78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668052-4MHx/orca E -6612.205965506510
  N      -2.789988     -3.610643      2.413129
  C      -2.186444     -4.538684      1.463843
  C      -2.099678     -5.895717      2.134562
  N      -3.376484     -6.101931      2.830207
  C      -4.420342     -6.465454      1.853493
  C      -5.756811     -6.230134      2.530720
  N      -5.600474     -5.037440      3.355738
  Mo     -4.033825     -4.092750      3.876931
  N      -3.368322     -5.292435      5.262278
  C      -2.707189     -6.583226      5.089666
  C      -3.243205     -7.194670      3.812574
  H      -2.875889     -7.249104      5.940136
  H      -1.622584     -6.403781      5.033394
  H      -4.223458     -7.634334      4.009508
  H      -2.581087     -7.977525      3.429217
  H      -6.550480     -6.083763      1.788549
  H      -6.067963     -7.074538      3.162299
  H      -4.345372     -5.821815      0.973445
  H      -4.304290     -7.507458      1.537914
  H      -1.196272     -4.218802      1.133789
  H      -2.814862     -4.566588      0.561666
  H      -1.288273     -5.887313      2.869550
  H      -1.915598     -6.691914      1.404953
  C      -2.285835     -2.327187      2.305572
  C      -0.931855     -2.075929      2.076222
  C      -0.439740     -0.789443      1.868871
  C       1.003291     -0.635196      1.705719
  O       1.803747     -1.551045      1.674487
  C       1.519882      0.793286      1.571099
  O       2.040487      1.325066      0.658330
  F       1.360965      1.470202      2.752678
  C      -1.327436      0.309313      1.808692
  C      -2.650342      0.107843      2.065891
  C      -3.153530     -1.180698      2.387624
  C      -4.474113     -1.346548      2.799913
  O      -4.866944     -2.440280      3.328632
  C      -6.867648     -4.734625      3.915340
  C      -7.169629     -5.243345      5.175238
  C      -8.409146     -4.998126      5.759831
  C      -8.692546     -5.391510      7.165149
  O      -9.701181     -5.955235      7.538478
  C      -7.675998     -4.868255      8.138002
  O      -6.734873     -4.141559      7.917147
  F      -8.086463     -5.006947      9.426242
  C      -9.389989     -4.307250      5.044281
  C      -9.097067     -3.804938      3.793237
  C      -7.836344     -3.990371      3.217620
  C      -7.534008     -3.380596      1.911690
  O      -8.307549     -2.723325      1.262780
  C      -3.435076     -4.925751      6.606251
  C      -4.035354     -5.758900      7.540783
  C      -4.101656     -5.399522      8.884238
  C      -4.870853     -6.189439      9.860565
  O      -4.602643     -6.225770     11.059581
  C      -6.064907     -6.886152      9.331391
  O      -6.589324     -6.781969      8.239716
  F      -6.688494     -7.640015     10.273520
  C      -3.404652     -4.259601      9.329327
  C      -2.785401     -3.433156      8.430049
  C      -2.841727     -3.702497      7.045105
  C      -2.341350     -2.802870      6.069901
  O      -2.663790     -2.884215      4.857600
  H      -0.194011     -2.864741      2.117391
  H      -0.956740      1.296913      1.584316
  H      -3.339799      0.936923      2.074301
  H      -5.199538     -0.535600      2.713296
  H      -6.441863     -5.839659      5.708716
  H     -10.360562     -4.156217      5.489881
  H      -9.834687     -3.249655      3.233384
  H      -6.496891     -3.554107      1.556151
  H      -4.501631     -6.675661      7.216031
  H      -3.405386     -4.043069     10.386037
  H      -2.288638     -2.536654      8.766235
  H      -1.671163     -1.992788      6.373309
  N      -5.332460     -3.677178      5.513313
  H      -5.076854     -2.826814      6.013222
  H      -5.339401     -4.421031      6.209729
  H      -6.302008     -3.552999      5.225359
78
Coordinates from ORCA-job /scratch/magstr/orcajob__5668052-4MHx/orca E -6612.235496963722
  N      -2.783665     -3.567126      2.424630
  C      -2.233269     -4.516260      1.458937
  C      -2.156827     -5.870371      2.130372
  N      -3.420145     -6.050831      2.864153
  C      -4.484738     -6.391529      1.904226
  C      -5.798035     -6.138130      2.587980
  N      -5.636916     -4.950429      3.426052
  Mo     -4.003629     -4.019972      3.941489
  N      -3.317772     -5.246058      5.320501
  C      -2.698928     -6.556473      5.111394
  C      -3.286138     -7.148725      3.849162
  H      -2.857191     -7.222568      5.965917
  H      -1.610372     -6.407368      5.017415
  H      -4.272977     -7.566222      4.069979
  H      -2.651025     -7.947059      3.445278
  H      -6.593258     -5.977017      1.847627
  H      -6.117423     -6.984725      3.216692
  H      -4.406208     -5.744703      1.024987
  H      -4.391045     -7.436582      1.582887
  H      -1.244882     -4.219417      1.097895
  H      -2.889516     -4.533014      0.574625
  H      -1.323305     -5.879722      2.842343
  H      -2.012744     -6.674157      1.396352
  C      -2.248310     -2.291971      2.295815
  C      -0.893590     -2.080185      2.015865
  C      -0.372491     -0.806765      1.789134
  C       1.074312     -0.695136      1.571087
  O       1.846655     -1.638055      1.510229
  C       1.638489      0.716931      1.414010
  O       2.144670      1.224610      0.472223
  F       1.547461      1.396798      2.605028
  C      -1.230647      0.320141      1.761311
  C      -2.553171      0.156870      2.068069
  C      -3.080877     -1.118226      2.408627
  C      -4.394220     -1.240987      2.869650
  O      -4.811842     -2.325256      3.415886
  C      -6.971439     -4.746526      3.910800
  C      -7.366890     -5.368146      5.102859
  C      -8.671215     -5.236970      5.581193
  C      -9.072281     -5.762033      6.920765
  O     -10.081781     -6.406946      7.125698
  C      -8.205130     -5.278692      8.061690
  O      -7.296669     -4.484076      8.016426
  F      -8.763384     -5.558499      9.269979
  C      -9.621716     -4.542697      4.821388
  C      -9.241844     -3.932447      3.639417
  C      -7.920672     -4.009897      3.174413
  C      -7.536425     -3.294754      1.940580
  O      -8.293778     -2.634393      1.261783
  C      -3.319892     -4.882006      6.675622
  C      -3.906852     -5.702304      7.632591
  C      -3.912516     -5.344326      8.984725
  C      -4.665887     -6.115193      9.991838
  O      -4.346430     -6.162670     11.181742
  C      -5.914006     -6.775396      9.514270
  O      -6.485843     -6.644191      8.446594
  F      -6.513448     -7.511335     10.483344
  C      -3.165438     -4.222155      9.406051
  C      -2.560723     -3.407264      8.481064
  C      -2.679302     -3.671710      7.094795
  C      -2.196135     -2.778515      6.104277
  O      -2.559698     -2.846002      4.891458
  H      -0.176678     -2.894928      2.030110
  H      -0.839130      1.302127      1.522117
  H      -3.221178      1.010254      2.101573
  H      -5.097157     -0.404781      2.806075
  H      -6.658633     -5.972649      5.659811
  H     -10.642752     -4.477783      5.179587
  H      -9.959472     -3.375712      3.045992
  H      -6.460540     -3.387355      1.671194
  H      -4.411426     -6.608635      7.321005
  H      -3.118620     -4.006247     10.467101
  H      -2.026214     -2.519104      8.800124
  H      -1.492883     -1.984958      6.387119
  N      -5.218892     -3.470423      5.625224
  H      -4.887476     -2.616261      6.081993
  H      -5.246650     -4.181495      6.356617
  H      -6.188950     -3.292126      5.376196
