N      -3.161650     -5.441770      4.818746
  C      -2.678440     -6.622807      4.125021
  C      -3.756469     -7.127902      3.178540
  H      -2.417972     -7.421825      4.840026
  H      -1.753756     -6.408879      3.557303
  H      -4.605565     -7.500044      3.767852
  H      -3.397047     -7.952039      2.532319
  H      -7.539554     -5.576321      2.892935
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  H      -5.860914     -5.390479      1.206482
  H      -5.928129     -7.102952      1.686355
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  H      -4.456732     -4.217558      0.089392
  H      -2.322056     -5.824095      1.574550
  H      -3.520441     -6.434524      0.400221
  C      -4.442215     -0.978536      1.735156
  C      -3.311575     -1.978814      1.507563
  C      -2.034707     -1.498117      2.246421
  C      -0.929172     -2.506225      2.185336
  C      -0.883199     -3.538214      3.134628
  C       0.110777     -4.515275      3.090845
  C       1.058149     -4.496293      2.059135
  S       2.292830     -5.773523      1.984301
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  C       5.012957     -3.077709      3.423643
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  C      -7.588736     -3.326411      1.125625
  C      -8.184401     -3.944096      0.030492
  C      -9.521506     -4.359705      0.102104
  S     -10.287298     -5.179931     -1.277850
  C      -9.427599     -6.736769     -1.325079
  C      -9.520047     -7.479575     -2.512827
  C      -8.909232     -8.729862     -2.605094
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  C      -8.097959     -8.506582     -0.345046
  C      -8.715776     -7.260152     -0.236492
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  C      -4.577797     -5.303065      6.871599
  C      -3.171473     -5.483302      6.288035
  C      -2.208301     -4.457862      6.906665
  C      -0.738309     -4.691670      6.658792
  C      -0.168046     -5.976276      6.688064
  C       1.198297     -6.169750      6.509598
  C       2.049382     -5.067882      6.334713
  S       3.794038     -5.287791      6.078154
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  H      -4.707199     -0.955725      2.802063
  H      -4.125322      0.031973      1.435195
  H      -5.335790     -1.242632      1.153624
  H      -3.077581     -1.981164      0.427307
  H      -2.316808     -1.320992      3.295631
  H      -1.717788     -0.541897      1.802666
  H      -1.637410     -3.555988      3.930475
  H       0.174130     -5.276653      3.869048
  H       4.947671     -6.699896      2.034828
  H       7.084107     -5.703076      2.791051
  H       7.139444     -3.370213      3.686054
  H       5.021268     -2.060018      3.819021
  H       2.879976     -3.058258      3.086751
  H       1.745233     -3.479487      0.282119
  H       0.005670     -1.703446      0.411033
  H      -8.621345     -3.660066      5.866508
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  H      -6.409346     -2.974031      5.201242
  H      -6.797689     -1.856231      3.178049
  H      -8.313842     -1.908638      4.101308
  H      -6.539014     -3.032191      1.077246
  H      -7.613552     -4.122182     -0.882609
  H     -10.064627     -7.070142     -3.366196
  H      -8.987663     -9.295910     -3.535244
  H      -7.706962    -10.224483     -1.602101
  H      -7.543956     -8.903478      0.508374
  H      -8.645073     -6.693871      0.692593
  H     -11.305687     -4.416492      1.314984
  H     -10.245638     -3.269688      3.248066
  H      -5.283862     -5.999783      6.398436
  H      -4.938231     -4.279747      6.694129
  H      -4.572446     -5.487895      7.956629
  H      -2.834991     -6.494938      6.577164
  H      -2.383851     -4.445123      7.997648
  H      -2.493262     -3.462430      6.527845
  H      -0.803577     -6.849849      6.846378
  H       1.615699     -7.177416      6.517736
  H       2.706676     -5.622482      8.833047
  H       3.585428     -6.910813     10.758372
  H       5.687373     -8.236454     10.535707
  H       6.897980     -8.263550      8.351561
  H       5.998150     -7.006964      6.410724
  H       2.153794     -2.920901      6.157254
  H      -0.296302     -2.597710      6.399723
  N      -3.904545     -2.597610      4.722379
  H      -4.563232     -2.041971      5.291795
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.874093947914
  N      -3.677900     -3.390002      1.902330
  C      -3.586688     -4.330596      0.795898
  C      -3.392702     -5.749447      1.296079
  N      -4.271522     -6.020757      2.441311
  C      -5.698276     -6.114728      2.106494
  C      -6.533547     -5.678788      3.297995
  N      -6.024472     -4.422648      3.839279
  Mo     -4.093875     -4.068402      3.733885
  N      -3.186913     -5.428789      4.878829
  C      -2.712744     -6.625899      4.204707
  C      -3.795761     -7.140735      3.269584
  H      -2.458558     -7.413625      4.934210
  H      -1.787199     -6.427897      3.633149
  H      -4.644139     -7.499485      3.868688
  H      -3.442079     -7.978830      2.638223
  H      -7.574387     -5.576652      2.953434
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  H      -2.728332     -4.087321      0.143307
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  H      -2.358536     -5.865063      1.649555
  H      -3.556587     -6.477790      0.477167
  C      -4.460765     -1.005049      1.756894
  C      -3.337793     -2.012297      1.524365
  C      -2.044906     -1.521693      2.230914
  C      -0.937863     -2.529554      2.163927
  C      -0.879908     -3.551608      3.125143
  C       0.105786     -4.536152      3.076329
  C       1.036431     -4.531065      2.028430
  S       2.263763     -5.814475      1.939694
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  C       6.145704     -5.195900      2.792146
  C       6.197589     -3.884041      3.276531
  C       5.021574     -3.136170      3.344501
  C       3.801064     -3.683493      2.941219
  C       0.975915     -3.532953      1.045870
  C       0.004086     -2.535045      1.126019
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  C      -7.641827     -2.517114      3.531660
  C      -8.329925     -3.100958      2.330856
  C      -7.600204     -3.351129      1.153790
  C      -8.186410     -3.978416      0.058398
  C      -9.527331     -4.386887      0.120911
  S     -10.295243     -5.218206     -1.252661
  C      -9.345829     -6.716339     -1.391277
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  C      -3.185020     -5.444178      6.348969
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  C       1.185012     -6.144890      6.530645
  C       2.038102     -5.048670      6.329155
  S       3.778426     -5.276053      6.055110
  C       4.295546     -6.206892      7.474325
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  H      -4.707101     -0.966479      2.828005
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  H      -1.739301     -0.572121      1.765572
  H      -1.629463     -3.552417      3.923113
  H       0.177665     -5.291875      3.859659
  H       4.902656     -6.775345      2.001673
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  H       2.887403     -3.093332      3.015006
  H       1.701041     -3.537538      0.230192
  H      -0.028389     -1.750809      0.364928
  H      -8.646371     -3.633021      5.907900
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  H      -8.350422     -1.906612      4.115164
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  H      -7.608018     -4.170913     -0.847135
  H      -9.991239     -6.989286     -3.439146
  H      -8.801552     -9.146096     -3.722621
  H      -7.441300    -10.087561     -1.850796
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  H      -8.541984     -6.724168      0.616390
  H     -11.324050     -4.423428      1.315674
  H     -10.280018     -3.255813      3.247480
  H      -5.298922     -5.951356      6.485978
  H      -4.945244     -4.227259      6.751846
  H      -4.571199     -5.417218      8.029113
  H      -2.849742     -6.451537      6.654194
  H      -2.373028     -4.387755      8.034607
  H      -2.495297     -3.421664      6.552738
  H      -0.816867     -6.811361      6.899311
  H       1.599390     -7.153867      6.549893
  H       2.724971     -5.585698      8.826811
  H       3.629926     -6.859562     10.752109
  H       5.726649     -8.188952     10.511265
  H       6.905634     -8.239617      8.309691
  H       5.978979     -6.999006      6.369720
  H       2.148831     -2.903592      6.124181
  H      -0.298092     -2.568296      6.385805
  N      -3.925872     -2.579189      4.750619
  H      -4.577990     -2.029357      5.333572
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.874854689946
  N      -3.705038     -3.402663      1.932732
  C      -3.624838     -4.363344      0.841875
  C      -3.444302     -5.776914      1.360900
  N      -4.326988     -6.026967      2.508646
  C      -5.753828     -6.121787      2.173168
  C      -6.590216     -5.657519      3.353572
  N      -6.072066     -4.394747      3.873756
  Mo     -4.138580     -4.047364      3.773118
  N      -3.229507     -5.399381      4.929866
  C      -2.766347     -6.613606      4.277606
  C      -3.856924     -7.135672      3.354788
  H      -2.520683     -7.389759      5.022133
  H      -1.839408     -6.435561      3.701605
  H      -4.705479     -7.476623      3.964551
  H      -3.513940     -7.988232      2.737053
  H      -7.629415     -5.552720      3.002625
  H      -6.602866     -6.435854      4.142842
  H      -5.946489     -5.464335      1.315892
  H      -6.025478     -7.151954      1.873926
  H      -2.766224     -4.138788      0.183018
  H      -4.526471     -4.302779      0.193780
  H      -2.411921     -5.900985      1.716958
  H      -3.614389     -6.511658      0.548720
  C      -4.482395     -1.018768      1.756785
  C      -3.366105     -2.033543      1.525114
  C      -2.060407     -1.532603      2.201710
  C      -0.950028     -2.537067      2.125753
  C      -0.878503     -3.552935      3.092696
  C       0.099044     -4.544056      3.033098
  C       1.015605     -4.543351      1.972953
  S       2.242352     -5.825263      1.867987
  C       3.727392     -5.013576      2.407147
  C       4.908385     -5.771061      2.344445
  C       6.112894     -5.221263      2.777304
  C       6.161097     -3.912038      3.269072
  C       4.985827     -3.161915      3.325969
  C       3.770217     -3.704251      2.902399
  C       0.948791     -3.545808      0.989959
  C      -0.021152     -2.546207      1.076883
  C      -8.107101     -4.267964      5.329990
  C      -7.048440     -3.512453      4.522115
  C      -7.682541     -2.488732      3.528293
  C      -8.358749     -3.100101      2.335650
  C      -7.617587     -3.368650      1.169594
  C      -8.185025     -4.032385      0.087431
  C      -9.519271     -4.462725      0.154791
  S     -10.276429     -5.343757     -1.191614
  C      -9.210366     -6.753856     -1.380744
  C      -9.172514     -7.367981     -2.642583
  C      -8.404880     -8.517646     -2.837359
  C      -7.655419     -9.055079     -1.787740
  C      -7.693710     -8.439313     -0.532921
  C      -8.472627     -7.301571     -0.321584
  C     -10.284058     -4.167913      1.289868
  C      -9.707751     -3.479524      2.360619
  C      -4.593473     -5.155787      7.011732
  C      -3.204827     -5.382657      6.400440
  C      -2.205790     -4.357652      6.959070
  C      -0.746827     -4.628639      6.671979
  C      -0.201396     -5.923467      6.713466
  C       1.154933     -6.149355      6.504410
  C       2.024049     -5.069178      6.288600
  S       3.756286     -5.322479      5.993411
  C       4.277128     -6.256948      7.407416
  C       3.622652     -6.229699      8.647998
  C       4.142897     -6.949905      9.723595
  C       5.322039     -7.688211      9.584844
  C       5.977922     -7.708224      8.351166
  C       5.456897     -7.007598      7.262705
  C       1.499940     -3.771393      6.242436
  C       0.128010     -3.565248      6.413670
  H      -4.716718     -0.965506      2.829971
  H      -4.166644     -0.019224      1.420087
  H      -5.394399     -1.292033      1.208822
  H      -3.168798     -2.072842      0.438384
  H      -2.302408     -1.321791      3.255186
  H      -1.768181     -0.588653      1.716694
  H      -1.622439     -3.541701      3.893926
  H       0.180754     -5.296528      3.818491
  H       4.875786     -6.794756      1.963953
  H       7.024171     -5.820993      2.727517
  H       7.107088     -3.485387      3.605831
  H       5.002589     -2.142292      3.716505
  H       2.855869     -3.113760      2.970163
  H       1.665542     -3.554568      0.167060
  H      -0.060843     -1.765300      0.312679
  H      -8.680075     -3.548898      5.934222
  H      -7.635049     -4.987321      6.013606
  H      -8.819775     -4.809350      4.692195
  H      -6.480324     -2.895700      5.233480
  H      -6.871069     -1.830133      3.189471
  H      -8.398528     -1.872355      4.096561
  H      -6.568417     -3.068264      1.136839
  H      -7.598431     -4.241586     -0.808932
  H      -9.736903     -6.938090     -3.472530
  H      -8.382199     -8.984943     -3.823907
  H      -7.045623     -9.945946     -1.945848
  H      -7.119011     -8.854963      0.297708
  H      -8.508951     -6.837360      0.664086
  H     -11.322689     -4.499439      1.338419
  H     -10.311778     -3.259266      3.244001
  H      -5.322322     -5.859938      6.586339
  H      -4.943894     -4.134250      6.806155
  H      -4.560498     -5.298560      8.103088
  H      -2.879757     -6.388258      6.722413
  H      -2.345192     -4.313725      8.054065
  H      -2.478841     -3.367089      6.559258
  H      -0.853630     -6.778341      6.905075
  H       1.552097     -7.165472      6.519656
  H       2.709720     -5.645378      8.766971
  H       3.624829     -6.925368     10.684697
  H       5.723811     -8.246832     10.431802
  H       6.895467     -8.286958      8.225981
  H       5.957659     -7.042318      6.293152
  H       2.169084     -2.926499      6.072213
  H      -0.269478     -2.548708      6.362657
  N      -3.946947     -2.545687      4.767371
  H      -4.572107     -1.997431      5.379921
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.875777529631
  N      -3.716513     -3.424254      1.979160
  C      -3.642962     -4.403552      0.903596
  C      -3.484928     -5.812992      1.442988
  N      -4.378782     -6.034694      2.589913
  C      -5.804236     -6.126594      2.239291
  C      -6.652616     -5.633289      3.400418
  N      -6.125576     -4.367435      3.907653
  Mo     -4.187730     -4.031036      3.824867
  N      -3.284851     -5.379777      5.002117
  C      -2.827607     -6.608564      4.373238
  C      -3.921240     -7.136266      3.454311
  H      -2.590831     -7.374446      5.130876
  H      -1.897901     -6.449138      3.796251
  H      -4.773545     -7.459690      4.068588
  H      -3.586888     -8.000519      2.848634
  H      -7.687681     -5.524606      3.037340
  H      -6.680044     -6.399249      4.201486
  H      -5.980646     -5.485058      1.366684
  H      -6.077614     -7.160835      1.957747
  H      -2.778279     -4.199340      0.246242
  H      -4.539762     -4.343708      0.248728
  H      -2.456992     -5.947682      1.807875
  H      -3.659101     -6.555239      0.638708
  C      -4.483148     -1.039761      1.768357
  C      -3.372960     -2.062843      1.543847
  C      -2.060006     -1.553314      2.199948
  C      -0.949969     -2.556183      2.115167
  C      -0.869842     -3.565542      3.085445
  C       0.101413     -4.562458      3.016428
  C       1.006181     -4.568621      1.947290
  S       2.228011     -5.854283      1.831998
  C       3.722059     -5.047190      2.354397
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  C       6.167336     -3.947763      3.183817
  C       4.993765     -3.195315      3.254392
  C       3.772685     -3.736818      2.847209
  C       0.932821     -3.573693      0.960964
  C      -0.033353     -2.570874      1.055101
  C      -8.159321     -4.202136      5.361865
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  C      -7.647315     -3.387450      1.173219
  C      -8.196295     -4.079800      0.099245
  C      -9.521021     -4.539190      0.170364
  S     -10.264626     -5.457871     -1.157202
  C      -9.109324     -6.780095     -1.424760
  C      -9.040723     -7.327806     -2.715475
  C      -8.202033     -8.415147     -2.968546
  C      -7.412570     -8.952304     -1.948956
  C      -7.480273     -8.401509     -0.665494
  C      -8.330050     -7.328892     -0.396480
  C     -10.295493     -4.239062      1.298265
  C      -9.739188     -3.516296      2.356539
  C      -4.614986     -5.067061      7.094632
  C      -3.239453     -5.331961      6.472018
  C      -2.215686     -4.312804      6.998168
  C      -0.762996     -4.608093      6.698036
  C      -0.230484     -5.907819      6.750144
  C       1.121467     -6.151862      6.527431
  C       1.998572     -5.084968      6.284281
  S       3.724016     -5.348371      5.962882
  C       4.273575     -6.272044      7.372838
  C       3.654054     -6.230041      8.630533
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  C       5.987984     -7.730529      8.281861
  C       5.444278     -7.033239      7.203271
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  C       0.120900     -3.558120      6.416681
  H      -4.711476     -0.970899      2.841778
  H      -4.165693     -0.046286      1.416039
  H      -5.399452     -1.316288      1.229330
  H      -3.182113     -2.121308      0.456986
  H      -2.287706     -1.330565      3.254061
  H      -1.776637     -0.614145      1.700499
  H      -1.607775     -3.546751      3.892138
  H       0.183921     -5.315437      3.800641
  H       4.861188     -6.830742      1.899877
  H       7.021475     -5.857906      2.635634
  H       7.118728     -3.522499      3.506669
  H       5.016462     -2.174838      3.642186
  H       2.860234     -3.144982      2.924056
  H       1.641741     -3.587425      0.131627
  H      -0.078993     -1.793165      0.288057
  H      -8.731751     -3.468512      5.948961
  H      -7.690152     -4.905682      6.063631
  H      -8.873583     -4.759640      4.739934
  H      -6.530741     -2.832739      5.228491
  H      -6.933363     -1.806272      3.172430
  H      -8.466998     -1.853411      4.070850
  H      -6.604309     -3.066900      1.140759
  H      -7.601596     -4.291333     -0.791110
  H      -9.636921     -6.895701     -3.521450
  H      -8.156062     -8.832440     -3.976313
  H      -6.747048     -9.792570     -2.152825
  H      -6.874556     -8.818399      0.142167
  H      -8.393739     -6.916974      0.611049
  H     -11.326585     -4.593019      1.350053
  H     -10.352181     -3.291674      3.232602
  H      -5.360378     -5.770646      6.698562
  H      -4.953663     -4.045950      6.867713
  H      -4.569390     -5.179629      8.188915
  H      -2.927542     -6.335604      6.812826
  H      -2.338169     -4.239554      8.093415
  H      -2.476221     -3.327236      6.578493
  H      -0.888764     -6.752470      6.963708
  H       1.508356     -7.172020      6.553730
  H       2.749713     -5.637072      8.770030
  H       3.705966     -6.909895     10.672030
  H       5.786494     -8.250184     10.373391
  H       6.897412     -8.317218      8.136779
  H       5.918348     -7.077577      6.220424
  H       2.162638     -2.946136      6.038814
  H      -0.267695     -2.538528      6.356153
  N      -3.962908     -2.525295      4.806418
  H      -4.557475     -1.984257      5.454554
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.876524344245
  N      -3.719139     -3.453964      2.010392
  C      -3.652322     -4.447190      0.945763
  C      -3.513663     -5.852194      1.503977
  N      -4.415230     -6.044167      2.653236
  C      -5.840053     -6.136097      2.288795
  C      -6.699514     -5.617747      3.431803
  N      -6.166543     -4.346466      3.926056
  Mo     -4.225155     -4.022551      3.858853
  N      -3.327590     -5.368514      5.057549
  C      -2.873110     -6.607810      4.447766
  C      -3.968385     -7.141144      3.532098
  H      -2.641482     -7.365061      5.215443
  H      -1.940486     -6.462343      3.870324
  H      -4.824503     -7.450669      4.148139
  H      -3.639111     -8.013014      2.934923
  H      -7.730929     -5.510037      3.057719
  H      -6.737136     -6.370235      4.245626
  H      -6.002088     -5.506927      1.404595
  H      -6.114348     -7.173749      2.022122
  H      -2.781941     -4.259354      0.291198
  H      -4.545621     -4.385267      0.286696
  H      -2.488460     -5.992516      1.874559
  H      -3.694388     -6.604448      0.711104
  C      -4.487042     -1.072573      1.770250
  C      -3.376511     -2.097743      1.552893
  C      -2.060685     -1.580091      2.195046
  C      -0.949557     -2.579554      2.100650
  C      -0.853528     -3.581365      3.074941
  C       0.116842     -4.578940      2.994482
  C       1.006917     -4.589691      1.914103
  S       2.228258     -5.875341      1.789794
  C       3.720542     -5.069361      2.319103
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  C       6.107374     -5.278406      2.677938
  C       6.158405     -3.970122      3.169028
  C       4.983960     -3.218072      3.231266
  C       3.766627     -3.759742      2.814778
  C       0.919281     -3.598061      0.924710
  C      -0.047125     -2.597392      1.027545
  C      -8.194741     -4.142005      5.385652
  C      -7.140230     -3.427967      4.534202
  C      -7.783168     -2.454250      3.500216
  C      -8.435418     -3.125130      2.326989
  C      -7.685242     -3.410160      1.172379
  C      -8.226269     -4.126836      0.111136
  C      -9.541473     -4.609351      0.194116
  S     -10.277828     -5.555124     -1.116160
  C      -9.051440     -6.795054     -1.448573
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  C      -8.040455     -8.286805     -3.069417
  C      -7.230896     -8.835266     -2.072098
  C      -7.339165     -8.362167     -0.760913
  C      -8.251090     -7.356682     -0.442939
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  C      -9.770043     -3.553015      2.362931
  C      -4.617524     -4.992571      7.162522
  C      -3.256960     -5.291138      6.525195
  C      -2.211127     -4.275890      7.015728
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  C      -0.246517     -5.896370      6.765449
  C       1.101368     -6.157151      6.531413
  C       1.986458     -5.103069      6.267127
  S       3.705181     -5.382036      5.922471
  C       4.276193     -6.288058      7.336635
  C       3.675747     -6.231023      8.602510
  C       4.234020     -6.935459      9.670120
  C       5.398032     -7.688329      9.497459
  C       6.002005     -7.737306      8.237631
  C       5.444133     -7.051265      7.160119
  C       1.487295     -3.795213      6.203642
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  H      -4.710020     -0.989072      2.843446
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  H      -3.190094     -2.172242      0.466431
  H      -2.278179     -1.353806      3.250357
  H      -1.786063     -0.641931      1.688663
  H      -1.578366     -3.558693      3.893599
  H       0.205670     -5.331098      3.778647
  H       4.865515     -6.850067      1.867330
  H       7.018284     -5.877893      2.623960
  H       7.106839     -3.544900      3.500007
  H       5.004184     -2.198128      3.620187
  H       2.853543     -3.168496      2.884253
  H       1.618215     -3.613345      0.087141
  H      -0.104953     -1.823391      0.257762
  H      -8.771488     -3.396704      5.952923
  H      -7.721168     -4.822902      6.106694
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  H      -6.565647     -2.777537      5.210121
  H      -6.984164     -1.790661      3.140244
  H      -8.516354     -1.833292      4.040069
  H      -6.648357     -3.072091      1.128678
  H      -7.629060     -4.338174     -0.777341
  H      -9.552808     -6.819540     -3.553666
  H      -7.962178     -8.644217     -4.097742
  H      -6.517597     -9.624279     -2.314790
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  H      -8.347563     -7.004636      0.585283
  H     -11.341658     -4.673103      1.382625
  H     -10.385425     -3.322496      3.235581
  H      -5.377709     -5.697288      6.798017
  H      -4.949137     -3.974075      6.913350
  H      -4.556299     -5.073897      8.258465
  H      -2.955650     -6.292562      6.882010
  H      -2.317609     -4.171622      8.110333
  H      -2.465047     -3.297074      6.576653
  H      -0.909279     -6.732856      6.994665
  H       1.477218     -7.181128      6.564414
  H       2.773987     -5.635837      8.749167
  H       3.755201     -6.886892     10.650213
  H       5.830152     -8.234115     10.337497
  H       6.909007     -8.325821      8.086459
  H       5.904917     -7.105155      6.171316
  H       2.168664     -2.969484      5.993381
  H      -0.252815     -2.532692      6.335056
  N      -3.970382     -2.517519      4.834368
  H      -4.542261     -1.989312      5.512626
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.877064602348
  N      -3.704961     -3.472254      2.034246
  C      -3.644742     -4.465530      0.967810
  C      -3.523441     -5.870680      1.531033
  N      -4.429273     -6.043116      2.682752
  C      -5.854045     -6.134984      2.307153
  C      -6.720621     -5.605598      3.440457
  N      -6.186316     -4.330902      3.926592
  Mo     -4.242381     -4.020473      3.877771
  N      -3.350984     -5.372816      5.087845
  C      -2.896648     -6.613960      4.481835
  C      -3.991418     -7.144396      3.563602
  H      -2.669215     -7.371367      5.250732
  H      -1.960142     -6.473905      3.907221
  H      -4.851672     -7.448679      4.176227
  H      -3.663517     -8.015859      2.965427
  H      -7.749634     -5.499011      3.061824
  H      -6.762371     -6.348983      4.262748
  H      -6.006310     -5.507843      1.419682
  H      -6.128801     -7.173467      2.044372
  H      -2.768619     -4.285519      0.318903
  H      -4.535216     -4.391710      0.306838
  H      -2.499733     -6.016439      1.903587
  H      -3.713113     -6.627739      0.745704
  C      -4.478334     -1.091106      1.786461
  C      -3.365478     -2.115125      1.571100
  C      -2.050286     -1.596590      2.210992
  C      -0.936907     -2.591661      2.102811
  C      -0.822678     -3.592331      3.075206
  C       0.151226     -4.585274      2.979526
  C       1.028820     -4.592072      1.889524
  S       2.254546     -5.873573      1.756493
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  C       4.923666     -5.823346      2.240744
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  C       0.923215     -3.599665      0.902277
  C      -0.047422     -2.605478      1.017658
  C      -8.210333     -4.107936      5.387826
  C      -7.161603     -3.403399      4.521408
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  C      -8.460146     -3.130331      2.308050
  C      -7.712478     -3.419836      1.154451
  C      -8.253846     -4.144583      0.097804
  C      -9.567135     -4.629701      0.182596
  S     -10.305372     -5.574134     -1.127789
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  C      -8.940096     -7.229460     -2.813425
  C      -8.031951     -8.240004     -3.133965
  C      -7.238556     -8.819342     -2.141303
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  C      -3.255986     -5.283322      6.553182
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  C      -0.756262     -4.593041      6.709056
  C      -0.242078     -5.899325      6.766140
  C       1.105690     -6.164240      6.530099
  C       1.993367     -5.113269      6.263308
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  C       1.497616     -3.804729      6.201450
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  H      -4.698683     -1.001123      2.859383
  H      -4.170923     -0.103890      1.409676
  H      -5.397241     -1.384714      1.260792
  H      -3.180955     -2.194216      0.484710
  H      -2.263326     -1.381477      3.269432
  H      -1.781692     -0.652716      1.711863
  H      -1.530554     -3.575350      3.908067
  H       0.247686     -5.340276      3.760046
  H       4.896812     -6.842981      1.850915
  H       7.037008     -5.872840      2.638450
  H       7.111404     -3.543596      3.529292
  H       5.008757     -2.200574      3.628843
  H       2.866212     -3.170223      2.863951
  H       1.612901     -3.609196      0.056944
  H      -0.120155     -1.831298      0.249376
  H      -8.801605     -3.359969      5.935548
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  H      -8.910157     -4.717062      4.798942
  H      -6.585776     -2.742031      5.185811
  H      -7.014282     -1.783271      3.107170
  H      -8.544195     -1.821992      4.009069
  H      -6.676747     -3.079254      1.102119
  H      -7.653941     -4.354942     -0.789033
  H      -9.539723     -6.759339     -3.594905
  H      -7.934977     -8.564304     -4.171524
  H      -6.519984     -9.599210     -2.397262
  H      -6.758989     -8.837936     -0.030859
  H      -8.404118     -7.076602      0.552247
  H     -11.365476     -4.687936      1.376748
  H     -10.409896     -3.330500      3.219071
  H      -5.371145     -5.682883      6.867374
  H      -4.941862     -3.958179      6.943458
  H      -4.528611     -5.031282      8.303246
  H      -2.958506     -6.284996      6.912661
  H      -2.295744     -4.149411      8.116769
  H      -2.453442     -3.295254      6.575989
  H      -0.904404     -6.735764      6.995567
  H       1.477445     -7.189779      6.562973
  H       2.789811     -5.634699      8.740935
  H       3.781270     -6.862574     10.648231
  H       5.864754     -8.201766     10.342344
  H       6.940074     -8.302102      8.090584
  H       5.926474     -7.100856      6.168701
  H       2.180514     -2.981619      5.985165
  H      -0.237186     -2.536093      6.336696
  N      -3.967449     -2.525043      4.863156
  H      -4.518042     -2.013916      5.571266
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.877364551433
  N      -3.714660     -3.496021      2.047651
  C      -3.666201     -4.495043      0.984792
  C      -3.555005     -5.895865      1.560239
  N      -4.457662     -6.047092      2.718415
  C      -5.883687     -6.143413      2.344750
  C      -6.747988     -5.598474      3.472802
  N      -6.213985     -4.313167      3.936731
  Mo     -4.268448     -4.013700      3.891448
  N      -3.373344     -5.358740      5.114852
  C      -2.923786     -6.606737      4.518445
  C      -4.021384     -7.142821      3.607964
  H      -2.697223     -7.357786      5.294153
  H      -1.986938     -6.476049      3.941261
  H      -4.881668     -7.439609      4.223906
  H      -3.694877     -8.018879      3.016012
  H      -7.777909     -5.499082      3.094647
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  H      -6.159209     -7.184529      2.094714
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  H      -4.558417     -4.413749      0.327702
  H      -2.530484     -6.042337      1.930127
  H      -3.755629     -6.661813      0.787101
  C      -4.498656     -1.118685      1.777872
  C      -3.382987     -2.141254      1.569487
  C      -2.066540     -1.618141      2.200571
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  C      -0.807391     -3.598906      3.063409
  C       0.170432     -4.586865      2.956683
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  C      -8.279437     -4.213554      0.126981
  C      -9.589824     -4.702111      0.220399
  S     -10.320807     -5.668130     -1.077123
  C      -9.016964     -6.807190     -1.481109
  C      -8.838734     -7.156638     -2.826841
  C      -7.873964     -8.101870     -3.180168
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  C      -7.241431     -8.333239     -0.861254
  C      -8.218414     -7.409379     -0.496008
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  C      -9.822851     -3.595024      2.363144
  C      -4.585893     -4.926168      7.251026
  C      -3.248981     -5.249758      6.576005
  C      -2.178060     -4.236306      7.012527
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  C      -0.246010     -5.890644      6.758299
  C       1.097397     -6.173468      6.518028
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  S       3.705586     -5.452913      5.869884
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  H      -4.712594     -1.013255      2.850634
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  H      -5.418982     -1.426028      1.262499
  H      -3.204852     -2.230926      0.482763
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  H      -1.805569     -0.671013      1.703653
  H      -1.490461     -3.579086      3.915330
  H       0.284382     -5.335522      3.741870
  H       4.891267     -6.861003      1.868043
  H       7.018862     -5.895349      2.687232
  H       7.088874     -3.554794      3.555123
  H       4.995680     -2.199618      3.594243
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  H       1.562315     -3.634399     -0.006372
  H      -0.179970     -1.867553      0.202644
  H      -8.826134     -3.309040      5.939143
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  H      -6.607443     -2.700831      5.168922
  H      -7.052420     -1.781022      3.075744
  H      -8.576992     -1.805369      3.983194
  H      -6.707711     -3.120828      1.104619
  H      -7.675551     -4.436264     -0.754220
  H      -9.449779     -6.677549     -3.593792
  H      -7.742861     -8.368206     -4.230399
  H      -6.304080     -9.415615     -2.483837
  H      -6.620211     -8.788693     -0.087226
  H      -8.365556     -7.147621      0.553041
  H     -11.388925     -4.745180      1.415978
  H     -10.440189     -3.348857      3.229951
  H      -5.355319     -5.648240      6.943238
  H      -4.932130     -3.920621      6.970053
  H      -4.487966     -4.960468      8.346429
  H      -2.951201     -6.249011      6.942118
  H      -2.265038     -4.091205      8.104988
  H      -2.432814     -3.267898      6.550674
  H      -0.915871     -6.718730      6.995632
  H       1.455823     -7.203113      6.557873
  H       2.803475     -5.619597      8.712644
  H       3.790869     -6.819324     10.637493
  H       5.855337     -8.193725     10.346262
  H       6.914516     -8.353152      8.090876
  H       5.906068     -7.176841      6.151635
  H       2.209349     -3.010345      5.939121
  H      -0.200179     -2.530586      6.304162
  N      -3.983664     -2.513272      4.869954
  H      -4.538417     -2.017354      5.586357
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.877606261019
  N      -3.717253     -3.493847      2.065102
  C      -3.681690     -4.483973      0.992288
  C      -3.579097     -5.888484      1.560785
  N      -4.475445     -6.036095      2.724571
  C      -5.903604     -6.129102      2.356881
  C      -6.759291     -5.586661      3.492098
  N      -6.224610     -4.299999      3.948766
  Mo     -4.277421     -4.012257      3.903687
  N      -3.379651     -5.362852      5.123000
  C      -2.937793     -6.610276      4.517791
  C      -4.039668     -7.137872      3.607943
  H      -2.713712     -7.366650      5.289304
  H      -2.001042     -6.482082      3.939839
  H      -4.899280     -7.435175      4.224381
  H      -3.715938     -8.011411      3.011048
  H      -7.791379     -5.485637      3.122804
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  H      -2.553067     -6.041418      1.923760
  H      -3.792465     -6.652252      0.789358
  C      -4.495308     -1.109936      1.805570
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  C      -2.065187     -1.623799      2.226755
  C      -0.949538     -2.614600      2.090834
  C      -0.788023     -3.606895      3.067376
  C       0.191222     -4.590935      2.942401
  C       1.028954     -4.600390      1.820391
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  C       6.147803     -4.010770      3.212279
  C       4.982489     -3.243466      3.211829
  C       3.778042     -3.771649      2.742505
  C       0.875672     -3.618025      0.831630
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  C      -8.231618     -4.057664      5.427136
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  C      -7.865257     -2.439515      3.467249
  C      -8.499344     -3.154061      2.309279
  C      -7.741363     -3.438485      1.161700
  C      -8.265991     -4.182200      0.108912
  C      -9.570417     -4.687958      0.189372
  S     -10.288339     -5.637618     -1.130601
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  C      -8.227648     -7.423539     -0.525798
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  C      -2.161884     -4.239805      7.008860
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  C      -0.233161     -5.894371      6.737518
  C       1.109571     -6.176489      6.494500
  C       2.010396     -5.137298      6.222591
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  H      -1.450533     -3.594436      3.935096
  H       0.318433     -5.342039      3.723146
  H       4.882464     -6.882682      1.871394
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  H       7.082173     -3.593863      3.590172
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  H       2.872644     -3.165263      2.758038
  H       1.533266     -3.627255     -0.039169
  H      -0.212939     -1.868260      0.201130
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  H      -7.654867     -4.384498     -0.772236
  H      -9.412716     -6.671787     -3.635093
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  H     -11.372648     -4.769105      1.379906
  H     -10.446893     -3.391803      3.217600
  H      -5.331821     -5.670388      6.979855
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  H      -2.932035     -6.254786      6.943351
  H      -2.243968     -4.093716      8.101675
  H      -2.423208     -3.272154      6.548829
  H      -0.903431     -6.724638      6.965765
  H       1.466078     -7.207153      6.525366
  H       2.795050     -5.614863      8.687645
  H       3.778786     -6.786950     10.630257
  H       5.859913     -8.143441     10.367615
  H       6.939315     -8.310777      8.123024
  H       5.936074     -7.161510      6.165700
  H       2.227564     -3.010017      5.945335
  H      -0.180989     -2.529229      6.317587
  N      -3.990067     -2.516775      4.891307
  H      -4.533032     -2.030107      5.622880
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.877783468967
  N      -3.713204     -3.504946      2.075452
  C      -3.688504     -4.496081      1.003151
  C      -3.585623     -5.899241      1.573413
  N      -4.476630     -6.045337      2.740275
  C      -5.905591     -6.141285      2.382053
  C      -6.754362     -5.595583      3.519936
  N      -6.222312     -4.303574      3.963218
  Mo     -4.274535     -4.018027      3.913396
  N      -3.372182     -5.359895      5.135368
  C      -2.932948     -6.610285      4.533160
  C      -4.036210     -7.140896      3.627832
  H      -2.711817     -7.364250      5.308059
  H      -1.996151     -6.485449      3.955100
  H      -4.893476     -7.437089      4.248182
  H      -3.712480     -8.017540      3.035467
  H      -7.788595     -5.497786      3.155629
  H      -6.780820     -6.316724      4.360817
  H      -6.071962     -5.522759      1.490929
  H      -6.184548     -7.182209      2.134688
  H      -2.815394     -4.330826      0.346839
  H      -4.586542     -4.395149      0.357336
  H      -2.558210     -6.053732      1.932171
  H      -3.804523     -6.663669      0.803903
  C      -4.476960     -1.115384      1.807762
  C      -3.372437     -2.149896      1.600632
  C      -2.050864     -1.645956      2.234115
  C      -0.938895     -2.641645      2.094522
  C      -0.765933     -3.625725      3.078626
  C       0.210087     -4.611861      2.951108
  C       1.035001     -4.631846      1.819034
  S       2.268663     -5.903472      1.650588
  C       3.743353     -5.114761      2.251975
  C       4.915990     -5.888750      2.242873
  C       6.111708     -5.350299      2.712092
  C       6.160309     -4.036066      3.189197
  C       4.994886     -3.269126      3.191802
  C       3.787989     -3.799122      2.729826
  C       0.871929     -3.658353      0.824290
  C      -0.103942     -2.671943      0.968133
  C      -8.228189     -4.050920      5.442599
  C      -7.200321     -3.366780      4.536496
  C      -7.868622     -2.453985      3.461830
  C      -8.509695     -3.177108      2.312271
  C      -7.756522     -3.470162      1.162382
  C      -8.289264     -4.214171      0.113612
  C      -9.597214     -4.710402      0.200822
  S     -10.333247     -5.650933     -1.117321
  C      -9.041248     -6.793861     -1.559012
  C      -8.899175     -7.138918     -2.909930
  C      -7.941470     -8.080184     -3.293870
  C      -7.106017     -8.666742     -2.341302
  C      -7.244901     -8.316080     -0.993882
  C      -8.213577     -7.395489     -0.598888
  C     -10.372866     -4.403713      1.327028
  C      -9.835322     -3.631907      2.359325
  C      -4.560988     -4.938172      7.282380
  C      -3.225500     -5.248747      6.593999
  C      -2.158607     -4.227568      7.020104
  C      -0.722420     -4.563240      6.699172
  C      -0.224413     -5.876594      6.732883
  C       1.119743     -6.151416      6.491227
  C       2.019384     -5.105114      6.240114
  S       3.728040     -5.426039      5.873376
  C       4.308478     -6.276863      7.319338
  C       3.692304     -6.192727      8.576368
  C       4.252409     -6.853837      9.669994
  C       5.432588     -7.590158      9.531797
  C       6.049942     -7.664571      8.280008
  C       5.490836     -7.020638      7.176227
  C       1.540841     -3.791067      6.203751
  C       0.185850     -3.533225      6.415860
  H      -4.687312     -1.001304      2.880591
  H      -4.166525     -0.139330      1.405198
  H      -5.401195     -1.415570      1.295985
  H      -3.198520     -2.237837      0.512810
  H      -2.252535     -1.457321      3.300159
  H      -1.785243     -0.690692      1.755753
  H      -1.414903     -3.606512      3.955925
  H       0.348047     -5.355236      3.737149
  H       4.885686     -6.916639      1.874642
  H       7.013669     -5.965541      2.704374
  H       7.096584     -3.617231      3.560394
  H       5.017036     -2.244158      3.567407
  H       2.882493     -3.192602      2.746706
  H       1.520253     -3.675122     -0.053391
  H      -0.223220     -1.912929      0.190372
  H      -8.840447     -3.291798      5.950145
  H      -7.718969     -4.650424      6.210926
  H      -8.909428     -4.712421      4.889366
  H      -6.621606     -2.678919      5.170832
  H      -7.083523     -1.789506      3.074344
  H      -8.609099     -1.823007      3.979592
  H      -6.724908     -3.118970      1.100491
  H      -7.684199     -4.424386     -0.769884
  H      -9.533917     -6.659236     -3.657153
  H      -7.838872     -8.342632     -4.348370
  H      -6.350388     -9.392554     -2.645309
  H      -6.600798     -8.773229     -0.239801
  H      -8.328838     -7.137084      0.453562
  H     -11.394697     -4.780666      1.398801
  H     -10.453296     -3.403408      3.230593
  H      -5.319608     -5.679121      6.992562
  H      -4.927532     -3.943388      6.990408
  H      -4.450683     -4.958811      8.377254
  H      -2.917226     -6.245916      6.956639
  H      -2.242759     -4.084300      8.112984
  H      -2.423315     -3.260897      6.559905
  H      -0.895288     -6.711277      6.943098
  H       1.479260     -7.181649      6.506458
  H       2.777382     -5.612365      8.698077
  H       3.761819     -6.782772     10.642928
  H       5.866203     -8.103723     10.391074
  H       6.969547     -8.239788      8.155795
  H       5.966928     -7.094190      6.196086
  H       2.234078     -2.973108      6.000760
  H      -0.177514     -2.503971      6.368395
  N      -3.999183     -2.513070      4.893364
  H      -4.550409     -2.026295      5.618900
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.878013210561
  N      -3.742657     -3.504701      2.086577
  C      -3.728321     -4.493967      1.011685
  C      -3.619833     -5.897696      1.578921
  N      -4.502457     -6.049105      2.749961
  C      -5.933111     -6.143163      2.405324
  C      -6.772914     -5.600027      3.550407
  N      -6.241325     -4.305896      3.991503
  Mo     -4.292920     -4.019806      3.926956
  N      -3.374944     -5.351909      5.141183
  C      -2.943950     -6.605297      4.536770
  C      -4.052791     -7.138536      3.639289
  H      -2.720049     -7.358619      5.311511
  H      -2.011413     -6.481916      3.952401
  H      -4.904844     -7.436226      4.266116
  H      -3.729475     -8.018059      3.050865
  H      -7.810190     -5.504532      3.192693
  H      -6.792231     -6.323351      4.389235
  H      -6.108857     -5.523633      1.516723
  H      -6.215898     -7.183421      2.157737
  H      -2.861353     -4.328472      0.347439
  H      -4.632085     -4.390930      0.374577
  H      -2.589571     -6.050974      1.930341
  H      -3.841826     -6.660649      0.808345
  C      -4.495490     -1.113189      1.822195
  C      -3.395100     -2.151430      1.613305
  C      -2.069917     -1.660107      2.250371
  C      -0.962557     -2.661860      2.101527
  C      -0.773429     -3.641010      3.088264
  C       0.198636     -4.628912      2.950554
  C       1.004000     -4.656871      1.804700
  S       2.236943     -5.926433      1.622047
  C       3.713491     -5.143215      2.225737
  C       4.878808     -5.927585      2.232187
  C       6.078917     -5.391235      2.692241
  C       6.138042     -4.069762      3.148250
  C       4.978505     -3.293973      3.139236
  C       3.767979     -3.820865      2.683156
  C       0.824221     -3.691118      0.806167
  C      -0.148638     -2.702117      0.960859
  C      -8.255122     -4.048212      5.463050
  C      -7.219854     -3.368668      4.561197
  C      -7.876863     -2.451875      3.482117
  C      -8.495659     -3.171141      2.319026
  C      -7.721126     -3.444629      1.178191
  C      -8.229385     -4.182766      0.114458
  C      -9.534342     -4.691889      0.178010
  S     -10.237891     -5.628040     -1.160399
  C      -8.935118     -6.771704     -1.564358
  C      -8.752542     -7.113013     -2.911503
  C      -7.786962     -8.057170     -3.268285
  C      -6.983815     -8.649025     -2.291548
  C      -7.164978     -8.302877     -0.947879
  C      -8.142461     -7.380197     -0.579837
  C     -10.331108     -4.405014      1.293756
  C      -9.816775     -3.638540      2.342046
  C      -4.563642     -4.940466      7.288959
  C      -3.226238     -5.243806      6.600259
  C      -2.164379     -4.216230      7.022312
  C      -0.727280     -4.550608      6.696090
  C      -0.228014     -5.864091      6.721600
  C       1.114898     -6.136749      6.473780
  C       2.012494     -5.088254      6.222685
  S       3.719552     -5.410889      5.851404
  C       4.300682     -6.265184      7.293991
  C       3.683543     -6.188489      8.551173
  C       4.244466     -6.854791      9.641228
  C       5.425286     -7.589207      9.499086
  C       6.042855     -7.657394      8.247461
  C       5.483898     -7.007662      7.146595
  C       1.533869     -3.774130      6.194428
  C       0.178846     -3.518641      6.415365
  H      -4.703076     -0.995087      2.895202
  H      -4.181556     -0.140097      1.415166
  H      -5.422736     -1.411307      1.313487
  H      -3.222021     -2.235455      0.525018
  H      -2.271453     -1.478532      3.317690
  H      -1.796400     -0.702645      1.780962
  H      -1.401018     -3.620002      3.980315
  H       0.351445     -5.366737      3.738752
  H       4.838643     -6.962267      1.884380
  H       6.975568     -6.014205      2.695708
  H       7.077463     -3.652408      3.513044
  H       5.007365     -2.263826      3.499821
  H       2.867090     -3.206963      2.690609
  H       1.456472     -3.713921     -0.082901
  H      -0.279561     -1.948195      0.180005
  H      -8.864620     -3.282753      5.964695
  H      -7.753984     -4.648682      6.235640
  H      -8.937892     -4.705339      4.906948
  H      -6.642710     -2.682181      5.198302
  H      -7.088272     -1.782632      3.109805
  H      -8.627836     -1.826482      3.991544
  H      -6.691900     -3.083630      1.138148
  H      -7.609406     -4.381719     -0.760974
  H      -9.361213     -6.628558     -3.677087
  H      -7.651637     -8.315427     -4.320111
  H      -6.220299     -9.375410     -2.573678
  H      -6.546708     -8.766318     -0.176215
  H      -8.290301     -7.127291      0.470554
  H     -11.349230     -4.794806      1.346593
  H     -10.448955     -3.425726      3.207010
  H      -5.318942     -5.682614      6.994186
  H      -4.931158     -3.945694      6.999051
  H      -4.454941     -4.966377      8.384008
  H      -2.909313     -6.238050      6.962929
  H      -2.246141     -4.072718      8.114980
  H      -2.432003     -3.251908      6.559190
  H      -0.898790     -6.698719      6.931984
  H       1.476565     -7.166430      6.484107
  H       2.768055     -5.609694      8.674828
  H       3.754434     -6.790523     10.614909
  H       5.859139     -8.106288     10.356186
  H       6.962809     -8.231369      8.120095
  H       5.960425     -7.076845      6.166359
  H       2.226418     -2.954549      5.996563
  H      -0.183684     -2.488674      6.377041
  N      -4.035453     -2.504382      4.899027
  H      -4.598775     -2.013416      5.612917
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.878187379250
  N      -3.747052     -3.494235      2.084006
  C      -3.737296     -4.478124      1.004166
  C      -3.625720     -5.885100      1.562641
  N      -4.505594     -6.045254      2.734209
  C      -5.936953     -6.137804      2.394619
  C      -6.774540     -5.601932      3.544990
  N      -6.243545     -4.310416      3.994175
  Mo     -4.295209     -4.021204      3.922593
  N      -3.370823     -5.353326      5.127423
  C      -2.940178     -6.603429      4.516028
  C      -4.050734     -7.135138      3.619477
  H      -2.713436     -7.360500      5.286079
  H      -2.010038     -6.474764      3.929072
  H      -4.900223     -7.437447      4.247677
  H      -3.727156     -8.012932      3.028267
  H      -7.813618     -5.506769      3.191411
  H      -6.790304     -6.331739      4.378746
  H      -6.115737     -5.513766      1.509943
  H      -6.220517     -7.176867      2.141466
  H      -2.873780     -4.309575      0.336228
  H      -4.643800     -4.373641      0.371249
  H      -2.594593     -6.040007      1.910915
  H      -3.847416     -6.642846      0.786532
  C      -4.474523     -1.093149      1.834834
  C      -3.383759     -2.140869      1.622837
  C      -2.057518     -1.669150      2.271644
  C      -0.959054     -2.679622      2.114685
  C      -0.766187     -3.659627      3.099002
  C       0.201271     -4.651046      2.952700
  C       0.997205     -4.681916      1.800868
  S       2.227035     -5.952509      1.608273
  C       3.704254     -5.174752      2.217187
  C       4.863887     -5.966874      2.240753
  C       6.063244     -5.434488      2.708291
  C       6.126603     -4.109895      3.153952
  C       4.971982     -3.326688      3.129042
  C       3.762417     -3.849544      2.666462
  C       0.813391     -3.715126      0.803594
  C      -0.154562     -2.722530      0.967260
  C      -8.261424     -4.059718      5.461320
  C      -7.223301     -3.376389      4.565606
  C      -7.878530     -2.453619      3.490695
  C      -8.496527     -3.166845      2.323347
  C      -7.722164     -3.431771      1.180303
  C      -8.227638     -4.167469      0.113743
  C      -9.529943     -4.683897      0.177870
  S     -10.224577     -5.627303     -1.159302
  C      -8.918624     -6.769879     -1.550923
  C      -8.744019     -7.132597     -2.893852
  C      -7.771778     -8.072901     -3.242200
  C      -6.954923     -8.640102     -2.261898
  C      -7.128885     -8.272941     -0.923152
  C      -8.112515     -7.353543     -0.562684
  C     -10.327157     -4.405575      1.295271
  C      -9.815497     -3.640313      2.345694
  C      -4.576275     -4.968466      7.272022
  C      -3.233012     -5.255990      6.588938
  C      -2.183003     -4.220665      7.021376
  C      -0.740931     -4.540256      6.698004
  C      -0.229240     -5.849343      6.713683
  C       1.117266     -6.107458      6.469161
  C       2.005821     -5.048489      6.231227
  S       3.717495     -5.349879      5.863949
  C       4.300861     -6.224377      7.293283
  C       3.683601     -6.172469      8.551596
  C       4.247461     -6.855364      9.629984
  C       5.431120     -7.582077      9.475091
  C       6.049227     -7.625719      8.222531
  C       5.487655     -6.959337      7.133332
  C       1.514833     -3.738488      6.211525
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  H      -4.686534     -0.981102      2.907499
  H      -4.148453     -0.120185      1.436861
  H      -5.402329     -1.376981      1.319393
  H      -3.204177     -2.217308      0.535178
  H      -2.262166     -1.495891      3.339582
  H      -1.771365     -0.709429      1.814036
  H      -1.381659     -3.639480      4.000076
  H       0.358810     -5.388988      3.739692
  H       4.819333     -7.004138      1.901534
  H       6.956094     -6.062667      2.724992
  H       7.065885     -3.695633      3.522633
  H       5.002994     -2.294387      3.483149
  H       2.864821     -3.230874      2.663586
  H       1.438709     -3.738760     -0.090229
  H      -0.286980     -1.967018      0.188203
  H      -8.868442     -3.294455      5.966324
  H      -7.764932     -4.666778      6.231640
  H      -8.946553     -4.710586      4.900601
  H      -6.647401     -2.692823      5.207193
  H      -7.089292     -1.782909      3.122420
  H      -8.630516     -1.830891      4.001914
  H      -6.694698     -3.065843      1.143345
  H      -7.608401     -4.363193     -0.762966
  H      -9.363546     -6.668268     -3.663159
  H      -7.642810     -8.347771     -4.290591
  H      -6.186002     -9.363211     -2.537681
  H      -6.499663     -8.717004     -0.148840
  H      -8.254543     -7.084985      0.484576
  H     -11.342602     -4.802165      1.347690
  H     -10.447512     -3.433572      3.212307
  H      -5.325141     -5.712023      6.964768
  H      -4.946663     -3.972755      6.988833
  H      -4.474572     -5.004159      8.367430
  H      -2.906819     -6.248684      6.947200
  H      -2.269228     -4.082402      8.114260
  H      -2.456045     -3.256908      6.560349
  H      -0.893851     -6.690935      6.915349
  H       1.489371     -7.133513      6.471003
  H       2.765808     -5.599411      8.684719
  H       3.757493     -6.810986     10.604792
  H       5.867026     -8.111820     10.323387
  H       6.971694     -8.193222      8.084942
  H       5.964257     -7.009521      6.151895
  H       2.200059     -2.910687      6.022626
  H      -0.215305     -2.470875      6.397874
  N      -4.050760     -2.506722      4.899728
  H      -4.614645     -2.011186      5.609696
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.878347271127
  N      -3.755071     -3.504701      2.092862
  C      -3.740162     -4.494175      1.018403
  C      -3.621701     -5.898786      1.581731
  N      -4.503682     -6.058084      2.752210
  C      -5.934220     -6.155748      2.409193
  C      -6.780331     -5.617760      3.553491
  N      -6.253422     -4.326384      4.008847
  Mo     -4.306311     -4.025678      3.934528
  N      -3.370698     -5.344805      5.142243
  C      -2.934771     -6.595875      4.537099
  C      -4.044126     -7.139316      3.644966
  H      -2.700807     -7.348063      5.309512
  H      -2.007540     -6.463367      3.946252
  H      -4.892036     -7.441670      4.275386
  H      -3.717255     -8.020111      3.059600
  H      -7.818371     -5.527271      3.195432
  H      -6.797923     -6.348593      4.387182
  H      -6.109498     -5.535622      1.521119
  H      -6.214625     -7.196472      2.158647
  H      -2.878905     -4.324944      0.347805
  H      -4.647999     -4.400803      0.385542
  H      -2.590707     -6.048043      1.932575
  H      -3.836068     -6.659221      0.806149
  C      -4.468985     -1.101990      1.840792
  C      -3.381759     -2.154323      1.632759
  C      -2.057126     -1.691371      2.290121
  C      -0.963488     -2.707160      2.133744
  C      -0.761353     -3.679535      3.122310
  C       0.206725     -4.671671      2.972653
  C       0.989698     -4.711996      1.813094
  S       2.216796     -5.984272      1.615717
  C       3.702678     -5.198422      2.193162
  C       4.864283     -5.987557      2.207484
  C       6.069389     -5.446605      2.651439
  C       6.135902     -4.117383      3.080535
  C       4.979186     -3.336521      3.063843
  C       3.764305     -3.867617      2.626669
  C       0.793421     -3.753393      0.808992
  C      -0.171496     -2.759460      0.977221
  C      -8.288522     -4.078438      5.452899
  C      -7.237682     -3.393015      4.574054
  C      -7.877670     -2.460309      3.500271
  C      -8.484551     -3.162510      2.320765
  C      -7.699563     -3.421548      1.184370
  C      -8.197347     -4.141796      0.104077
  C      -9.502563     -4.653270      0.149222
  S     -10.183099     -5.579786     -1.205295
  C      -8.888065     -6.738077     -1.578491
  C      -8.712338     -7.116204     -2.917266
  C      -7.743805     -8.064622     -3.252413
  C      -6.931776     -8.625195     -2.263932
  C      -7.106666     -8.242647     -0.930160
  C      -8.086823     -7.314673     -0.582413
  C     -10.310071     -4.382473      1.261343
  C      -9.806324     -3.629894      2.323996
  C      -4.597907     -4.970987      7.281496
  C      -3.250072     -5.250174      6.606209
  C      -2.209784     -4.207975      7.045377
  C      -0.764815     -4.519313      6.728030
  C      -0.244178     -5.824408      6.747584
  C       1.104175     -6.074295      6.504146
  C       1.985513     -5.010926      6.263184
  S       3.698045     -5.294320      5.886688
  C       4.294303     -6.193316      7.295793
  C       3.697120     -6.154717      8.563878
  C       4.271220     -6.857492      9.624038
  C       5.446354     -7.590785      9.441233
  C       6.046068     -7.620205      8.179053
  C       5.473608     -6.934325      7.108661
  C       1.485398     -3.703986      6.240518
  C       0.126322     -3.471965      6.458447
  H      -4.685218     -0.989862      2.912364
  H      -4.138256     -0.129828      1.444649
  H      -5.396121     -1.382161      1.322143
  H      -3.194167     -2.231829      0.546763
  H      -2.265945     -1.517155      3.356793
  H      -1.762158     -0.732671      1.835358
  H      -1.362927     -3.657746      4.033128
  H       0.372054     -5.404462      3.763839
  H       4.817067     -7.028204      1.879729
  H       6.964421     -6.071709      2.662021
  H       7.080275     -3.697127      3.428759
  H       5.012501     -2.300160      3.405340
  H       2.865730     -3.250990      2.629761
  H       1.407590     -3.783708     -0.092166
  H      -0.311456     -2.010298      0.193472
  H      -8.895195     -3.313948      5.959379
  H      -7.805607     -4.696376      6.223143
  H      -8.973422     -4.719802      4.880847
  H      -6.667548     -2.714505      5.226355
  H      -7.082253     -1.789522      3.145166
  H      -8.633867     -1.839287      4.007169
  H      -6.670785     -3.057609      1.163635
  H      -7.571275     -4.330162     -0.769336
  H      -9.327343     -6.658072     -3.693780
  H      -7.614500     -8.352080     -4.297296
  H      -6.165267     -9.354425     -2.529909
  H      -6.480742     -8.679725     -0.149166
  H      -8.230518     -7.032968      0.460957
  H     -11.328377     -4.773236      1.297630
  H     -10.448134     -3.424548      3.183735
  H      -5.343631     -5.713848      6.965240
  H      -4.967640     -3.974013      7.001080
  H      -4.503627     -5.010933      8.377222
  H      -2.916931     -6.240120      6.965311
  H      -2.301791     -4.065629      8.137266
  H      -2.483105     -3.246916      6.578936
  H      -0.903809     -6.669403      6.951309
  H       1.483065     -7.097256      6.506563
  H       2.786282     -5.575787      8.718446
  H       3.796055     -6.823878     10.606474
  H       5.890309     -8.135820     10.275452
  H       6.962233     -8.191953      8.019482
  H       5.934766     -6.973006      6.119477
  H       2.164155     -2.871690      6.048268
  H      -0.253104     -2.447895      6.420883
  N      -4.076971     -2.505983      4.905327
  H      -4.633131     -2.002056      5.614714
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.878473715339
  N      -3.751437     -3.493023      2.085310
  C      -3.736417     -4.480651      1.009275
  C      -3.613526     -5.886840      1.568803
  N      -4.494116     -6.050599      2.740558
  C      -5.924558     -6.155019      2.396663
  C      -6.774138     -5.623088      3.541129
  N      -6.251294     -4.332925      4.002808
  Mo     -4.306499     -4.017600      3.925601
  N      -3.363460     -5.336256      5.129455
  C      -2.922186     -6.584421      4.522221
  C      -4.030628     -7.132035      3.631537
  H      -2.681164     -7.336380      5.292499
  H      -1.997396     -6.445015      3.929072
  H      -4.877410     -7.436736      4.262419
  H      -3.702394     -8.011095      3.044162
  H      -7.811732     -5.535687      3.181977
  H      -6.790480     -6.356559      4.372849
  H      -6.100915     -5.534310      1.509031
  H      -6.199812     -7.196590      2.145080
  H      -2.877715     -4.308203      0.336344
  H      -4.646280     -4.390180      0.378577
  H      -2.581880     -6.034960      1.918108
  H      -3.826656     -6.645401      0.791259
  C      -4.453476     -1.086687      1.840703
  C      -3.369465     -2.142790      1.633623
  C      -2.046145     -1.689819      2.300794
  C      -0.955282     -2.708584      2.141017
  C      -0.748059     -3.682516      3.126793
  C       0.219036     -4.675248      2.968871
  C       0.996405     -4.713485      1.806175
  S       2.224872     -5.983737      1.602268
  C       3.704467     -5.204243      2.204837
  C       4.863317     -5.997046      2.237553
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  C       6.124341     -4.133608      3.140076
  C       4.971160     -3.348242      3.102718
  C       3.762776     -3.874298      2.642283
  C       0.795885     -3.751597      0.805313
  C      -0.168122     -2.758886      0.980257
  C      -8.292949     -4.095773      5.438773
  C      -7.238938     -3.403298      4.569843
  C      -7.874429     -2.463276      3.500353
  C      -8.482399     -3.159875      2.318062
  C      -7.696753     -3.422936      1.183485
  C      -8.196108     -4.139894      0.101864
  C      -9.503878     -4.644683      0.143172
  S     -10.184720     -5.570331     -1.211604
  C      -8.900846     -6.746915     -1.566251
  C      -8.714729     -7.131436     -2.902010
  C      -7.757395     -8.095603     -3.223068
  C      -6.965511     -8.666557     -2.224090
  C      -7.150397     -8.278483     -0.893534
  C      -8.120375     -7.334713     -0.559772
  C     -10.312755     -4.368037      1.253274
  C      -9.807594     -3.618714      2.317356
  C      -4.604251     -4.977003      7.266312
  C      -3.252811     -5.246633      6.595071
  C      -2.220207     -4.200103      7.043349
  C      -0.771518     -4.498699      6.733490
  C      -0.241019     -5.799730      6.749470
  C       1.110308     -6.038831      6.510077
  C       1.985148     -4.968376      6.279045
  S       3.700490     -5.233110      5.901330
  C       4.297059     -6.172859      7.284061
  C       3.701245     -6.170397      8.553159
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  C       1.475047     -3.664851      6.261155
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  H      -4.675664     -0.980969      2.911693
  H      -4.117712     -0.112879      1.453048
  H      -5.378683     -1.360949      1.315331
  H      -3.174887     -2.217290      0.548671
  H      -2.258419     -1.520833      3.367568
  H      -1.745721     -0.729583      1.852554
  H      -1.341646     -3.662816      4.042625
  H       0.387292     -5.409704      3.757698
  H       4.819365     -7.036190      1.904686
  H       6.954348     -6.089006      2.731970
  H       7.063623     -3.718092      3.507318
  H       5.001906     -2.312706      3.446983
  H       2.866507     -3.254447      2.630269
  H       1.406549     -3.779435     -0.098355
  H      -0.311347     -2.007929      0.198800
  H      -8.900090     -3.336874      5.953025
  H      -7.812671     -4.722885      6.203460
  H      -8.977630     -4.730874      4.859453
  H      -6.672260     -2.729342      5.229887
  H      -7.076388     -1.793607      3.148624
  H      -8.628954     -1.841740      4.009009
  H      -6.666602     -3.062832      1.165168
  H      -7.569751     -4.328900     -0.771257
  H      -9.312670     -6.665700     -3.687321
  H      -7.620379     -8.387841     -4.265673
  H      -6.207372     -9.408157     -2.479659
  H      -6.540935     -8.722515     -0.103489
  H      -8.272663     -7.047895      0.480825
  H     -11.333750     -4.752079      1.285811
  H     -10.451204     -3.408237      3.174518
  H      -5.346411     -5.721501      6.945242
  H      -4.977995     -3.980343      6.989378
  H      -4.512933     -5.020182      8.362011
  H      -2.916626     -6.236542      6.951311
  H      -2.318082     -4.058628      8.135025
  H      -2.497646     -3.239668      6.577681
  H      -0.894921     -6.651192      6.944586
  H       1.495817     -7.059449      6.506293
  H       2.790230     -5.596421      8.724796
  H       3.801393     -6.896436     10.575935
  H       5.896659     -8.197634     10.206949
  H       6.967633     -8.188151      7.949571
  H       5.936982     -6.916762      6.085323
  H       2.147981     -2.826768      6.072846
  H      -0.273693     -2.422436      6.437144
  N      -4.080385     -2.503615      4.903274
  H      -4.632943     -1.999712      5.615007
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.878580760948
  N      -3.754880     -3.479976      2.087388
  C      -3.737407     -4.467790      1.011936
  C      -3.609866     -5.874040      1.571348
  N      -4.489053     -6.039579      2.744468
  C      -5.918852     -6.154537      2.398877
  C      -6.773093     -5.626897      3.541949
  N      -6.256924     -4.334808      4.004487
  Mo     -4.315434     -4.001902      3.927423
  N      -3.363473     -5.316772      5.131075
  C      -2.915223     -6.562981      4.524936
  C      -4.021045     -7.118993      3.636332
  H      -2.665086     -7.311536      5.295484
  H      -1.993264     -6.417081      3.929105
  H      -4.866788     -7.425508      4.267690
  H      -3.689730     -7.996948      3.049208
  H      -7.809780     -5.544253      3.179567
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  H      -6.097621     -5.536303      1.509879
  H      -6.186696     -7.198293      2.149518
  H      -2.880075     -4.292484      0.338163
  H      -4.648238     -4.381106      0.381878
  H      -2.577567     -6.019353      1.919619
  H      -3.821913     -6.633226      0.794355
  C      -4.444643     -1.069817      1.846947
  C      -3.365083     -2.130429      1.640236
  C      -2.040812     -1.685630      2.311790
  C      -0.952981     -2.707377      2.149756
  C      -0.738128     -3.678213      3.136815
  C       0.229773     -4.670156      2.974657
  C       0.999260     -4.711691      1.807199
  S       2.227766     -5.982103      1.601654
  C       3.708155     -5.205259      2.207118
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  C       6.057433     -5.473254      2.738557
  C       6.127887     -4.138381      3.148012
  C       4.982716     -3.343323      3.082198
  C       3.774565     -3.867319      2.618785
  C       0.789495     -3.753512      0.804460
  C      -0.173963     -2.761801      0.983058
  C      -8.307306     -4.105461      5.429523
  C      -7.249507     -3.408009      4.569923
  C      -7.880438     -2.466273      3.499375
  C      -8.480947     -3.164395      2.313991
  C      -7.689585     -3.428618      1.183562
  C      -8.183211     -4.148818      0.101290
  C      -9.490663     -4.654336      0.135821
  S     -10.163394     -5.579861     -1.223168
  C      -8.880792     -6.762668     -1.565162
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  C      -7.138467     -8.297545     -0.875835
  C      -8.105487     -7.347335     -0.552208
  C     -10.305277     -4.374877      1.241336
  C      -9.806256     -3.623440      2.306734
  C      -4.619895     -4.968235      7.262496
  C      -3.263812     -5.230091      6.597780
  C      -2.237332     -4.180978      7.055007
  C      -0.786907     -4.473299      6.751247
  C      -0.250949     -5.771735      6.777388
  C       1.101152     -6.007861      6.539356
  C       1.972156     -4.936288      6.299832
  S       3.686431     -5.191749      5.912264
  C       4.286793     -6.172743      7.264614
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  C       4.288625     -6.947510      9.558596
  C       5.448247     -7.690557      9.321879
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  C       1.457042     -3.634517      6.274897
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  H      -4.668078     -0.967115      2.918102
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  H      -3.167974     -2.204673      0.555592
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  H      -1.736400     -0.724858      1.867313
  H      -1.323358     -3.658040      4.057627
  H       0.402569     -5.402089      3.764821
  H       4.810464     -7.051941      1.952472
  H       6.944063     -6.108593      2.786437
  H       7.066740     -3.724935      3.518726
  H       5.020337     -2.301324      3.405691
  H       2.884934     -3.238893      2.583101
  H       1.393752     -3.783947     -0.103502
  H      -0.324039     -2.013648      0.200161
  H      -8.916648     -3.351530      5.948410
  H      -7.829310     -4.738525      6.190965
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  H      -7.082164     -1.794040      3.152724
  H      -8.638459     -1.847014      4.005498
  H      -6.660130     -3.066339      1.168180
  H      -7.551975     -4.336753     -0.768681
  H      -9.283158     -6.693626     -3.688153
  H      -7.596324     -8.427255     -4.248591
  H      -6.195200     -9.442480     -2.451276
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  H      -8.260176     -7.051479      0.485589
  H     -11.326443     -4.759065      1.269118
  H     -10.454579     -3.412620      3.160237
  H      -5.357711     -5.716251      6.939476
  H      -4.998865     -3.973609      6.985187
  H      -4.532063     -5.010491      8.358513
  H      -2.926758     -6.220351      6.952254
  H      -2.341650     -4.040370      8.146285
  H      -2.517180     -3.220501      6.590505
  H      -0.900520     -6.625245      6.978167
  H       1.489135     -7.027658      6.542942
  H       2.813476     -5.598096      8.740698
  H       3.828935     -6.951714     10.548934
  H       5.895353     -8.283101     10.121238
  H       6.930651     -8.247869      7.848036
  H       5.892328     -6.922003      6.024831
  H       2.126959     -2.794921      6.081897
  H      -0.296407     -2.397092      6.442892
  N      -4.091525     -2.492262      4.909504
  H      -4.639655     -1.988767      5.624947
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.878679086802
  N      -3.756319     -3.473944      2.091994
  C      -3.731725     -4.465001      1.019791
  C      -3.596849     -5.869044      1.583126
  N      -4.476193     -6.036504      2.755674
  C      -5.904253     -6.164160      2.407311
  C      -6.764949     -5.639479      3.546767
  N      -6.257521     -4.343468      4.007658
  Mo     -4.319633     -3.991086      3.933271
  N      -3.359759     -5.296829      5.141598
  C      -2.902106     -6.542016      4.540084
  C      -4.002553     -7.109889      3.652311
  H      -2.644821     -7.284663      5.313952
  H      -1.981528     -6.390402      3.943832
  H      -4.847522     -7.418721      4.283515
  H      -3.664778     -7.987833      3.069104
  H      -7.800057     -5.561716      3.178352
  H      -6.781345     -6.370835      4.379848
  H      -6.086495     -5.550799      1.515680
  H      -6.162894     -7.211094      2.161790
  H      -2.874551     -4.286680      0.346725
  H      -4.642086     -4.385239      0.388122
  H      -2.564042     -6.008226      1.932267
  H      -3.805053     -6.631198      0.808002
  C      -4.439484     -1.062756      1.849350
  C      -3.362076     -2.125812      1.644409
  C      -2.036650     -1.683490      2.316219
  C      -0.949725     -2.706661      2.156257
  C      -0.729237     -3.671384      3.148260
  C       0.239889     -4.662359      2.988599
  C       1.004253     -4.710550      1.817723
  S       2.231336     -5.982985      1.614873
  C       3.713302     -5.208873      2.220041
  C       4.856588     -6.020123      2.303670
  C       6.056258     -5.488276      2.772481
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  C       4.998745     -3.342964      3.070210
  C       3.789339     -3.864366      2.606882
  C       0.788501     -3.759183      0.810296
  C      -0.175356     -2.767562      0.986796
  C      -8.319319     -4.121820      5.419741
  C      -7.255712     -3.420213      4.570840
  C      -7.879187     -2.475112      3.498386
  C      -8.472491     -3.171232      2.308285
  C      -7.674382     -3.435205      1.182119
  C      -8.163922     -4.152265      0.095751
  C      -9.473348     -4.653163      0.120566
  S     -10.141738     -5.569871     -1.246834
  C      -8.868578     -6.767261     -1.575688
  C      -8.675712     -7.171375     -2.904536
  C      -7.730318     -8.153569     -3.205542
  C      -6.956082     -8.724695     -2.193307
  C      -7.145914     -8.316412     -0.869124
  C      -8.103725     -7.353715     -0.555767
  C     -10.293571     -4.374046      1.221786
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  C      -4.638760     -4.957936      7.262446
  C      -3.275083     -5.210909      6.609288
  C      -2.258553     -4.157370      7.078107
  C      -0.805836     -4.439026      6.777431
  C      -0.259594     -5.732852      6.815458
  C       1.093259     -5.961404      6.575976
  C       1.955719     -4.885594      6.323331
  S       3.668805     -5.127786      5.925032
  C       4.271996     -6.160447      7.236526
  C       3.720197     -6.193252      8.525049
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  C       5.438780     -7.755665      9.230433
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  C       1.430748     -3.587950      6.288370
  C       0.067792     -3.377881      6.499223
  H      -4.662465     -0.959520      2.920736
  H      -4.098167     -0.089501      1.465803
  H      -5.365372     -1.332297      1.322504
  H      -3.165060     -2.201764      0.559754
  H      -2.249891     -1.516971      3.383293
  H      -1.730652     -0.723536      1.871202
  H      -1.312014     -3.647375      4.070453
  H       0.417181     -5.388440      3.783215
  H       4.800194     -7.070104      2.008466
  H       6.936467     -6.130952      2.838428
  H       7.075747     -3.735477      3.529816
  H       5.044033     -2.295603      3.374862
  H       2.905766     -3.228466      2.553061
  H       1.388506     -3.795415     -0.100345
  H      -0.330442     -2.024414      0.200085
  H      -8.929706     -3.371005      5.941905
  H      -7.845442     -4.761239      6.178463
  H      -9.000272     -4.746745      4.825410
  H      -6.700189     -2.751610      5.245707
  H      -7.078671     -1.801708      3.159052
  H      -8.640315     -1.857210      4.001548
  H      -6.643925     -3.075562      1.172657
  H      -7.527446     -4.340441     -0.770410
  H      -9.259550     -6.705897     -3.700673
  H      -7.588389     -8.460836     -4.243216
  H      -6.208301     -9.481760     -2.433522
  H      -6.550547     -8.758546     -0.067530
  H      -8.259650     -7.048983      0.479476
  H     -11.316047     -4.755306      1.242504
  H     -10.451523     -3.416707      3.142373
  H      -5.369419     -5.710936      6.934931
  H      -5.023151     -3.966248      6.982612
  H      -4.558301     -4.999546      8.359229
  H      -2.936757     -6.200398      6.964914
  H      -2.369991     -4.025292      8.169720
  H      -2.543979     -3.195977      6.619075
  H      -0.901627     -6.589791      7.026110
  H       1.487650     -6.978623      6.589224
  H       2.839704     -5.592907      8.755833
  H       3.858914     -7.014728     10.507686
  H       5.888092     -8.378353     10.005283
  H       6.880258     -8.306340      7.714761
  H       5.835032     -6.911807      5.945572
  H       2.094102     -2.744847      6.087905
  H      -0.331604     -2.361997      6.450621
  N      -4.103257     -2.479825      4.912475
  H      -4.648985     -1.972356      5.626905
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.878787626632
  N      -3.757298     -3.463406      2.100424
  C      -3.723356     -4.456102      1.029709
  C      -3.582266     -5.858600      1.595198
  N      -4.463110     -6.029465      2.765902
  C      -5.889062     -6.168996      2.413974
  C      -6.756618     -5.648532      3.550513
  N      -6.257199     -4.349321      4.011051
  Mo     -4.322910     -3.978757      3.941883
  N      -3.359906     -5.278452      5.155242
  C      -2.891349     -6.520676      4.555836
  C      -3.984772     -7.098331      3.665790
  H      -2.628475     -7.259041      5.331878
  H      -1.971089     -6.361879      3.961150
  H      -4.829694     -7.411284      4.295011
  H      -3.639241     -7.974820      3.085169
  H      -7.789784     -5.573158      3.175315
  H      -6.775720     -6.379335      4.383607
  H      -6.075214     -5.559050      1.520850
  H      -6.138210     -7.218714      2.170108
  H      -2.864801     -4.273492      0.359701
  H      -4.631740     -4.381796      0.394641
  H      -2.549300     -5.992431      1.945885
  H      -3.786571     -6.622696      0.820837
  C      -4.433648     -1.050290      1.861981
  C      -3.358871     -2.115665      1.654904
  C      -2.032010     -1.677103      2.326600
  C      -0.945808     -2.701048      2.167267
  C      -0.721676     -3.661177      3.163471
  C       0.247821     -4.651619      3.006548
  C       1.008566     -4.705327      1.832787
  S       2.231322     -5.982135      1.631183
  C       3.718600     -5.210739      2.225627
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  C       6.151473     -4.153390      3.143434
  C       5.020995     -3.341549      3.041210
  C       3.807027     -3.860423      2.586806
  C       0.789083     -3.759463      0.821781
  C      -0.174554     -2.766899      0.996356
  C      -8.333010     -4.133578      5.405747
  C      -7.260856     -3.428708      4.570215
  C      -7.873600     -2.480176      3.493918
  C      -8.456526     -3.174309      2.297672
  C      -7.648499     -3.437751      1.177955
  C      -8.130562     -4.153221      0.086930
  C      -9.441287     -4.651216      0.099860
  S     -10.100257     -5.563322     -1.275639
  C      -8.838745     -6.779737     -1.581124
  C      -8.649304     -7.209146     -2.902331
  C      -7.714422     -8.206678     -3.185543
  C      -6.947363     -8.768450     -2.162831
  C      -7.133662     -8.334414     -0.846125
  C      -8.080750     -7.355819     -0.550378
  C     -10.270167     -4.372890      1.194264
  C      -9.782887     -3.627924      2.269986
  C      -4.668814     -4.956376      7.261204
  C      -3.294989     -5.197852      6.624101
  C      -2.291577     -4.140859      7.112697
  C      -0.836058     -4.407190      6.813516
  C      -0.275333     -5.694367      6.866285
  C       1.078614     -5.911640      6.624853
  C       1.928677     -4.829414      6.355384
  S       3.640595     -5.053403      5.945717
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  H      -4.655054     -0.948596      2.933976
  H      -4.090042     -0.077254      1.480074
  H      -5.360804     -1.317312      1.335991
  H      -3.163715     -2.190404      0.569779
  H      -2.245160     -1.512143      3.394015
  H      -1.724764     -0.716995      1.882942
  H      -1.304907     -3.634023      4.085623
  H       0.428761     -5.372701      3.804982
  H       4.787795     -7.086075      2.051094
  H       6.933628     -6.150735      2.858259
  H       7.094606     -3.743690      3.507293
  H       5.076037     -2.289344      3.326958
  H       2.928874     -3.217791      2.522011
  H       1.385835     -3.801008     -0.090820
  H      -0.332975     -2.027175      0.207062
  H      -8.945101     -3.384524      5.928389
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  H      -9.010665     -4.751617      4.800747
  H      -6.711960     -2.763343      5.253561
  H      -7.069592     -1.806112      3.164362
  H      -8.639182     -1.863372      3.991793
  H      -6.617207     -3.080524      1.176530
  H      -7.486315     -4.343376     -0.773081
  H      -9.227831     -6.751218     -3.706778
  H      -7.574655     -8.533243     -4.217600
  H      -6.208077     -9.538046     -2.389057
  H      -6.543656     -8.768849     -0.036388
  H      -8.232854     -7.030366      0.479149
  H     -11.293242     -4.752884      1.206238
  H     -10.441986     -3.419210      3.115594
  H      -5.389677     -5.715041      6.925282
  H      -5.058756     -3.967792      6.978732
  H      -4.599738     -4.999441      8.358906
  H      -2.956248     -6.187430      6.979426
  H      -2.412060     -4.028397      8.205489
  H      -2.584303     -3.175734      6.666859
  H      -0.907172     -6.555801      7.089768
  H       1.482489     -6.924750      6.650458
  H       2.883598     -5.567767      8.784811
  H       3.904393     -7.071058     10.465570
  H       5.866859     -8.491500      9.863091
  H       6.788558     -8.394921      7.545576
  H       5.737268     -6.919083      5.844913
  H       2.043334     -2.689813      6.096820
  H      -0.385430     -2.329212      6.462241
  N      -4.113773     -2.466801      4.919984
  H      -4.659862     -1.953517      5.629865
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.878886655006
  N      -3.754211     -3.460892      2.106116
  C      -3.711806     -4.455560      1.037054
  C      -3.566554     -5.856350      1.605532
  N      -4.449706     -6.028948      2.774129
  C      -5.873693     -6.176676      2.418984
  C      -6.747251     -5.658366      3.552273
  N      -6.253170     -4.357093      4.012979
  Mo     -4.321145     -3.974025      3.948027
  N      -3.358023     -5.268241      5.167523
  C      -2.880106     -6.507693      4.569856
  C      -3.967764     -7.093343      3.677600
  H      -2.613704     -7.243004      5.347562
  H      -1.959876     -6.343170      3.976792
  H      -4.812461     -7.409943      4.305298
  H      -3.615640     -7.968994      3.099714
  H      -7.778882     -5.584639      3.171974
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  H      -6.115957     -7.228346      2.176064
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  H      -2.533863     -5.985570      1.958592
  H      -3.766647     -6.622609      0.832096
  C      -4.426314     -1.046458      1.869755
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  C      -2.025530     -1.677754      2.332127
  C      -0.939729     -2.702198      2.172708
  C      -0.713434     -3.659228      3.171855
  C       0.255652     -4.649690      3.016642
  C       1.014581     -4.706585      1.841418
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  C       6.157405     -4.163142      3.159038
  C       5.035130     -3.343511      3.031593
  C       3.820979     -3.859761      2.574628
  C       0.793012     -3.764606      0.827815
  C      -0.170695     -2.771260      1.000936
  C      -8.339066     -4.145578      5.395275
  C      -7.260559     -3.438475      4.569500
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  C      -8.443581     -3.176694      2.291320
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  C      -8.109378     -4.147457      0.078458
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  S     -10.075270     -5.549100     -1.297677
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  C      -0.287950     -5.663267      6.905352
  C       1.066843     -5.869427      6.660592
  C       1.904696     -4.780954      6.376447
  S       3.615457     -4.987677      5.955663
  C       4.226573     -6.124279      7.172758
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  H      -4.646209     -0.944215      2.942010
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  H      -1.717020     -0.717428      1.889823
  H      -1.296749     -3.629795      4.094073
  H       0.438888     -5.367834      3.817097
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  H       1.388104     -3.809337     -0.085708
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  H      -7.461663     -4.337040     -0.779063
  H      -9.226962     -6.787357     -3.710184
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  H     -11.278180     -4.746362      1.181810
  H     -10.432513     -3.421017      3.099996
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  H      -2.970663     -6.180864      6.993812
  H      -2.446646     -4.036610      8.236304
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  H      -0.910531     -6.528630      7.139836
  H       1.480228     -6.878336      6.695189
  H       2.926153     -5.537992      8.801246
  H       3.951548     -7.101454     10.423955
  H       5.855614     -8.562762      9.738389
  H       6.713324     -8.448068      7.398106
  H       5.654132     -6.912617      5.754451
  H       1.996250     -2.642514      6.097893
  H      -0.434289     -2.303467      6.470371
  N      -4.117799     -2.459765      4.923310
  H      -4.663377     -1.938635      5.627580
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.879009377444
  N      -3.748842     -3.462071      2.120453
  C      -3.701814     -4.450492      1.044849
  C      -3.558066     -5.854422      1.605678
  N      -4.444363     -6.033977      2.770773
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  C      -6.744246     -5.669653      3.545091
  N      -6.249479     -4.372421      4.016567
  Mo     -4.317503     -3.985279      3.958675
  N      -3.362717     -5.287359      5.176268
  C      -2.878675     -6.519877      4.569543
  C      -3.962451     -7.102251      3.669866
  H      -2.612231     -7.260331      5.342364
  H      -1.957686     -6.347348      3.980003
  H      -4.807744     -7.425299      4.293527
  H      -3.606236     -7.973705      3.087975
  H      -7.774299     -5.590314      3.161384
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  H      -6.055055     -5.568068      1.520690
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  H      -2.838769     -4.260302      0.383017
  H      -4.605199     -4.376947      0.403001
  H      -2.526209     -5.985473      1.960366
  H      -3.756539     -6.616377      0.827490
  C      -4.408516     -1.041710      1.904245
  C      -3.341770     -2.113204      1.685233
  C      -2.010832     -1.690778      2.357415
  C      -0.929497     -2.718469      2.186705
  C      -0.703293     -3.681860      3.180385
  C       0.259767     -4.675932      3.015564
  C       1.013484     -4.729747      1.836435
  S       2.226983     -6.013070      1.621967
  C       3.719692     -5.258628      2.222595
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  C      -8.346069     -4.165845      5.385072
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  C      -7.850161     -2.490459      3.501681
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  C      -7.603599     -3.419597      1.177567
  C      -8.079486     -4.112789      0.069432
  C      -9.394317     -4.600500      0.061546
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  C      -8.653384     -7.229621     -2.910207
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  C      -0.898544     -4.386652      6.868705
  C      -0.300453     -5.656890      6.933898
  C       1.056524     -5.839737      6.683213
  C       1.872503     -4.736923      6.388344
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  H      -4.626221     -0.944277      2.977257
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  H      -5.339315     -1.298262      1.379443
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  H      -2.221424     -1.536660      3.427019
  H      -1.697619     -0.727460      1.924781
  H      -1.284153     -3.655528      4.104578
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  H       4.743576     -7.164878      2.130929
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  H       5.128502     -2.337748      3.256558
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  H       1.383599     -3.824354     -0.087447
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  H      -6.569484     -3.071298      1.192780
  H      -7.427991     -4.297236     -0.786289
  H      -9.234285     -6.790789     -3.723629
  H      -7.623903     -8.623091     -4.188936
  H      -6.252236     -9.587292     -2.340892
  H      -6.540063     -8.725345     -0.016109
  H      -8.184419     -6.933237      0.457526
  H     -11.259143     -4.708390      1.145388
  H     -10.418598     -3.408289      3.084342
  H      -5.425649     -5.781053      6.894004
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  H      -4.681231     -5.069812      8.353313
  H      -2.988300     -6.215974      6.998714
  H      -2.488572     -4.099148      8.272221
  H      -2.672239     -3.189039      6.764478
  H      -0.907288     -6.531430      7.176278
  H       1.488115     -6.840797      6.721500
  H       2.951712     -5.460026      8.809735
  H       4.007887     -7.023378     10.415378
  H       5.898647     -8.483463      9.694535
  H       6.712363     -8.371486      7.338984
  H       5.620637     -6.838558      5.712824
  H       1.922238     -2.598321      6.097389
  H      -0.510412     -2.302294      6.484363
  N      -4.114809     -2.475386      4.941858
  H      -4.661450     -1.946958      5.639434
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.879133496497
  N      -3.732883     -3.458248      2.132872
  C      -3.677730     -4.442028      1.053043
  C      -3.538003     -5.848352      1.608756
  N      -4.431464     -6.031967      2.768008
  C      -5.851265     -6.177792      2.399551
  C      -6.736079     -5.671852      3.530040
  N      -6.242574     -4.378218      4.012208
  Mo     -4.310242     -3.988767      3.966164
  N      -3.368290     -5.297343      5.186403
  C      -2.876776     -6.524185      4.574854
  C      -3.954058     -7.103826      3.665333
  H      -2.613391     -7.269022      5.344588
  H      -1.952844     -6.345320      3.991829
  H      -4.802485     -7.431596      4.282273
  H      -3.593090     -7.971959      3.081173
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  H      -3.732244     -6.607053      0.826372
  C      -4.381263     -1.032551      1.928293
  C      -3.319264     -2.108326      1.706598
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  C      -0.685806     -3.697631      3.193433
  C       0.273224     -4.694366      3.019870
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  S     -10.016539     -5.453961     -1.362009
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  C      -7.158512     -8.316050     -0.809603
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  H      -1.669805     -0.731100      1.961537
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  H       0.456453     -5.425428      3.808489
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  H      -8.605675     -1.873709      3.995565
  H      -6.550530     -3.057477      1.193483
  H      -7.404803     -4.268513     -0.798311
  H      -9.237794     -6.815377     -3.724879
  H      -7.659663     -8.681843     -4.158660
  H      -6.300977     -9.635889     -2.294838
  H      -6.570939     -8.728288      0.013704
  H      -8.182972     -6.899871      0.457708
  H     -11.243001     -4.685522      1.117424
  H     -10.406697     -3.399513      3.068450
  H      -5.448839     -5.828504      6.872788
  H      -5.166925     -4.073229      6.967785
  H      -4.732406     -5.119011      8.346890
  H      -3.007726     -6.238055      7.005542
  H      -2.538286     -4.142603      8.306780
  H      -2.727932     -3.203800      6.815276
  H      -0.915442     -6.522334      7.209754
  H       1.484432     -6.794470      6.746124
  H       2.962867     -5.428719      8.815991
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  H       5.918313     -8.472775      9.595727
  H       6.692019     -8.319281      7.228924
  H       5.574890     -6.755204      5.649589
  H       1.846844     -2.545861      6.115019
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  N      -4.111780     -2.482791      4.956565
  H      -4.659040     -1.947120      5.647682
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.879290781936
  N      -3.689553     -3.458682      2.151654
  C      -3.625159     -4.427749      1.058873
  C      -3.503589     -5.842965      1.596729
  N      -4.412294     -6.033278      2.744064
  C      -5.829261     -6.161521      2.357519
  C      -6.722408     -5.664944      3.486606
  N      -6.223510     -4.383830      3.995614
  Mo     -4.286614     -4.011530      3.971095
  N      -3.380551     -5.346408      5.188830
  C      -2.884364     -6.563385      4.562562
  C      -3.953528     -7.122415      3.630323
  H      -2.634696     -7.324283      5.321281
  H      -1.952291     -6.377757      3.994769
  H      -4.810982     -7.455662      4.231616
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  H       1.432968     -3.799609     -0.072756
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  H      -2.811952     -3.270575      6.879410
  H      -0.928416     -6.549661      7.237436
  H       1.480413     -6.758886      6.760386
  H       2.951433     -5.345981      8.829532
  H       4.081867     -6.921601     10.379733
  H       5.977170     -8.328745      9.578464
  H       6.722640     -8.157146      7.202214
  H       5.557098     -6.614829      5.637233
  H       1.728442     -2.499307      6.151776
  H      -0.706829     -2.305692      6.565753
  N      -4.088504     -2.519611      4.983888
  H      -4.637794     -1.976056      5.666562
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.879468763982
  N      -3.669462     -3.448033      2.173548
  C      -3.595813     -4.410424      1.075904
  C      -3.479082     -5.829172      1.605646
  N      -4.396211     -6.026179      2.744941
  C      -5.809918     -6.151849      2.345538
  C      -6.712008     -5.663953      3.470165
  N      -6.218013     -4.386670      3.992154
  Mo     -4.280988     -4.011733      3.985834
  N      -3.389762     -5.354762      5.204373
  C      -2.885214     -6.566152      4.573641
  C      -3.944591     -7.121336      3.627850
  H      -2.638968     -7.331837      5.328645
  H      -1.949135     -6.373143      4.015122
  H      -4.807125     -7.459533      4.218883
  H      -3.575876     -7.977843      3.031121
  H      -7.733862     -5.571024      3.070824
  H      -6.757800     -6.422896      4.277873
  H      -5.967137     -5.512277      1.467119
  H      -6.051786     -7.192158      2.058300
  H      -2.712400     -4.209870      0.445037
  H      -4.480457     -4.315308      0.410903
  H      -2.458336     -5.979902      1.983147
  H      -3.662771     -6.570878      0.805160
  C      -4.292699     -1.010798      2.008565
  C      -3.239065     -2.092959      1.780764
  C      -1.912243     -1.713234      2.483791
  C      -0.841831     -2.747097      2.277016
  C      -0.626573     -3.749567      3.232879
  C       0.323886     -4.749862      3.022537
  C       1.072108     -4.768708      1.840169
  S       2.263843     -6.062962      1.568620
  C       3.775595     -5.349440      2.175569
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  C       6.244051     -4.379533      3.094607
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  C       3.924434     -3.993232      2.494011
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  C      -8.348129     -4.204228      5.309510
  C      -7.233105     -3.477945      4.551796
  C      -7.793874     -2.478432      3.494668
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  C      -7.528056     -3.358157      1.153965
  C      -7.995997     -4.018780      0.023114
  C      -9.318575     -4.483158     -0.016671
  S      -9.950421     -5.326896     -1.446988
  C      -8.847287     -6.709648     -1.614944
  C      -8.725537     -7.281739     -2.891415
  C      -7.915628     -8.401748     -3.078942
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  C      -7.328374     -8.379329     -0.739083
  C      -8.150129     -7.270454     -0.535530
  C     -10.171181     -4.228358      1.065214
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  C      -1.058985     -4.399254      6.987516
  C      -0.388404     -5.633131      7.041193
  C       0.973296     -5.736378      6.770370
  C       1.718005     -4.587647      6.466348
  S       3.424869     -4.646538      5.985644
  C       4.154499     -5.822007      7.099052
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  H      -4.534028     -0.934993      3.077817
  H      -3.917622     -0.036241      1.661158
  H      -5.214682     -1.237859      1.455064
  H      -3.033614     -2.131880      0.695872
  H      -2.130632     -1.598237      3.556592
  H      -1.579944     -0.736830      2.095598
  H      -1.197959     -3.750604      4.163339
  H       0.499653     -5.513393      3.781569
  H       4.753808     -7.279005      2.080837
  H       6.935228     -6.418530      2.885402
  H       7.201628     -4.002056      3.455820
  H       5.254234     -2.461539      3.204449
  H       3.078016     -3.312902      2.399673
  H       1.445451     -3.792395     -0.051154
  H      -0.235876     -2.004470      0.338534
  H      -8.976144     -3.465459      5.828065
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  H      -9.000616     -4.786148      4.644665
  H      -6.702760     -2.845359      5.279550
  H      -6.964249     -1.815489      3.209100
  H      -8.558773     -1.859209      3.990340
  H      -6.490079     -3.022863      1.194747
  H      -7.338305     -4.189912     -0.830583
  H      -9.258974     -6.841467     -3.735965
  H      -7.828840     -8.837483     -4.075954
  H      -6.564057     -9.820322     -2.159962
  H      -6.783513     -8.803452      0.107057
  H      -8.248726     -6.838121      0.460056
  H     -11.203347     -4.580579      1.032891
  H     -10.371335     -3.340647      3.016886
  H      -5.509969     -5.999726      6.798714
  H      -5.283908     -4.240027      6.944475
  H      -4.872522     -5.304164      8.316061
  H      -3.056868     -6.336881      7.004981
  H      -2.676885     -4.291788      8.386133
  H      -2.881514     -3.290420      6.933953
  H      -0.946201     -6.539919      7.283718
  H       1.463909     -6.710574      6.793107
  H       2.963941     -5.316762      8.832024
  H       4.131797     -6.921394     10.324865
  H       6.005505     -8.313724      9.450664
  H       6.691787     -8.097870      7.059792
  H       5.487566     -6.526724      5.553373
  H       1.637764     -2.448643      6.175784
  H      -0.797788     -2.293947      6.604505
  N      -4.092453     -2.526089      5.008543
  H      -4.646763     -1.976817      5.682459
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.878371861933
  N      -3.637763     -3.417390      2.205426
  C      -3.547256     -4.373816      1.105386
  C      -3.436941     -5.795787      1.627762
  N      -4.369081     -6.002693      2.751679
  C      -5.777301     -6.127936      2.329179
  C      -6.693706     -5.653287      3.445744
  N      -6.216664     -4.373671      3.977206
  Mo     -4.281051     -3.995189      4.005002
  N      -3.410700     -5.343906      5.231113
  C      -2.892618     -6.552421      4.602549
  C      -3.931026     -7.105440      3.633056
  H      -2.653594     -7.320068      5.357688
  H      -1.947301     -6.351029      4.062962
  H      -4.804344     -7.448224      4.204799
  H      -3.549589     -7.956384      3.037391
  H      -7.711090     -5.568631      3.032330
  H      -6.742036     -6.415053      4.249781
  H      -5.920329     -5.482057      1.453739
  H      -6.014541     -7.165847      2.032046
  H      -2.654440     -4.171006      0.488508
  H      -4.421989     -4.275275      0.427260
  H      -2.421562     -5.948722      2.019119
  H      -3.607678     -6.532269      0.819798
  C      -4.257639     -0.983505      2.043628
  C      -3.199601     -2.061945      1.824475
  C      -1.878386     -1.686293      2.544263
  C      -0.808840     -2.721816      2.340090
  C      -0.600206     -3.732835      3.286676
  C       0.353570     -4.730025      3.074630
  C       1.107508     -4.742203      1.896260
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  C       3.821176     -5.353924      2.183674
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  C       0.901742     -3.743104      0.934172
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  C      -8.367251     -4.202482      5.262558
  C      -7.243568     -3.470666      4.525111
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  C      -7.943940     -4.026616     -0.007913
  C      -9.268184     -4.484308     -0.067039
  S      -9.880734     -5.323669     -1.509060
  C      -8.825929     -6.751941     -1.611617
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  C      -7.913788     -8.511577     -3.008489
  C      -7.279620     -9.078184     -1.900106
  C      -7.423594     -8.475383     -0.647193
  C      -8.196228     -7.324026     -0.496573
  C     -10.133625     -4.220941      1.002263
  C      -9.671797     -3.529988      2.123647
  C      -4.927957     -5.246634      7.212818
  C      -3.487077     -5.357827      6.700112
  C      -2.607850     -4.276845      7.352047
  C      -1.133904     -4.379600      7.052425
  C      -0.446422     -5.603950      7.101783
  C       0.913574     -5.688959      6.818287
  C       1.639103     -4.530400      6.505738
  S       3.334223     -4.569852      5.985721
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  H      -4.514788     -0.919810      3.110478
  H      -3.881247     -0.004152      1.712432
  H      -5.170466     -1.209404      1.473861
  H      -2.980133     -2.098124      0.741947
  H      -2.106985     -1.577578      3.615575
  H      -1.541674     -0.708492      2.164623
  H      -1.177770     -3.740146      4.212374
  H       0.521483     -5.500415      3.827449
  H       4.779261     -7.289717      2.031822
  H       6.989928     -6.460602      2.782128
  H       7.296235     -4.055281      3.380229
  H       5.357645     -2.493567      3.206424
  H       3.149500     -3.315170      2.456754
  H       1.488894     -3.751561      0.014485
  H      -0.190471     -1.964964      0.411115
  H      -9.006354     -3.473658      5.781455
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  H      -9.008952     -4.782137      4.585139
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  H      -6.957453     -1.804758      3.184393
  H      -8.561062     -1.851711      3.945190
  H      -6.450904     -3.025392      1.177955
  H      -7.272604     -4.204491     -0.849756
  H      -9.152657     -6.901392     -3.744954
  H      -7.805989     -8.968171     -3.994069
  H      -6.676536     -9.980142     -2.012149
  H      -6.938418     -8.909668      0.229291
  H      -8.314963     -6.867643      0.486880
  H     -11.166749     -4.569455      0.955374
  H     -10.358001     -3.331226      2.949661
  H      -5.559857     -6.026160      6.764684
  H      -5.354850     -4.269986      6.941674
  H      -4.965475     -5.348045      8.308257
  H      -3.102844     -6.341161      7.024294
  H      -2.764126     -4.318442      8.444757
  H      -2.973543     -3.295047      7.013268
  H      -0.986836     -6.519417      7.351082
  H       1.418587     -6.656135      6.838909
  H       2.969259     -5.349143      8.823829
  H       4.178382     -7.018786     10.204355
  H       6.008313     -8.388842      9.206147
  H       6.607899     -8.079596      6.802392
  H       5.359461     -6.441477      5.406591
  H       1.532633     -2.390890      6.231046
  H      -0.905726     -2.269371      6.676970
  N      -4.119001     -2.516008      5.036988
  H      -4.683000     -1.961284      5.698696
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.880000933851
  N      -3.617561     -3.431539      2.244233
  C      -3.520640     -4.386748      1.144069
  C      -3.423385     -5.810161      1.664768
  N      -4.367455     -6.014946      2.778777
  C      -5.772029     -6.133151      2.340635
  C      -6.697369     -5.657142      3.448329
  N      -6.222537     -4.379064      3.984969
  Mo     -4.285402     -4.009892      4.036418
  N      -3.441471     -5.365895      5.272217
  C      -2.916131     -6.572909      4.645942
  C      -3.942636     -7.122198      3.661614
  H      -2.685169     -7.342543      5.401576
  H      -1.964431     -6.368810      4.118812
  H      -4.823609     -7.464914      4.221381
  H      -3.555676     -7.971779      3.067911
  H      -7.710714     -5.571134      3.025367
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  H      -3.589708     -6.544074      0.853561
  C      -4.216831     -0.993836      2.086224
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  C      -1.843818     -1.717647      2.597902
  C      -0.780858     -2.759931      2.389038
  C      -0.579022     -3.778310      3.328421
  C       0.365273     -4.782273      3.108165
  C       1.116455     -4.795914      1.929086
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  C       6.169326     -5.901593      2.610229
  C       6.367220     -4.564978      2.970462
  C       5.288385     -3.680075      2.926007
  C       4.023420     -4.115702      2.528891
  C       0.919128     -3.788274      0.973757
  C      -0.013692     -2.780722      1.212215
  C      -8.385914     -4.207989      5.247105
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  C      -7.783381     -2.466560      3.460908
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  C      -7.912039     -3.994505     -0.020546
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  C       0.857403     -5.613387      6.867183
  C       1.545457     -4.437329      6.534449
  S       3.228280     -4.428938      5.975185
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  H      -1.153789     -3.786361      4.255066
  H       0.525215     -5.560244      3.854188
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  H       5.425420     -2.635868      3.213064
  H       3.185750     -3.418051      2.516315
  H       1.502824     -3.797772      0.051841
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  H      -7.234861     -4.164080     -0.859547
  H      -9.154864     -6.909610     -3.763935
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  H      -2.858819     -4.359593      8.504511
  H      -3.089124     -3.321359      7.087816
  H      -1.013226     -6.492178      7.427843
  H       1.390078     -6.565789      6.890290
  H       3.015022     -5.232455      8.823314
  H       4.304822     -6.905699     10.124217
  H       6.088906     -8.255215      9.020325
  H       6.560780     -7.921791      6.591316
  H       5.230376     -6.280350      5.276278
  H       1.376975     -2.303813      6.247253
  H      -1.059578     -2.246831      6.721512
  N      -4.130213     -2.533050      5.071271
  H      -4.697198     -1.965110      5.718882
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.880217177522
  N      -3.602626     -3.453392      2.287272
  C      -3.502334     -4.408459      1.187831
  C      -3.420763     -5.832978      1.707671
  N      -4.376349     -6.033191      2.812297
  C      -5.777588     -6.141835      2.359062
  C      -6.710486     -5.661579      3.457330
  N      -6.235858     -4.384881      3.997414
  Mo     -4.296713     -4.029552      4.072687
  N      -3.481162     -5.393555      5.318298
  C      -2.950586     -6.600330      4.695012
  C      -3.966067     -7.145234      3.696766
  H      -2.727999     -7.371456      5.451642
  H      -1.992744     -6.395048      4.179712
  H      -4.854823     -7.486261      4.244977
  H      -3.575027     -7.994269      3.105393
  H      -7.719749     -5.573794      3.024792
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  H      -5.892296     -5.491757      1.483098
  H      -6.020872     -7.175771      2.053895
  H      -2.594664     -4.217918      0.588892
  H      -4.361864     -4.297586      0.491986
  H      -2.415283     -6.001215      2.118020
  H      -3.584443     -6.564480      0.893733
  C      -4.177877     -1.012003      2.131856
  C      -3.134558     -2.104821      1.918255
  C      -1.811228     -1.759635      2.653472
  C      -0.755850     -2.809926      2.439420
  C      -0.562367     -3.835920      3.370998
  C       0.369125     -4.848417      3.142030
  C       1.117295     -4.866150      1.963152
  S       2.232915     -6.221064      1.662530
  C       3.817178     -5.593103      2.176789
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  C       6.164735     -6.085667      2.525069
  C       6.391187     -4.768009      2.935426
  C       5.323172     -3.869155      2.961529
  C       4.041350     -4.272099      2.584286
  C       0.931530     -3.849524      1.014400
  C       0.010957     -2.832186      1.261117
  C      -8.410224     -4.211517      5.238106
  C      -7.266393     -3.479176      4.533980
  C      -7.783187     -2.461127      3.469458
  C      -8.308404     -3.088113      2.211818
  C      -7.445362     -3.306341      1.123284
  C      -7.882118     -3.955850     -0.026486
  C      -9.200869     -4.425508     -0.109597
  S      -9.776973     -5.253609     -1.573453
  C      -8.686600     -6.655418     -1.677006
  C      -8.605242     -7.315230     -2.913707
  C      -7.818858     -8.458812     -3.047352
  C      -7.090185     -8.949989     -1.961258
  C      -7.162534     -8.285265     -0.733624
  C      -7.958185     -7.149356     -0.585006
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  C      -5.074359     -5.384639      7.242207
  C      -3.612551     -5.430349      6.783494
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  C      -1.323811     -4.339904      7.164194
  C      -0.563284     -5.520283      7.224742
  C       0.792506     -5.532289      6.905889
  C       1.436628     -4.340007      6.541778
  S       3.099916     -4.280949      5.929590
  C       3.992879     -5.488844      6.874017
  C       3.831430     -5.659309      8.256434
  C       4.621241     -6.586102      8.935424
  C       5.590900     -7.331155      8.255147
  C       5.759630     -7.147058      6.880465
  C       4.958926     -6.239171      6.186419
  C       0.702645     -3.148354      6.512944
  C      -0.660583     -3.157511      6.807160
  H      -4.450806     -0.956907      3.195378
  H      -3.782608     -0.034404      1.818234
  H      -5.084796     -1.219019      1.545100
  H      -2.903064     -2.139205      0.838099
  H      -2.046191     -1.662021      3.724442
  H      -1.455053     -0.782712      2.290118
  H      -1.132796     -3.843999      4.298844
  H       0.518337     -5.634156      3.880595
  H       4.716670     -7.533742      1.839749
  H       6.987891     -6.802642      2.504300
  H       7.389577     -4.449701      3.238185
  H       5.482776     -2.840001      3.288445
  H       3.212476     -3.565052      2.629483
  H       1.511355     -3.861960      0.090026
  H      -0.126791     -2.043791      0.516340
  H      -9.055903     -3.488708      5.757157
  H      -8.017188     -4.913515      5.987253
  H      -9.042030     -4.775930      4.538886
  H      -6.763117     -2.863430      5.294245
  H      -6.944374     -1.795785      3.217748
  H      -8.561713     -1.845854      3.948248
  H      -6.412116     -2.959536      1.194783
  H      -7.198666     -4.113909     -0.862795
  H      -9.155559     -6.924127     -3.771940
  H      -7.765697     -8.961911     -4.014628
  H      -6.469700     -9.840225     -2.071765
  H      -6.603366     -8.657923      0.126961
  H      -8.018795     -6.643355      0.379559
  H     -11.107551     -4.562165      0.892292
  H     -10.334937     -3.343267      2.917705
  H      -5.657804     -6.181828      6.761076
  H      -5.530246     -4.423464      6.962523
  H      -5.151476     -5.498294      8.334512
  H      -3.195637     -6.399713      7.109017
  H      -2.957720     -4.397014      8.563442
  H      -3.216320     -3.352579      7.157716
  H      -1.041165     -6.460158      7.508990
  H       1.355521     -6.467473      6.934389
  H       3.089776     -5.067216      8.793839
  H       4.486613     -6.717069     10.010916
  H       6.207838     -8.051476      8.794059
  H       6.508228     -7.726395      6.336625
  H       5.069760     -6.108675      5.107064
  H       1.198493     -2.217020      6.232059
  H      -1.231500     -2.228045      6.748995
  N      -4.145646     -2.554619      5.109122
  H      -4.714897     -1.972063      5.741438
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.880328883027
  N      -3.607530     -3.464836      2.290958
  C      -3.506925     -4.424391      1.195103
  C      -3.424993     -5.846363      1.720906
  N      -4.381425     -6.042659      2.825438
  C      -5.782134     -6.154161      2.371664
  C      -6.716494     -5.669261      3.467075
  N      -6.242440     -4.389569      4.001613
  Mo     -4.303633     -4.033690      4.078201
  N      -3.489343     -5.392555      5.330618
  C      -2.956245     -6.600614      4.711900
  C      -3.970199     -7.150489      3.714599
  H      -2.733632     -7.368331      5.471994
  H      -1.998041     -6.395758      4.197013
  H      -4.858816     -7.490801      4.263601
  H      -3.577347     -8.001089      3.126685
  H      -7.725298     -5.582641      3.032289
  H      -6.783270     -6.426840      4.273309
  H      -5.897624     -5.508050      1.492727
  H      -6.023879     -7.189955      2.070675
  H      -2.599066     -4.236319      0.595628
  H      -4.365934     -4.316381      0.498349
  H      -2.419596     -6.012470      2.132307
  H      -3.588661     -6.581217      0.909780
  C      -4.179263     -1.023040      2.131147
  C      -3.138153     -2.118112      1.917049
  C      -1.811842     -1.772788      2.646675
  C      -0.757957     -2.824678      2.432886
  C      -0.562620     -3.847205      3.368620
  C       0.365357     -4.862719      3.140706
  C       1.109853     -4.886439      1.958953
  S       2.218334     -6.246897      1.657806
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  C       5.342489     -3.891498      2.865445
  C       4.054167     -4.289957      2.505307
  C       0.923759     -3.872937      1.007296
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  C      -8.413665     -4.219618      5.248739
  C      -7.272045     -3.485361      4.542455
  C      -7.791980     -2.466059      3.480991
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  C      -7.455001     -3.291853      1.129356
  C      -7.889057     -3.938867     -0.022611
  C      -9.201511     -4.426718     -0.101149
  S      -9.772766     -5.260015     -1.563738
  C      -8.651667     -6.635906     -1.683183
  C      -8.573443     -7.293768     -2.920975
  C      -7.759110     -8.416180     -3.067393
  C      -6.999508     -8.886661     -1.993274
  C      -7.069546     -8.223394     -0.764701
  C      -7.893205     -7.109520     -0.602699
  C     -10.078280     -4.212875      0.969264
  C      -9.641159     -3.536462      2.109362
  C      -5.090314     -5.381862      7.248767
  C      -3.626646     -5.427199      6.795870
  C      -2.819499     -4.316531      7.489568
  C      -1.342814     -4.328413      7.185706
  C      -0.575462     -5.504262      7.249533
  C       0.781670     -5.508175      6.935996
  C       1.419951     -4.311351      6.574851
  S       3.082693     -4.240132      5.964231
  C       3.979518     -5.459125      6.889161
  C       3.838215     -5.633326      8.273498
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  H      -4.448978     -0.965311      3.195276
  H      -3.783101     -0.046686      1.814426
  H      -5.088286     -1.230014      1.547676
  H      -2.910219     -2.155090      0.836310
  H      -2.043225     -1.671947      3.718214
  H      -1.455980     -0.797318      2.279096
  H      -1.131495     -3.849912      4.298026
  H       0.515937     -5.645312      3.882462
  H       4.682374     -7.586036      1.881159
  H       6.964902     -6.863424      2.514599
  H       7.401141     -4.490237      3.160371
  H       5.516988     -2.853509      3.154684
  H       3.235043     -3.570563      2.527024
  H       1.500855     -3.890357      0.081304
  H      -0.132811     -2.066165      0.505960
  H      -9.057352     -3.497146      5.770712
  H      -8.017609     -4.922205      5.995653
  H      -9.047588     -4.782915      4.550531
  H      -6.767271     -2.870485      5.302435
  H      -6.955308     -1.797426      3.231277
  H      -8.572281     -1.854629      3.961988
  H      -6.425957     -2.932680      1.198049
  H      -7.207070     -4.084570     -0.862275
  H      -9.147587     -6.917429     -3.770192
  H      -7.707811     -8.917792     -4.035530
  H      -6.356949     -9.759779     -2.113879
  H      -6.485581     -8.580175      0.086224
  H      -7.950278     -6.604311      0.362614
  H     -11.099546     -4.600825      0.910895
  H     -10.334825     -3.378748      2.937844
  H      -5.671079     -6.180061      6.766037
  H      -5.545817     -4.421204      6.966823
  H      -5.171137     -5.495402      8.340856
  H      -3.211055     -6.396274      7.124432
  H      -2.982157     -4.396740      8.578858
  H      -3.238687     -3.348267      7.175592
  H      -1.048807     -6.447153      7.532060
  H       1.349665     -6.440125      6.966593
  H       3.109808     -5.037619      8.824932
  H       4.512100     -6.703604     10.013271
  H       6.203359     -8.046384      8.764162
  H       6.468006     -7.714681      6.304079
  H       5.023471     -6.080940      5.102645
  H       1.170032     -2.189945      6.264679
  H      -1.262029     -2.216475      6.772060
  N      -4.152883     -2.554353      5.108470
  H      -4.720053     -1.967149      5.738102
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.877599422103
  N      -3.569456     -3.471070      2.340420
  C      -3.470600     -4.403224      1.217169
  C      -3.416061     -5.837175      1.710952
  N      -4.392563     -6.039340      2.801708
  C      -5.787274     -6.114258      2.329947
  C      -6.736878     -5.635930      3.423640
  N      -6.236166     -4.380412      3.995794
  Mo     -4.293809     -4.065540      4.103095
  N      -3.513917     -5.456090      5.341908
  C      -2.991014     -6.652871      4.694899
  C      -4.005665     -7.166548      3.673824
  H      -2.788238     -7.444866      5.435313
  H      -2.026651     -6.448159      4.191731
  H      -4.902611     -7.510750      4.208068
  H      -3.616196     -8.009050      3.069233
  H      -7.738220     -5.515984      2.974832
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  H      -5.886848     -5.441281      1.462642
  H      -6.039720     -7.140166      1.999190
  H      -2.554101     -4.211979      0.632364
  H      -4.320359     -4.264762      0.515866
  H      -2.418110     -6.026215      2.128770
  H      -3.583136     -6.551924      0.882188
  C      -4.100959     -1.009761      2.262072
  C      -3.076502     -2.117376      2.021429
  C      -1.761351     -1.819974      2.781032
  C      -0.713199     -2.864635      2.534119
  C      -0.536916     -3.931503      3.431627
  C       0.390714     -4.945071      3.159781
  C       1.153404     -4.900208      1.979886
  S       2.285785     -6.215344      1.589333
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  C       6.427688     -4.759542      2.900900
  C       5.341163     -3.888256      2.999107
  C       4.060518     -4.292664      2.616592
  C       0.982092     -3.839275      1.081686
  C       0.060829     -2.834000      1.366597
  C      -8.433560     -4.109165      5.221763
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  C      -7.630104     -2.409716      3.453144
  C      -8.120935     -3.028261      2.182831
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  C      -7.582060     -3.997043      0.017863
  C      -8.927268     -4.359389     -0.160674
  S      -9.483305     -5.176272     -1.632209
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  C      -7.349226     -9.220742     -1.883334
  C      -7.414943     -8.571913     -0.650385
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  C      -2.888225     -4.396884      7.533499
  C      -1.417961     -4.344724      7.240681
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  C       0.756353     -5.417470      6.964668
  C       1.327778     -4.188170      6.610726
  S       2.960167     -4.018827      5.960878
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  H      -4.389601     -0.979635      3.320883
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  H      -1.122847     -3.955721      4.362884
  H       0.537744     -5.767630      3.861346
  H       4.795672     -7.488090      1.658433
  H       7.061601     -6.752271      2.342547
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  H       3.216704     -3.610495      2.726522
  H       1.574400     -3.805238      0.166350
  H      -0.064668     -2.009196      0.660078
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  H      -6.846163     -4.233989     -0.749644
  H      -8.965336     -6.893731     -3.789435
  H      -7.870958     -9.105328     -3.980705
  H      -6.857767    -10.190709     -1.969807
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  H     -10.889069     -4.270621      0.677428
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  H      -5.697686     -6.290378      6.784650
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  H      -3.239919     -6.484803      7.128089
  H      -3.060321     -4.513390      8.618012
  H      -3.324039     -3.431792      7.235102
  H      -1.027502     -6.450999      7.558366
  H       1.369162     -6.320007      6.981489
  H       2.958792     -5.065518      8.702936
  H       4.361784     -6.821828      9.772218
  H       6.086630     -8.024740      8.438168
  H       6.393045     -7.479804      6.024235
  H       4.960068     -5.768741      4.939353
  H       0.978683     -2.078682      6.322631
  H      -1.444169     -2.228695      6.851445
  N      -4.130294     -2.603158      5.161742
  H      -4.694774     -2.012785      5.788863
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.879023905257
  N      -3.555690     -3.512541      2.357323
  C      -3.449287     -4.457321      1.245396
  C      -3.396573     -5.885576      1.755358
  N      -4.380037     -6.077265      2.841349
  C      -5.770853     -6.159644      2.359885
  C      -6.728838     -5.670273      3.440251
  N      -6.234565     -4.407920      4.001922
  Mo     -4.293258     -4.088300      4.122258
  N      -3.520942     -5.465184      5.381132
  C      -2.990830     -6.667399      4.750206
  C      -3.997292     -7.194514      3.728236
  H      -2.789901     -7.450338      5.500732
  H      -2.024138     -6.464826      4.250681
  H      -4.897143     -7.534631      4.260194
  H      -3.602020     -8.042572      3.135515
  H      -7.726996     -5.556888      2.983057
  H      -6.832127     -6.437763      4.235968
  H      -5.864435     -5.497180      1.484446
  H      -6.019204     -7.189719      2.039065
  H      -2.529227     -4.272407      0.664112
  H      -4.294439     -4.327463      0.536925
  H      -2.401207     -6.069167      2.181730
  H      -3.557761     -6.609402      0.933213
  C      -4.077034     -1.049724      2.253358
  C      -3.056491     -2.163819      2.026171
  C      -1.741075     -1.864224      2.785108
  C      -0.695081     -2.914746      2.550020
  C      -0.522559     -3.971551      3.459457
  C       0.401025     -4.990754      3.201214
  C       1.165526     -4.963701      2.023156
  S       2.289257     -6.292470      1.655508
  C       3.868537     -5.658287      2.162992
  C       4.951185     -6.557066      2.106094
  C       6.229621     -6.135707      2.472699
  C       6.446394     -4.821524      2.899621
  C       5.368315     -3.936556      2.961926
  C       4.083184     -4.345062      2.599166
  C       0.999647     -3.913241      1.111452
  C       0.081236     -2.900647      1.383084
  C      -8.432734     -4.159261      5.227448
  C      -7.237184     -3.479649      4.549013
  C      -7.645525     -2.435745      3.476566
  C      -8.143810     -3.037276      2.200224
  C      -7.229898     -3.314936      1.175339
  C      -7.626076     -3.937322     -0.000093
  C      -8.966990     -4.321317     -0.164603
  S      -9.532912     -5.109044     -1.648952
  C      -8.641088     -6.643554     -1.724684
  C      -8.550786     -7.241681     -2.992605
  C      -7.913626     -8.473035     -3.138103
  C      -7.349627     -9.117074     -2.031739
  C      -7.438271     -8.518185     -0.775106
  C      -8.084527     -7.291412     -0.610596
  C      -9.900441     -4.028389      0.835190
  C      -9.486429     -3.380804      1.998885
  C      -5.140736     -5.486172      7.302362
  C      -3.676562     -5.509658      6.848328
  C      -2.910165     -4.378198      7.560757
  C      -1.442021     -4.314815      7.256498
  C      -0.608146     -5.444279      7.308604
  C       0.740039     -5.370661      6.970466
  C       1.295801     -4.140263      6.593682
  S       2.916967     -3.960418      5.917756
  C       3.868842     -5.220155      6.717555
  C       3.793215     -5.444537      8.100425
  C       4.609765     -6.408173      8.690408
  C       5.518929     -7.132152      7.912948
  C       5.601616     -6.897528      6.539086
  C       4.771701     -5.953667      5.931541
  C       0.491369     -2.995232      6.585519
  C      -0.862389     -3.094757      6.901481
  H      -4.368443     -1.009121      3.311062
  H      -3.648157     -0.076801      1.966695
  H      -4.978186     -1.219686      1.646562
  H      -2.813940     -2.170842      0.948766
  H      -1.986297     -1.796259      3.857019
  H      -1.365926     -0.880982      2.455303
  H      -1.108823     -3.983429      4.389217
  H       0.543917     -5.805020      3.912694
  H       4.786260     -7.585353      1.777922
  H       7.060120     -6.842447      2.426310
  H       7.445268     -4.494595      3.191525
  H       5.519551     -2.912951      3.309827
  H       3.246200     -3.650801      2.680304
  H       1.593509     -3.892783      0.196695
  H      -0.040297     -2.083648      0.666855
  H      -9.038722     -3.394921      5.734942
  H      -8.093057     -4.883283      5.981103
  H      -9.084099     -4.684399      4.515911
  H      -6.720233     -2.894249      5.324396
  H      -6.745491     -1.839508      3.270469
  H      -8.401198     -1.760016      3.909335
  H      -6.184772     -3.040503      1.314298
  H      -6.900204     -4.139567     -0.787148
  H      -8.972163     -6.736075     -3.864041
  H      -7.848405     -8.925354     -4.129100
  H      -6.844557    -10.076595     -2.150422
  H      -7.005093     -9.015025      0.096533
  H      -8.153939     -6.842996      0.380250
  H     -10.916764     -4.303205      0.712391
  H     -10.222087     -3.150306      2.772347
  H      -5.706311     -6.298155      6.822940
  H      -5.609009     -4.531228      7.021402
  H      -5.216002     -5.603078      8.393683
  H      -3.248426     -6.472937      7.179162
  H      -3.075661     -4.489071      8.646798
  H      -3.357228     -3.419567      7.258060
  H      -1.027571     -6.413012      7.596641
  H       1.360908     -6.267589      6.991621
  H       3.092654     -4.865601      8.705874
  H       4.545713     -6.585939      9.765573
  H       6.160532     -7.880909      8.380732
  H       6.305357     -7.464638      5.926524
  H       4.820429     -5.789812      4.854397
  H       0.922863     -2.037574      6.285464
  H      -1.492571     -2.204302      6.842874
  N      -4.138420     -2.614493      5.165809
  H      -4.706320     -2.013427      5.779452
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.880456205909
  N      -3.562456     -3.497951      2.345818
  C      -3.454473     -4.450396      1.241273
  C      -3.394455     -5.875464      1.760729
  N      -4.375032     -6.065194      2.848743
  C      -5.766260     -6.158294      2.369839
  C      -6.722790     -5.666081      3.448416
  N      -6.235587     -4.397505      3.999911
  Mo     -4.295357     -4.066238      4.115190
  N      -3.513138     -5.432594      5.379049
  C      -2.981707     -6.639532      4.758456
  C      -3.988008     -7.175766      3.742752
  H      -2.778366     -7.415765      5.515350
  H      -2.015726     -6.439579      4.256445
  H      -4.886586     -7.513108      4.278336
  H      -3.591983     -8.027400      3.156318
  H      -7.721594     -5.559911      2.992574
  H      -6.820918     -6.428217      4.249233
  H      -5.863459     -5.503575      1.490723
  H      -6.010785     -7.191425      2.057103
  H      -2.536314     -4.265828      0.656778
  H      -4.301558     -4.329198      0.533354
  H      -2.397744     -6.051730      2.187380
  H      -3.553103     -6.605268      0.943499
  C      -4.089072     -1.037181      2.219423
  C      -3.066829     -2.151416      2.002175
  C      -1.750859     -1.839837      2.756623
  C      -0.703668     -2.892310      2.533617
  C      -0.527530     -3.936505      3.455698
  C       0.399374     -4.955675      3.212943
  C       1.161525     -4.944399      2.034184
  S       2.292692     -6.272890      1.687246
  C       3.875477     -5.612181      2.150106
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  C       5.371974     -3.860659      2.888943
  C       4.083748     -4.290572      2.563855
  C       0.990390     -3.907990      1.107004
  C       0.071405     -2.892842      1.365435
  C      -8.426643     -4.171753      5.230340
  C      -7.248893     -3.475891      4.539391
  C      -7.693814     -2.446862      3.463235
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  C      -7.309728     -3.328079      1.151165
  C      -7.722309     -3.964017     -0.012751
  C      -9.057532     -4.377049     -0.144167
  S      -9.636008     -5.185110     -1.614248
  C      -8.664496     -6.669191     -1.715098
  C      -8.578036     -7.271915     -2.980834
  C      -7.877084     -8.466956     -3.137491
  C      -7.243395     -9.067454     -2.044919
  C      -7.327966     -8.463280     -0.789711
  C      -8.039313     -7.275032     -0.614707
  C      -9.971979     -4.099635      0.878049
  C      -9.545324     -3.436023      2.028957
  C      -5.118958     -5.417695      7.305873
  C      -3.656947     -5.458684      6.846027
  C      -2.871324     -4.328501      7.537628
  C      -1.401325     -4.295624      7.228831
  C      -0.595519     -5.444739      7.283317
  C       0.755659     -5.403881      6.952920
  C       1.345673     -4.187724      6.582065
  S       2.987507     -4.055120      5.941886
  C       3.885529     -5.331661      6.779748
  C       3.770116     -5.544001      8.161741
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  C       0.568426     -3.023652      6.565515
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  H      -4.378060     -0.987659      3.277693
  H      -3.663116     -0.066069      1.923334
  H      -4.991043     -1.214006      1.616310
  H      -2.824536     -2.169422      0.924648
  H      -1.994816     -1.759196      3.827665
  H      -1.379031     -0.859952      2.414393
  H      -1.113646     -3.939805      4.382887
  H       0.545449     -5.757527      3.938295
  H       4.808246     -7.531090      1.764352
  H       7.087668     -6.750703      2.344138
  H       7.461459     -4.389432      3.072017
  H       5.518854     -2.830673      3.219446
  H       3.240509     -3.605265      2.653949
  H       1.583260     -3.899667      0.191297
  H      -0.052529     -2.085972      0.638206
  H      -9.046012     -3.416641      5.735397
  H      -8.067901     -4.882316      5.988072
  H      -9.071136     -4.716153      4.526951
  H      -6.737194     -2.875336      5.306523
  H      -6.811083     -1.832008      3.237426
  H      -8.455611     -1.785362      3.907076
  H      -6.266790     -3.031669      1.264105
  H      -7.011815     -4.155681     -0.817132
  H      -9.052723     -6.797385     -3.842150
  H      -7.815758     -8.923691     -4.126809
  H      -6.687512     -9.997257     -2.172690
  H      -6.840709     -8.925616      0.072007
  H      -8.106053     -6.821233      0.373840
  H     -10.994199     -4.406195      0.779977
  H     -10.267361     -3.218633      2.819002
  H      -5.693868     -6.229808      6.838086
  H      -5.581072     -4.462406      7.016032
  H      -5.190523     -5.521185      8.398918
  H      -3.235776     -6.422103      7.185204
  H      -3.032569     -4.420532      8.626095
  H      -3.307317     -3.367855      7.224321
  H      -1.038434     -6.402769      7.569495
  H       1.353921     -6.315690      6.977139
  H       3.070814     -4.942984      8.745990
  H       4.450504     -6.690680      9.853168
  H       6.065977     -8.039630      8.519670
  H       6.281134     -7.645951      6.066111
  H       4.866049     -5.940052      4.947563
  H       1.025757     -2.075778      6.273531
  H      -1.397917     -2.183809      6.813359
  N      -4.145848     -2.586735      5.150676
  H      -4.716882     -1.989068      5.765304
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.881265709720
  N      -3.586129     -3.471077      2.331652
  C      -3.487622     -4.430198      1.234029
  C      -3.411327     -5.851757      1.760980
  N      -4.376143     -6.043545      2.860334
  C      -5.771814     -6.151112      2.395756
  C      -6.718451     -5.660582      3.479299
  N      -6.239941     -4.383205      4.014010
  Mo     -4.301557     -4.033159      4.113518
  N      -3.493528     -5.386555      5.374529
  C      -2.961373     -6.596211      4.758552
  C      -3.972137     -7.146852      3.756724
  H      -2.744204     -7.363848      5.520286
  H      -2.001297     -6.393542      4.246605
  H      -4.863956     -7.485029      4.302413
  H      -3.576226     -7.999758      3.173325
  H      -7.721027     -5.567154      3.030350
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  H      -5.880502     -5.504206      1.514401
  H      -6.013202     -7.187406      2.093600
  H      -2.578296     -4.245247      0.635893
  H      -4.344605     -4.318939      0.535842
  H      -2.408369     -6.018918      2.177093
  H      -3.573921     -6.586994      0.949592
  C      -4.112865     -1.014335      2.186914
  C      -3.092540     -2.129302      1.969765
  C      -1.765906     -1.811984      2.706278
  C      -0.726941     -2.874563      2.485315
  C      -0.544835     -3.906979      3.416171
  C       0.375574     -4.931162      3.181436
  C       1.122937     -4.945688      1.996419
  S       2.236085     -6.294704      1.669016
  C       3.825780     -5.668829      2.159547
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  C       6.182525     -6.164349      2.454905
  C       6.415208     -4.850705      2.875769
  C       5.346189     -3.954857      2.937820
  C       4.055917     -4.353972      2.582587
  C       0.945678     -3.922902      1.054508
  C       0.036234     -2.897749      1.307729
  C      -8.420528     -4.184837      5.255102
  C      -7.264325     -3.470700      4.549584
  C      -7.748539     -2.458562      3.469360
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  C      -7.376784     -3.338270      1.147546
  C      -7.794359     -3.994618     -0.004765
  C      -9.117288     -4.450621     -0.108907
  S      -9.691571     -5.283433     -1.568954
  C      -8.612996     -6.690293     -1.704750
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  C      -7.912706     -7.243048     -0.622344
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  C      -5.101584     -5.396691      7.292815
  C      -3.637120     -5.417346      6.840514
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  C      -0.583376     -5.399963      7.271241
  C       0.772118     -5.354844      6.957729
  C       1.371882     -4.131258      6.626721
  S       3.028745     -3.990565      6.022881
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  H      -4.388683     -0.958666      3.249054
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  H      -1.394527     -0.838685      2.347081
  H      -1.119061     -3.898886      4.345768
  H       0.523165     -5.720287      3.919372
  H       4.722248     -7.605366      1.781171
  H       7.005594     -6.879935      2.408259
  H       7.418821     -4.533419      3.161654
  H       5.510704     -2.929895      3.275521
  H       3.227542     -3.649010      2.654817
  H       1.526686     -3.934259      0.131027
  H      -0.092565     -2.101721      0.569448
  H      -9.052527     -3.444297      5.765894
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  H      -6.888640     -1.817403      3.228011
  H      -8.523020     -1.818593      3.922565
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  H      -7.093446     -4.169250     -0.822291
  H      -9.045758     -6.853593     -3.819055
  H      -7.665843     -8.887830     -4.133952
  H      -6.410245     -9.867245     -2.210823
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  H      -7.987725     -6.788556      0.365602
  H     -11.039930     -4.552350      0.857424
  H     -10.303972     -3.317983      2.876327
  H      -5.666399     -6.211525      6.818091
  H      -5.575330     -4.446373      7.005925
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  H      -3.207032     -6.378373      7.174408
  H      -3.026193     -4.376730      8.625065
  H      -3.303363     -3.326819      7.226615
  H      -1.028098     -6.363613      7.531390
  H       1.367628     -6.268940      6.967996
  H       3.077933     -5.039929      8.782039
  H       4.427615     -6.862282      9.793153
  H       6.039257     -8.154007      8.395598
  H       6.276547     -7.620259      5.970186
  H       4.887124     -5.834164      4.944569
  H       1.063674     -2.009209      6.382537
  H      -1.370450     -2.124722      6.880824
  N      -4.154185     -2.548142      5.138054
  H      -4.725387     -1.950704      5.753864
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.881609263621
  N      -3.578431     -3.462498      2.364853
  C      -3.473157     -4.418413      1.265414
  C      -3.411781     -5.842730      1.787493
  N      -4.390287     -6.032484      2.874859
  C      -5.781347     -6.129312      2.393698
  C      -6.735633     -5.638822      3.469896
  N      -6.256248     -4.366407      4.014993
  Mo     -4.316693     -4.028524      4.136837
  N      -3.531071     -5.392349      5.400341
  C      -3.001325     -6.603501      4.785005
  C      -4.005080     -7.142903      3.770970
  H      -2.796219     -7.375806      5.545463
  H      -2.034985     -6.404697      4.283429
  H      -4.905357     -7.476034      4.305574
  H      -3.609429     -7.996474      3.188620
  H      -7.732917     -5.538339      3.011660
  H      -6.831281     -6.397299      4.273145
  H      -5.875251     -5.476801      1.515403
  H      -6.026169     -7.162097      2.083095
  H      -2.556028     -4.237028      0.678265
  H      -4.321724     -4.299433      0.558096
  H      -2.414878     -6.018069      2.214677
  H      -3.569450     -6.573836      0.971578
  C      -4.083034     -1.001178      2.224969
  C      -3.070404     -2.123736      2.012549
  C      -1.746423     -1.820818      2.761081
  C      -0.712951     -2.889402      2.540077
  C      -0.544307     -3.928822      3.464679
  C       0.371363     -4.956367      3.230397
  C       1.127419     -4.969275      2.052475
  S       2.238137     -6.322576      1.734001
  C       3.834003     -5.679757      2.181655
  C       4.909628     -6.583229      2.125704
  C       6.197734     -6.157126      2.445820
  C       6.431944     -4.832678      2.829984
  C       5.360094     -3.940055      2.889210
  C       4.065711     -4.353686      2.567574
  C       0.963515     -3.940114      1.114525
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  C      -8.447125     -4.163907      5.231537
  C      -7.284538     -3.450011      4.537425
  C      -7.762364     -2.440978      3.450179
  C      -8.259420     -3.083337      2.189158
  C      -7.365429     -3.321827      1.131523
  C      -7.767363     -3.991182     -0.019186
  C      -9.083300     -4.464474     -0.129192
  S      -9.632166     -5.318489     -1.586911
  C      -8.529297     -6.708947     -1.687747
  C      -8.433249     -7.351456     -2.932615
  C      -7.632501     -8.484127     -3.074953
  C      -6.904601     -8.979376     -1.989450
  C      -6.994996     -8.332756     -0.754321
  C      -7.806344     -7.208974     -0.595058
  C      -9.993839     -4.214604      0.904583
  C      -9.584802     -3.515495      2.041806
  C      -5.141223     -5.401603      7.314256
  C      -3.675743     -5.422476      6.865299
  C      -2.896334     -4.292261      7.561939
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  C      -0.622115     -5.398971      7.252327
  C       0.728277     -5.350357      6.916698
  C       1.322310     -4.123713      6.586445
  S       2.973296     -3.975829      5.964772
  C       3.853695     -5.322528      6.710622
  C       3.798850     -5.589515      8.086263
  C       4.562762     -6.626129      8.620715
  C       5.401964     -7.385562      7.798416
  C       5.464691     -7.108297      6.431035
  C       4.686046     -6.088796      5.880639
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  H      -4.368870     -0.947964      3.284684
  H      -3.652296     -0.033579      1.926473
  H      -4.987376     -1.174277      1.624087
  H      -2.829816     -2.153108      0.934384
  H      -1.985737     -1.730592      3.831915
  H      -1.365381     -0.847839      2.411472
  H      -1.123566     -3.922493      4.389815
  H       0.508944     -5.750386      3.964213
  H       4.732596     -7.620652      1.833858
  H       7.023266     -6.870039      2.401828
  H       7.439102     -4.504325      3.089627
  H       5.525655     -2.906425      3.198719
  H       3.235735     -3.650588      2.635626
  H       1.551776     -3.949421      0.195585
  H      -0.059341     -2.109426      0.632728
  H      -9.087322     -3.423986      5.732930
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  H      -9.077370     -4.729088      4.531491
  H      -6.787474     -2.833520      5.301188
  H      -6.903768     -1.795726      3.214735
  H      -8.544193     -1.804201      3.895040
  H      -6.334007     -2.977390      1.226328
  H      -7.059035     -4.162929     -0.831160
  H      -8.981447     -6.955527     -3.789886
  H      -7.566625     -8.973707     -4.048304
  H      -6.271314     -9.859727     -2.106470
  H      -6.435464     -8.710815      0.103916
  H      -7.879826     -6.720379      0.376966
  H     -11.013945     -4.589022      0.825425
  H     -10.304337     -3.327934      2.841662
  H      -5.704945     -6.217306      6.839747
  H      -5.614184     -4.452116      7.023091
  H      -5.220282     -5.507649      8.406951
  H      -3.244576     -6.382873      7.199368
  H      -3.047897     -4.393559      8.651028
  H      -3.346759     -3.333085      7.264697
  H      -1.062112     -6.364949      7.510875
  H       1.324227     -6.264313      6.908515
  H       3.157793     -4.986562      8.730993
  H       4.512067     -6.832841      9.691452
  H       6.002083     -8.191467      8.223754
  H       6.111287     -7.699438      5.779679
  H       4.715487     -5.888346      4.808955
  H       1.007962     -1.999371      6.365854
  H      -1.417955     -2.121314      6.900685
  N      -4.173663     -2.548097      5.168115
  H      -4.747589     -1.944709      5.775527
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882023516016
  N      -3.568823     -3.491521      2.381598
  C      -3.462986     -4.448172      1.282653
  C      -3.406217     -5.872293      1.805829
  N      -4.390019     -6.059003      2.888975
  C      -5.778970     -6.153566      2.402134
  C      -6.737160     -5.658371      3.472813
  N      -6.255833     -4.387383      4.019452
  Mo     -4.315812     -4.054813      4.150611
  N      -3.535266     -5.419224      5.416080
  C      -3.007734     -6.632245      4.803237
  C      -4.010976     -7.169054      3.787947
  H      -2.807531     -7.404837      5.564867
  H      -2.039648     -6.437015      4.303557
  H      -4.913565     -7.498637      4.320862
  H      -3.616402     -8.024788      3.208023
  H      -7.731287     -5.553018      3.009596
  H      -6.840798     -6.416054      4.275809
  H      -5.868223     -5.501922      1.523165
  H      -6.024272     -7.186269      2.091286
  H      -2.544174     -4.268939      0.697561
  H      -4.309580     -4.327962      0.573277
  H      -2.411446     -6.048954      2.237338
  H      -3.562428     -6.603672      0.989842
  C      -4.059193     -1.027110      2.246249
  C      -3.053319     -2.155512      2.031880
  C      -1.727499     -1.861571      2.781006
  C      -0.697849     -2.933590      2.556449
  C      -0.531476     -3.974712      3.480048
  C       0.377789     -5.006502      3.243283
  C       1.129070     -5.023050      2.062771
  S       2.234141     -6.379746      1.740630
  C       3.835413     -5.729994      2.155935
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  C       6.203153     -6.202195      2.390900
  C       6.441405     -4.873622      2.757868
  C       5.369460     -3.981507      2.823743
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  C      -8.449129     -4.188367      5.228992
  C      -7.285240     -3.470944      4.540612
  C      -7.763209     -2.453359      3.459879
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  C      -7.375595     -3.300161      1.125657
  C      -7.782731     -3.951752     -0.033851
  C      -9.097920     -4.426522     -0.143659
  S      -9.653959     -5.258075     -1.611752
  C      -8.557377     -6.651368     -1.726612
  C      -8.449137     -7.271973     -2.981554
  C      -7.648908     -8.403798     -3.134403
  C      -6.933811     -8.918615     -2.049323
  C      -7.037712     -8.293893     -0.803931
  C      -7.849655     -7.172109     -0.634426
  C     -10.003456     -4.195384      0.899006
  C      -9.589780     -3.512590      2.044860
  C      -5.135247     -5.430591      7.336553
  C      -3.671594     -5.442368      6.880624
  C      -2.897313     -4.301772      7.565276
  C      -1.430701     -4.239464      7.226912
  C      -0.616200     -5.383066      7.215752
  C       0.733239     -5.316261      6.878299
  C       1.315914     -4.079228      6.567181
  S       2.974881     -3.904824      5.971398
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  H      -4.344381     -0.973210      3.306082
  H      -3.622179     -0.062107      1.948493
  H      -4.964819     -1.193679      1.645496
  H      -2.813128     -2.184057      0.953605
  H      -1.965559     -1.773405      3.852212
  H      -1.342691     -0.889075      2.434197
  H      -1.109210     -3.965849      4.405317
  H       0.514818     -5.800288      3.977839
  H       4.730940     -7.673489      1.815585
  H       7.028786     -6.914711      2.342253
  H       7.451841     -4.541403      2.999133
  H       5.537869     -2.944860      3.121390
  H       3.241176     -3.697105      2.598186
  H       1.553215     -4.005524      0.204496
  H      -0.045741     -2.155372      0.647760
  H      -9.090861     -3.449697      5.730360
  H      -8.075755     -4.887432      5.990651
  H      -9.076998     -4.751993      4.525658
  H      -6.789264     -2.858410      5.308142
  H      -6.904091     -1.806913      3.229250
  H      -8.543609     -1.819519      3.911432
  H      -6.344272     -2.954205      1.219530
  H      -7.079249     -4.108664     -0.853134
  H      -8.986808     -6.859811     -3.837770
  H      -7.572964     -8.876714     -4.115252
  H      -6.299595     -9.797187     -2.174574
  H      -6.487677     -8.687413      0.053548
  H      -7.934424     -6.700634      0.345025
  H     -11.025558     -4.573138      0.819337
  H     -10.306100     -3.336847      2.850347
  H      -5.693113     -6.256784      6.873285
  H      -5.618214     -4.488352      7.038203
  H      -5.207972     -5.526852      8.430640
  H      -3.231520     -6.397255      7.219161
  H      -3.034618     -4.405687      8.656030
  H      -3.362216     -3.347700      7.273933
  H      -1.046009     -6.356582      7.462088
  H       1.337483     -6.224215      6.855484
  H       3.160435     -4.866823      8.750573
  H       4.517742     -6.691492      9.747852
  H       6.015971     -8.071238      8.308432
  H       6.129841     -7.622203      5.855927
  H       4.731919     -5.833297      4.850587
  H       0.978399     -1.955246      6.374703
  H      -1.444739     -2.109203      6.911564
  N      -4.172361     -2.573297      5.181114
  H      -4.747549     -1.967098      5.784507
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882246741212
  N      -3.544716     -3.535347      2.395080
  C      -3.424361     -4.508023      1.311376
  C      -3.360820     -5.923836      1.856664
  N      -4.354024     -6.099609      2.932993
  C      -5.736085     -6.212248      2.432851
  C      -6.710806     -5.703486      3.481772
  N      -6.238977     -4.424605      4.019239
  Mo     -4.302337     -4.076394      4.166577
  N      -3.519609     -5.413079      5.457981
  C      -2.985440     -6.634778      4.869040
  C      -3.978669     -7.191365      3.855259
  H      -2.790046     -7.394921      5.644519
  H      -2.013960     -6.445219      4.373634
  H      -4.884644     -7.514737      4.386199
  H      -3.576099     -8.056222      3.294356
  H      -7.698186     -5.605496      3.003425
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  H      -5.970281     -7.251819      2.136823
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  H      -2.368828     -6.085781      2.299788
  H      -3.504721     -6.669003      1.051055
  C      -4.031358     -1.070656      2.229643
  C      -3.027150     -2.203852      2.032467
  C      -1.704871     -1.903843      2.783677
  C      -0.672137     -2.973312      2.563049
  C      -0.497704     -4.007920      3.492697
  C       0.419440     -5.034602      3.260624
  C       1.170401     -5.049565      2.079503
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  C       3.890279     -5.690898      2.190601
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  C       6.266533     -6.104022      2.450542
  C       6.470515     -4.766201      2.803653
  C       5.377253     -3.899259      2.852101
  C       4.091049     -4.351880      2.550469
  C       0.996152     -4.028822      1.134010
  C       0.091200     -2.999506      1.385441
  C      -8.448211     -4.229079      5.201421
  C      -7.276905     -3.509270      4.528076
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  C      -8.244609     -3.085941      2.173452
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  C      -7.766008     -3.928013     -0.064802
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  S      -9.649432     -5.179104     -1.671972
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  C      -0.612331     -5.306379      7.230318
  C       0.737979     -5.225136      6.900703
  C       1.314002     -3.981878      6.607113
  S       2.981592     -3.793892      6.036893
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  H      -1.322123     -0.931243      2.434440
  H      -1.072724     -3.993191      4.420004
  H       0.569076     -5.819171      4.003645
  H       4.834443     -7.615667      1.877844
  H       7.109319     -6.797020      2.415633
  H       7.470947     -4.407036      3.048038
  H       5.517881     -2.856204      3.141649
  H       3.244565     -3.669133      2.611170
  H       1.581031     -4.041403      0.212973
  H      -0.031727     -2.202325      0.647398
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  H      -6.788736     -2.900428      5.303334
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  H      -7.061882     -4.082916     -0.884076
  H      -8.997079     -6.800681     -3.891375
  H      -7.650034     -8.866027     -4.144156
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  H      -5.669414     -6.252533      6.927075
  H      -5.619058     -4.478052      7.041712
  H      -5.203618     -5.472426      8.465087
  H      -3.209927     -6.352103      7.280895
  H      -3.033618     -4.350868      8.683211
  H      -3.377315     -3.303877      7.295334
  H      -1.036482     -6.285672      7.462229
  H       1.347725     -6.128636      6.866817
  H       3.238472     -4.860783      8.758876
  H       4.512732     -6.803853      9.637702
  H       5.846883     -8.231725      8.088203
  H       5.878690     -7.710678      5.646679
  H       4.562220     -5.801511      4.764468
  H       0.956555     -1.858904      6.423618
  H      -1.466176     -2.037919      6.945678
  N      -4.176998     -2.576308      5.172755
  H      -4.762147     -1.958855      5.754806
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882421488583
  N      -3.567688     -3.519597      2.413300
  C      -3.454921     -4.476019      1.314202
  C      -3.389232     -5.900032      1.837564
  N      -4.379584     -6.091240      2.913304
  C      -5.762368     -6.196895      2.414057
  C      -6.735881     -5.698922      3.468995
  N      -6.257939     -4.431431      4.028058
  Mo     -4.320688     -4.086847      4.179276
  N      -3.530519     -5.441961      5.445732
  C      -3.005049     -6.657838      4.837095
  C      -4.004002     -7.196102      3.819727
  H      -2.810660     -7.429575      5.601352
  H      -2.034292     -6.465935      4.340799
  H      -4.909434     -7.523338      4.349223
  H      -3.606332     -8.055048      3.246353
  H      -7.721103     -5.584867      2.989209
  H      -6.860720     -6.458110      4.267459
  H      -5.847839     -5.551828      1.530487
  H      -5.997401     -7.232643      2.105443
  H      -2.538035     -4.289923      0.728795
  H      -4.303326     -4.362057      0.605866
  H      -2.395829     -6.068261      2.275156
  H      -3.536354     -6.632976      1.021411
  C      -4.029416     -1.045219      2.294264
  C      -3.039560     -2.186314      2.070589
  C      -1.709107     -1.912896      2.817042
  C      -0.686606     -2.985248      2.565044
  C      -0.506896     -4.035055      3.475527
  C       0.401558     -5.062130      3.218052
  C       1.136001     -5.065188      2.027227
  S       2.259827     -6.401686      1.687286
  C       3.848998     -5.724630      2.104321
  C       4.936764     -6.613857      2.068754
  C       6.217522     -6.163957      2.383618
  C       6.434310     -4.827712      2.735480
  C       5.350728     -3.948469      2.773982
  C       4.061886     -4.387538      2.464146
  C       0.957035     -4.029334      1.099130
  C       0.062554     -2.997426      1.377735
  C      -8.479688     -4.232242      5.185459
  C      -7.294299     -3.513970      4.535650
  C      -7.740712     -2.470607      3.465059
  C      -8.215222     -3.058994      2.168738
  C      -7.300925     -3.273590      1.122796
  C      -7.688679     -3.890138     -0.063183
  C      -9.009286     -4.333714     -0.220733
  S      -9.536686     -5.127610     -1.720424
  C      -8.535671     -6.595193     -1.763229
  C      -8.359818     -7.212841     -3.012082
  C      -7.625255     -8.394430     -3.109046
  C      -7.046547     -8.965358     -1.971992
  C      -7.219946     -8.345663     -0.731712
  C      -7.965789     -7.171901     -0.620060
  C      -9.940554     -4.101987      0.798975
  C      -9.545238     -3.457322      1.973032
  C      -5.118233     -5.466307      7.370134
  C      -3.655123     -5.456479      6.909769
  C      -2.897000     -4.303486      7.589613
  C      -1.435653     -4.206348      7.234226
  C      -0.603854     -5.335224      7.181297
  C       0.745932     -5.235267      6.852801
  C       1.313435     -3.980943      6.591030
  S       2.987525     -3.764604      6.045176
  C       3.845181     -5.157248      6.745813
  C       3.848718     -5.395034      8.128797
  C       4.576813     -6.464187      8.647534
  C       5.326712     -7.287201      7.799508
  C       5.336333     -7.038693      6.426197
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  C       0.502000     -2.839150      6.654510
  C      -0.854535     -2.961216      6.956913
  H      -4.307897     -0.989052      3.355612
  H      -3.579710     -0.086452      1.995244
  H      -4.940188     -1.197076      1.698196
  H      -2.804097     -2.209628      0.991066
  H      -1.938757     -1.842428      3.891312
  H      -1.321669     -0.935811      2.485954
  H      -1.072557     -4.033257      4.408019
  H       0.556820     -5.856190      3.949757
  H       4.773174     -7.660381      1.802577
  H       7.052491     -6.866735      2.356790
  H       7.436855     -4.479361      2.986793
  H       5.500333     -2.906981      3.064640
  H       3.222053     -3.696515      2.521976
  H       1.529473     -4.032937      0.170218
  H      -0.064083     -2.187882      0.653941
  H      -9.127832     -3.494464      5.680115
  H      -8.129682     -4.942879      5.947594
  H      -9.094326     -4.782279      4.460025
  H      -6.810877     -2.917020      5.323072
  H      -6.871239     -1.825941      3.270182
  H      -8.526868     -1.841585      3.912961
  H      -6.264197     -2.957464      1.256328
  H      -6.966080     -4.047725     -0.865901
  H      -8.792827     -6.759979     -3.906219
  H      -7.495348     -8.864815     -4.085432
  H      -6.463235     -9.883553     -2.052837
  H      -6.775425     -8.782261      0.165306
  H      -8.104763     -6.702063      0.353612
  H     -10.972277     -4.439504      0.673981
  H     -10.282314     -3.278001      2.758819
  H      -5.658759     -6.315771      6.928910
  H      -5.620904     -4.541050      7.051338
  H      -5.186764     -5.539620      8.466518
  H      -3.198161     -6.400919      7.255499
  H      -3.014185     -4.427175      8.680789
  H      -3.384220     -3.355008      7.319328
  H      -1.019403     -6.323361      7.390006
  H       1.361256     -6.133605      6.793949
  H       3.276977     -4.743007      8.790556
  H       4.570097     -6.647899      9.723560
  H       5.902414     -8.117548      8.211688
  H       5.915379     -7.674938      5.754346
  H       4.581803     -5.802910      4.820122
  H       0.933890     -1.857779      6.448541
  H      -1.484490     -2.068967      6.968002
  N      -4.189933     -2.601416      5.205820
  H      -4.772600     -1.988918      5.795688
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882491922142
  N      -3.572879     -3.535341      2.448884
  C      -3.458358     -4.499358      1.356150
  C      -3.401995     -5.920573      1.888535
  N      -4.402674     -6.102284      2.956770
  C      -5.783126     -6.204551      2.447960
  C      -6.761496     -5.693530      3.494374
  N      -6.281380     -4.425649      4.051544
  Mo     -4.343502     -4.092645      4.210520
  N      -3.563916     -5.442960      5.488136
  C      -3.044610     -6.668429      4.892583
  C      -4.040954     -7.204422      3.871990
  H      -2.862778     -7.436310      5.663755
  H      -2.068004     -6.488771      4.402828
  H      -4.952874     -7.520751      4.397197
  H      -3.646194     -8.070118      3.306908
  H      -7.742627     -5.574766      3.006835
  H      -6.897634     -6.448189      4.295233
  H      -5.859419     -5.566856      1.557937
  H      -6.021607     -7.241457      2.146057
  H      -2.538065     -4.321503      0.773536
  H      -4.302926     -4.386672      0.643194
  H      -2.412806     -6.088864      2.335792
  H      -3.544697     -6.657863      1.075413
  C      -4.018746     -1.057386      2.321424
  C      -3.035818     -2.205737      2.104214
  C      -1.705301     -1.936420      2.854299
  C      -0.684419     -3.010677      2.604600
  C      -0.506399     -4.060404      3.516128
  C       0.396828     -5.091623      3.256618
  C       1.125487     -5.101325      2.062377
  S       2.226821     -6.453826      1.712151
  C       3.835703     -5.789293      2.069738
  C       4.919101     -6.676527      1.945341
  C       6.214868     -6.239592      2.213330
  C       6.451542     -4.917627      2.604795
  C       5.372893     -4.040167      2.730017
  C       4.069011     -4.466439      2.467603
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  C       0.063216     -3.026790      1.415907
  C      -8.502759     -4.217045      5.206791
  C      -7.316477     -3.504369      4.552070
  C      -7.762945     -2.470818      3.473440
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  C      -7.304993     -3.279632      1.137440
  C      -7.681904     -3.902971     -0.048503
  C      -8.996228     -4.363664     -0.209423
  S      -9.506393     -5.172085     -1.708306
  C      -8.436324     -6.590454     -1.780634
  C      -8.254828     -7.192366     -3.036087
  C      -7.464788     -8.335619     -3.155105
  C      -6.835306     -8.882759     -2.033733
  C      -7.013801     -8.278721     -0.786399
  C      -7.815035     -7.144526     -0.652633
  C      -9.932970     -4.141416      0.807354
  C      -9.550205     -3.486901      1.980148
  C      -5.136460     -5.442238      7.424499
  C      -3.676685     -5.432180      6.953844
  C      -2.921089     -4.259579      7.600986
  C      -1.463341     -4.159438      7.231045
  C      -0.621470     -5.281611      7.196827
  C       0.726333     -5.175900      6.860026
  C       1.279258     -3.922178      6.566129
  S       2.953486     -3.700537      6.021991
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  C       3.766485     -5.393631      8.073654
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  C       5.264359     -7.266537      7.724469
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  C       0.457614     -2.787397      6.609979
  C      -0.895228     -2.915082      6.924574
  H      -4.300097     -0.996635      3.381697
  H      -3.561864     -0.102249      2.021479
  H      -4.928556     -1.204687      1.722833
  H      -2.796973     -2.233696      1.025638
  H      -1.937075     -1.865915      3.928156
  H      -1.315366     -0.960230      2.523676
  H      -1.072869     -4.056927      4.449476
  H       0.546372     -5.887548      3.986740
  H       4.740574     -7.712103      1.647628
  H       7.045857     -6.941204      2.118797
  H       7.466006     -4.579450      2.819344
  H       5.539117     -3.010240      3.051189
  H       3.234496     -3.777505      2.593966
  H       1.517579     -4.073468      0.202880
  H      -0.062400     -2.217787      0.691378
  H      -9.151255     -3.476728      5.696987
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  H      -9.118146     -4.773014      4.486201
  H      -6.833803     -2.901493      5.335644
  H      -6.897113     -1.821214      3.278999
  H      -8.555993     -1.846163      3.915023
  H      -6.273343     -2.949819      1.273830
  H      -6.954403     -4.054135     -0.847955
  H      -8.727002     -6.756300     -3.918723
  H      -7.330589     -8.793436     -4.136860
  H      -6.209334     -9.770683     -2.132040
  H      -6.530587     -8.697431      0.099054
  H      -7.956286     -6.686066      0.325740
  H     -10.958976     -4.493962      0.680262
  H     -10.291757     -3.316093      2.763654
  H      -5.673198     -6.306080      7.007119
  H      -5.648419     -4.528907      7.086508
  H      -5.198212     -5.489438      8.522734
  H      -3.210867     -6.366489      7.315156
  H      -3.026817     -4.356592      8.695993
  H      -3.418822     -3.321067      7.314268
  H      -1.024751     -6.269199      7.430909
  H       1.351179     -6.069231      6.821522
  H       3.170642     -4.767756      8.739633
  H       4.446835     -6.696930      9.645826
  H       5.832499     -8.107597      8.125275
  H       5.917249     -7.580213      5.685676
  H       4.603820     -5.681607      4.777074
  H       0.879471     -1.806330      6.382171
  H      -1.533804     -2.028965      6.921019
  N      -4.215386     -2.602063      5.229153
  H      -4.802294     -1.984028      5.808968
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882617137079
  N      -3.549134     -3.519739      2.448995
  C      -3.423792     -4.479298      1.353608
  C      -3.367179     -5.902164      1.880603
  N      -4.375058     -6.089308      2.940943
  C      -5.751201     -6.190273      2.420958
  C      -6.738330     -5.688066      3.462543
  N      -6.262627     -4.425144      4.033682
  Mo     -4.326267     -4.087069      4.205474
  N      -3.551287     -5.441346      5.481560
  C      -3.029013     -6.664067      4.882920
  C      -4.019179     -7.195183      3.853734
  H      -2.853051     -7.435822      5.651578
  H      -2.048911     -6.483262      4.400538
  H      -4.934500     -7.513540      4.371828
  H      -3.621266     -8.058640      3.287243
  H      -7.715153     -5.565506      2.967585
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  H      -5.821112     -5.546994      1.534067
  H      -5.985562     -7.225479      2.111024
  H      -2.500191     -4.296221      0.778078
  H      -4.264024     -4.366753      0.635686
  H      -2.380861     -6.070100      2.334191
  H      -3.502261     -6.636580      1.063700
  C      -3.992251     -1.040513      2.330957
  C      -3.010302     -2.189053      2.111188
  C      -1.681453     -1.926490      2.864985
  C      -0.661501     -3.000056      2.608109
  C      -0.485053     -4.055439      3.512269
  C       0.420491     -5.083611      3.247649
  C       1.153763     -5.083967      2.056627
  S       2.263707     -6.430513      1.709644
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  C       6.465478     -4.872962      2.672359
  C       5.385946     -3.990150      2.734817
  C       4.089746     -4.423668      2.448668
  C       0.979603     -4.041039      1.135227
  C       0.088976     -3.007671      1.420613
  C      -8.487409     -4.221685      5.186795
  C      -7.300918     -3.507390      4.534019
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  C      -8.222921     -3.079700      2.166148
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  C      -7.700907     -3.933028     -0.057499
  C      -9.024276     -4.369668     -0.212699
  S      -9.555465     -5.160779     -1.713383
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  C      -5.138788     -5.454155      7.405120
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  C      -2.920452     -4.282648      7.616258
  C      -1.461702     -4.178840      7.253895
  C      -0.618552     -5.299919      7.215564
  C       0.728535     -5.191460      6.876102
  C       1.279393     -3.936029      6.585682
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  H      -4.275807     -0.982116      3.390793
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  H      -1.915498     -1.864370      3.938780
  H      -1.289223     -0.947978      2.543748
  H      -1.051772     -4.059968      4.444822
  H       0.570124     -5.884451      3.972390
  H       4.776871     -7.696049      1.759596
  H       7.069637     -6.911691      2.270733
  H       7.474160     -4.528838      2.904095
  H       5.545032     -2.949497      3.023431
  H       3.254046     -3.729249      2.523712
  H       1.550749     -4.041872      0.205543
  H      -0.035109     -2.193649      0.701463
  H      -9.137287     -3.482379      5.676644
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  H      -8.534318     -1.843935      3.897780
  H      -6.273276     -2.991912      1.253010
  H      -6.980473     -4.095884     -0.860835
  H      -8.852977     -6.780511     -3.921781
  H      -7.520191     -8.858459     -4.145493
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  H     -10.984782     -4.459275      0.683857
  H     -10.290143     -3.288171      2.760600
  H      -5.674682     -6.311604      6.973543
  H      -5.644046     -4.535439      7.071645
  H      -5.211207     -5.512078      8.502122
  H      -3.213935     -6.383138      7.300711
  H      -3.029883     -4.399238      8.709018
  H      -3.414221     -3.338306      7.343064
  H      -1.021549     -6.289027      7.444219
  H       1.353900     -6.084004      6.831748
  H       3.227954     -4.743193      8.753423
  H       4.511920     -6.671514      9.653839
  H       5.847727     -8.112377      8.117996
  H       5.876059     -7.617667      5.670249
  H       4.554310     -5.720903      4.768655
  H       0.875692     -1.818398      6.414941
  H      -1.534262     -2.046985      6.954691
  N      -4.207406     -2.600135      5.230043
  H      -4.798101     -1.981195      5.804925
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882649408161
  N      -3.576360     -3.526526      2.454268
  C      -3.456934     -4.493472      1.364515
  C      -3.396174     -5.912614      1.900850
  N      -4.399229     -6.093378      2.966702
  C      -5.777475     -6.199239      2.453427
  C      -6.760631     -5.689727      3.494521
  N      -6.281337     -4.424320      4.056365
  Mo     -4.344752     -4.082823      4.218373
  N      -3.560210     -5.427545      5.498412
  C      -3.043404     -6.656035      4.906773
  C      -4.039296     -7.192440      3.886014
  H      -2.867296     -7.422351      5.680786
  H      -2.064383     -6.482156      4.419699
  H      -4.952527     -7.505485      4.410986
  H      -3.645444     -8.060764      3.324110
  H      -7.738042     -5.567104      3.000946
  H      -6.904558     -6.445728      4.292953
  H      -5.852481     -5.563238      1.561778
  H      -6.012232     -7.237294      2.152607
  H      -2.537301     -4.313736      0.781717
  H      -4.301722     -4.386785      0.651041
  H      -2.407615     -6.076455      2.350896
  H      -3.534516     -6.652599      1.089443
  C      -4.022055     -1.049975      2.329505
  C      -3.041005     -2.198291      2.105022
  C      -1.706587     -1.932856      2.847380
  C      -0.688328     -3.006945      2.586119
  C      -0.504088     -4.059809      3.491944
  C       0.401602     -5.087414      3.224220
  C       1.130455     -5.086859      2.029986
  S       2.253693     -6.423115      1.685930
  C       3.848132     -5.740218      2.074310
  C       4.939905     -6.623281      2.008592
  C       6.224802     -6.169081      2.300770
  C       6.441422     -4.835005      2.661264
  C       5.354455     -3.961438      2.726848
  C       4.061998     -4.404409      2.437697
  C       0.946608     -4.047600      1.106490
  C       0.054196     -3.016539      1.393890
  C      -8.511460     -4.209940      5.194188
  C      -7.318696     -3.500703      4.547020
  C      -7.754577     -2.468493      3.461700
  C      -8.206124     -3.071479      2.163855
  C      -7.274294     -3.293154      1.135271
  C      -7.642349     -3.918872     -0.051829
  C      -8.960012     -4.364921     -0.228208
  S      -9.460572     -5.160973     -1.736662
  C      -8.426553     -6.606393     -1.786854
  C      -8.232261     -7.209651     -3.039625
  C      -7.471910     -8.374131     -3.143730
  C      -6.884715     -8.941726     -2.009594
  C      -7.076396     -8.336651     -0.764758
  C      -7.848410     -7.180775     -0.646096
  C      -9.907419     -4.128571      0.775303
  C      -9.532344     -3.473851      1.950157
  C      -5.138907     -5.421954      7.427766
  C      -3.676914     -5.419747      6.964023
  C      -2.914664     -4.258647      7.625100
  C      -1.456250     -4.165179      7.258909
  C      -0.620807     -5.291822      7.224924
  C       0.726045     -5.194408      6.882239
  C       1.285698     -3.944199      6.586066
  S       2.955905     -3.732183      6.025112
  C       3.800171     -5.155819      6.679239
  C       3.830167     -5.413680      8.058418
  C       4.541917     -6.509264      8.543601
  C       5.247717     -7.339058      7.664717
  C       5.229821     -7.071232      6.295213
  C       4.499770     -5.988570      5.797584
  C       0.471384     -2.804178      6.634893
  C      -0.881381     -2.924405      6.951958
  H      -4.292958     -0.985669      3.392354
  H      -3.567901     -0.096049      2.021887
  H      -4.938113     -1.198951      1.740483
  H      -2.809912     -2.226637      1.024725
  H      -1.932744     -1.868487      3.922690
  H      -1.317543     -0.954791      2.521058
  H      -1.063293     -4.063003      4.428944
  H       0.560122     -5.884137      3.952389
  H       4.776763     -7.667985      1.735132
  H       7.062852     -6.866908      2.250373
  H       7.447089     -4.483505      2.895045
  H       5.504806     -2.920671      3.019778
  H       3.220708     -3.716945      2.514372
  H       1.514635     -4.047621      0.174881
  H      -0.075353     -2.203889      0.674133
  H      -9.161535     -3.467546      5.679118
  H      -8.168757     -4.916087      5.963980
  H      -9.123065     -4.764449      4.469391
  H      -6.840760     -2.896986      5.332658
  H      -6.886505     -1.819998      3.273020
  H      -8.551329     -1.842468      3.894518
  H      -6.241866     -2.969793      1.282296
  H      -6.907675     -4.078272     -0.842894
  H      -8.671568     -6.758674     -3.931684
  H      -7.327256     -8.832712     -4.123649
  H      -6.281225     -9.846261     -2.096100
  H      -6.626863     -8.771656      0.130473
  H      -8.000858     -6.721761      0.330793
  H     -10.935461     -4.466238      0.634641
  H     -10.282063     -3.290446      2.722887
  H      -5.679115     -6.280339      7.003441
  H      -5.642137     -4.503611      7.090319
  H      -5.207554     -5.472803      8.525365
  H      -3.218719     -6.359188      7.321796
  H      -3.020930     -4.370682      8.718687
  H      -3.404703     -3.313021      7.349772
  H      -1.030018     -6.277288      7.458151
  H       1.343728     -6.091923      6.839070
  H       3.291316     -4.756660      8.742605
  H       4.556966     -6.709024      9.616663
  H       5.810502     -8.190695      8.050517
  H       5.774361     -7.712539      5.599751
  H       4.468407     -5.790490      4.726592
  H       0.895502     -1.824360      6.405515
  H      -1.514536     -2.034358      6.950014
  N      -4.220949     -2.588864      5.231668
  H      -4.809221     -1.965062      5.803929
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882683397769
  N      -3.569510     -3.530650      2.458824
  C      -3.447788     -4.496682      1.368162
  C      -3.392615     -5.916763      1.902844
  N      -4.401168     -6.096856      2.963954
  C      -5.778069     -6.199262      2.445835
  C      -6.763658     -5.687748      3.485113
  N      -6.282726     -4.424947      4.052303
  Mo     -4.345734     -4.089532      4.218164
  N      -3.567348     -5.437941      5.497886
  C      -3.053161     -6.668026      4.907344
  C      -4.048009     -7.198381      3.882628
  H      -2.884863     -7.436435      5.681032
  H      -2.070923     -6.498810      4.425024
  H      -4.964073     -7.508585      4.404388
  H      -3.655938     -8.067553      3.320675
  H      -7.739038     -5.560217      2.988877
  H      -6.913108     -6.445330      4.281090
  H      -5.849048     -5.563124      1.554031
  H      -6.014009     -7.236824      2.143792
  H      -2.525653     -4.318140      0.789019
  H      -4.289696     -4.387355      0.651738
  H      -2.406538     -6.083036      2.357390
  H      -3.528587     -6.655454      1.089838
  C      -4.007305     -1.051031      2.340227
  C      -3.030591     -2.202661      2.113589
  C      -1.696087     -1.942351      2.858294
  C      -0.678512     -3.016359      2.594734
  C      -0.497106     -4.073100      3.497184
  C       0.408350     -5.100460      3.226807
  C       1.139103     -5.095910      2.033510
  S       2.262951     -6.430854      1.686143
  C       3.857799     -5.745326      2.068181
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  C       6.450736     -4.838501      2.653986
  C       5.365149     -3.962216      2.706151
  C       4.072803     -4.405905      2.417578
  C       0.957801     -4.052819      1.113820
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  C      -8.510518     -4.211589      5.194351
  C      -7.319161     -3.501537      4.545210
  C      -7.758857     -2.468026      3.462565
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  C      -7.286779     -3.292249      1.134660
  C      -7.658748     -3.917872     -0.051135
  C      -8.977130     -4.363507     -0.223086
  S      -9.481043     -5.164921     -1.727467
  C      -8.436599     -6.602573     -1.780999
  C      -8.250683     -7.211270     -3.032406
  C      -7.481241     -8.369675     -3.138024
  C      -6.876628     -8.925296     -2.007044
  C      -7.060142     -8.314766     -0.763674
  C      -7.841346     -7.165284     -0.643246
  C      -9.921755     -4.125398      0.782642
  C      -9.542774     -3.469995      1.955885
  C      -5.140130     -5.427246      7.431178
  C      -3.679295     -5.425378      6.963642
  C      -2.916846     -4.260368      7.617471
  C      -1.459605     -4.164498      7.246985
  C      -0.620777     -5.288653      7.215660
  C       0.725853     -5.187872      6.872438
  C       1.281149     -3.936893      6.571574
  S       2.953037     -3.720717      6.016663
  C       3.796090     -5.143510      6.674581
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  C       0.462910     -2.799614      6.615485
  C      -0.889101     -2.923155      6.934360
  H      -4.277678     -0.986602      3.403093
  H      -3.549415     -0.098606      2.033300
  H      -4.924049     -1.195431      1.751341
  H      -2.799028     -2.228832      1.033355
  H      -1.923316     -1.882218      3.933648
  H      -1.305512     -0.963360      2.536511
  H      -1.058205     -4.080777      4.433655
  H       0.564446     -5.900728      3.951723
  H       4.783888     -7.678688      1.754386
  H       7.069909     -6.876050      2.268374
  H       7.456245     -4.486229      2.887285
  H       5.516309     -2.918614      2.988336
  H       3.232464     -3.716144      2.484263
  H       1.527291     -4.049645      0.183122
  H      -0.061476     -2.206497      0.687008
  H      -9.159692     -3.469686      5.681252
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  H      -9.123567     -4.765511      4.470283
  H      -6.839377     -2.898258      5.330086
  H      -6.891586     -1.819283      3.271263
  H      -8.554208     -1.842958      3.899273
  H      -6.253329     -2.971462      1.279689
  H      -6.926381     -4.079710     -0.843858
  H      -8.703512     -6.769334     -3.922208
  H      -7.343210     -8.832719     -4.116796
  H      -6.265719     -9.824710     -2.094946
  H      -6.596499     -8.740238      0.128972
  H      -7.986912     -6.701798      0.332491
  H     -10.950478     -4.463107      0.645181
  H     -10.290021     -3.285563      2.730801
  H      -5.679732     -6.288565      7.012011
  H      -5.645154     -4.511218      7.090041
  H      -5.206681     -5.472714      8.529116
  H      -3.218958     -6.362784      7.324008
  H      -3.018610     -4.368933      8.711836
  H      -3.409696     -3.316691      7.340259
  H      -1.026494     -6.274493      7.453334
  H       1.346734     -6.083416      6.833150
  H       3.234829     -4.770861      8.729108
  H       4.498369     -6.721142      9.612624
  H       5.802136     -8.173982      8.060963
  H       5.818346     -7.670368      5.614834
  H       4.515087     -5.750333      4.731963
  H       0.883102     -1.819072      6.382261
  H      -1.525068     -2.035105      6.929434
  N      -4.221872     -2.597554      5.234710
  H      -4.812034     -1.973061      5.804264
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882693663538
  N      -3.564481     -3.528373      2.473560
  C      -3.439273     -4.492669      1.381808
  C      -3.386633     -5.913637      1.913885
  N      -4.400194     -6.095637      2.969595
  C      -5.774004     -6.196871      2.443580
  C      -6.765887     -5.686497      3.476707
  N      -6.286479     -4.426474      4.051486
  Mo     -4.350372     -4.091254      4.228617
  N      -3.574857     -5.441196      5.507952
  C      -3.060835     -6.671926      4.918340
  C      -4.051841     -7.198867      3.888064
  H      -2.899310     -7.441622      5.692173
  H      -2.075312     -6.505290      4.441760
  H      -4.970562     -7.508604      4.405429
  H      -3.658628     -8.067758      3.326401
  H      -7.736948     -5.554977      2.972683
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  H      -5.839640     -5.560100      1.551809
  H      -6.008250     -7.234170      2.139481
  H      -2.515047     -4.313586      0.806205
  H      -4.278533     -4.381883      0.662459
  H      -2.402751     -6.081001      2.372739
  H      -3.518764     -6.650615      1.098663
  C      -3.987865     -1.044657      2.363174
  C      -3.018562     -2.201692      2.132502
  C      -1.682143     -1.951040      2.877133
  C      -0.668845     -3.027522      2.607538
  C      -0.490162     -4.088387      3.504938
  C       0.413136     -5.116176      3.231167
  C       1.142368     -5.110418      2.037300
  S       2.256848     -6.451484      1.684479
  C       3.856714     -5.774351      2.060435
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  C       6.233334     -6.213562      2.268078
  C       6.457525     -4.882075      2.633400
  C       5.374304     -4.004944      2.712209
  C       4.077982     -4.441365      2.430212
  C       0.963116     -4.063798      1.121238
  C       0.075196     -3.030921      1.416232
  C      -8.517627     -4.215934      5.189389
  C      -7.324740     -3.504893      4.544047
  C      -7.762267     -2.470464      3.461751
  C      -8.218096     -3.072206      2.165024
  C      -7.286970     -3.304704      1.138268
  C      -7.659168     -3.929873     -0.047544
  C      -8.980020     -4.366975     -0.223151
  S      -9.484838     -5.166066     -1.728341
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  C      -6.865243     -8.914136     -2.031806
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  C      -1.476817     -4.159170      7.253581
  C      -0.631270     -5.278577      7.227265
  C       0.714811     -5.171928      6.882678
  C       1.262318     -3.919358      6.573749
  S       2.931333     -3.692993      6.014235
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  H      -4.255066     -0.980030      3.426745
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  H      -1.909013     -1.895692      3.952892
  H      -1.287379     -0.972068      2.560460
  H      -1.051067     -4.100117      4.440501
  H       0.565531     -5.920310      3.952183
  H       4.775583     -7.704050      1.705437
  H       7.068230     -6.914378      2.208725
  H       7.466025     -4.535920      2.862852
  H       5.530524     -2.966732      3.010951
  H       3.239695     -3.751391      2.518802
  H       1.530227     -4.060103      0.189077
  H      -0.051370     -2.212836      0.702153
  H      -9.166621     -3.475318      5.678477
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  H      -6.251811     -2.991656      1.286839
  H      -6.925137     -4.098317     -0.837361
  H      -8.716167     -6.764143     -3.930436
  H      -7.348810     -8.821782     -4.137663
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  H     -10.956235     -4.453296      0.639093
  H     -10.295428     -3.275761      2.724545
  H      -5.685965     -6.302747      7.019053
  H      -5.660092     -4.525322      7.096698
  H      -5.219497     -5.484196      8.536883
  H      -3.225698     -6.365195      7.334588
  H      -3.033284     -4.369386      8.721521
  H      -3.430971     -3.319920      7.349938
  H      -1.030436     -6.265508      7.471621
  H       1.340794     -6.064284      6.849396
  H       3.260254     -4.723698      8.728470
  H       4.545415     -6.663843      9.603986
  H       5.828570     -8.122226      8.040526
  H       5.802571     -7.635538      5.591190
  H       4.477304     -5.726065      4.716810
  H       0.850679     -1.805339      6.370669
  H      -1.555090     -2.032291      6.923218
  N      -4.230628     -2.601032      5.247855
  H      -4.824279     -1.974708      5.811905
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882722394666
  N      -3.569923     -3.534674      2.473187
  C      -3.445786     -4.502078      1.384067
  C      -3.393770     -5.921717      1.919852
  N      -4.406700     -6.100340      2.976824
  C      -5.781259     -6.202337      2.452602
  C      -6.771288     -5.689409      3.486629
  N      -6.290962     -4.428197      4.058013
  Mo     -4.354630     -4.093182      4.229814
  N      -3.577543     -5.439899      5.511689
  C      -3.066255     -6.673587      4.925703
  C      -4.058881     -7.201669      3.897616
  H      -2.906482     -7.441532      5.701641
  H      -2.080304     -6.510716      4.448700
  H      -4.977575     -7.508575      4.416692
  H      -3.667598     -8.072617      3.337818
  H      -7.743353     -5.559042      2.984306
  H      -6.927583     -6.447336      4.280845
  H      -5.847740     -5.567903      1.559244
  H      -6.016445     -7.240248      2.151702
  H      -2.521827     -4.325113      0.807385
  H      -4.285471     -4.392700      0.664941
  H      -2.409696     -6.088620      2.378490
  H      -3.526814     -6.660760      1.106711
  C      -3.995790     -1.052052      2.357382
  C      -3.026029     -2.208730      2.127508
  C      -1.688397     -1.955123      2.869492
  C      -0.674693     -3.031657      2.601930
  C      -0.495895     -4.091617      3.500645
  C       0.409272     -5.118506      3.228507
  C       1.139747     -5.112845      2.035328
  S       2.257732     -6.451819      1.685481
  C       3.856099     -5.768336      2.056810
  C       4.946032     -6.653372      1.986944
  C       6.233498     -6.200289      2.269201
  C       6.454611     -4.865190      2.622923
  C       5.369560     -3.989694      2.692946
  C       4.074443     -4.431476      2.414022
  C       0.959731     -4.067426      1.118081
  C       0.070252     -3.035636      1.411184
  C      -8.522015     -4.215880      5.194897
  C      -7.328427     -3.505588      4.550258
  C      -7.764583     -2.470219      3.468082
  C      -8.215536     -3.070280      2.168859
  C      -7.281014     -3.298384      1.144098
  C      -7.648294     -3.922447     -0.043762
  C      -8.967829     -4.361652     -0.224351
  S      -9.467435     -5.156722     -1.733362
  C      -8.417111     -6.589881     -1.796014
  C      -8.229731     -7.190329     -3.051121
  C      -7.458550     -8.346955     -3.163983
  C      -6.853676     -8.908981     -2.036457
  C      -7.038186     -8.306473     -0.789242
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  C      -9.917580     -4.119472      0.775504
  C      -9.542966     -3.466033      1.951205
  C      -5.149229     -5.426639      7.445843
  C      -3.688525     -5.422852      6.977958
  C      -2.927367     -4.254791      7.627628
  C      -1.471362     -4.157167      7.252551
  C      -0.629155     -5.279054      7.226976
  C       0.716182     -5.177164      6.878465
  C       1.266569     -3.927070      6.565361
  S       2.934580     -3.708328      5.999946
  C       3.790003     -5.121157      6.662656
  C       3.802909     -5.382173      8.041419
  C       4.524225     -6.468094      8.534285
  C       5.255708     -7.284249      7.663666
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  C       4.514538     -5.940939      5.788955
  C       0.445147     -2.791858      6.603383
  C      -0.905459     -2.916552      6.928146
  H      -4.259178     -0.983700      3.421724
  H      -3.535188     -0.102632      2.045304
  H      -4.916972     -1.193412      1.774692
  H      -2.797686     -2.235318      1.046532
  H      -1.913795     -1.897103      3.945412
  H      -1.294879     -0.976712      2.549667
  H      -1.057209     -4.103483      4.436321
  H       0.562325     -5.921723      3.950302
  H       4.779376     -7.698942      1.718963
  H       7.069979     -6.899736      2.216421
  H       7.462274     -4.514825      2.849680
  H       5.523461     -2.948369      2.981910
  H       3.234738     -3.742414      2.495233
  H       1.527695     -4.063733      0.186432
  H      -0.056715     -2.218487      0.696099
  H      -9.170761     -3.475304      5.684346
  H      -8.179820     -4.926868      5.960435
  H      -9.135077     -4.765850      4.467690
  H      -6.850637     -2.904025      5.337646
  H      -6.897096     -1.820549      3.281012
  H      -8.562134     -1.846693      3.902859
  H      -6.247189     -2.982106      1.295798
  H      -6.911715     -4.086894     -0.832020
  H      -8.682938     -6.743365     -3.938193
  H      -7.319674     -8.803688     -4.145589
  H      -6.241776     -9.807157     -2.129878
  H      -6.574489     -8.737017      0.100873
  H      -7.967532     -6.701866      0.317139
  H     -10.946528     -4.451858      0.631388
  H     -10.294239     -3.278362      2.721470
  H      -5.687384     -6.289334      7.027672
  H      -5.655784     -4.512071      7.103045
  H      -5.215982     -5.470243      8.543862
  H      -3.226130     -6.358398      7.340256
  H      -3.025871     -4.360552      8.722605
  H      -3.423362     -3.313237      7.349308
  H      -1.030646     -6.264384      7.473951
  H       1.339435     -6.071445      6.845136
  H       3.243904     -4.734896      8.718747
  H       4.526825     -6.670792      9.606893
  H       5.826214     -8.127845      8.055747
  H       5.818636     -7.644286      5.605703
  H       4.495616     -5.738987      4.718286
  H       0.861106     -1.811863      6.360323
  H      -1.544178     -2.030571      6.918670
  N      -4.233991     -2.600117      5.244731
  H      -4.827874     -1.971801      5.806404
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882738356131
  N      -3.568234     -3.536362      2.473193
  C      -3.442769     -4.503421      1.383735
  C      -3.393110     -5.923437      1.918633
  N      -4.408266     -6.101708      2.973586
  C      -5.781775     -6.202572      2.446530
  C      -6.773738     -5.689934      3.478987
  N      -6.292933     -4.430583      4.054217
  Mo     -4.356818     -4.095956      4.227622
  N      -3.580307     -5.443119      5.509131
  C      -3.071243     -6.678302      4.924474
  C      -4.063319     -7.203734      3.894463
  H      -2.916822     -7.446991      5.700802
  H      -2.083322     -6.519087      4.450331
  H      -4.983165     -7.509232      4.412366
  H      -3.672967     -8.075201      3.334812
  H      -7.744291     -5.556973      2.974415
  H      -6.933322     -6.449183      4.271277
  H      -5.846109     -5.567586      1.553417
  H      -6.016857     -7.240280      2.144570
  H      -2.517617     -4.326872      0.808871
  H      -4.280990     -4.392842      0.663098
  H      -2.410032     -6.091921      2.378822
  H      -3.525454     -6.661757      1.104701
  C      -3.991280     -1.053126      2.363018
  C      -3.023775     -2.210730      2.128647
  C      -1.684843     -1.960123      2.869388
  C      -0.671186     -3.035795      2.598235
  C      -0.493623     -4.100017      3.492407
  C       0.413326     -5.124757      3.217387
  C       1.147543     -5.111934      2.026366
  S       2.272496     -6.444623      1.674900
  C       3.866866     -5.756255      2.054806
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  C       6.460025     -4.845063      2.632821
  C       5.372342     -3.972219      2.694866
  C       4.079877     -4.418009      2.410072
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  C       0.076079     -3.033730      1.409049
  C      -8.526147     -4.220615      5.187284
  C      -7.330491     -3.508845      4.548175
  C      -7.763986     -2.468420      3.469596
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  C      -7.276046     -3.288687      1.143846
  C      -7.640708     -3.910124     -0.046091
  C      -8.960006     -4.348647     -0.230477
  S      -9.456311     -5.143825     -1.740275
  C      -8.420196     -6.587530     -1.788670
  C      -8.224524     -7.192103     -3.040529
  C      -7.463423     -8.356454     -3.142395
  C      -6.876533     -8.921789     -2.006996
  C      -7.069162     -8.314966     -0.763100
  C      -7.842398     -7.159801     -0.646523
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  C      -9.540043     -3.456803      1.945224
  C      -5.150944     -5.427050      7.443651
  C      -3.690294     -5.424701      6.975526
  C      -2.928042     -4.257159      7.624816
  C      -1.472282     -4.160467      7.249046
  C      -0.631138     -5.283115      7.223881
  C       0.713992     -5.182755      6.874573
  C       1.265529     -3.933383      6.560905
  S       2.933047     -3.716789      5.993757
  C       3.788798     -5.127737      6.659670
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  C      -0.905389     -2.920522      6.924034
  H      -4.249120     -0.983619      3.428651
  H      -3.531100     -0.104550      2.047802
  H      -4.915742     -1.193801      1.785307
  H      -2.797877     -2.235346      1.047107
  H      -1.909173     -1.905226      3.945705
  H      -1.291344     -0.980852      2.552221
  H      -1.056279     -4.117547      4.427345
  H       0.566589     -5.930806      3.936217
  H       4.796949     -7.685240      1.726534
  H       7.082944     -6.878841      2.234006
  H       7.465612     -4.491427      2.863737
  H       5.522005     -2.929748      2.981967
  H       3.238133     -3.730814      2.484810
  H       1.538256     -4.053634      0.183255
  H      -0.049970     -2.213189      0.697680
  H      -9.174416     -3.481306      5.679234
  H      -8.186543     -4.936046      5.949812
  H      -9.138763     -4.765770      4.456060
  H      -6.853567     -2.910866      5.338814
  H      -6.895812     -1.818309      3.287019
  H      -8.562177     -1.846493      3.905467
  H      -6.242411     -2.973152      1.298681
  H      -6.902323     -4.073653     -0.832849
  H      -8.663064     -6.742368     -3.933542
  H      -7.317890     -8.816487     -4.121493
  H      -6.272057     -9.825841     -2.091744
  H      -6.619188     -8.747816      0.132961
  H      -7.995690     -6.699561      0.329705
  H     -10.941041     -4.440788      0.620686
  H     -10.292888     -3.270883      2.714420
  H      -5.690093     -6.288551      7.024264
  H      -5.656220     -4.511359      7.101900
  H      -5.217718     -5.471901      8.541601
  H      -3.228640     -6.360538      7.338103
  H      -3.025911     -4.363766      8.719736
  H      -3.423566     -3.315251      7.346843
  H      -1.033725     -6.267926      7.471113
  H       1.336100     -6.077735      6.841011
  H       3.238575     -4.741360      8.714564
  H       4.523211     -6.674946      9.605879
  H       5.827627     -8.130381      8.057779
  H       5.823283     -7.648306      5.607533
  H       4.498116     -5.745418      4.716898
  H       0.862057     -1.817698      6.355440
  H      -1.543199     -2.033883      6.914783
  N      -4.236908     -2.602874      5.242957
  H      -4.832975     -1.972766      5.800350
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882757895474
  N      -3.575313     -3.552291      2.484302
  C      -3.450732     -4.524248      1.398899
  C      -3.405079     -5.942370      1.938996
  N      -4.421890     -6.114337      2.993417
  C      -5.794622     -6.215349      2.464487
  C      -6.787872     -5.697836      3.493136
  N      -6.304925     -4.438927      4.067350
  Mo     -4.368838     -4.104546      4.239002
  N      -3.590142     -5.445732      5.524853
  C      -3.087209     -6.687118      4.948036
  C      -4.080623     -7.212994      3.919440
  H      -2.940549     -7.452810      5.728842
  H      -2.096907     -6.537240      4.475800
  H      -5.001641     -7.512844      4.438611
  H      -3.693353     -8.088425      3.363844
  H      -7.756516     -5.562821      2.985373
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  H      -6.030598     -7.254005      2.166569
  H      -2.524537     -4.352149      0.824350
  H      -4.287815     -4.414322      0.676833
  H      -2.422848     -6.112145      2.400515
  H      -3.538460     -6.683214      1.127524
  C      -3.988391     -1.067139      2.371370
  C      -3.027739     -2.229775      2.134098
  C      -1.684722     -1.982723      2.868893
  C      -0.673579     -3.059991      2.595259
  C      -0.498440     -4.127176      3.486492
  C       0.409533     -5.150925      3.210624
  C       1.146962     -5.134322      2.021466
  S       2.275996     -6.463497      1.670223
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  C       6.247517     -6.186738      2.271879
  C       6.460509     -4.847312      2.613930
  C       5.370866     -3.976590      2.670867
  C       4.079133     -4.427349      2.390550
  C       0.968052     -4.083256      1.110579
  C       0.075801     -3.055013      1.407497
  C      -8.541892     -4.223706      5.192820
  C      -7.341624     -3.515027      4.559046
  C      -7.768027     -2.471941      3.480033
  C      -8.212481     -3.063286      2.174491
  C      -7.271032     -3.292033      1.155824
  C      -7.632289     -3.909051     -0.037414
  C      -8.952836     -4.340440     -0.230018
  S      -9.447122     -5.127233     -1.744772
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  C      -6.844384     -8.886292     -2.050032
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  C      -7.822021     -7.144999     -0.671425
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  C      -5.150908     -5.413655      7.467096
  C      -3.692543     -5.415760      6.991953
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  C      -0.632066     -5.274090      7.225292
  C       0.711179     -5.177626      6.868155
  C       1.261798     -3.931384      6.541027
  S       2.925606     -3.720703      5.961869
  C       3.789535     -5.117579      6.645743
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  H      -4.234444     -0.989408      3.439202
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  H      -1.905172     -1.926982      3.946007
  H      -1.290152     -1.004437      2.550098
  H      -1.062589     -4.148971      4.420452
  H       0.561856     -5.958823      3.927769
  H       4.803095     -7.697645      1.729513
  H       7.087721     -6.882432      2.228870
  H       7.465556     -4.489680      2.841047
  H       5.518461     -2.931720      2.950264
  H       3.236049     -3.741437      2.461216
  H       1.540474     -4.071076      0.181740
  H      -0.048701     -2.232264      0.698399
  H      -9.188271     -3.483008      5.685097
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  H      -6.865840     -2.919333      5.352102
  H      -6.897521     -1.823462      3.302636
  H      -8.566816     -1.849026      3.913364
  H      -6.236865     -2.981285      1.316523
  H      -6.890625     -4.073727     -0.820851
  H      -8.641607     -6.696422     -3.954614
  H      -7.284305     -8.760738     -4.163699
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  H      -7.978932     -6.696420      0.309567
  H     -10.938987     -4.424160      0.610266
  H     -10.296521     -3.261406      2.709601
  H      -5.693412     -6.275807      7.053387
  H      -5.656165     -4.498397      7.124120
  H      -5.212499     -5.454056      8.565506
  H      -3.229936     -6.349372      7.359026
  H      -3.018705     -4.342763      8.724793
  H      -3.423070     -3.304132      7.345936
  H      -1.033912     -6.256507      7.483072
  H       1.332452     -6.073275      6.839398
  H       3.228412     -4.718407      8.695228
  H       4.526977     -6.632705      9.607821
  H       5.850190     -8.089546      8.077414
  H       5.850668     -7.629077      5.623221
  H       4.511228     -5.745872      4.710994
  H       0.858562     -1.817269      6.319477
  H      -1.544330     -2.027272      6.892622
  N      -4.248294     -2.606216      5.246956
  H      -4.847707     -1.969979      5.793897
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882773196950
  N      -3.571195     -3.552907      2.487950
  C      -3.443411     -4.524055      1.402150
  C      -3.402197     -5.943026      1.940377
  N      -4.422568     -6.114750      2.991416
  C      -5.793725     -6.213832      2.457828
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  Mo     -4.372319     -4.106865      4.238736
  N      -3.595206     -5.448549      5.524638
  C      -3.094457     -6.691676      4.949490
  C      -4.085843     -7.214708      3.917430
  H      -2.953805     -7.458130      5.730654
  H      -2.101741     -6.545289      4.481198
  H      -5.008881     -7.513232      4.433777
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  H      -4.277207     -4.411689      0.676659
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  H      -3.534538     -6.682361      1.127381
  C      -3.979500     -1.066315      2.378964
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  C      -1.677944     -1.986852      2.875469
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  C      -7.768862     -2.472247      3.481749
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  S      -9.448700     -5.119406     -1.747020
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  H      -1.282993     -1.007823      2.559455
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  H      -6.236862     -2.981096      1.318316
  H      -6.890400     -4.070866     -0.819990
  H      -8.644911     -6.694226     -3.953813
  H      -7.299620     -8.766920     -4.157518
  H      -6.262196     -9.797106     -2.133972
  H      -6.617720     -8.741457      0.100127
  H      -7.995117     -6.695517      0.312294
  H     -10.940989     -4.413833      0.606597
  H     -10.298495     -3.254157      2.707224
  H      -5.700178     -6.274051      7.050034
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  H      -5.218799     -5.456643      8.564526
  H      -3.235690     -6.350695      7.359735
  H      -3.023451     -4.342925      8.724139
  H      -3.427673     -3.305904      7.343914
  H      -1.039213     -6.258521      7.484505
  H       1.326488     -6.077414      6.836649
  H       3.211580     -4.717626      8.687862
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  H       5.867431     -8.065915      8.091547
  H       5.879007     -7.609197      5.636722
  H       4.528469     -5.739964      4.712912
  H       0.853854     -1.822201      6.310897
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  N      -4.255017     -2.608428      5.247312
  H      -4.858887     -1.970122      5.787081
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882784490091
  N      -3.570031     -3.555476      2.491805
  C      -3.440243     -4.526333      1.405932
  C      -3.401896     -5.945717      1.943275
  N      -4.423850     -6.116444      2.992824
  C      -5.793905     -6.214196      2.456377
  C      -6.791910     -5.700664      3.482110
  N      -6.310506     -4.444885      4.064236
  Mo     -4.375149     -4.108759      4.241166
  N      -3.598391     -5.449756      5.527356
  C      -3.098684     -6.693619      4.952939
  C      -4.089189     -7.216307      3.919785
  H      -2.959588     -7.459886      5.734558
  H      -2.105502     -6.548244      4.485333
  H      -5.013060     -7.514366      4.434883
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  H      -4.271785     -4.412416      0.678138
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  H      -3.534779     -6.684150      1.129541
  C      -3.974222     -1.067848      2.383810
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  C      -0.662717     -3.067550      2.601306
  C      -0.492797     -4.144506      3.481589
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  C      -7.271257     -3.289292      1.157058
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  S      -9.451077     -5.113460     -1.748214
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  H      -1.064133     -4.177934      4.410498
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  H       5.535770     -2.941689      2.970695
  H       3.252815     -3.746993      2.477813
  H       1.565749     -4.052482      0.189971
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  H      -6.235810     -2.983823      1.319351
  H      -6.891195     -4.070179     -0.819888
  H      -8.654902     -6.693768     -3.953965
  H      -7.311697     -8.767780     -4.157104
  H      -6.270344     -9.795271     -2.134111
  H      -6.620171     -8.735656      0.098937
  H      -7.995572     -6.688265      0.310650
  H     -10.942845     -4.405968      0.605505
  H     -10.298605     -3.248952      2.706853
  H      -5.703709     -6.273246      7.054084
  H      -5.662107     -4.496251      7.129913
  H      -5.220051     -5.457092      8.568430
  H      -3.238382     -6.350880      7.363139
  H      -3.024528     -4.341106      8.724408
  H      -3.429879     -3.305941      7.342819
  H      -1.042734     -6.259331      7.482778
  H       1.322160     -6.079813      6.829357
  H       3.200204     -4.712317      8.678735
  H       4.518091     -6.601739      9.612776
  H       5.878772     -8.045948      8.102993
  H       5.897371     -7.596200      5.646824
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  H       0.850550     -1.825259      6.300862
  H      -1.551755     -2.031324      6.883270
  N      -4.259292     -2.609168      5.248827
  H      -4.866124     -1.968484      5.782506
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882790206112
  N      -3.569864     -3.558227      2.489302
  C      -3.439728     -4.529596      1.403836
  C      -3.404195     -5.948972      1.941581
  N      -4.426416     -6.117817      2.991222
  C      -5.796788     -6.214471      2.455348
  C      -6.793891     -5.701467      3.482715
  N      -6.312137     -4.445762      4.064577
  Mo     -4.376609     -4.109135      4.238353
  N      -3.600157     -5.449512      5.525149
  C      -3.101510     -6.694140      4.951366
  C      -4.092702     -7.217127      3.919125
  H      -2.961767     -7.459710      5.733512
  H      -2.108785     -6.549238      4.482643
  H      -5.016819     -7.514232      4.434312
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  H      -3.538863     -6.687227      1.127963
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  C      -0.661398     -3.067710      2.601051
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  C       0.701370     -5.187071      6.850171
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  H       1.575580     -4.046070      0.194775
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  H      -5.705922     -6.267123      7.054648
  H      -5.660660     -4.490078      7.129027
  H      -5.218824     -5.450903      8.567687
  H      -3.240346     -6.349083      7.362215
  H      -3.023029     -4.336486      8.719977
  H      -3.426786     -3.303775      7.336037
  H      -1.044581     -6.261298      7.471878
  H       1.320860     -6.083996      6.817653
  H       3.191623     -4.717249      8.675562
  H       4.511290     -6.601236      9.615835
  H       5.884877     -8.041134      8.113025
  H       5.914141     -7.590813      5.656861
  H       4.555291     -5.739031      4.715222
  H       0.857228     -1.827248      6.303352
  H      -1.545964     -2.030649      6.885114
  N      -4.260182     -2.608131      5.244440
  H      -4.868457     -1.965612      5.774310
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882794750822
  N      -3.570267     -3.558995      2.490451
  C      -3.438844     -4.530477      1.405344
  C      -3.403541     -5.949785      1.943353
  N      -4.425779     -6.118085      2.992860
  C      -5.795684     -6.214830      2.456207
  C      -6.793500     -5.703255      3.483131
  N      -6.312649     -4.447681      4.065810
  Mo     -4.377326     -4.108652      4.240035
  N      -3.600977     -5.447872      5.527531
  C      -3.101544     -6.692362      4.953824
  C      -4.092201     -7.216691      3.921811
  H      -2.959980     -7.457226      5.736299
  H      -2.109381     -6.546319      4.484278
  H      -5.016497     -7.513924      4.436530
  H      -3.703981     -8.093749      3.369501
  H      -7.760007     -5.566000      2.971919
  H      -6.961022     -6.464460      4.271860
  H      -5.851921     -5.575791      1.565295
  H      -6.031354     -7.250699      2.148343
  H      -2.506062     -4.360992      0.840620
  H      -4.268185     -4.415508      0.675212
  H      -2.424134     -6.127348      2.407785
  H      -3.538562     -6.688054      1.129829
  C      -3.976224     -1.071829      2.375757
  C      -3.018064     -2.237558      2.142806
  C      -1.676402     -1.993679      2.881055
  C      -0.662026     -3.066424      2.601383
  C      -0.494355     -4.147063      3.477717
  C       0.418606     -5.164220      3.196252
  C       1.167907     -5.129212      2.015413
  S       2.298537     -6.454613      1.655295
  C       3.891161     -5.764551      2.039592
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  C       6.269744     -6.186318      2.260410
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  C       5.394018     -3.981090      2.687369
  C       4.102097     -4.427980      2.401967
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  C       0.099966     -3.042265      1.421563
  C      -8.554940     -4.238236      5.184279
  C      -7.350631     -3.526826      4.561518
  C      -7.767558     -2.475453      3.487480
  C      -8.213647     -3.059184      2.179123
  C      -7.273214     -3.288663      1.160004
  C      -7.636508     -3.901703     -0.034873
  C      -8.958274     -4.327921     -0.228997
  S      -9.454065     -5.110755     -1.745641
  C      -8.418943     -6.554961     -1.806066
  C      -8.225648     -7.150876     -3.062457
  C      -7.465441     -8.314861     -3.173890
  C      -6.877067     -8.888746     -2.043572
  C      -7.067494     -8.290842     -0.795052
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  C      -9.542904     -3.440802      1.947669
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  C      -3.702275     -5.414015      6.994774
  C      -2.931560     -4.241628      7.624560
  C      -1.478690     -4.154585      7.235232
  C      -0.641999     -5.281192      7.212662
  C       0.699232     -5.189567      6.847568
  C       1.252184     -3.945064      6.515800
  S       2.910492     -3.744756      5.918137
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  H      -4.222429     -0.989369      3.443133
  H      -3.513339     -0.129869      2.045145
  H      -4.907841     -1.212996      1.809853
  H      -2.793895     -2.264811      1.060880
  H      -1.898039     -1.943653      3.958204
  H      -1.282934     -1.013154      2.567678
  H      -1.071061     -4.184442      4.403212
  H       0.565266     -5.982281      3.902689
  H       4.824551     -7.689995      1.700437
  H       7.109535     -6.881898      2.208727
  H       7.488697     -4.496772      2.850138
  H       5.541923     -2.939927      2.980107
  H       3.259251     -3.742841      2.481782
  H       1.577219     -4.038983      0.194796
  H      -0.018373     -2.208942      0.723890
  H      -9.202750     -3.499465      5.677676
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  H      -9.164875     -4.773804      4.443848
  H      -6.878551     -2.939151      5.362816
  H      -6.890687     -1.834174      3.315355
  H      -8.561951     -1.847221      3.921393
  H      -6.237535     -2.983388      1.321302
  H      -6.894748     -4.067789     -0.817928
  H      -8.665471     -6.694547     -3.951497
  H      -7.321776     -8.767922     -4.156510
  H      -6.273427     -9.792624     -2.135763
  H      -6.616665     -8.730608      0.097190
  H      -7.991422     -6.682809      0.310740
  H     -10.944729     -4.405927      0.611004
  H     -10.299046     -3.251456      2.712753
  H      -5.707399     -6.264783      7.058154
  H      -5.661319     -4.487691      7.130715
  H      -5.219646     -5.447324      8.570221
  H      -3.241712     -6.347464      7.364756
  H      -3.022457     -4.333823      8.721364
  H      -3.426313     -3.302105      7.336694
  H      -1.046542     -6.261627      7.473618
  H       1.318326     -6.086802      6.815387
  H       3.181304     -4.721337      8.667628
  H       4.500632     -6.601882      9.614046
  H       5.881839     -8.041296      8.117309
  H       5.918595     -7.592941      5.660651
  H       4.560415     -5.744880      4.712763
  H       0.856891     -1.830705      6.295361
  H      -1.545603     -2.031416      6.881373
  N      -4.261977     -2.606471      5.244602
  H      -4.871561     -1.962145      5.770781
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882796509234
  N      -3.570405     -3.559747      2.489328
  C      -3.439901     -4.531514      1.404370
  C      -3.404597     -5.950643      1.942925
  N      -4.426418     -6.118428      2.992914
  C      -5.796613     -6.215231      2.457128
  C      -6.793857     -5.702964      3.484401
  N      -6.312479     -4.447287      4.066391
  Mo     -4.377046     -4.108464      4.239431
  N      -3.601177     -5.447581      5.527214
  C      -3.101585     -6.692110      4.953617
  C      -4.092645     -7.216678      3.922198
  H      -2.959388     -7.456680      5.736264
  H      -2.109636     -6.545995      4.483641
  H      -5.016860     -7.513552      4.437272
  H      -3.704711     -8.094082      3.370203
  H      -7.760545     -5.565395      2.973585
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  H      -5.853456     -5.576645      1.565913
  H      -6.032509     -7.251222      2.149827
  H      -2.507433     -4.362421      0.839017
  H      -4.269668     -4.416654      0.674701
  H      -2.425011     -6.127978      2.407052
  H      -3.540059     -6.689219      1.129749
  C      -3.977021     -1.072826      2.373057
  C      -3.018412     -2.238342      2.141095
  C      -1.676967     -1.993776      2.879626
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  C      -0.494858     -4.146982      3.476992
  C       0.418172     -5.164199      3.195811
  C       1.168048     -5.129036      2.015228
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  C       6.270179     -6.184665      2.262048
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  C       4.102211     -4.426499      2.401219
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  C      -7.638200     -3.902408     -0.034096
  C      -8.959879     -4.329367     -0.227425
  S      -9.455849     -5.112654     -1.743748
  C      -8.418750     -6.555364     -1.805507
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  C      -7.462021     -8.311888     -3.175410
  C      -6.873385     -8.886524     -2.045614
  C      -7.065243     -8.290651     -0.796337
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  C      -9.543860     -3.442334      1.949405
  C      -5.159421     -5.404245      7.471752
  C      -3.701886     -5.413136      6.994499
  C      -2.930675     -4.240788      7.623797
  C      -1.477774     -4.154193      7.234553
  C      -0.641474     -5.281036      7.211209
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  C       1.253284     -3.945008      6.515770
  S       2.912009     -3.745062      5.919011
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  H      -4.224801     -0.990726      3.440105
  H      -3.513801     -0.130659      2.043495
  H      -4.907722     -1.213913      1.805629
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  H      -1.898855     -1.943754      3.956722
  H      -1.283849     -1.013136      2.566230
  H      -1.071891     -4.184283      4.402390
  H       0.564560     -5.982209      3.902402
  H       4.825413     -7.689062      1.702921
  H       7.110109     -6.880142      2.211209
  H       7.488660     -4.494383      2.850616
  H       5.541650     -2.937677      2.978351
  H       3.259217     -3.741426      2.480102
  H       1.577990     -4.038836      0.194826
  H      -0.018103     -2.209009      0.723130
  H      -9.201588     -3.498482      5.679635
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  H      -9.163757     -4.774543      4.447593
  H      -6.877407     -2.937870      5.362744
  H      -6.891766     -1.833907      3.315047
  H      -8.562709     -1.847591      3.922121
  H      -6.239052     -2.983215      1.321325
  H      -6.896787     -4.068157     -0.817542
  H      -8.663981     -6.692149     -3.951274
  H      -7.317199     -8.763324     -4.158606
  H      -6.268364     -9.789377     -2.138817
  H      -6.614128     -8.731023      0.095467
  H      -7.991930     -6.685525      0.311313
  H     -10.945842     -4.408570      0.613583
  H     -10.299656     -3.253378      2.714938
  H      -5.706901     -6.263888      7.059394
  H      -5.660866     -4.486640      7.129653
  H      -5.218965     -5.444445      8.570307
  H      -3.241664     -6.346694      7.364640
  H      -3.021278     -4.332527      8.720668
  H      -3.425186     -3.301208      7.335733
  H      -1.046345     -6.261610      7.471152
  H       1.318549     -6.086998      6.813481
  H       3.183460     -4.720325      8.668380
  H       4.500478     -6.602316      9.615174
  H       5.878265     -8.044967      8.118371
  H       5.913677     -7.598506      5.661271
  H       4.557820     -5.748970      4.713177
  H       0.858537     -1.830302      6.296583
  H      -1.543820     -2.030694      6.882326
  N      -4.260797     -2.605921      5.243295
  H      -4.870065     -1.960691      5.768719
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882800416894
  N      -3.570180     -3.561061      2.487768
  C      -3.440828     -4.533215      1.403087
  C      -3.405431     -5.952100      1.942391
  N      -4.426848     -6.119293      2.992825
  C      -5.797324     -6.216229      2.457931
  C      -6.794028     -5.703250      3.485521
  N      -6.312107     -4.447548      4.066991
  Mo     -4.376648     -4.108623      4.238526
  N      -3.601769     -5.447575      5.526781
  C      -3.101699     -6.692126      4.953477
  C      -4.092980     -7.217083      3.922587
  H      -2.958831     -7.456287      5.736403
  H      -2.109886     -6.545880      4.483282
  H      -5.017196     -7.513481      4.437943
  H      -3.705337     -8.094932      3.371071
  H      -7.760807     -5.565224      2.974958
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  H      -6.033423     -7.252418      2.151413
  H      -2.508770     -4.364612      0.836907
  H      -4.271148     -4.418623      0.673987
  H      -2.425664     -6.128971      2.406324
  H      -3.541162     -6.691127      1.129667
  C      -3.978126     -1.074650      2.368882
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  C      -1.677590     -1.993927      2.877790
  C      -0.662251     -3.066065      2.599262
  C      -0.495230     -4.146941      3.475759
  C       0.418221     -5.163927      3.194943
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  C       6.484601     -4.848406      2.620550
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  C       4.103412     -4.425352      2.401034
  C       0.998259     -4.063936      1.117840
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  C      -8.551807     -4.238084      5.189959
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  C      -7.769176     -2.476192      3.489667
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  C      -7.639619     -3.902359     -0.032612
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  C      -0.641055     -5.280538      7.210367
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  H      -1.072992     -4.184881      4.400763
  H       0.563933     -5.982207      3.901362
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  H       3.260467     -3.740117      2.479118
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  H     -10.300384     -3.255585      2.717735
  H      -5.706558     -6.263376      7.060708
  H      -5.660912     -4.485951      7.127722
  H      -5.218861     -5.441004      8.570133
  H      -3.241953     -6.345975      7.364426
  H      -3.020455     -4.330725      8.719746
  H      -3.424611     -3.300413      7.334165
  H      -1.045932     -6.261220      7.469916
  H       1.318951     -6.086649      6.813224
  H       3.185755     -4.718207      8.669354
  H       4.500759     -6.601459      9.616741
  H       5.875124     -8.047350      8.119974
  H       5.908930     -7.603206      5.662335
  H       4.555021     -5.752461      4.713846
  H       0.859235     -1.829711      6.296476
  H      -1.542832     -2.030042      6.881779
  N      -4.259343     -2.605475      5.241169
  H      -4.868465     -1.958138      5.764178
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882803808657
  N      -3.569819     -3.561851      2.486288
  C      -3.441289     -4.534386      1.401940
  C      -3.405576     -5.953031      1.941911
  N      -4.426751     -6.119831      2.992579
  C      -5.797331     -6.216919      2.458114
  C      -6.793844     -5.703609      3.485723
  N      -6.311596     -4.448010      4.067098
  Mo     -4.376226     -4.108502      4.237715
  N      -3.602287     -5.447192      5.526432
  C      -3.101560     -6.691666      4.953437
  C      -4.092757     -7.217181      3.922805
  H      -2.958151     -7.455475      5.736614
  H      -2.109828     -6.545121      4.483195
  H      -5.016955     -7.513377      4.438322
  H      -3.705140     -8.095302      3.371695
  H      -7.760559     -5.565236      2.975107
  H      -6.962078     -6.464132      4.274960
  H      -5.855188     -5.579372      1.566196
  H      -6.033507     -7.253261      2.152113
  H      -2.509569     -4.366086      0.835087
  H      -4.272047     -4.420213      0.673259
  H      -2.425683     -6.129344      2.405809
  H      -3.541256     -6.692496      1.129573
  C      -3.978518     -1.075797      2.364720
  C      -3.018331     -2.240605      2.136385
  C      -1.677835     -1.993943      2.876250
  C      -0.661983     -3.065754      2.598376
  C      -0.495482     -4.146870      3.474748
  C       0.418335     -5.163682      3.194383
  C       1.170206     -5.127520      2.014867
  S       2.301511     -6.452903      1.657092
  C       3.893810     -5.762058      2.041267
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  C       6.272219     -6.183801      2.264420
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  C       5.396347     -3.978004      2.688137
  C       4.104592     -4.425053      2.402166
  C       0.999919     -4.063012      1.118090
  C       0.102387     -3.040806      1.420310
  C      -8.550223     -4.239488      5.192345
  C      -7.348752     -3.527357      4.564887
  C      -7.770052     -2.477105      3.491433
  C      -8.217373     -3.061612      2.183758
  C      -7.277815     -3.289421      1.163339
  C      -7.641886     -3.902539     -0.031150
  C      -8.963495     -4.330617     -0.223332
  S      -9.460067     -5.113386     -1.739600
  C      -8.420069     -6.553721     -1.804607
  C      -8.223836     -7.143626     -3.063353
  C      -7.459782     -8.304768     -3.179040
  C      -6.870429     -8.881294     -2.050598
  C      -7.063601     -8.289040     -0.799783
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  C      -5.159485     -5.401434      7.471233
  C      -3.702015     -5.411315      6.993863
  C      -2.930206     -4.238739      7.621846
  C      -1.477168     -4.152945      7.232893
  C      -0.641046     -5.279841      7.210394
  C       0.700541     -5.188692      6.846485
  C       1.254454     -3.944420      6.515966
  S       2.914083     -3.744658      5.921450
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  C       3.777946     -5.359151      8.015663
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  C       5.289180     -7.227742      7.702528
  C       5.309720     -6.979606      6.329282
  C       4.553374     -5.936304      5.789230
  C       0.439987     -2.804420      6.551794
  C      -0.908292     -2.918711      6.890811
  H      -4.231800     -0.994983      3.430571
  H      -3.514209     -0.132823      2.038949
  H      -4.905984     -1.216644      1.791914
  H      -2.792345     -2.270670      1.054953
  H      -1.901044     -1.944254      3.953101
  H      -1.285733     -1.012836      2.563221
  H      -1.073991     -4.185453      4.399265
  H       0.563399     -5.982197      3.900678
  H       4.827411     -7.687919      1.704736
  H       7.112042     -6.879435      2.213962
  H       7.490763     -4.493755      2.853357
  H       5.544192     -2.936453      2.979538
  H       3.261694     -3.739777      2.480434
  H       1.582649     -4.036058      0.195986
  H      -0.015057     -2.207280      0.722708
  H      -9.199012     -3.500961      5.684778
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  H      -9.160390     -4.779330      4.455193
  H      -6.874727     -2.938553      5.364201
  H      -6.894997     -1.833835      3.317260
  H      -8.565056     -1.850861      3.926967
  H      -6.242500     -2.982423      1.323526
  H      -6.901125     -4.067047     -0.815454
  H      -8.664099     -6.684794     -3.950873
  H      -7.313815     -8.753295     -4.163393
  H      -6.263770     -9.782814     -2.146048
  H      -6.611703     -8.730871      0.090918
  H      -7.993481     -6.688658      0.312010
  H     -10.948536     -4.412858      0.619423
  H     -10.301276     -3.257668      2.721049
  H      -5.706541     -6.262664      7.061595
  H      -5.661233     -4.485115      7.126141
  H      -5.219052     -5.438045      8.569891
  H      -3.242393     -6.345070      7.364231
  H      -3.020403     -4.328658      8.718891
  H      -3.424491     -3.299434      7.332462
  H      -1.045948     -6.260457      7.470179
  H       1.318996     -6.086319      6.814506
  H       3.187508     -4.716743      8.670470
  H       4.501180     -6.600999      9.618186
  H       5.872978     -8.049083      8.121314
  H       5.905578     -7.606488      5.663340
  H       4.552959     -5.754804      4.714684
  H       0.859563     -1.829436      6.295453
  H      -1.542352     -2.029430      6.880096
  N      -4.258020     -2.604618      5.238963
  H      -4.867118     -1.954611      5.758685
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882811256201
  N      -3.569318     -3.563253      2.483438
  C      -3.441942     -4.536571      1.399829
  C      -3.405296     -5.954727      1.941046
  N      -4.426159     -6.121037      2.991987
  C      -5.796855     -6.218415      2.458003
  C      -6.793159     -5.704816      3.485624
  N      -6.310460     -4.449455      4.067069
  Mo     -4.375340     -4.108590      4.236227
  N      -3.603050     -5.446739      5.525754
  C      -3.101027     -6.690997      4.953337
  C      -4.091840     -7.217668      3.922942
  H      -2.956814     -7.454282      5.736888
  H      -2.109399     -6.543763      4.483146
  H      -5.015938     -7.513805      4.438691
  H      -3.704026     -8.096059      3.372411
  H      -7.759792     -5.566072      2.974930
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  H      -5.855079     -5.581395      1.565739
  H      -6.033165     -7.254977      2.152755
  H      -2.510838     -4.368622      0.831808
  H      -4.273472     -4.423443      0.671831
  H      -2.425212     -6.129806      2.405048
  H      -3.540497     -6.695079      1.129426
  C      -3.979044     -1.077847      2.356823
  C      -3.017682     -2.242378      2.132237
  C      -1.678291     -1.994169      2.873606
  C      -0.661553     -3.065530      2.597213
  C      -0.495848     -4.146741      3.473668
  C       0.418573     -5.163323      3.194354
  C       1.171901     -5.126929      2.015700
  S       2.303089     -6.452620      1.658988
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  C       6.273865     -6.183776      2.265492
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  C       5.397975     -3.978421      2.691494
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  C      -8.547585     -4.242838      5.195891
  C      -7.347388     -3.529680      4.567194
  C      -7.770912     -2.478923      3.495077
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  C      -7.280211     -3.289552      1.166079
  C      -7.644908     -3.902201     -0.028393
  C      -8.966517     -4.330848     -0.219696
  S      -9.464223     -5.113005     -1.735853
  C      -8.422310     -6.551719     -1.803799
  C      -8.226488     -7.139596     -3.063560
  C      -7.461077     -8.299639     -3.181554
  C      -6.869878     -8.876869     -2.054438
  C      -7.062608     -8.286558     -0.802639
  C      -7.840268     -7.136097     -0.669986
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  C      -9.547971     -3.446938      1.958945
  C      -5.160015     -5.399690      7.470479
  C      -3.702498     -5.409991      6.993278
  C      -2.930736     -4.237034      7.620326
  C      -1.477540     -4.151596      7.231781
  C      -0.641343     -5.278399      7.210890
  C       0.700566     -5.187559      6.847825
  C       1.254643     -3.943627      6.516575
  S       2.914979     -3.743385      5.924186
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  C       0.440023     -2.803641      6.550499
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  H      -4.237430     -0.997939      3.421508
  H      -3.513499     -0.134325      2.034360
  H      -4.903534     -1.218353      1.779129
  H      -2.789917     -2.274403      1.051252
  H      -1.902951     -1.944211      3.950149
  H      -1.286555     -1.012935      2.560575
  H      -1.075517     -4.186164      4.397393
  H       0.562714     -5.981978      3.900683
  H       4.829050     -7.687351      1.704413
  H       7.113713     -6.879317      2.214214
  H       7.492414     -4.494315      2.855991
  H       5.545862     -2.937146      2.983863
  H       3.263270     -3.740054      2.484274
  H       1.586455     -4.034988      0.197635
  H      -0.012224     -2.206686      0.722623
  H      -9.196785     -3.504912      5.688656
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  H      -9.157734     -4.783554      4.459375
  H      -6.872449     -2.941209      5.366197
  H      -6.896915     -1.834383      3.320310
  H      -8.566215     -1.854102      3.932111
  H      -6.244987     -2.982036      1.325804
  H      -6.904733     -4.065871     -0.813423
  H      -8.668012     -6.679998     -3.950048
  H      -7.315458     -8.746660     -4.166642
  H      -6.262154     -9.777486     -2.151653
  H      -6.609137     -8.728902      0.087014
  H      -7.993661     -6.689016      0.312256
  H     -10.950829     -4.414894      0.624554
  H     -10.302326     -3.260269      2.726484
  H      -5.706752     -6.261829      7.062341
  H      -5.661982     -4.484145      7.123675
  H      -5.219647     -5.434237      8.569193
  H      -3.243095     -6.343790      7.363767
  H      -3.021155     -4.325556      8.717450
  H      -3.424992     -3.298101      7.329546
  H      -1.046139     -6.258879      7.471379
  H       1.318958     -6.085265      6.817450
  H       3.190069     -4.714714      8.672562
  H       4.502097     -6.600859      9.619846
  H       5.870181     -8.051203      8.122076
  H       5.901059     -7.609593      5.663900
  H       4.550033     -5.756114      4.715917
  H       0.859267     -1.828679      6.293557
  H      -1.542512     -2.028412      6.876731
  N      -4.255362     -2.603151      5.234590
  H      -4.864203     -1.947417      5.747369
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882821001092
  N      -3.569472     -3.564072      2.479275
  C      -3.443162     -4.538501      1.396746
  C      -3.404568     -5.955952      1.939629
  N      -4.424922     -6.122070      2.990981
  C      -5.795771     -6.220085      2.457574
  C      -6.791799     -5.706519      3.485354
  N      -6.308752     -4.451356      4.066815
  Mo     -4.374039     -4.108276      4.234151
  N      -3.603186     -5.445509      5.524564
  C      -3.099467     -6.689427      4.952847
  C      -4.089687     -7.217817      3.922681
  H      -2.954250     -7.452129      5.736789
  H      -2.108044     -6.541116      4.482640
  H      -5.013442     -7.514402      4.438803
  H      -3.701255     -8.096230      3.372653
  H      -7.758529     -5.567773      2.974834
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  H      -5.854474     -5.583507      1.565052
  H      -6.032114     -7.256894      2.153103
  H      -2.512987     -4.370618      0.827134
  H      -4.275784     -4.427185      0.669677
  H      -2.424150     -6.129049      2.403714
  H      -3.538841     -6.697570      1.128988
  C      -3.980076     -1.079476      2.346426
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  C      -1.679417     -1.993701      2.869842
  C      -0.661784     -3.064803      2.595721
  C      -0.496485     -4.145235      3.473163
  C       0.418500     -5.161785      3.195577
  C       1.172836     -5.126270      2.017539
  S       2.303856     -6.452436      1.662325
  C       3.896251     -5.761735      2.046026
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  C       6.274819     -6.183644      2.267128
  C       6.488235     -4.849035      2.627296
  C       5.398788     -3.978911      2.696095
  C       4.106958     -4.425502      2.409733
  C       1.004173     -4.062280      1.119954
  C       0.105507     -3.040250      1.419628
  C      -8.544244     -4.247139      5.199902
  C      -7.345427     -3.532774      4.569998
  C      -7.771534     -2.481390      3.499487
  C      -8.221252     -3.064667      2.191987
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  C      -7.649126     -3.902720     -0.024869
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  S      -9.470398     -5.114027     -1.730330
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  C      -0.641513     -5.276148      7.212582
  C       0.700961     -5.185909      6.851095
  C       1.255457     -3.942528      6.518725
  S       2.916783     -3.741803      5.929385
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  H      -4.244494     -1.000429      3.409684
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  H      -1.905851     -1.942659      3.945957
  H      -1.287778     -1.012627      2.556187
  H      -1.077007     -4.184669      4.396293
  H       0.562136     -5.979872      3.902665
  H       4.830023     -7.686685      1.704599
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  H       5.546660     -2.937984      2.989707
  H       3.263969     -3.740583      2.489935
  H       1.588860     -4.035483      0.199079
  H      -0.010625     -2.207225      0.721196
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  H      -6.909834     -4.065657     -0.810885
  H      -8.673954     -6.675437     -3.948532
  H      -7.317036     -8.738706     -4.170583
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  H     -10.953923     -4.417886      0.631971
  H     -10.303449     -3.263571      2.733668
  H      -5.706841     -6.259942      7.062020
  H      -5.662357     -4.482176      7.120962
  H      -5.219977     -5.430157      8.567793
  H      -3.243379     -6.341569      7.362982
  H      -3.022704     -4.321157      8.715389
  H      -3.425363     -3.295820      7.325445
  H      -1.046416     -6.256291      7.474192
  H       1.319211     -6.083783      6.823138
  H       3.193249     -4.715160      8.676347
  H       4.502799     -6.604849      9.621237
  H       5.866242     -8.056631      8.121021
  H       5.895638     -7.613494      5.663205
  H       4.547052     -5.756434      4.717794
  H       0.859845     -1.827784      6.291763
  H      -1.542265     -2.026787      6.872103
  N      -4.251566     -2.600620      5.228484
  H      -4.859507     -1.936904      5.731958
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882833782744
  N      -3.570614     -3.564809      2.474193
  C      -3.445255     -4.540742      1.393124
  C      -3.403694     -5.957237      1.938146
  N      -4.423455     -6.123447      2.989965
  C      -5.794497     -6.222280      2.457135
  C      -6.790116     -5.708894      3.485259
  N      -6.306606     -4.453987      4.066732
  Mo     -4.372396     -4.108320      4.231969
  N      -3.602959     -5.444392      5.523278
  C      -3.097467     -6.688002      4.952412
  C      -4.086911     -7.218306      3.922297
  H      -2.951534     -7.450191      5.736726
  H      -2.106201     -6.538542      4.482324
  H      -5.010169     -7.515807      4.438793
  H      -3.697470     -8.096464      3.372626
  H      -7.757157     -5.570356      2.975285
  H      -6.957609     -6.469252      4.274811
  H      -5.853632     -5.585982      1.564487
  H      -6.030898     -7.259291      2.153365
  H      -2.516359     -4.372670      0.821456
  H      -4.279325     -4.432059      0.667262
  H      -2.422847     -6.127569      2.402398
  H      -3.536525     -6.700551      1.128787
  C      -3.981050     -1.081085      2.334209
  C      -3.017157     -2.245574      2.120093
  C      -1.680967     -1.993697      2.865626
  C      -0.662756     -3.065064      2.594621
  C      -0.497351     -4.143533      3.474304
  C       0.417897     -5.160499      3.199145
  C       1.172344     -5.127528      2.021221
  S       2.303161     -6.454410      1.668224
  C       3.895599     -5.762983      2.050129
  C       4.990361     -6.642081      1.980369
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  C       4.105865     -4.426782      2.414164
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  C      -8.540442     -4.252124      5.204342
  C      -7.342795     -3.536620      4.573584
  C      -7.771314     -2.484197      3.504977
  C      -8.222423     -3.066488      2.197516
  C      -7.285607     -3.291035      1.173575
  C      -7.652499     -3.902898     -0.020562
  C      -8.973995     -4.333114     -0.209037
  S      -9.475857     -5.114524     -1.724231
  C      -8.427003     -6.547707     -1.801146
  C      -8.232057     -7.130263     -3.063503
  C      -7.461283     -8.286083     -3.187777
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  C      -0.641855     -5.272909      7.214466
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  C       1.255979     -3.939776      6.521906
  S       2.918493     -3.737664      5.936512
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  C       3.781337     -5.361414      8.023452
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  C      -0.908670     -2.913362      6.884949
  H      -4.252149     -1.002595      3.395817
  H      -3.512279     -0.136659      2.019080
  H      -4.898235     -1.221081      1.744882
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  H      -1.909449     -1.940616      3.941183
  H      -1.288797     -1.013226      2.550672
  H      -1.078012     -4.181525      4.397326
  H       0.561605     -5.977094      3.907942
  H       4.830104     -7.687303      1.707162
  H       7.114752     -6.878667      2.216102
  H       7.492647     -4.494468      2.861192
  H       5.545217     -2.938748      2.993699
  H       3.262583     -3.742351      2.495305
  H       1.588735     -4.040283      0.200559
  H      -0.010968     -2.211254      0.718496
  H      -9.189087     -3.515406      5.699603
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  H      -9.151613     -4.792041      4.468117
  H      -6.865492     -2.949641      5.372203
  H      -6.899479     -1.837153      3.328800
  H      -8.566797     -1.862211      3.945789
  H      -6.250422     -2.982403      1.331352
  H      -6.914061     -4.064981     -0.807569
  H      -8.678490     -6.669736     -3.947038
  H      -7.316430     -8.729019     -4.174822
  H      -6.251699     -9.761318     -2.166547
  H      -6.597085     -8.722134      0.076739
  H      -7.991713     -6.690417      0.313135
  H     -10.956155     -4.420466      0.640102
  H     -10.303812     -3.266846      2.741543
  H      -5.706859     -6.258321      7.060758
  H      -5.662694     -4.480544      7.118861
  H      -5.220199     -5.427691      8.566147
  H      -3.243089     -6.339137      7.362284
  H      -3.025274     -4.316803      8.713300
  H      -3.426461     -3.293436      7.321314
  H      -1.046759     -6.252855      7.476804
  H       1.319545     -6.080749      6.828997
  H       3.196797     -4.716373      8.680994
  H       4.503408     -6.611232      9.620880
  H       5.861134     -8.063256      8.116120
  H       5.888662     -7.615666      5.659313
  H       4.542988     -5.753253      4.719011
  H       0.859833     -1.825352      6.291724
  H      -1.542928     -2.024300      6.868558
  N      -4.246156     -2.597614      5.220815
  H      -4.851975     -1.922585      5.711568
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882847019512
  N      -3.572724     -3.563985      2.469308
  C      -3.447668     -4.541182      1.389447
  C      -3.402536     -5.956838      1.936214
  N      -4.421574     -6.123868      2.988590
  C      -5.792836     -6.223800      2.456375
  C      -6.787982     -5.710982      3.485110
  N      -6.304189     -4.456233      4.066542
  Mo     -4.370414     -4.108169      4.230012
  N      -3.601246     -5.443179      5.521599
  C      -3.094578     -6.686592      4.951288
  C      -4.083340     -7.218238      3.920976
  H      -2.948547     -7.448608      5.735750
  H      -2.103377     -6.536292      4.481414
  H      -5.006008     -7.517196      4.437692
  H      -3.692607     -8.095726      3.371194
  H      -7.755607     -5.572943      2.976134
  H      -6.954069     -6.471483      4.274850
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  H      -6.028982     -7.260931      2.152860
  H      -2.520141     -4.372336      0.815812
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  H      -2.421162     -6.124314      2.400423
  H      -3.533891     -6.701658      1.127957
  C      -3.982140     -1.080912      2.324794
  C      -3.017687     -2.245761      2.114612
  C      -1.682735     -1.992831      2.861696
  C      -0.664562     -3.064913      2.593347
  C      -0.497673     -4.140308      3.476300
  C       0.417372     -5.158037      3.203267
  C       1.170082     -5.128918      2.024304
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  C      -7.287412     -3.292780      1.176368
  C      -7.655793     -3.904613     -0.017360
  C      -8.977303     -4.335270     -0.204143
  S      -9.481667     -5.116670     -1.718571
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  C      -8.234050     -7.127062     -3.063296
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  C      -6.859432     -8.858544     -2.068663
  C      -7.051348     -8.276087     -0.813060
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  C      -9.551898     -3.454191      1.977588
  C      -5.159703     -5.394379      7.465037
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  C      -2.932820     -4.228520      7.614296
  C      -1.478271     -4.143568      7.230701
  C      -0.641608     -5.269978      7.217205
  C       0.702211     -5.180039      6.859940
  C       1.257338     -3.937212      6.526876
  S       2.920927     -3.734349      5.944947
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  H      -3.512263     -0.136469      2.011394
  H      -4.897156     -1.221021      1.732148
  H      -2.782355     -2.284054      1.035481
  H      -1.912465     -1.937454      3.936831
  H      -1.289662     -1.013209      2.545085
  H      -1.076931     -4.175226      4.400305
  H       0.562482     -5.972230      3.914532
  H       4.828804     -7.687756      1.710405
  H       7.113253     -6.877637      2.217930
  H       7.490124     -4.493052      2.862255
  H       5.541728     -2.938577      2.995893
  H       3.259335     -3.743682      2.499138
  H       1.583831     -4.047518      0.199342
  H      -0.015405     -2.217160      0.713397
  H      -9.184188     -3.519109      5.704753
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  H      -9.149152     -4.793955      4.471283
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  H      -6.898723     -1.839273      3.331654
  H      -8.565171     -1.865058      3.950869
  H      -6.252048     -2.983967      1.332673
  H      -6.918347     -4.066473     -0.805355
  H      -8.683120     -6.666558     -3.945510
  H      -7.315454     -8.721583     -4.178178
  H      -6.244946     -9.753771     -2.172910
  H      -6.590398     -8.718972      0.072458
  H      -7.990477     -6.691561      0.313584
  H     -10.958348     -4.422795      0.647841
  H     -10.303586     -3.269319      2.748167
  H      -5.705925     -6.257076      7.057491
  H      -5.661999     -4.479366      7.117401
  H      -5.219614     -5.427955      8.563767
  H      -3.241381     -6.336770      7.361395
  H      -3.027998     -4.313300      8.711292
  H      -3.426900     -3.291191      7.317583
  H      -1.046862     -6.249717      7.479754
  H       1.320519     -6.077998      6.835749
  H       3.199845     -4.720068      8.687009
  H       4.503238     -6.620229      9.621150
  H       5.856039     -8.071683      8.111552
  H       5.882520     -7.618245      5.656097
  H       4.540001     -5.750131      4.721455
  H       0.861307     -1.823224      6.293946
  H      -1.542714     -2.021918      6.866732
  N      -4.240239     -2.594605      5.213791
  H      -4.842729     -1.907997      5.692281
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882858704726
  N      -3.575737     -3.563132      2.467988
  C      -3.450297     -4.540960      1.388722
  C      -3.402827     -5.956198      1.936237
  N      -4.421733     -6.124151      2.988636
  C      -5.793003     -6.224471      2.456259
  C      -6.787949     -5.712165      3.485393
  N      -6.303700     -4.457889      4.067378
  Mo     -4.370052     -4.109268      4.230538
  N      -3.600640     -5.443948      5.521620
  C      -3.094545     -6.687788      4.951560
  C      -4.082945     -7.218896      3.920462
  H      -2.950118     -7.450154      5.735970
  H      -2.102902     -6.538074      4.482479
  H      -5.005531     -7.518861      4.436726
  H      -3.691363     -8.095710      3.370223
  H      -7.755923     -5.573951      2.977161
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  H      -4.286623     -4.436817      0.664722
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  H      -3.533177     -6.701772      1.128484
  C      -3.981427     -1.079835      2.323383
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  C      -0.666557     -3.067917      2.594028
  C      -0.498036     -4.140332      3.480098
  C       0.415893     -5.159368      3.208261
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  C       6.268049     -6.186486      2.273537
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  C       5.389624     -3.981529      2.696205
  C       4.097937     -4.431128      2.413902
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  C      -8.535868     -4.257203      5.209472
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  C      -7.654292     -3.904131     -0.015506
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  C      -0.641589     -5.267645      7.217321
  C       0.702296     -5.176419      6.860618
  C       1.256723     -3.932883      6.528906
  S       2.920446     -3.728510      5.947843
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  H      -1.288639     -1.015608      2.543429
  H      -1.074885     -4.171178      4.405735
  H       0.562628     -5.971233      3.921838
  H       4.824511     -7.693658      1.718823
  H       7.108884     -6.880838      2.222258
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  H       3.254116     -3.747150      2.493413
  H       1.575543     -4.059513      0.197761
  H      -0.021795     -2.226799      0.709422
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  H      -6.916782     -4.065436     -0.803561
  H      -8.674620     -6.660342     -3.946470
  H      -7.303279     -8.712731     -4.181022
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  H      -7.989993     -6.693538      0.313741
  H     -10.956496     -4.423661      0.650095
  H     -10.302163     -3.270771      2.750235
  H      -5.705214     -6.258454      7.055919
  H      -5.661820     -4.480875      7.119641
  H      -5.218810     -5.432565      8.563829
  H      -3.239488     -6.336336      7.362096
  H      -3.029911     -4.313114      8.711242
  H      -3.428503     -3.291074      7.317377
  H      -1.046428     -6.247841      7.478750
  H       1.321255     -6.073915      6.835471
  H       3.200876     -4.719341      8.688481
  H       4.503998     -6.621526      9.618081
  H       5.854981     -8.071190      8.104859
  H       5.879785     -7.613496      5.650414
  H       4.537442     -5.743010      4.720003
  H       0.859975     -1.819174      6.298389
  H      -1.544828     -2.019821      6.870177
  N      -4.236322     -2.593718      5.210849
  H      -4.834653     -1.896507      5.678925
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882866050761
  N      -3.577373     -3.563337      2.466779
  C      -3.451121     -4.541580      1.387864
  C      -3.402443     -5.956586      1.935898
  N      -4.421209     -6.124849      2.988481
  C      -5.792488     -6.225721      2.456122
  C      -6.787312     -5.713611      3.485537
  N      -6.302699     -4.459657      4.067948
  Mo     -4.368925     -4.110912      4.230446
  N      -3.598721     -5.445000      5.521227
  C      -3.093853     -6.689643      4.951606
  C      -4.082288     -7.219811      3.920055
  H      -2.951281     -7.452158      5.736207
  H      -2.101692     -6.541224      4.483234
  H      -5.005014     -7.520172      4.435827
  H      -3.690305     -8.096402      3.369698
  H      -7.755597     -5.575108      2.977994
  H      -6.952505     -6.474819      4.274861
  H      -5.852691     -5.588505      1.564261
  H      -6.027815     -7.262634      2.151486
  H      -2.524690     -4.371440      0.812990
  H      -4.287691     -4.438481      0.663988
  H      -2.420675     -6.121691      2.400124
  H      -3.532727     -6.702548      1.128488
  C      -3.980954     -1.079698      2.323873
  C      -3.019050     -2.246658      2.113070
  C      -1.683246     -1.995588      2.859068
  C      -0.667358     -3.069977      2.591451
  C      -0.496268     -4.140139      3.479798
  C       0.417124     -5.159717      3.207806
  C       1.163860     -5.137279      2.025082
  S       2.295537     -6.464852      1.676558
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  C       5.386597     -3.980368      2.694629
  C       4.095347     -4.431379      2.412582
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  C      -8.534437     -4.258376      5.210687
  C      -7.337263     -3.542733      4.579149
  C      -7.766892     -2.488769      3.512246
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  C      -7.285485     -3.293640      1.179291
  C      -7.654759     -3.904581     -0.014758
  C      -8.976442     -4.334377     -0.201401
  S      -9.481693     -5.114136     -1.716420
  C      -8.425952     -6.542209     -1.801045
  C      -8.228586     -7.118965     -3.065564
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  C      -6.852404     -8.850731     -2.073549
  C      -7.046841     -8.271729     -0.816656
  C      -7.835043     -7.129804     -0.673402
  C      -9.926377     -4.094834      0.799008
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  C      -5.158033     -5.398219      7.464045
  C      -3.699886     -5.405211      6.988873
  C      -2.933654     -4.227627      7.613924
  C      -1.478670     -4.141411      7.232594
  C      -0.641369     -5.267408      7.217855
  C       0.702469     -5.176102      6.861551
  C       1.257105     -3.932427      6.530538
  S       2.920509     -3.729603      5.947974
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  C       3.780338     -5.362079      8.030056
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  C       5.276483     -7.239895      7.701086
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  C       4.543894     -5.932160      5.797856
  C       0.440684     -2.793150      6.558227
  C      -0.909010     -2.907570      6.889995
  H      -4.251747     -0.997387      3.385246
  H      -3.511061     -0.137101      2.005126
  H      -4.899103     -1.220673      1.736278
  H      -2.784198     -2.284212      1.033759
  H      -1.911631     -1.938130      3.934318
  H      -1.288232     -1.017312      2.540514
  H      -1.070349     -4.167832      4.407403
  H       0.566270     -5.969751      3.922987
  H       4.825187     -7.693447      1.718732
  H       7.108809     -6.878113      2.221714
  H       7.482822     -4.490275      2.855820
  H       5.532250     -2.937980      2.984115
  H       3.250853     -3.748161      2.491893
  H       1.568413     -4.066757      0.191500
  H      -0.028445     -2.233440      0.702792
  H      -9.179659     -3.521580      5.710384
  H      -8.197917     -4.982622      5.966167
  H      -9.148984     -4.793631      4.473870
  H      -6.857995     -2.957345      5.377604
  H      -6.894098     -1.843083      3.335531
  H      -8.560616     -1.865752      3.954719
  H      -6.249630     -2.985924      1.334834
  H      -6.917617     -4.066304     -0.803061
  H      -8.677530     -6.657120     -3.947145
  H      -7.305924     -8.709156     -4.183246
  H      -6.236186     -9.744585     -2.179360
  H      -6.586477     -8.716177      0.068368
  H      -7.989706     -6.691293      0.312564
  H     -10.957330     -4.420330      0.651591
  H     -10.301315     -3.269215      2.751705
  H      -5.703590     -6.259853      7.053351
  H      -5.660861     -4.482283      7.119584
  H      -5.218227     -5.436044      8.562621
  H      -3.237268     -6.335962      7.362808
  H      -3.030718     -4.312666      8.710776
  H      -3.428379     -3.291004      7.316270
  H      -1.046753     -6.247632      7.478320
  H       1.321466     -6.073560      6.835493
  H       3.196916     -4.718818      8.690372
  H       4.500257     -6.618576      9.623031
  H       5.855557     -8.068043      8.112957
  H       5.883681     -7.611828      5.658267
  H       4.541015     -5.743563      4.724568
  H       0.861443     -1.818849      6.300984
  H      -1.544206     -2.019207      6.872463
  N      -4.232943     -2.593903      5.208487
  H      -4.827578     -1.888761      5.669108
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882870879743
  N      -3.578675     -3.563750      2.469136
  C      -3.451863     -4.541704      1.389992
  C      -3.403799     -5.956900      1.937626
  N      -4.423121     -6.125066      2.989671
  C      -5.794088     -6.225367      2.456339
  C      -6.789357     -5.713459      3.485386
  N      -6.304266     -4.460348      4.069188
  Mo     -4.370275     -4.112605      4.232652
  N      -3.600151     -5.446984      5.522816
  C      -3.097028     -6.692515      4.953232
  C      -4.085551     -7.220769      3.920916
  H      -2.956444     -7.455310      5.737912
  H      -2.104172     -6.545721      4.485834
  H      -5.008994     -7.520552      4.435730
  H      -3.693918     -8.097498      3.370504
  H      -7.757161     -5.573546      2.977262
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  H      -5.853821     -5.587589      1.564827
  H      -6.029144     -7.262023      2.150684
  H      -2.525085     -4.371609      0.815703
  H      -4.287997     -4.438231      0.665656
  H      -2.422253     -6.122576      2.402119
  H      -3.534412     -6.702505      1.129943
  C      -3.979388     -1.079383      2.328984
  C      -3.019292     -2.247389      2.116076
  C      -1.682308     -1.998005      2.860708
  C      -0.667732     -3.073327      2.592068
  C      -0.496332     -4.142921      3.481088
  C       0.416043     -5.163277      3.208808
  C       1.161384     -5.142221      2.025132
  S       2.292081     -6.470865      1.677441
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  C       6.475465     -4.853331      2.623668
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  C       4.093263     -4.435520      2.404806
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  C      -8.535745     -4.259322      5.211927
  C      -7.338579     -3.543449      4.580623
  C      -7.767598     -2.489059      3.513883
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  C      -7.284150     -3.292059      1.180695
  C      -7.652344     -3.902411     -0.014019
  C      -8.973698     -4.332876     -0.201775
  S      -9.476960     -5.111857     -1.717847
  C      -8.420479     -6.539437     -1.802610
  C      -8.218204     -7.112179     -3.068131
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  C      -7.044855     -8.271741     -0.818393
  C      -7.833683     -7.130378     -0.674530
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  C      -9.548751     -3.454637      1.981038
  C      -5.158121     -5.400466      7.466629
  C      -3.700283     -5.406686      6.990563
  C      -2.934117     -4.228589      7.614858
  C      -1.479402     -4.141465      7.232414
  C      -0.641375     -5.266964      7.215128
  C       0.701924     -5.174225      6.857453
  C       1.255420     -3.929620      6.527703
  S       2.917900     -3.726412      5.942423
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  H      -4.246068     -0.995054      3.391232
  H      -3.509790     -0.137783      2.006902
  H      -4.900027     -1.220454      1.745304
  H      -2.785872     -2.284171      1.036409
  H      -1.909582     -1.941182      3.936237
  H      -1.286814     -1.019847      2.542466
  H      -1.069188     -4.168791      4.409479
  H       0.565325     -5.972865      3.924416
  H       4.820492     -7.701872      1.728702
  H       7.104453     -6.886124      2.229196
  H       7.480250     -4.495395      2.851375
  H       5.531138     -2.940534      2.969756
  H       3.249371     -3.751052      2.479667
  H       1.564544     -4.073669      0.190290
  H      -0.030950     -2.238841      0.701872
  H      -9.181234     -3.522979      5.711947
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  H      -6.894432     -1.843549      3.338185
  H      -8.561533     -1.866136      3.956043
  H      -6.248500     -2.984008      1.336958
  H      -6.914510     -4.063114     -0.801868
  H      -8.663696     -6.647520     -3.949983
  H      -7.291044     -8.698803     -4.187291
  H      -6.229040     -9.740440     -2.182629
  H      -6.587822     -8.718947      0.066970
  H      -7.992026     -6.694863      0.312163
  H     -10.954971     -4.421111      0.650076
  H     -10.300984     -3.271000      2.751367
  H      -5.703444     -6.262282      7.055991
  H      -5.661569     -4.484701      7.122619
  H      -5.217762     -5.438671      8.565222
  H      -3.236899     -6.336986      7.364698
  H      -3.029996     -4.313443      8.711834
  H      -3.429684     -3.292277      7.317679
  H      -1.045860     -6.247834      7.474529
  H       1.321704     -6.071078      6.829457
  H       3.195885     -4.712007      8.686430
  H       4.502302     -6.607853      9.621051
  H       5.860365     -8.057113      8.112714
  H       5.887071     -7.604054      5.657284
  H       4.541254     -5.739795      4.721354
  H       0.858825     -1.815899      6.302832
  H      -1.546436     -2.018628      6.876565
  N      -4.233191     -2.595303      5.210141
  H      -4.825063     -1.884435      5.665343
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882874170539
  N      -3.577742     -3.565452      2.469480
  C      -3.450848     -4.543446      1.390428
  C      -3.403624     -5.958646      1.938234
  N      -4.423305     -6.125980      2.990046
  C      -5.794072     -6.225974      2.456175
  C      -6.789741     -5.713746      3.484660
  N      -6.304165     -4.461243      4.069406
  Mo     -4.369981     -4.113997      4.232964
  N      -3.600697     -5.448213      5.523387
  C      -3.098299     -6.694296      4.954173
  C      -4.086862     -7.221751      3.921650
  H      -2.958652     -7.456974      5.739144
  H      -2.105027     -6.548429      4.487371
  H      -5.010839     -7.520677      4.436009
  H      -3.695758     -8.098977      3.371623
  H      -7.757022     -5.572722      2.975813
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  H      -2.422249     -6.124794      2.402911
  H      -3.534675     -6.704216      1.130609
  C      -3.978595     -1.080910      2.329275
  C      -3.018857     -2.249026      2.115801
  C      -1.681273     -1.999362      2.859401
  C      -0.666630     -3.074425      2.590175
  C      -0.495111     -4.144157      3.479162
  C       0.417225     -5.164508      3.206588
  C       1.162571     -5.143104      2.022753
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  C       6.264917     -6.191687      2.275532
  C       6.476448     -4.853577      2.623692
  C       5.385532     -3.984744      2.685753
  C       4.094231     -4.436066      2.404418
  C       0.987509     -4.089888      1.113518
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  C      -8.534944     -4.260933      5.213383
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  C      -7.652993     -3.900915     -0.013363
  C      -8.974539     -4.330945     -0.201295
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  C       0.701121     -5.174706      6.855203
  C       1.254602     -3.929916      6.526085
  S       2.916675     -3.727551      5.939221
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  H      -4.243144     -0.994902      3.391898
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  H      -1.067642     -4.169823      4.407784
  H       0.566459     -5.974207      3.922105
  H       4.822216     -7.702102      1.727485
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  H       1.565558     -4.074341      0.188212
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  H      -7.992092     -6.692748      0.311242
  H     -10.955751     -4.419640      0.650400
  H     -10.301337     -3.271074      2.752762
  H      -5.703176     -6.263865      7.057339
  H      -5.662260     -4.486150      7.121920
  H      -5.218313     -5.438212      8.565755
  H      -3.237134     -6.337533      7.365503
  H      -3.029531     -4.313115      8.711945
  H      -3.430137     -3.292927      7.317299
  H      -1.046442     -6.248562      7.472249
  H       1.320865     -6.071535      6.826246
  H       3.192383     -4.708528      8.685157
  H       4.500098     -6.600910      9.624371
  H       5.862329     -8.050677      8.120109
  H       5.891350     -7.601386      5.663734
  H       4.544249     -5.740809      4.723318
  H       0.858277     -1.815851      6.303113
  H      -1.546588     -2.018741      6.877854
  N      -4.232387     -2.596266      5.209639
  H      -4.822687     -1.881129      5.660087
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882877007213
  N      -3.576245     -3.566109      2.469866
  C      -3.449319     -4.543966      1.390812
  C      -3.403005     -5.959248      1.938573
  N      -4.423129     -6.125859      2.990012
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  C      -6.789971     -5.713319      3.482970
  N      -6.304112     -4.461532      4.068992
  Mo     -4.369842     -4.114323      4.233176
  N      -3.601540     -5.448397      5.523797
  C      -3.099423     -6.694770      4.954791
  C      -4.087827     -7.221717      3.922002
  H      -2.960263     -7.457364      5.739938
  H      -2.105848     -6.549320      4.488522
  H      -5.012298     -7.519790      4.435984
  H      -3.697299     -8.099393      3.372284
  H      -7.756476     -5.571203      2.972892
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  H      -2.521771     -4.374726      0.817455
  H      -4.284645     -4.439797      0.665595
  H      -2.421845     -6.125927      2.403516
  H      -3.534305     -6.704682      1.130875
  C      -3.978410     -1.081619      2.328892
  C      -3.018403     -2.249415      2.115286
  C      -1.680481     -1.998745      2.858007
  C      -0.665339     -3.073188      2.588496
  C      -0.494285     -4.143355      3.477118
  C       0.418133     -5.163615      3.204612
  C       1.164230     -5.141612      2.021129
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  C       3.887027     -5.775333      2.052589
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  C      -8.534099     -4.262654      5.214707
  C      -7.338424     -3.545557      4.581999
  C      -7.769197     -2.490805      3.516309
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  C      -7.286850     -3.291633      1.182105
  C      -7.655585     -3.900807     -0.012932
  C      -8.977181     -4.331171     -0.200292
  S      -9.480475     -5.108696     -1.717021
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  C      -0.642296     -5.268260      7.212308
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  C       1.254727     -3.931340      6.524995
  S       2.916617     -3.730079      5.937219
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  H      -4.241600     -0.994333      3.391724
  H      -3.510120     -0.140557      2.003215
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  H      -1.906901     -1.943161      3.933841
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  H      -1.067193     -4.169339      4.405452
  H       0.566751     -5.973634      3.919879
  H       4.823059     -7.701815      1.726537
  H       7.106955     -6.887238      2.229296
  H       7.482859     -4.497275      2.854337
  H       5.534197     -2.941991      2.972989
  H       3.252399     -3.751338      2.480388
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  H      -0.028031     -2.237618      0.699225
  H      -9.181721     -3.527233      5.713264
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  H      -9.147253     -4.801800      4.479545
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  H      -8.563382     -1.869087      3.959696
  H      -6.251168     -2.983810      1.338432
  H      -6.918192     -4.060494     -0.801387
  H      -8.671229     -6.643127     -3.950391
  H      -7.299791     -8.694868     -4.191010
  H      -6.234553     -9.737577     -2.188598
  H      -6.588710     -8.716796      0.061901
  H      -7.992387     -6.692706      0.310720
  H     -10.957845     -4.421162      0.652162
  H     -10.302657     -3.272906      2.754938
  H      -5.703199     -6.263895      7.059397
  H      -5.662699     -4.486069      7.121183
  H      -5.218466     -5.435665      8.566525
  H      -3.237788     -6.337506      7.365872
  H      -3.028804     -4.311416      8.711584
  H      -3.429844     -3.292827      7.315871
  H      -1.047117     -6.249227      7.470825
  H       1.320112     -6.073068      6.824746
  H       3.189682     -4.708622      8.684439
  H       4.498310     -6.598766      9.626772
  H       5.864339     -8.047983      8.125467
  H       5.896128     -7.600276      5.668532
  H       4.548192     -5.742166      4.725118
  H       0.859122     -1.816837      6.302710
  H      -1.545400     -2.018952      6.877447
  N      -4.232173     -2.596350      5.209178
  H      -4.820831     -1.876410      5.654024
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882878129432
  N      -3.575262     -3.567124      2.470435
  C      -3.448291     -4.545155      1.391617
  C      -3.402843     -5.960377      1.939589
  N      -4.423467     -6.126236      2.990635
  C      -5.793687     -6.225567      2.455204
  C      -6.790574     -5.713103      3.482197
  N      -6.304480     -4.461713      4.068868
  Mo     -4.370165     -4.114730      4.233618
  N      -3.602689     -5.448536      5.524625
  C      -3.100753     -6.695182      4.956020
  C      -4.089030     -7.222011      3.923076
  H      -2.962076     -7.457705      5.741328
  H      -2.106966     -6.550085      4.490090
  H      -5.013796     -7.519369      4.436955
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  H      -7.756582     -5.570495      2.971312
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  H      -2.421941     -6.127473      2.404926
  H      -3.534138     -6.705886      1.131971
  C      -3.978159     -1.082707      2.328033
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  C      -0.493864     -4.143452      3.476020
  C       0.418725     -5.163592      3.203713
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  C      -7.287225     -3.291029      1.182606
  C      -7.655678     -3.899984     -0.012600
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  C      -7.047438     -8.268324     -0.822534
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  C      -0.643185     -5.268778      7.211058
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  H      -4.240994     -0.994518      3.390860
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  H      -1.906276     -1.943141      3.933096
  H      -1.286704     -1.019803      2.539195
  H      -1.067340     -4.169814      4.403947
  H       0.566915     -5.973894      3.918764
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  H       7.108816     -6.885518      2.227378
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  H       5.534979     -2.941628      2.975922
  H       3.253298     -3.751141      2.482835
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  H      -0.025738     -2.236387      0.699366
  H      -9.182471     -3.528108      5.713112
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  H      -6.858988     -2.961107      5.380836
  H      -6.898064     -1.843971      3.341112
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  H      -6.251633     -2.983084      1.339280
  H      -6.918186     -4.059348     -0.801032
  H      -8.673640     -6.644011     -3.950179
  H      -7.302979     -8.696252     -4.190642
  H      -6.236090     -9.737831     -2.188465
  H      -6.587916     -8.715431      0.061611
  H      -7.990960     -6.690866      0.310354
  H     -10.957963     -4.421063      0.651813
  H     -10.303187     -3.273264      2.755145
  H      -5.704120     -6.263059      7.061294
  H      -5.663169     -4.485195      7.121670
  H      -5.218922     -5.433687      8.567704
  H      -3.238861     -6.337357      7.366720
  H      -3.028664     -4.310297      8.711733
  H      -3.429958     -3.292589      7.315384
  H      -1.048342     -6.249675      7.469291
  H       1.318703     -6.074382      6.822499
  H       3.186316     -4.710773      8.682982
  H       4.495511     -6.600129      9.626472
  H       5.864851     -8.047470      8.126556
  H       5.899665     -7.598697      5.669726
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  H       0.859342     -1.817626      6.302335
  H      -1.544860     -2.018926      6.877558
  N      -4.232331     -2.596361      5.208793
  H      -4.819877     -1.873017      5.649522
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882879067682
  N      -3.574625     -3.567138      2.471197
  C      -3.447455     -4.545322      1.392576
  C      -3.402680     -5.960486      1.940671
  N      -4.423769     -6.125901      2.991314
  C      -5.793755     -6.225064      2.455189
  C      -6.791116     -5.712480      3.481601
  N      -6.305056     -4.461231      4.068576
  Mo     -4.370758     -4.114361      4.234201
  N      -3.603592     -5.447837      5.525457
  C      -3.101727     -6.694668      4.957190
  C      -4.089875     -7.221572      3.924122
  H      -2.963372     -7.457160      5.742582
  H      -2.107843     -6.549744      4.491424
  H      -5.014796     -7.518437      4.438018
  H      -3.700089     -8.099873      3.374918
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  H      -3.533818     -6.706056      1.133085
  C      -3.978604     -1.082927      2.327543
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  C      -1.679959     -1.997790      2.856781
  C      -0.663865     -3.071302      2.587447
  C      -0.493708     -4.142140      3.475312
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  C       1.166596     -5.139096      2.020709
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  C       0.993156     -4.084613      1.112686
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  H      -1.067803     -4.168823      4.402796
  H       0.567050     -5.972589      3.918103
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  H       1.572961     -4.067786      0.188500
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  H      -6.586358     -8.715444      0.061718
  H      -7.990106     -6.691354      0.310300
  H     -10.958577     -4.422346      0.651716
  H     -10.304070     -3.273897      2.754738
  H      -5.705258     -6.260478      7.063067
  H      -5.662932     -4.482633      7.122871
  H      -5.218874     -5.430965      8.569045
  H      -3.239887     -6.336481      7.367669
  H      -3.028392     -4.308438      8.711804
  H      -3.429197     -3.291530      7.314704
  H      -1.049387     -6.249935      7.468907
  H       1.317704     -6.076228      6.822046
  H       3.184349     -4.716031      8.682217
  H       4.493373     -6.606090      9.624960
  H       5.864568     -8.051255      8.124853
  H       5.901831     -7.599650      5.668573
  H       4.553714     -5.741828      4.724800
  H       0.860974     -1.819116      6.301909
  H      -1.543211     -2.018876      6.877036
  N      -4.232927     -2.595713      5.208769
  H      -4.819108     -1.869538      5.646591
118
Coordinates from ORCA-job /scratch/magstr/orcajob__5655481-0857/orca E -7538.882879124851
  N      -3.574474     -3.567803      2.471798
  C      -3.447282     -4.546290      1.393446
  C      -3.403062     -5.961315      1.941852
  N      -4.424470     -6.126256      2.992262
  C      -5.794367     -6.225210      2.455828
  C      -6.791814     -5.712194      3.481976
  N      -6.305643     -4.460881      4.068741
  Mo     -4.371306     -4.114502      4.234767
  N      -3.604406     -5.447733      5.526316
  C      -3.102748     -6.694815      4.958440
  C      -4.090945     -7.221766      3.925396
  H      -2.964747     -7.457226      5.743969
  H      -2.108795     -6.550225      4.492721
  H      -5.015956     -7.518207      4.439377
  H      -3.701376     -8.100312      3.376437
  H      -7.757449     -5.569667      2.970374
  H      -6.963502     -6.474122      4.269170
  H      -5.851282     -5.587990      1.563719
  H      -6.029588     -7.261905      2.150273
  H      -2.518727     -4.378321      0.821261
  H      -4.281484     -4.441535      0.666959
  H      -2.422569     -6.128983      2.407841
  H      -3.534149     -6.707053      1.134412
  C      -3.978950     -1.083751      2.326935
  C      -3.018043     -2.251157      2.114941
  C      -1.680085     -1.997867      2.856568
  C      -0.663687     -3.071116      2.587348
  C      -0.493665     -4.142139      3.474960
  C       0.419311     -5.161949      3.202911
  C       1.167147     -5.138559      2.020672
  S       2.298797     -6.466288      1.672832
  C       3.890312     -5.771245      2.052430
  C       4.986313     -6.649202      1.988374
  C       6.269786     -6.187273      2.274634
  C       6.480908     -4.850176      2.626955
  C       5.389760     -3.981791      2.691450
  C       4.098620     -4.432551      2.408493
  C       0.993900     -4.083832      1.112823
  C       0.096733     -3.058789      1.406464
  C      -8.535451     -4.262287      5.215088
  C      -7.339984     -3.545069      4.582178
  C      -7.771510     -2.490689      3.516356
  C      -8.223421     -3.070115      2.207971
  C      -7.287822     -3.291684      1.182402
  C      -7.655787     -3.901279     -0.012637
  C      -8.977100     -4.332111     -0.200569
  S      -9.480112     -5.110015     -1.717265
  C      -8.424142     -6.537672     -1.803186
  C      -8.225755     -7.111469     -3.068947
  C      -7.449550     -8.262922     -3.199930
  C      -6.849944     -8.845189     -2.079908
  C      -7.045330     -8.269005     -0.821902
  C      -7.833872     -7.127575     -0.676468
  C      -9.927860     -4.095324      0.799620
  C      -9.552351     -3.456010      1.982969
  C      -5.160164     -5.395738      7.471422
  C      -3.702676     -5.405027      6.994447
  C      -2.934188     -4.226883      7.614713
  C      -1.479784     -4.142302      7.230133
  C      -0.644118     -5.269552      7.210167
  C       0.698941     -5.179017      6.851083
  C       1.254651     -3.935008      6.522769
  S       2.916557     -3.734922      5.934896
  C       3.786085     -5.115826      6.642869
  C       3.773639     -5.359471      8.024799
  C       4.510037     -6.420687      8.548279
  C       5.282279     -7.229291      7.706481
  C       5.305947     -6.975175      6.334303
  C       4.552414     -5.928345      5.797464
  C       0.440367     -2.794633      6.556044
  C      -0.909031     -2.908317      6.890216
  H      -4.241966     -0.994841      3.389647
  H      -3.511439     -0.142824      1.999718
  H      -4.901352     -1.227629      1.746827
  H      -2.786892     -2.289942      1.034856
  H      -1.906021     -1.941112      3.932454
  H      -1.287647     -1.018818      2.537340
  H      -1.068167     -4.169033      4.402171
  H       0.567247     -5.972582      3.917637
  H       4.827573     -7.696297      1.721543
  H       7.110995     -6.881349      2.225862
  H       7.485456     -4.492576      2.856255
  H       5.535759     -2.938950      2.979149
  H       3.254370     -3.748747      2.485155
  H       1.573948     -4.066664      0.188801
  H      -0.023362     -2.233162      0.699967
  H      -9.183573     -3.526603      5.712612
  H      -8.196012     -4.983143      5.972578
  H      -9.147860     -4.802197      4.479867
  H      -6.859954     -2.959853      5.380209
  H      -6.900094     -1.842952      3.340362
  H      -8.566627     -1.869980      3.959544
  H      -6.252316     -2.983592      1.339336
  H      -6.918036     -4.061045     -0.800758
  H      -8.673948     -6.647587     -3.949836
  H      -7.302021     -8.698990     -4.189632
  H      -6.233572     -9.738749     -2.187285
  H      -6.585296     -8.715317      0.062370
  H      -7.989332     -6.691384      0.310360
  H     -10.958189     -4.422269      0.650963
  H     -10.304290     -3.273548      2.753880
  H      -5.706403     -6.258665      7.064326
  H      -5.662876     -4.480835      7.124122
  H      -5.219126     -5.429478      8.570186
  H      -3.240796     -6.335959      7.368791
  H      -3.028350     -4.307570      8.712136
  H      -3.428963     -3.290926      7.314776
  H      -1.050155     -6.250100      7.468302
  H       1.316875     -6.077083      6.821025
  H       3.183105     -4.718800      8.681262
  H       4.491908     -6.609501      9.623299
  H       5.863750     -8.053530      8.122800
  H       5.902091     -7.600262      5.666924
  H       4.554219     -5.741800      4.723795
  H       0.861455     -1.819784      6.301629
  H      -1.542685     -2.018792      6.877199
  N      -4.233082     -2.595532      5.208731
  H      -4.818197     -1.867819      5.645364
