81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661774-i2QD/orca E -5654.092783624651
  N      -2.590050     -3.532472      2.925400
  C      -1.855529     -4.295307      1.934789
  C      -2.071420     -5.791506      2.187148
  N      -3.473787     -6.040759      2.548703
  C      -4.321478     -6.077487      1.348518
  C      -5.753376     -5.680229      1.714857
  N      -5.717495     -4.563789      2.640725
  Mo     -4.109677     -4.443124      3.819017
  N      -3.888338     -5.844172      5.309665
  C      -3.189441     -7.009415      4.798166
  C      -3.614949     -7.262154      3.348487
  H      -3.424053     -7.913523      5.379509
  H      -2.092022     -6.869967      4.839918
  H      -4.674486     -7.528071      3.362755
  H      -3.039870     -8.092138      2.921275
  H      -6.302760     -5.415975      0.797743
  H      -6.275280     -6.545974      2.159984
  H      -3.932833     -5.332334      0.649883
  H      -4.298220     -7.062886      0.870353
  H      -0.776500     -4.082963      1.974127
  H      -2.197725     -4.028797      0.916198
  H      -1.447251     -6.083292      3.034323
  H      -1.770684     -6.379904      1.313078
  C      -5.745560     -0.446101      1.356474
  C      -4.308193     -0.945223      1.399301
  N      -4.014100     -1.669264      2.633591
  C      -2.614023     -2.120607      2.709922
  C      -1.886870     -1.315485      3.829500
  C      -0.383871     -1.236463      3.613171
  F       0.151944     -2.510538      3.645250
  C      -7.470065     -0.714825      4.694071
  C      -7.920516     -2.049541      4.111399
  N      -6.807228     -2.722221      3.471190
  C      -7.006838     -4.067889      2.998402
  C      -7.647846     -5.006472      4.085859
  C      -6.683296     -4.955544      5.235601
  F      -6.550996     -6.170018      5.897663
  C      -0.513044     -3.465071      7.504237
  C      -0.941322     -4.301945      6.294428
  N      -2.373703     -4.184844      6.015097
  C      -3.324761     -5.235295      6.480614
  C      -2.790739     -6.206091      7.551047
  C      -3.952391     -6.964878      8.182489
  F      -3.468597     -7.981543      8.961727
  H      -5.966398     -0.049448      0.371020
  H      -5.887003      0.342024      2.090349
  H      -6.427595     -1.260501      1.587425
  H      -3.628043     -0.088192      1.331048
  H      -4.121995     -1.585794      0.518332
  H      -4.553857     -2.541595      2.630620
  H      -2.099051     -1.873862      1.762057
  H      -2.084272     -1.798753      4.790525
  H      -2.291391     -0.302486      3.850310
  H      -0.130102     -0.821586      2.633920
  H       0.113751     -0.674776      4.408047
  H      -7.083759     -0.071036      3.911724
  H      -6.680803     -0.879043      5.427212
  H      -8.307055     -0.221961      5.177687
  H      -8.709143     -1.880836      3.368756
  H      -8.361972     -2.641813      4.931649
  H      -6.032860     -2.778803      4.107337
  H      -7.689152     -4.050376      2.126049
  H      -8.660626     -4.688628      4.331937
  H      -7.702232     -6.023624      3.696580
  H      -5.692864     -4.755162      4.736235
  H      -6.933908     -4.216632      6.009703
  H      -0.792946     -2.424173      7.353993
  H       0.563301     -3.528876      7.625460
  H      -0.992700     -3.817293      8.413164
  H      -0.407831     -3.932407      5.414308
  H      -0.630193     -5.342497      6.449517
  H      -2.547559     -4.265395      5.002711
  H      -4.151425     -4.690838      6.989849
  H      -2.093945     -6.931350      7.130080
  H      -2.270129     -5.639978      8.323844
  H      -4.551204     -6.318491      8.832551
  H      -4.598989     -7.414879      7.422168
  N      -3.604690     -3.130432      5.418620
  H      -2.607658     -2.923941      5.459219
  H      -3.850418     -3.509443      6.332037
  H      -4.075673     -2.229227      5.352557
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661774-i2QD/orca E -5654.183992082260
  N      -2.602110     -3.515358      2.928480
  C      -1.868142     -4.284879      1.937140
  C      -2.069627     -5.780618      2.193590
  N      -3.470462     -6.043479      2.560231
  C      -4.323580     -6.088283      1.359070
  C      -5.756099     -5.705824      1.728584
  N      -5.730529     -4.585191      2.654983
  Mo     -4.119997     -4.444978      3.833848
  N      -3.876888     -5.858824      5.325290
  C      -3.167936     -7.018256      4.807027
  C      -3.597242     -7.269897      3.361238
  H      -3.395005     -7.928374      5.383972
  H      -2.071147     -6.871271      4.848949
  H      -4.656014     -7.545528      3.377345
  H      -3.015684     -8.094817      2.929418
  H      -6.309466     -5.447381      0.811382
  H      -6.269807     -6.576633      2.175207
  H      -3.943077     -5.339042      0.658266
  H      -4.290855     -7.074966      0.880723
  H      -0.789319     -4.067906      1.972889
  H      -2.215052     -4.022419      0.918860
  H      -1.439274     -6.067178      3.040070
  H      -1.767258     -6.368803      1.318242
  C      -5.727200     -0.365589      1.339455
  C      -4.297454     -0.892657      1.361629
  N      -4.001303     -1.604433      2.604594
  C      -2.606866     -2.089105      2.684799
  C      -1.858305     -1.259369      3.773891
  C      -0.356490     -1.208610      3.543281
  F       0.169891     -2.494277      3.613961
  C      -7.487215     -0.700125      4.637405
  C      -7.953201     -2.047823      4.096344
  N      -6.841956     -2.737128      3.467758
  C      -7.031954     -4.097365      3.013519
  C      -7.666610     -5.033799      4.108274
  C      -6.708655     -4.973780      5.265299
  F      -6.575449     -6.185759      5.934259
  C      -0.490763     -3.522495      7.562046
  C      -0.915336     -4.343645      6.340147
  N      -2.353267     -4.213587      6.056540
  C      -3.308923     -5.270930      6.509348
  C      -2.774575     -6.254866      7.564542
  C      -3.934754     -7.023341      8.187284
  F      -3.445333     -8.055731      8.956909
  H      -5.960252      0.024996      0.350603
  H      -5.844359      0.435737      2.069767
  H      -6.421880     -1.165544      1.592962
  H      -3.598738     -0.050928      1.271134
  H      -4.138420     -1.548247      0.484759
  H      -4.565519     -2.460407      2.619877
  H      -2.089203     -1.873688      1.730100
  H      -2.049838     -1.702168      4.751241
  H      -2.249649     -0.238874      3.763997
  H      -0.107203     -0.828258      2.546654
  H       0.154626     -0.624180      4.315535
  H      -7.098925     -0.080689      3.829246
  H      -6.691895     -0.848684      5.371445
  H      -8.317925     -0.183769      5.114283
  H      -8.745888     -1.894911      3.352444
  H      -8.395247     -2.617757      4.933654
  H      -6.061284     -2.773872      4.108827
  H      -7.712756     -4.091876      2.140166
  H      -8.683557     -4.719227      4.349025
  H      -7.712706     -6.056066      3.725311
  H      -5.713694     -4.769944      4.764998
  H      -6.962600     -4.232150      6.035807
  H      -0.766558     -2.475754      7.423657
  H       0.587814     -3.590856      7.689326
  H      -0.976880     -3.884324      8.467409
  H      -0.376737     -3.966123      5.464741
  H      -0.606914     -5.389166      6.484189
  H      -2.528622     -4.281995      5.030697
  H      -4.137302     -4.735177      7.028405
  H      -2.076363     -6.974906      7.131977
  H      -2.252283     -5.697841      8.345551
  H      -4.534001     -6.383737      8.846750
  H      -4.582938     -7.463181      7.419920
  N      -3.677545     -3.087538      5.431665
  H      -2.695007     -2.851541      5.477508
  H      -3.931291     -3.461161      6.341898
  H      -4.179804     -2.190074      5.352637
