108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.082902513319
  N      -3.691690     -3.278001      2.098330
  C      -3.755348     -4.170151      0.981116
  C      -2.981395     -5.465076      1.293388
  N      -3.546791     -6.045993      2.503025
  C      -4.779566     -6.760969      2.203473
  C      -5.643094     -6.768772      3.452688
  N      -5.756652     -5.422603      3.973503
  Mo     -4.032073     -4.379169      3.852652
  N      -2.711524     -5.394092      5.034852
  C      -1.801453     -6.132442      4.199451
  C      -2.597859     -6.931152      3.170054
  H      -1.177277     -6.840052      4.757870
  H      -1.102176     -5.459120      3.668166
  H      -3.156499     -7.696502      3.713365
  H      -1.938397     -7.430055      2.444144
  H      -6.611109     -7.211036      3.183288
  H      -5.189662     -7.439066      4.207664
  H      -5.319548     -6.220478      1.425566
  H      -4.573262     -7.780767      1.842424
  H      -3.383612     -3.753024      0.037280
  H      -4.807512     -4.422185      0.811668
  H      -1.937796     -5.206683      1.492246
  H      -3.013627     -6.177394      0.452906
  C       1.508646     -0.043018      1.689624
  C       0.315954     -0.975435      1.892568
  C      -0.627518     -1.120211      0.687147
  C      -1.226814      0.241112      0.312930
  C       0.166899     -1.623309     -0.531344
  C      -1.728603     -2.195381      0.914662
  C      -2.615105     -2.282403      2.187088
  C      -1.785215     -2.704920      3.421209
  C      -3.306661     -0.923378      2.422145
  C      -7.474521     -2.670239      0.859783
  C      -7.350718     -3.858497      1.808582
  C      -8.591722     -4.155456      2.664798
  C      -9.144207     -2.881886      3.316158
  C      -9.710911     -4.720236      1.770468
  C      -8.280764     -5.264476      3.699742
  C      -7.032671     -5.217584      4.645157
  C      -7.269966     -6.324958      5.708798
  C      -7.038952     -3.896560      5.410462
  C      -0.442901     -2.767588      9.992524
  C      -1.126527     -3.353070      8.757737
  C      -0.482649     -4.625685      8.171553
  C      -0.645603     -5.798385      9.139869
  C       1.022476     -4.386337      7.964214
  C      -1.046376     -4.939002      6.760186
  C      -2.469215     -5.507832      6.464582
  C      -3.572631     -4.717422      7.166352
  C      -2.618777     -6.987352      6.892878
  H       1.185447      0.963705      1.439197
  H       2.084549      0.008497      2.612339
  H       2.168513     -0.404126      0.905524
  H       0.700237     -1.963155      2.156727
  H      -0.258001     -0.602291      2.740310
  H      -2.033288      0.118809     -0.407051
  H      -1.614707      0.763535      1.180927
  H      -0.468445      0.870690     -0.147111
  H       0.712884     -2.534048     -0.290514
  H       0.879329     -0.876331     -0.870880
  H      -0.507799     -1.839511     -1.357786
  H      -2.407270     -2.079684      0.065246
  H      -1.237910     -3.167300      0.807485
  H      -1.481302     -1.865564      4.046528
  H      -0.889556     -3.246148      3.122610
  H      -2.427211     -3.387882      4.012156
  H      -4.173251     -1.071997      3.060427
  H      -2.640726     -0.196861      2.880949
  H      -3.667886     -0.527941      1.476615
  H      -6.556560     -2.572021      0.283457
  H      -8.298767     -2.798372      0.160907
  H      -7.624251     -1.743330      1.406349
  H      -6.487929     -3.697078      2.464569
  H      -7.143018     -4.753747      1.215565
  H      -9.666793     -2.282270      2.573831
  H      -9.857498     -3.134483      4.097908
  H      -8.358295     -2.272144      3.746384
  H     -10.582229     -4.976085      2.371033
  H      -9.381203     -5.618028      1.250005
  H     -10.019641     -3.991185      1.025212
  H      -8.229191     -6.200632      3.140060
  H      -9.154466     -5.347495      4.352073
  H      -6.363539     -6.461790      6.295692
  H      -7.533779     -7.277531      5.255962
  H      -8.076601     -6.036105      6.379094
  H      -8.041356     -3.684015      5.771060
  H      -6.377622     -3.968359      6.268970
  H      -6.712543     -3.101033      4.754247
  H      -0.349943     -3.509558     10.781301
  H       0.545117     -2.379684      9.759575
  H      -1.041752     -1.943554     10.377165
  H      -1.143290     -2.583564      7.981408
  H      -2.156672     -3.576813      9.029316
  H      -0.323344     -6.725674      8.672861
  H      -1.678808     -5.906269      9.456922
  H      -0.036139     -5.643006     10.027754
  H       1.486307     -5.258458      7.506601
  H       1.524280     -4.205021      8.910594
  H       1.189798     -3.531148      7.311942
  H      -0.343715     -5.640481      6.303954
  H      -0.978858     -4.012426      6.179085
  H      -3.679883     -5.019361      8.204741
  H      -3.355285     -3.655890      7.124629
  H      -4.499249     -4.925247      6.631994
  H      -3.497404     -7.397120      6.395494
  H      -1.755631     -7.587244      6.614367
  H      -2.760375     -7.081159      7.964312
  N      -5.164401     -2.682503      4.465886
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.126474475176
  N      -3.652902     -3.264109      2.102440
  C      -3.731401     -4.159080      0.972902
  C      -2.971337     -5.461498      1.273428
  N      -3.547471     -6.038067      2.495659
  C      -4.797342     -6.735318      2.195776
  C      -5.647506     -6.730054      3.447143
  N      -5.750265     -5.378890      3.984543
  Mo     -4.002326     -4.348804      3.864113
  N      -2.698899     -5.383549      5.036789
  C      -1.795931     -6.149283      4.196873
  C      -2.604968     -6.942833      3.172301
  H      -1.182282     -6.863359      4.762332
  H      -1.083594     -5.491345      3.660967
  H      -3.178463     -7.698810      3.719437
  H      -1.953901     -7.456726      2.446186
  H      -6.624592     -7.157690      3.180724
  H      -5.200175     -7.411605      4.197895
  H      -5.332885     -6.185045      1.416642
  H      -4.607163     -7.759209      1.832617
  H      -3.359594     -3.740303      0.027837
  H      -4.790365     -4.400933      0.803958
  H      -1.920320     -5.217443      1.469157
  H      -3.015254     -6.175866      0.431239
  C       1.583021     -0.074908      1.647580
  C       0.379560     -0.996494      1.862503
  C      -0.577612     -1.136347      0.662843
  C      -1.167668      0.233201      0.288603
  C       0.201315     -1.653429     -0.562684
  C      -1.688177     -2.201828      0.904644
  C      -2.560804     -2.270126      2.187284
  C      -1.718663     -2.690026      3.416705
  C      -3.242861     -0.907242      2.434632
  C      -7.608242     -2.523467      0.941426
  C      -7.413236     -3.744335      1.840370
  C      -8.646193     -4.175257      2.657167
  C      -9.302513     -2.972727      3.355388
  C      -9.702354     -4.779294      1.709966
  C      -8.282507     -5.312380      3.652708
  C      -7.069589     -5.246582      4.646270
  C      -7.262187     -6.422144      5.645174
  C      -7.202837     -3.983569      5.491317
  C      -0.412080     -2.729280      9.986794
  C      -1.098948     -3.319838      8.751965
  C      -0.470330     -4.612044      8.183419
  C      -0.657370     -5.773097      9.167984
  C       1.041686     -4.398430      7.980103
  C      -1.032295     -4.933360      6.770591
  C      -2.465104     -5.482168      6.478826
  C      -3.560255     -4.658555      7.167697
  C      -2.639968     -6.955083      6.925323
  H       1.268838      0.940955      1.394882
  H       2.171307     -0.024473      2.569072
  H       2.238191     -0.445027      0.855005
  H       0.756091     -1.992532      2.128856
  H      -0.187261     -0.614598      2.718040
  H      -1.986288      0.117174     -0.428014
  H      -1.546179      0.766655      1.161935
  H      -0.403346      0.857881     -0.182323
  H       0.742927     -2.574630     -0.322848
  H       0.922803     -0.911751     -0.914273
  H      -0.486684     -1.866861     -1.387120
  H      -2.376529     -2.084906      0.057503
  H      -1.205455     -3.183393      0.795795
  H      -1.402603     -1.851270      4.042778
  H      -0.826828     -3.244589      3.112139
  H      -2.358403     -3.364779      4.021055
  H      -4.105115     -1.058245      3.091680
  H      -2.565389     -0.179365      2.889163
  H      -3.617614     -0.504808      1.490149
  H      -6.685331     -2.326524      0.387284
  H      -8.411061     -2.677622      0.213534
  H      -7.839273     -1.631461      1.528566
  H      -6.577886     -3.548117      2.521805
  H      -7.124261     -4.597720      1.209946
  H      -9.854599     -2.371716      2.626902
  H     -10.015737     -3.313663      4.112073
  H      -8.568049     -2.325519      3.836091
  H     -10.570939     -5.128199      2.278639
  H      -9.293159     -5.630534      1.155525
  H     -10.050581     -4.037059      0.986217
  H      -8.155099     -6.219656      3.047669
  H      -9.170216     -5.483688      4.275427
  H      -6.360015     -6.534901      6.254534
  H      -7.455690     -7.370633      5.135611
  H      -8.106218     -6.215594      6.307870
  H      -8.239532     -3.872410      5.822090
  H      -6.569270     -4.058209      6.376187
  H      -6.914001     -3.107275      4.904745
  H      -0.333913     -3.465840     10.791310
  H       0.589357     -2.357742      9.756198
  H      -1.001192     -1.886698     10.361766
  H      -1.100640     -2.557388      7.961640
  H      -2.139530     -3.524804      9.019007
  H      -0.345557     -6.717778      8.713719
  H      -1.699648     -5.863587      9.483634
  H      -0.047633     -5.615993     10.062629
  H       1.496367     -5.288263      7.532909
  H       1.545587     -4.211673      8.931516
  H       1.228120     -3.549306      7.314280
  H      -0.335213     -5.654577      6.324011
  H      -0.946359     -4.012178      6.176176
  H      -3.674395     -4.943799      8.215803
  H      -3.330285     -3.594142      7.111108
  H      -4.498021     -4.854130      6.639219
  H      -3.528509     -7.361609      6.430597
  H      -1.781321     -7.576850      6.656333
  H      -2.785224     -7.031126      8.003300
  N      -5.002289     -2.696602      4.490069
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.165826215343
  N      -3.643309     -3.278785      2.105569
  C      -3.722300     -4.172709      0.960113
  C      -2.959203     -5.473217      1.244364
  N      -3.538118     -6.057935      2.474687
  C      -4.797348     -6.754362      2.172933
  C      -5.640718     -6.748958      3.426645
  N      -5.741064     -5.390296      3.978152
  Mo     -3.991716     -4.358372      3.868365
  N      -2.693737     -5.395605      5.029287
  C      -1.783533     -6.170104      4.184172
  C      -2.589568     -6.967960      3.158652
  H      -1.170841     -6.882537      4.755663
  H      -1.068290     -5.512973      3.649861
  H      -3.166654     -7.724853      3.705276
  H      -1.937545     -7.483466      2.432347
  H      -6.620030     -7.171862      3.161631
  H      -5.193799     -7.436397      4.173392
  H      -5.333223     -6.198824      1.393818
  H      -4.610569     -7.778632      1.805171
  H      -3.354700     -3.743236      0.017033
  H      -4.784103     -4.415902      0.790234
  H      -1.905359     -5.229836      1.439635
  H      -3.003284     -6.186463      0.398413
  C       1.585589     -0.061893      1.631076
  C       0.385262     -0.990194      1.852121
  C      -0.579918     -1.134239      0.655768
  C      -1.179001      0.235646      0.285398
  C       0.194495     -1.648847     -0.575714
  C      -1.685724     -2.205941      0.903735
  C      -2.547559     -2.272512      2.192581
  C      -1.693197     -2.683499      3.418535
  C      -3.236915     -0.915420      2.453712
  C      -7.620354     -2.501186      0.941553
  C      -7.419411     -3.725515      1.838190
  C      -8.649193     -4.160506      2.663934
  C      -9.299305     -2.956096      3.371577
  C      -9.711247     -4.763219      1.720438
  C      -8.283646     -5.303885      3.656532
  C      -7.070560     -5.253258      4.652356
  C      -7.265234     -6.435321      5.644945
  C      -7.193179     -3.994426      5.509820
  C      -0.433563     -2.711604      9.989492
  C      -1.114829     -3.308884      8.751770
  C      -0.481601     -4.605941      8.192015
  C      -0.673539     -5.763921      9.184352
  C       1.032974     -4.392689      7.994288
  C      -1.036719     -4.934669      6.775947
  C      -2.469313     -5.484590      6.482513
  C      -3.569394     -4.653068      7.163190
  C      -2.646520     -6.955871      6.934535
  H       1.266773      0.957971      1.379164
  H       2.182933     -0.007111      2.551490
  H       2.242228     -0.428190      0.831282
  H       0.767510     -1.988766      2.117617
  H      -0.181108     -0.611142      2.714313
  H      -2.004915      0.117147     -0.429623
  H      -1.557716      0.770516      1.163829
  H      -0.417533      0.867470     -0.191162
  H       0.743471     -2.572317     -0.339164
  H       0.914502     -0.901913     -0.933865
  H      -0.500011     -1.865869     -1.400091
  H      -2.381486     -2.093154      0.057821
  H      -1.198119     -3.189013      0.790885
  H      -1.377912     -1.843749      4.048032
  H      -0.798055     -3.237815      3.109188
  H      -2.321549     -3.360469      4.032767
  H      -4.093754     -1.081174      3.124190
  H      -2.559269     -0.180806      2.908369
  H      -3.625472     -0.507158      1.511964
  H      -6.698447     -2.299924      0.378864
  H      -8.430865     -2.651153      0.214000
  H      -7.848627     -1.606040      1.533866
  H      -6.578782     -3.530286      2.514722
  H      -7.132074     -4.580827      1.202040
  H      -9.856931     -2.347370      2.646861
  H     -10.011922     -3.298250      4.135384
  H      -8.558352     -2.308331      3.853324
  H     -10.581661     -5.115301      2.293892
  H      -9.302816     -5.617158      1.160195
  H     -10.065202     -4.016694      0.996609
  H      -8.163117     -6.211168      3.043459
  H      -9.172672     -5.475552      4.283356
  H      -6.359210     -6.556690      6.254986
  H      -7.467023     -7.385994      5.133112
  H      -8.109744     -6.223813      6.311901
  H      -8.233756     -3.884054      5.843925
  H      -6.555430     -4.075858      6.397230
  H      -6.899669     -3.103572      4.939366
  H      -0.358129     -3.445856     10.803288
  H       0.573837     -2.339500      9.763850
  H      -1.024962     -1.863567     10.360785
  H      -1.113833     -2.549036      7.953727
  H      -2.160921     -3.513172      9.013157
  H      -0.357948     -6.716490      8.737262
  H      -1.721577     -5.855673      9.498025
  H      -0.066422     -5.601401     10.085314
  H       1.491877     -5.288584      7.552077
  H       1.535640     -4.199243      8.950492
  H       1.224838     -3.543601      7.321786
  H      -0.334397     -5.660392      6.334800
  H      -0.947055     -4.014301      6.175369
  H      -3.685551     -4.933140      8.216962
  H      -3.344951     -3.583232      7.101765
  H      -4.514114     -4.845824      6.639012
  H      -3.536355     -7.369123      6.438242
  H      -1.783220     -7.582386      6.671800
  H      -2.795896     -7.025217      8.016610
  N      -4.888358     -2.813630      4.506480
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.195107242007
  N      -3.637897     -3.291649      2.112264
  C      -3.711348     -4.185977      0.958136
  C      -2.948838     -5.485881      1.232888
  N      -3.533771     -6.074586      2.464020
  C      -4.798043     -6.767966      2.158324
  C      -5.642327     -6.759563      3.411943
  N      -5.741068     -5.396999      3.970786
  Mo     -3.993636     -4.362398      3.878916
  N      -2.701002     -5.399455      5.033437
  C      -1.786004     -6.179816      4.187088
  C      -2.585048     -6.983662      3.158294
  H      -1.176030     -6.888624      4.766897
  H      -1.068061     -5.523245      3.656454
  H      -3.166085     -7.740342      3.702391
  H      -1.929339     -7.500119      2.435418
  H      -6.624326     -7.176699      3.147228
  H      -5.200108     -7.450331      4.158180
  H      -5.329070     -6.208862      1.377218
  H      -4.614160     -7.792854      1.789348
  H      -3.343816     -3.748066      0.018924
  H      -4.773380     -4.428678      0.784079
  H      -1.894574     -5.244427      1.432358
  H      -2.990016     -6.198939      0.385779
  C       1.576871     -0.041903      1.616630
  C       0.383003     -0.976876      1.846568
  C      -0.586762     -1.132213      0.654035
  C      -1.195916      0.233374      0.280803
  C       0.186225     -1.647772     -0.578293
  C      -1.686416     -2.209838      0.910079
  C      -2.542253     -2.273159      2.201295
  C      -1.681521     -2.670761      3.428047
  C      -3.240080     -0.921379      2.466116
  C      -7.621637     -2.495597      0.929383
  C      -7.417800     -3.717769      1.828979
  C      -8.646069     -4.149477      2.660924
  C      -9.289529     -2.941255      3.369979
  C      -9.712127     -4.751462      1.721596
  C      -8.282842     -5.293240      3.654377
  C      -7.072858     -5.249973      4.651022
  C      -7.272441     -6.434446      5.637858
  C      -7.185141     -3.992180      5.514134
  C      -0.430585     -2.710251      9.992813
  C      -1.116273     -3.307746      8.757257
  C      -0.484089     -4.605600      8.195100
  C      -0.671422     -5.763464      9.189959
  C       1.029832     -4.391564      7.990934
  C      -1.044591     -4.935196      6.780224
  C      -2.477739     -5.485244      6.492306
  C      -3.575858     -4.653048      7.175325
  C      -2.653702     -6.956041      6.942375
  H       1.252288      0.976895      1.360913
  H       2.180111      0.022506      2.534153
  H       2.234450     -0.406116      0.814518
  H       0.771620     -1.973287      2.115864
  H      -0.183191     -0.598593      2.710581
  H      -2.024958      0.107762     -0.431664
  H      -1.576413      0.770807      1.158797
  H      -0.439736      0.869844     -0.201208
  H       0.741950     -2.568643     -0.340344
  H       0.902121     -0.898169     -0.943656
  H      -0.510448     -1.872606     -1.400750
  H      -2.385131     -2.104809      0.064410
  H      -1.193587     -3.191692      0.798792
  H      -1.370777     -1.827770      4.056824
  H      -0.783471     -3.223527      3.120114
  H      -2.298359     -3.348048      4.052690
  H      -4.090803     -1.096139      3.143684
  H      -2.565790     -0.180179      2.918773
  H      -3.637089     -0.512625      1.526589
  H      -6.702160     -2.294906      0.360467
  H      -8.436276     -2.644260      0.203887
  H      -7.846838     -1.596646      1.520013
  H      -6.573530     -3.522371      2.501665
  H      -7.132670     -4.576218      1.193728
  H      -9.848002     -2.328929      2.646810
  H     -10.002022     -3.279453      4.137899
  H      -8.544478     -2.294478      3.850545
  H     -10.583823     -5.101429      2.297334
  H      -9.306336     -5.608553      1.161482
  H     -10.067321     -4.004943      0.996068
  H      -8.168123     -6.202077      3.040146
  H      -9.172662     -5.462186      4.283096
  H      -6.366319     -6.563248      6.248526
  H      -7.481039     -7.384837      5.125337
  H      -8.116631     -6.217920      6.305876
  H      -8.226585     -3.880922      5.849250
  H      -6.546098     -4.076801      6.402422
  H      -6.888148     -3.094755      4.956815
  H      -0.351087     -3.444001     10.808867
  H       0.577805     -2.337645      9.765292
  H      -1.019658     -1.860784     10.368454
  H      -1.119652     -2.548411      7.957077
  H      -2.162897     -3.512079      9.020815
  H      -0.356682     -6.718515      8.743782
  H      -1.719147     -5.857664      9.509326
  H      -0.060600     -5.599875     10.089947
  H       1.488095     -5.288630      7.546839
  H       1.538142     -4.196266      8.945482
  H       1.220092     -3.541950      7.316083
  H      -0.342372     -5.661418      6.336276
  H      -0.956484     -4.014315      6.178617
  H      -3.685316     -4.933674      8.231219
  H      -3.358146     -3.580684      7.113058
  H      -4.527552     -4.842151      6.661298
  H      -3.545566     -7.372061      6.449201
  H      -1.789651     -7.583042      6.676958
  H      -2.799590     -7.025716      8.026246
  N      -4.787686     -2.930357      4.519491
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.208636962560
  N      -3.629438     -3.314631      2.124228
  C      -3.691807     -4.208736      0.964178
  C      -2.937382     -5.512124      1.230593
  N      -3.533742     -6.103108      2.456772
  C      -4.802853     -6.789247      2.150490
  C      -5.651884     -6.770798      3.403555
  N      -5.749225     -5.404587      3.962177
  Mo     -4.004692     -4.367351      3.900944
  N      -2.716391     -5.408737      5.049076
  C      -1.800953     -6.195452      4.201758
  C      -2.590524     -7.006084      3.168391
  H      -1.196647     -6.899853      4.792727
  H      -1.077598     -5.541401      3.676352
  H      -3.177802     -7.761018      3.708912
  H      -1.928505     -7.525106      2.452575
  H      -6.637462     -7.179691      3.139483
  H      -5.219556     -7.463459      4.153224
  H      -5.325828     -6.228615      1.364632
  H      -4.624624     -7.816985      1.784875
  H      -3.320305     -3.760522      0.031756
  H      -4.753210     -4.447350      0.779864
  H      -1.883157     -5.276991      1.439578
  H      -2.974443     -6.225070      0.382493
  C       1.548094      0.000261      1.604505
  C       0.367718     -0.948312      1.844857
  C      -0.606729     -1.122280      0.658121
  C      -1.235337      0.233852      0.282248
  C       0.166297     -1.634678     -0.575294
  C      -1.692872     -2.212135      0.924668
  C      -2.542524     -2.276277      2.217706
  C      -1.671760     -2.652576      3.446176
  C      -3.257941     -0.934356      2.484269
  C      -7.602408     -2.517006      0.881218
  C      -7.405323     -3.726235      1.799210
  C      -8.634674     -4.134283      2.642506
  C      -9.259086     -2.910186      3.341465
  C      -9.711310     -4.733975      1.714367
  C      -8.283858     -5.271461      3.647091
  C      -7.078028     -5.233762      4.644930
  C      -7.291058     -6.411298      5.635113
  C      -7.166588     -3.967516      5.500697
  C      -0.409454     -2.722145      9.996125
  C      -1.104879     -3.317940      8.765879
  C      -0.476065     -4.613999      8.194070
  C      -0.650245     -5.773813      9.189206
  C       1.034888     -4.396367      7.973611
  C      -1.051460     -4.941530      6.784093
  C      -2.486735     -5.491896      6.510964
  C      -3.577621     -4.660773      7.202788
  C      -2.656663     -6.963057      6.957450
  H       1.211339      1.014827      1.344967
  H       2.157356      0.078809      2.517564
  H       2.207365     -0.357347      0.799974
  H       0.768446     -1.939128      2.118641
  H      -0.199439     -0.575242      2.710919
  H      -2.066402      0.095147     -0.426295
  H      -1.620880      0.770599      1.159199
  H      -0.490189      0.879863     -0.205359
  H       0.733881     -2.548668     -0.336344
  H       0.872530     -0.879295     -0.949173
  H      -0.531451     -1.871886     -1.394112
  H      -2.393956     -2.120507      0.079232
  H      -1.189080     -3.188986      0.816021
  H      -1.370276     -1.802324      4.070528
  H      -0.769391     -3.201806      3.143004
  H      -2.271727     -3.328226      4.087518
  H      -4.097301     -1.120551      3.171452
  H      -2.591357     -0.181817      2.931324
  H      -3.668037     -0.529457      1.548316
  H      -6.684984     -2.332425      0.303063
  H      -8.422315     -2.666837      0.161158
  H      -7.816385     -1.605248      1.457425
  H      -6.555453     -3.530123      2.464954
  H      -7.128905     -4.597327      1.176871
  H      -9.811656     -2.295383      2.615134
  H      -9.973907     -3.229982      4.115885
  H      -8.504190     -2.268551      3.815031
  H     -10.586303     -5.067283      2.295963
  H      -9.317541     -5.602890      1.163087
  H     -10.061088     -3.992054      0.980709
  H      -8.183190     -6.188694      3.042407
  H      -9.176106     -5.424676      4.277713
  H      -6.387257     -6.548355      6.248174
  H      -7.512792     -7.362662      5.129514
  H      -8.133284     -6.179626      6.301821
  H      -8.205725     -3.843400      5.838836
  H      -6.524541     -4.051714      6.387943
  H      -6.860421     -3.072867      4.947701
  H      -0.320587     -3.456355     10.811624
  H       0.597541     -2.347855      9.762555
  H      -0.994601     -1.873397     10.380977
  H      -1.119105     -2.558056      7.965657
  H      -2.150005     -3.523756      9.035716
  H      -0.337716     -6.728867      8.740092
  H      -1.694473     -5.873213      9.520267
  H      -0.030969     -5.610412     10.084084
  H       1.490585     -5.292068      7.522912
  H       1.554848     -4.200164      8.922325
  H       1.217211     -3.545323      7.297418
  H      -0.352447     -5.665752      6.330999
  H      -0.969599     -4.019149      6.183458
  H      -3.669901     -4.938841      8.261600
  H      -3.370963     -3.586049      7.134219
  H      -4.539505     -4.851216      6.708622
  H      -3.553724     -7.381430      6.474944
  H      -1.794298     -7.588665      6.681596
  H      -2.789195     -7.035619      8.043497
  N      -4.698727     -3.018836      4.574972
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.218514402782
  N      -3.612822     -3.351235      2.144885
  C      -3.665329     -4.242627      0.981650
  C      -2.930830     -5.555312      1.244768
  N      -3.543463     -6.142213      2.463436
  C      -4.819561     -6.815493      2.164270
  C      -5.672304     -6.776090      3.416699
  N      -5.765142     -5.404064      3.960494
  Mo     -4.018563     -4.373819      3.932950
  N      -2.736928     -5.429773      5.073446
  C      -1.827400     -6.226586      4.227883
  C      -2.613081     -7.040192      3.195003
  H      -1.232311     -6.929275      4.829917
  H      -1.094665     -5.580640      3.706229
  H      -3.210213     -7.788647      3.734012
  H      -1.947199     -7.567687      2.488553
  H      -6.662500     -7.175365      3.155173
  H      -5.253748     -7.466491      4.175598
  H      -5.333541     -6.257248      1.370683
  H      -4.652488     -7.849375      1.809189
  H      -3.284019     -3.787187      0.057235
  H      -4.726526     -4.469927      0.782090
  H      -1.875599     -5.334879      1.465214
  H      -2.968333     -6.268058      0.396240
  C       1.502170      0.061834      1.600373
  C       0.342541     -0.908508      1.849673
  C      -0.641776     -1.097704      0.673412
  C      -1.299563      0.247428      0.309101
  C       0.126746     -1.592946     -0.569384
  C      -1.706114     -2.207589      0.948268
  C      -2.545789     -2.286910      2.245473
  C      -1.657406     -2.645242      3.469740
  C      -3.287653     -0.962073      2.521616
  C      -7.553849     -2.571200      0.792238
  C      -7.376812     -3.753401      1.747915
  C      -8.613561     -4.118845      2.600181
  C      -9.212471     -2.868247      3.273475
  C      -9.701757     -4.716475      1.684728
  C      -8.287424     -5.240964      3.628724
  C      -7.091774     -5.200964      4.635766
  C      -7.325471     -6.362037      5.639115
  C      -7.157921     -3.918274      5.469038
  C      -0.358609     -2.742248      9.988812
  C      -1.071466     -3.335591      8.768451
  C      -0.452085     -4.630427      8.183099
  C      -0.605868     -5.791180      9.180009
  C       1.053738     -4.410071      7.934338
  C      -1.053427     -4.956208      6.783347
  C      -2.493639     -5.505165      6.535714
  C      -3.572375     -4.671676      7.238913
  C      -2.656493     -6.975577      6.983989
  H       1.145660      1.071398      1.347441
  H       2.121078      0.150141      2.506056
  H       2.159628     -0.278988      0.787032
  H       0.761979     -1.892960      2.118282
  H      -0.222318     -0.551465      2.723841
  H      -2.134027      0.096080     -0.392884
  H      -1.689725      0.772639      1.190998
  H      -0.572101      0.911295     -0.181192
  H       0.711322     -2.498635     -0.340115
  H       0.816942     -0.825631     -0.948894
  H      -0.575068     -1.839026     -1.382126
  H      -2.412287     -2.128513      0.106093
  H      -1.186078     -3.175230      0.834403
  H      -1.362598     -1.787431      4.087272
  H      -0.753018     -3.191694      3.167408
  H      -2.240068     -3.316158      4.131084
  H      -4.107873     -1.165734      3.225476
  H      -2.631388     -0.194661      2.958720
  H      -3.721240     -0.563937      1.593520
  H      -6.634044     -2.418698      0.208515
  H      -8.375576     -2.728514      0.076002
  H      -7.753500     -1.637566      1.337938
  H      -6.524365     -3.551676      2.408872
  H      -7.109385     -4.647158      1.154668
  H      -9.748776     -2.253436      2.535105
  H      -9.936287     -3.156874      4.051735
  H      -8.445563     -2.235094      3.739200
  H     -10.584132     -5.019471      2.271670
  H      -9.325480     -5.605215      1.153351
  H     -10.036855     -3.984483      0.934490
  H      -8.201257     -6.173209      3.045451
  H      -9.187034     -5.368044      4.255259
  H      -6.428871     -6.501203      6.262069
  H      -7.557186     -7.317653      5.146754
  H      -8.169570     -6.109906      6.296434
  H      -8.194565     -3.775374      5.806653
  H      -6.515006     -3.994441      6.356661
  H      -6.839249     -3.034930      4.908697
  H      -0.257509     -3.476845     10.802587
  H       0.645840     -2.368771      9.743049
  H      -0.936116     -1.893458     10.385019
  H      -1.100697     -2.575358      7.968845
  H      -2.113599     -3.540682      9.050052
  H      -0.298330     -6.745716      8.726325
  H      -1.643673     -5.895364      9.529278
  H       0.027506     -5.626994     10.064834
  H       1.502812     -5.304730      7.475027
  H       1.592075     -4.211632      8.872297
  H       1.222403     -3.559048      7.254558
  H      -0.362463     -5.679243      6.316684
  H      -0.980861     -4.033205      6.182622
  H      -3.635827     -4.935421      8.303541
  H      -3.380405     -3.595763      7.149758
  H      -4.547116     -4.873847      6.775594
  H      -3.563978     -7.394690      6.522268
  H      -1.800472     -7.602090      6.691660
  H      -2.764871     -7.047955      8.072851
  N      -4.646063     -3.027071      4.674443
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.230675146521
  N      -3.599276     -3.376737      2.180223
  C      -3.647055     -4.259406      1.011846
  C      -2.921997     -5.580256      1.263314
  N      -3.542738     -6.174273      2.467662
  C      -4.823941     -6.829285      2.170027
  C      -5.685821     -6.772629      3.416989
  N      -5.774731     -5.400593      3.956494
  Mo     -4.030501     -4.375277      3.968851
  N      -2.747691     -5.445395      5.091169
  C      -1.842388     -6.248684      4.245952
  C      -2.622593     -7.064946      3.213689
  H      -1.253416     -6.950073      4.854919
  H      -1.103808     -5.606919      3.728317
  H      -3.225109     -7.811158      3.749574
  H      -1.949431     -7.596488      2.516708
  H      -6.680117     -7.159354      3.151455
  H      -5.284356     -7.465093      4.182287
  H      -5.325787     -6.267842      1.370971
  H      -4.671471     -7.867873      1.820312
  H      -3.261432     -3.791269      0.096501
  H      -4.707941     -4.479092      0.800786
  H      -1.866797     -5.369940      1.493820
  H      -2.958650     -6.284404      0.408082
  C       1.466405      0.104578      1.569839
  C       0.323744     -0.878037      1.839703
  C      -0.673922     -1.086309      0.678593
  C      -1.354158      0.247476      0.316503
  C       0.083786     -1.578537     -0.571250
  C      -1.721088     -2.207903      0.973088
  C      -2.547004     -2.292094      2.277672
  C      -1.639221     -2.625912      3.493251
  C      -3.306435     -0.980414      2.556959
  C      -7.517256     -2.604624      0.729300
  C      -7.356233     -3.766950      1.710102
  C      -8.597991     -4.103890      2.565597
  C      -9.181497     -2.837288      3.220853
  C      -9.692463     -4.699609      1.656810
  C      -8.289004     -5.215815      3.609677
  C      -7.100998     -5.175017      4.624565
  C      -7.350428     -6.324483      5.635758
  C      -7.154141     -3.884514      5.440993
  C      -0.333118     -2.761884      9.991475
  C      -1.053183     -3.353263      8.776328
  C      -0.435899     -4.644366      8.180963
  C      -0.574675     -5.807913      9.175422
  C       1.065569     -4.417436      7.915994
  C      -1.051693     -4.967506      6.787423
  C      -2.493189     -5.519764      6.555060
  C      -3.563747     -4.693026      7.271156
  C      -2.649801     -6.990638      7.001448
  H       1.094908      1.108134      1.316365
  H       2.097287      0.206670      2.465183
  H       2.117000     -0.230227      0.749064
  H       0.756521     -1.855914      2.109699
  H      -0.233558     -0.525955      2.720096
  H      -2.194771      0.081673     -0.374091
  H      -1.742028      0.770867      1.199791
  H      -0.643159      0.920039     -0.184881
  H       0.680986     -2.476139     -0.345571
  H       0.759994     -0.806273     -0.964011
  H      -0.624968     -1.836771     -1.373505
  H      -2.433892     -2.142288      0.135886
  H      -1.190564     -3.169650      0.859184
  H      -1.350674     -1.754866      4.095140
  H      -0.732058     -3.166258      3.189137
  H      -2.197670     -3.290540      4.178537
  H      -4.108595     -1.190812      3.278241
  H      -2.655659     -0.201212      2.979625
  H      -3.760419     -0.592338      1.634988
  H      -6.595101     -2.475084      0.144010
  H      -8.338480     -2.766591      0.014690
  H      -7.707494     -1.656626      1.252437
  H      -6.502955     -3.562030      2.369199
  H      -7.093889     -4.675477      1.138500
  H      -9.706552     -2.222931      2.474818
  H      -9.910963     -3.106773      3.999732
  H      -8.408580     -2.209783      3.682824
  H     -10.579599     -4.982969      2.245251
  H      -9.327286     -5.600267      1.139062
  H     -10.017455     -3.974950      0.896061
  H      -8.212250     -6.157518      3.041878
  H      -9.194947     -5.325837      4.230341
  H      -6.460115     -6.464989      6.266383
  H      -7.587851     -7.281447      5.150533
  H      -8.196318     -6.060539      6.285953
  H      -8.189804     -3.730125      5.775673
  H      -6.512303     -3.955261      6.329146
  H      -6.826493     -3.008862      4.876842
  H      -0.223543     -3.497273     10.802782
  H       0.668863     -2.386407      9.740474
  H      -0.907827     -1.915440     10.395350
  H      -1.093258     -2.592103      7.978435
  H      -2.093305     -3.560503      9.062589
  H      -0.267618     -6.759973      8.717316
  H      -1.607826     -5.918626      9.534552
  H       0.065712     -5.643987     10.054619
  H       1.513347     -5.308539      7.449734
  H       1.614125     -4.217875      8.847207
  H       1.223309     -3.564847      7.236364
  H      -0.363700     -5.685596      6.311012
  H      -0.987701     -4.042507      6.189640
  H      -3.602830     -4.954258      8.337191
  H      -3.386918     -3.615928      7.174107
  H      -4.547586     -4.903880      6.831066
  H      -3.563484     -7.410258      6.554002
  H      -1.798448     -7.616779      6.698556
  H      -2.741753     -7.064475      8.091387
  N      -4.589010     -3.030478      4.803151
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.236946516811
  N      -3.586526     -3.409651      2.221200
  C      -3.640541     -4.284518      1.048429
  C      -2.927678     -5.616415      1.287799
  N      -3.551999     -6.217000      2.480455
  C      -4.841602     -6.849446      2.189470
  C      -5.710374     -6.767674      3.430517
  N      -5.788577     -5.392978      3.958763
  Mo     -4.042694     -4.383614      4.003297
  N      -2.759121     -5.468324      5.104129
  C      -1.861035     -6.282431      4.261851
  C      -2.642848     -7.102213      3.237205
  H      -1.276770     -6.982594      4.876516
  H      -1.118299     -5.647430      3.742577
  H      -3.250551     -7.843054      3.774975
  H      -1.965828     -7.642511      2.549959
  H      -6.709552     -7.140118      3.162081
  H      -5.326965     -7.459627      4.205279
  H      -5.331346     -6.286149      1.384252
  H      -4.710713     -7.894442      1.848649
  H      -3.252155     -3.809514      0.139094
  H      -4.702582     -4.492778      0.831774
  H      -1.870900     -5.418404      1.521813
  H      -2.969784     -6.309251      0.423613
  C       1.427670      0.148465      1.562597
  C       0.304196     -0.851501      1.843388
  C      -0.708557     -1.066580      0.696943
  C      -1.414069      0.258914      0.354943
  C       0.036384     -1.539936     -0.567391
  C      -1.736677     -2.204255      0.998774
  C      -2.546828     -2.306441      2.311964
  C      -1.616432     -2.625720      3.511871
  C      -3.321927     -1.008181      2.602873
  C      -7.459858     -2.653694      0.659329
  C      -7.324430     -3.790237      1.672364
  C      -8.577919     -4.090461      2.523487
  C      -9.145875     -2.802905      3.150113
  C      -9.675102     -4.685727      1.617680
  C      -8.294022     -5.187166      3.589861
  C      -7.115971     -5.141156      4.615506
  C      -7.382881     -6.272575      5.641350
  C      -7.159640     -3.837390      5.405916
  C      -0.299142     -2.770250      9.976295
  C      -1.029580     -3.363860      8.769762
  C      -0.414741     -4.652519      8.166391
  C      -0.533914     -5.816155      9.162343
  C       1.081225     -4.417541      7.880315
  C      -1.048284     -4.978527      6.781510
  C      -2.490185     -5.537271      6.569105
  C      -3.553197     -4.717780      7.300377
  C      -2.637728     -7.007985      7.017983
  H       1.038344      1.148215      1.321814
  H       2.071633      0.254305      2.447884
  H       2.069960     -0.169983      0.729075
  H       0.752685     -1.825231      2.101577
  H      -0.243953     -0.514921      2.735263
  H      -2.261517      0.085303     -0.325029
  H      -1.798732      0.768772      1.247348
  H      -0.721647      0.947447     -0.150294
  H       0.647616     -2.431502     -0.357229
  H       0.696849     -0.756844     -0.964721
  H      -0.680560     -1.801416     -1.361015
  H      -2.456711     -2.142032      0.168218
  H      -1.195332     -3.158316      0.874026
  H      -1.326566     -1.743475      4.096585
  H      -0.709610     -3.160911      3.197798
  H      -2.150576     -3.282797      4.219609
  H      -4.103331     -1.226766      3.343956
  H      -2.674340     -0.218864      3.010561
  H      -3.800648     -0.627778      1.690448
  H      -6.530921     -2.552741      0.079105
  H      -8.276263     -2.823348     -0.058502
  H      -7.642053     -1.688799      1.153372
  H      -6.474841     -3.579317      2.334998
  H      -7.065507     -4.717233      1.130096
  H      -9.652673     -2.192111      2.389049
  H      -9.887080     -3.046808      3.925896
  H      -8.367573     -2.180909      3.609949
  H     -10.570993     -4.943633      2.204014
  H      -9.320803     -5.601846      1.120335
  H      -9.983256     -3.971387      0.840788
  H      -8.225159     -6.141012      3.042297
  H      -9.208714     -5.275216      4.201122
  H      -6.499492     -6.409507      6.282045
  H      -7.623025     -7.234046      5.167072
  H      -8.232304     -5.994881      6.281005
  H      -8.195126     -3.668539      5.733701
  H      -6.520978     -3.895755      6.296506
  H      -6.822412     -2.973537      4.828902
  H      -0.178537     -3.504528     10.786820
  H       0.699388     -2.392526      9.715672
  H      -0.871077     -1.925279     10.386613
  H      -1.082743     -2.603496      7.971972
  H      -2.066459     -3.573511      9.065074
  H      -0.226890     -6.766634      8.701377
  H      -1.561500     -5.933522      9.534260
  H       0.115763     -5.648492     10.033749
  H       1.527844     -5.306141      7.408722
  H       1.641835     -4.213162      8.803013
  H       1.224515     -3.565050      7.197704
  H      -0.363317     -5.692334      6.295257
  H      -0.996585     -4.052991      6.183885
  H      -3.562421     -4.973077      8.368403
  H      -3.395294     -3.639508      7.191408
  H      -4.545674     -4.943328      6.887745
  H      -3.558533     -7.429208      6.587703
  H      -1.791359     -7.634736      6.704050
  H      -2.710990     -7.080047      8.109208
  N      -4.520331     -3.058221      4.915365
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.241629550851
  N      -3.557912     -3.447393      2.266278
  C      -3.613122     -4.311865      1.087361
  C      -2.913144     -5.653869      1.318509
  N      -3.544895     -6.265398      2.496927
  C      -4.842184     -6.876615      2.207144
  C      -5.723347     -6.769678      3.438023
  N      -5.794644     -5.390765      3.953082
  Mo     -4.047543     -4.398765      4.032117
  N      -2.764696     -5.496577      5.116255
  C      -1.867844     -6.320072      4.283123
  C      -2.647957     -7.145041      3.264907
  H      -1.287416     -7.017531      4.904206
  H      -1.121826     -5.690009      3.762898
  H      -3.260911     -7.881168      3.803592
  H      -1.964357     -7.694214      2.590091
  H      -6.723944     -7.132471      3.161916
  H      -5.358231     -7.458722      4.224303
  H      -5.317202     -6.313888      1.392698
  H      -4.731603     -7.927981      1.877224
  H      -3.214980     -3.830771      0.185455
  H      -4.674633     -4.509396      0.859388
  H      -1.855965     -5.466574      1.559439
  H      -2.956450     -6.331022      0.441665
  C       1.393651      0.198840      1.515175
  C       0.293026     -0.817624      1.823515
  C      -0.744302     -1.048295      0.702347
  C      -1.477832      0.266265      0.377368
  C      -0.022071     -1.509870     -0.579283
  C      -1.749457     -2.202665      1.023805
  C      -2.537330     -2.323920      2.350105
  C      -1.582834     -2.632410      3.532111
  C      -3.332419     -1.041711      2.654941
  C      -7.429647     -2.669679      0.601627
  C      -7.307590     -3.787757      1.635956
  C      -8.565563     -4.063551      2.487650
  C      -9.117461     -2.761491      3.098352
  C      -9.669696     -4.653279      1.586601
  C      -8.298207     -5.154000      3.565467
  C      -7.124001     -5.114312      4.597721
  C      -7.410244     -6.232203      5.632389
  C      -7.149971     -3.801780      5.371504
  C      -0.290974     -2.780343      9.978077
  C      -1.023416     -3.376005      8.774290
  C      -0.404167     -4.659463      8.163970
  C      -0.505901     -5.825547      9.158436
  C       1.087087     -4.411554      7.865116
  C      -1.047320     -4.988214      6.784036
  C      -2.486141     -5.558739      6.583877
  C      -3.548107     -4.752622      7.330285
  C      -2.619867     -7.030524      7.034439
  H       0.982772      1.192251      1.284455
  H       2.057806      0.314748      2.384027
  H       2.019731     -0.108994      0.665537
  H       0.760571     -1.784795      2.071893
  H      -0.237191     -0.489698      2.729063
  H      -2.336110      0.079873     -0.285355
  H      -1.852723      0.768261      1.278146
  H      -0.807610      0.967236     -0.140513
  H       0.605006     -2.393622     -0.384054
  H       0.618797     -0.717496     -0.989709
  H      -0.752954     -1.779707     -1.357130
  H      -2.482466     -2.148821      0.203788
  H      -1.196199     -3.148167      0.887903
  H      -1.288561     -1.739079      4.097631
  H      -0.677496     -3.161983      3.204325
  H      -2.094721     -3.283417      4.259903
  H      -4.089051     -1.270346      3.418231
  H      -2.690251     -0.239039      3.044024
  H      -3.841290     -0.673821      1.753635
  H      -6.497895     -2.587261      0.022799
  H      -8.245026     -2.845727     -0.115696
  H      -7.605542     -1.694136      1.076624
  H      -6.459368     -3.570351      2.298384
  H      -7.051122     -4.727270      1.114941
  H      -9.611016     -2.151036      2.328510
  H      -9.866036     -2.986961      3.872513
  H      -8.332962     -2.146288      3.556290
  H     -10.569507     -4.892453      2.174607
  H      -9.327489     -5.579580      1.099805
  H      -9.967385     -3.943519      0.801649
  H      -8.241681     -6.114724      3.029365
  H      -9.217782     -5.224697      4.171696
  H      -6.532687     -6.371633      6.280368
  H      -7.655831     -7.194683      5.163121
  H      -8.261368     -5.942906      6.264650
  H      -8.182912     -3.612467      5.695551
  H      -6.512387     -3.857600      6.262751
  H      -6.798874     -2.949751      4.783515
  H      -0.162671     -3.515070     10.786968
  H       0.704569     -2.397313      9.713922
  H      -0.865220     -1.938975     10.392398
  H      -1.086416     -2.614560      7.978246
  H      -2.058057     -3.591367      9.072979
  H      -0.193255     -6.772377      8.693869
  H      -1.529948     -5.952965      9.536468
  H       0.147466     -5.653826     10.026241
  H       1.537667     -5.295751      7.389204
  H       1.653694     -4.202358      8.782976
  H       1.216775     -3.557507      7.181798
  H      -0.360685     -5.694856      6.289896
  H      -1.008642     -4.060876      6.188696
  H      -3.526508     -5.001846      8.399594
  H      -3.415054     -3.672731      7.210085
  H      -4.545930     -5.000205      6.943551
  H      -3.544875     -7.455863      6.617776
  H      -1.775364     -7.655227      6.712269
  H      -2.678188     -7.101010      8.126537
  N      -4.458888     -3.095199      5.007776
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.245156584493
  N      -3.538723     -3.485019      2.311181
  C      -3.610307     -4.342816      1.128296
  C      -2.930230     -5.696638      1.351914
  N      -3.564240     -6.313740      2.523553
  C      -4.873712     -6.900303      2.243386
  C      -5.759404     -6.762578      3.468562
  N      -5.815420     -5.376642      3.964180
  Mo     -4.059775     -4.410388      4.061493
  N      -2.776014     -5.524973      5.127854
  C      -1.887458     -6.362535      4.301142
  C      -2.677009     -7.191725      3.296568
  H      -1.307772     -7.057550      4.925121
  H      -1.140619     -5.740917      3.772049
  H      -3.294411     -7.918644      3.843012
  H      -1.995716     -7.754931      2.629785
  H      -6.763740     -7.113906      3.189338
  H      -5.410390     -7.446586      4.266583
  H      -5.336198     -6.339360      1.420142
  H      -4.788899     -7.958542      1.926963
  H      -3.204458     -3.865281      0.228714
  H      -4.674455     -4.524026      0.897451
  H      -1.869872     -5.525119      1.590608
  H      -2.984846     -6.359042      0.464118
  C       1.345098      0.239465      1.522701
  C       0.263160     -0.797168      1.830422
  C      -0.794349     -1.017256      0.726053
  C      -1.552905      0.293248      0.444539
  C      -0.094085     -1.443067     -0.580341
  C      -1.776942     -2.190848      1.045062
  C      -2.536339     -2.342821      2.384647
  C      -1.550309     -2.648964      3.539967
  C      -3.344369     -1.076239      2.716944
  C      -7.337123     -2.741550      0.525092
  C      -7.255326     -3.824321      1.600357
  C      -8.535058     -4.053157      2.433662
  C      -9.070235     -2.724545      3.000792
  C      -9.635606     -4.643625      1.528491
  C      -8.305992     -5.120753      3.541714
  C      -7.147870     -5.070096      4.589805
  C      -7.460108     -6.159412      5.646673
  C      -7.165069     -3.737629      5.329322
  C      -0.242615     -2.786178      9.957268
  C      -0.989702     -3.383757      8.763343
  C      -0.376626     -4.666439      8.145079
  C      -0.456643     -5.831379      9.142761
  C       1.108327     -4.412431      7.820803
  C      -1.040931     -4.999535      6.775730
  C      -2.479158     -5.578461      6.596254
  C      -3.535065     -4.782784      7.362041
  C      -2.600004     -7.050418      7.052358
  H       0.916401      1.231982      1.322612
  H       2.024988      0.344375      2.380693
  H       1.957422     -0.041257      0.653825
  H       0.745948     -1.764116      2.049307
  H      -0.251914     -0.495756      2.754225
  H      -2.420222      0.108887     -0.207067
  H      -1.919042      0.768663      1.363394
  H      -0.902644      1.016133     -0.068788
  H       0.545921     -2.323996     -0.416924
  H       0.529692     -0.634623     -0.985759
  H      -0.837920     -1.704001     -1.348947
  H      -2.524507     -2.132511      0.238587
  H      -1.213327     -3.126208      0.884393
  H      -1.240140     -1.747470      4.084517
  H      -0.652965     -3.177444      3.188371
  H      -2.040994     -3.292877      4.287513
  H      -4.069600     -1.316558      3.506693
  H      -2.702512     -0.263316      3.084889
  H      -3.889538     -0.717359      1.833266
  H      -6.391930     -2.693397     -0.035825
  H      -8.139851     -2.930449     -0.203106
  H      -7.507710     -1.747508      0.962305
  H      -6.419093     -3.594641      2.274890
  H      -6.998560     -4.785683      1.120933
  H      -9.532604     -2.122909      2.205088
  H      -9.840593     -2.913901      3.763347
  H      -8.282057     -2.115675      3.461047
  H     -10.549729     -4.848881      2.107153
  H      -9.304559     -5.589187      1.071757
  H      -9.905257     -3.948651      0.720518
  H      -8.255578     -6.096483      3.031762
  H      -9.237151     -5.163066      4.132873
  H      -6.593308     -6.290317      6.310744
  H      -7.705849     -7.130328      5.195029
  H      -8.318288     -5.850311      6.259897
  H      -8.197696     -3.525689      5.640064
  H      -6.533994     -3.776933      6.225751
  H      -6.799362     -2.906331      4.719909
  H      -0.104205     -3.519940     10.765447
  H       0.749647     -2.403508      9.680288
  H      -0.812078     -1.944328     10.377245
  H      -1.064619     -2.622758      7.967826
  H      -2.020485     -3.599177      9.074807
  H      -0.145238     -6.776994      8.674796
  H      -1.474390     -5.963994      9.535672
  H       0.208145     -5.654658     10.000927
  H       1.555495     -5.295787      7.340012
  H       1.688693     -4.197710      8.728812
  H       1.222235     -3.559602      7.133066
  H      -0.358015     -5.702074      6.270521
  H      -1.016481     -4.071704      6.180720
  H      -3.476918     -5.021527      8.432407
  H      -3.426493     -3.702288      7.226545
  H      -4.538812     -5.054341      7.007243
  H      -3.532228     -7.477992      6.654473
  H      -1.760775     -7.676055      6.718988
  H      -2.638468     -7.116871      8.145496
  N      -4.411269     -3.121298      5.077187
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.248341466963
  N      -3.487821     -3.544906      2.358238
  C      -3.563138     -4.391705      1.168871
  C      -2.904639     -5.756220      1.391102
  N      -3.553829     -6.379006      2.548621
  C      -4.873724     -6.940774      2.265228
  C      -5.779073     -6.773404      3.477207
  N      -5.828716     -5.380708      3.955791
  Mo     -4.063201     -4.443772      4.090241
  N      -2.786751     -5.573252      5.151243
  C      -1.897543     -6.421817      4.336854
  C      -2.683959     -7.255540      3.336107
  H      -1.321991     -7.112931      4.968571
  H      -1.147090     -5.805967      3.805956
  H      -3.311397     -7.973935      3.883488
  H      -1.997608     -7.831600      2.683540
  H      -6.783185     -7.116240      3.186445
  H      -5.451066     -7.452519      4.289651
  H      -5.314510     -6.381120      1.427924
  H      -4.810099     -8.006442      1.963298
  H      -3.139877     -3.913525      0.277625
  H      -4.627427     -4.556855      0.923389
  H      -1.843375     -5.600399      1.639415
  H      -2.960778     -6.404260      0.492297
  C       1.292367      0.323439      1.469442
  C       0.245725     -0.743896      1.807664
  C      -0.839814     -0.986819      0.733382
  C      -1.643513      0.306507      0.477168
  C      -0.163465     -1.386619     -0.596418
  C      -1.784661     -2.190397      1.073293
  C      -2.513564     -2.376337      2.429426
  C      -1.499144     -2.677354      3.563048
  C      -3.348540     -1.132352      2.788234
  C      -7.299866     -2.747489      0.462349
  C      -7.235945     -3.811689      1.560077
  C      -8.523392     -4.014029      2.389914
  C      -9.038870     -2.669800      2.941817
  C      -9.630537     -4.594065      1.486106
  C      -8.316264     -5.076873      3.508426
  C      -7.162971     -5.039379      4.563398
  C      -7.506353     -6.108925      5.632131
  C      -7.150911     -3.694901      5.283324
  C      -0.219269     -2.784166      9.943720
  C      -0.975667     -3.392084      8.760386
  C      -0.362883     -4.674780      8.142079
  C      -0.420253     -5.834428      9.148240
  C       1.116436     -4.411170      7.794813
  C      -1.043629     -5.020416      6.782974
  C      -2.479010     -5.613039      6.621616
  C      -3.534225     -4.827460      7.397587
  C      -2.584684     -7.083517      7.089111
  H       0.829121      1.305951      1.284845
  H       1.995730      0.442380      2.308087
  H       1.887912      0.062971      0.580287
  H       0.760510     -1.700080      2.010715
  H      -0.250736     -0.459396      2.748624
  H      -2.521756      0.102799     -0.155319
  H      -2.002671      0.766108      1.407495
  H      -1.024313      1.051738     -0.048201
  H       0.503428     -2.254151     -0.455131
  H       0.430334     -0.559694     -1.014470
  H      -0.922594     -1.659956     -1.346524
  H      -2.551986     -2.145285      0.282743
  H      -1.199184     -3.110890      0.894111
  H      -1.175933     -1.768970      4.088874
  H      -0.608356     -3.203733      3.190458
  H      -1.970540     -3.315155      4.329453
  H      -4.042529     -1.392268      3.605058
  H      -2.714057     -0.303745      3.135473
  H      -3.933431     -0.785692      1.920529
  H      -6.349255     -2.718091     -0.092580
  H      -8.098600     -2.942706     -0.268613
  H      -7.465803     -1.742914      0.880351
  H      -6.404064     -3.574604      2.238037
  H      -6.979668     -4.785730      1.103015
  H      -9.481815     -2.065474      2.135946
  H      -9.821328     -2.837430      3.699261
  H      -8.243369     -2.072185      3.404001
  H     -10.550531     -4.778145      2.064355
  H      -9.313643     -5.550240      1.039533
  H      -9.885263     -3.901688      0.670480
  H      -8.282711     -6.059104      3.009076
  H      -9.252188     -5.097263      4.095247
  H      -6.648691     -6.246115      6.307352
  H      -7.762322     -7.081214      5.189329
  H      -8.366656     -5.779097      6.233156
  H      -8.178919     -3.451220      5.587659
  H      -6.522872     -3.736000      6.181619
  H      -6.762492     -2.882621      4.661533
  H      -0.070978     -3.512285     10.755364
  H       0.769346     -2.400125      9.654989
  H      -0.787586     -1.941739     10.363655
  H      -1.062446     -2.635768      7.961196
  H      -2.002937     -3.609466      9.082564
  H      -0.105513     -6.779642      8.681998
  H      -1.432487     -5.974659      9.553581
  H       0.252850     -5.646576      9.998052
  H       1.563997     -5.294263      7.314345
  H       1.707889     -4.184780      8.693643
  H       1.214161     -3.562413      7.098853
  H      -0.360614     -5.718267      6.271695
  H      -1.034469     -4.094551      6.184282
  H      -3.443518     -5.049846      8.471758
  H      -3.452113     -3.745843      7.240447
  H      -4.542723     -5.128887      7.071441
  H      -3.520608     -7.518665      6.707216
  H      -1.747110     -7.708250      6.751461
  H      -2.608567     -7.141589      8.183542
  N      -4.345533     -3.146316      5.114615
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.250770144779
  N      -3.445330     -3.575639      2.414591
  C      -3.531350     -4.399947      1.210298
  C      -2.891394     -5.773661      1.414184
  N      -3.546795     -6.414869      2.553817
  C      -4.875433     -6.952489      2.266282
  C      -5.792294     -6.772609      3.468271
  N      -5.843883     -5.379193      3.942954
  Mo     -4.075811     -4.461790      4.115052
  N      -2.791968     -5.609111      5.153803
  C      -1.902040     -6.458351      4.342738
  C      -2.687559     -7.291982      3.343065
  H      -1.323498     -7.145949      4.973058
  H      -1.154886     -5.840819      3.810177
  H      -3.319702     -8.007414      3.888149
  H      -1.999340     -7.873212      2.697787
  H      -6.793871     -7.112174      3.165766
  H      -5.474886     -7.450113      4.284068
  H      -5.299783     -6.391098      1.422944
  H      -4.830523     -8.019183      1.969059
  H      -3.091706     -3.915045      0.330390
  H      -4.595390     -4.546357      0.951922
  H      -1.829702     -5.633258      1.667106
  H      -2.951674     -6.396960      0.497389
  C       1.267364      0.317361      1.467131
  C       0.221560     -0.737382      1.814893
  C      -0.867647     -0.988002      0.752869
  C      -1.667675      0.299261      0.497716
  C      -0.208196     -1.398314     -0.577893
  C      -1.799068     -2.191041      1.106822
  C      -2.497693     -2.384834      2.475914
  C      -1.450904     -2.674144      3.582214
  C      -3.339413     -1.154371      2.848141
  C      -7.294950     -2.734456      0.449724
  C      -7.235391     -3.791388      1.550774
  C      -8.526928     -3.994926      2.370089
  C      -9.037801     -2.652297      2.923942
  C      -9.632961     -4.566910      1.459905
  C      -8.325484     -5.059864      3.483882
  C      -7.175886     -5.027158      4.540776
  C      -7.528353     -6.091809      5.607827
  C      -7.146319     -3.681231      5.258268
  C      -0.229277     -2.754000      9.908972
  C      -0.981811     -3.380860      8.733463
  C      -0.357264     -4.661265      8.123454
  C      -0.390865     -5.813633      9.138420
  C       1.115206     -4.380708      7.762325
  C      -1.043906     -5.025531      6.773440
  C      -2.470504     -5.638775      6.624182
  C      -3.531545     -4.867418      7.405775
  C      -2.555340     -7.108521      7.100493
  H       0.811361      1.296012      1.277178
  H       1.969850      0.441901      2.300202
  H       1.853317      0.043817      0.581748
  H       0.729273     -1.690980      2.021620
  H      -0.263608     -0.441146      2.753597
  H      -2.543186      0.092830     -0.132301
  H      -2.022668      0.762400      1.425737
  H      -1.051049      1.037196     -0.027276
  H       0.452407     -2.264542     -0.438631
  H       0.383553     -0.578696     -1.000550
  H      -0.971628     -1.672963     -1.320129
  H      -2.577687     -2.155878      0.328288
  H      -1.209597     -3.105165      0.921759
  H      -1.109027     -1.754787      4.077600
  H      -0.571542     -3.201929      3.184324
  H      -1.894790     -3.302860      4.370047
  H      -4.002749     -1.410409      3.685025
  H      -2.705586     -0.315142      3.167285
  H      -3.950471     -0.829227      1.994237
  H      -6.339868     -2.702374     -0.094575
  H      -8.086636     -2.936590     -0.286937
  H      -7.468997     -1.731878      0.862638
  H      -6.412152     -3.544408      2.236123
  H      -6.967105     -4.764422      1.104179
  H      -9.468064     -2.043187      2.116179
  H      -9.828451     -2.816790      3.671273
  H      -8.243092     -2.062065      3.396537
  H     -10.554019     -4.749568      2.034102
  H      -9.318962     -5.521224      1.011137
  H      -9.882692     -3.871303      0.647353
  H      -8.295564     -6.040833      2.983615
  H      -9.262147     -5.078347      4.067212
  H      -6.675167     -6.228111      6.287892
  H      -7.781555     -7.064202      5.163351
  H      -8.391421     -5.761598      6.202757
  H      -8.169049     -3.422221      5.564413
  H      -6.514939     -3.727973      6.153545
  H      -6.748839     -2.876415      4.631723
  H      -0.072459     -3.472825     10.727129
  H       0.754615     -2.363469      9.614046
  H      -0.804741     -1.913093     10.321023
  H      -1.079363     -2.632011      7.928620
  H      -2.006015     -3.605525      9.059922
  H      -0.063496     -6.757012      8.677270
  H      -1.398428     -5.967103      9.549083
  H       0.282839     -5.609130      9.983301
  H       1.571108     -5.262211      7.287263
  H       1.709325     -4.137742      8.654131
  H       1.196085     -3.537245      7.058079
  H      -0.354959     -5.715032      6.259526
  H      -1.053030     -4.102146      6.171521
  H      -3.418301     -5.073855      8.478124
  H      -3.477426     -3.787919      7.233072
  H      -4.535223     -5.197893      7.100522
  H      -3.490856     -7.553391      6.731167
  H      -1.716158     -7.729408      6.761344
  H      -2.568300     -7.159059      8.194980
  N      -4.296699     -3.169194      5.156178
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.252716704334
  N      -3.395955     -3.609987      2.481016
  C      -3.516033     -4.419023      1.267052
  C      -2.906466     -5.807250      1.452685
  N      -3.562784     -6.450063      2.588236
  C      -4.908121     -6.956130      2.310287
  C      -5.822550     -6.755219      3.511540
  N      -5.857441     -5.357805      3.978137
  Mo     -4.070808     -4.480947      4.160563
  N      -2.786568     -5.655983      5.179231
  C      -1.910604     -6.517028      4.364720
  C      -2.715376     -7.340898      3.372104
  H      -1.333620     -7.209842      4.990210
  H      -1.161981     -5.907599      3.823111
  H      -3.357581     -8.043639      3.923049
  H      -2.041482     -7.937751      2.726116
  H      -6.828794     -7.082960      3.205708
  H      -5.514485     -7.434361      4.328483
  H      -5.319354     -6.390290      1.464549
  H      -4.890750     -8.025358      2.018211
  H      -3.067940     -3.942100      0.389515
  H      -4.584866     -4.536197      1.013272
  H      -1.839101     -5.693373      1.694476
  H      -2.989453     -6.413702      0.526398
  C       1.186261      0.431137      1.337859
  C       0.194467     -0.667075      1.740225
  C      -0.949437     -0.944391      0.735427
  C      -1.809026      0.320608      0.533407
  C      -0.347550     -1.317454     -0.639232
  C      -1.827562     -2.179921      1.127798
  C      -2.469701     -2.401989      2.523365
  C      -1.381060     -2.691890      3.589471
  C      -3.313515     -1.186479      2.930293
  C      -7.145493     -2.805118      0.385279
  C      -7.142883     -3.821319      1.533526
  C      -8.466475     -3.973643      2.315965
  C      -8.965629     -2.603025      2.816116
  C      -9.555411     -4.546064      1.385367
  C      -8.317877     -5.013374      3.466043
  C      -7.191980     -4.976392      4.549024
  C      -7.580052     -6.010313      5.632811
  C      -7.149770     -3.616627      5.239930
  C      -0.232705     -2.790340      9.928487
  C      -0.976066     -3.419495      8.749058
  C      -0.349135     -4.702299      8.146441
  C      -0.385456     -5.851150      9.162318
  C       1.122868     -4.424337      7.789543
  C      -1.031950     -5.069385      6.797572
  C      -2.455524     -5.682538      6.648250
  C      -3.516862     -4.912200      7.433203
  C      -2.538473     -7.150967      7.127609
  H       0.680866      1.397278      1.182023
  H       1.936142      0.571067      2.134041
  H       1.733878      0.187323      0.412861
  H       0.750945     -1.606026      1.910716
  H      -0.250800     -0.395788      2.711297
  H      -2.711620      0.093284     -0.057735
  H      -2.135496      0.759515      1.486151
  H      -1.239828      1.087471     -0.016117
  H       0.351274     -2.166084     -0.545001
  H       0.197284     -0.472038     -1.086878
  H      -1.145263     -1.606718     -1.344115
  H      -2.642169     -2.163582      0.383472
  H      -1.218285     -3.076030      0.913222
  H      -1.004469     -1.771000      4.054137
  H      -0.526691     -3.232322      3.154641
  H      -1.800126     -3.307642      4.401575
  H      -3.935584     -1.444646      3.798260
  H      -2.675495     -0.337912      3.214054
  H      -3.965876     -0.877567      2.100177
  H      -6.169215     -2.808865     -0.123927
  H      -7.912077     -3.024138     -0.374824
  H      -7.322061     -1.781866      0.754245
  H      -6.344300     -3.557628      2.242893
  H      -6.867180     -4.816782      1.134596
  H      -9.351118     -2.005306      1.974545
  H      -9.788884     -2.726112      3.539068
  H      -8.173785     -2.020122      3.301954
  H     -10.498129     -4.691573      1.937472
  H      -9.247591     -5.520927      0.972425
  H      -9.764630     -3.866280      0.544321
  H      -8.289887     -6.008794      2.991130
  H      -9.270772     -4.999735      4.026312
  H      -6.742805     -6.140302      6.336208
  H      -7.831721     -6.990318      5.204014
  H      -8.454075     -5.657327      6.199736
  H      -8.171301     -3.330599      5.525496
  H      -6.530576     -3.658633      6.145553
  H      -6.728065     -2.834210      4.601715
  H      -0.085217     -3.506437     10.749801
  H       0.754165     -2.403765      9.640247
  H      -0.809676     -1.945556     10.331524
  H      -1.066019     -2.672593      7.943003
  H      -2.003035     -3.641094      9.068285
  H      -0.053480     -6.794649      8.703834
  H      -1.393998     -6.005645      9.567203
  H       0.282460     -5.643786     10.009879
  H       1.580100     -5.308614      7.319953
  H       1.712294     -4.177651      8.681572
  H       1.206231     -3.584412      7.083417
  H      -0.342436     -5.758331      6.282968
  H      -1.041901     -4.146269      6.197356
  H      -3.394052     -5.104822      8.503630
  H      -3.472510     -3.837476      7.250626
  H      -4.516763     -5.255592      7.140292
  H      -3.476295     -7.594018      6.763853
  H      -1.701946     -7.776048      6.787445
  H      -2.546898     -7.196762      8.221998
  N      -4.237328     -3.173775      5.194549
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.254125063450
  N      -3.325313     -3.679208      2.486923
  C      -3.459092     -4.491196      1.273926
  C      -2.880410     -5.887227      1.470789
  N      -3.553266     -6.513453      2.605572
  C      -4.903891     -7.003550      2.325790
  C      -5.828300     -6.777453      3.517138
  N      -5.862858     -5.371999      3.961105
  Mo     -4.059671     -4.523870      4.157992
  N      -2.788070     -5.703233      5.195280
  C      -1.913098     -6.577221      4.394630
  C      -2.720737     -7.407211      3.407723
  H      -1.339346     -7.265514      5.031903
  H      -1.161176     -5.978030      3.844294
  H      -3.376601     -8.091568      3.967446
  H      -2.051892     -8.025327      2.773179
  H      -6.831769     -7.108021      3.206989
  H      -5.528135     -7.445769      4.347564
  H      -5.296781     -6.445329      1.464834
  H      -4.897260     -8.077759      2.051616
  H      -2.993417     -4.035489      0.397119
  H      -4.528815     -4.586619      1.015428
  H      -1.810802     -5.794525      1.712309
  H      -2.972619     -6.493788      0.547554
  C       1.136569      0.510577      1.332934
  C       0.174844     -0.616079      1.737354
  C      -0.964322     -0.922998      0.738738
  C      -1.858896      0.320634      0.546978
  C      -0.356553     -1.269783     -0.637173
  C      -1.803586     -2.187625      1.125632
  C      -2.428440     -2.444011      2.523100
  C      -1.321548     -2.722847      3.569563
  C      -3.291755     -1.247733      2.950699
  C      -7.174406     -2.743254      0.377025
  C      -7.159238     -3.767017      1.510370
  C      -8.470726     -3.929234      2.305205
  C      -8.951212     -2.569212      2.839048
  C      -9.573996     -4.475144      1.377645
  C      -8.321983     -4.988988      3.432867
  C      -7.198016     -4.975710      4.517266
  C      -7.608942     -6.004198      5.597494
  C      -7.136854     -3.619770      5.213325
  C      -0.232097     -2.757701      9.902036
  C      -0.977417     -3.403902      8.731694
  C      -0.349676     -4.694215      8.145981
  C      -0.376279     -5.826961      9.181050
  C       1.120536     -4.416174      7.777730
  C      -1.036876     -5.083386      6.804070
  C      -2.456209     -5.707603      6.664147
  C      -3.525035     -4.939425      7.443644
  C      -2.525292     -7.170417      7.162678
  H       0.606565      1.465173      1.178140
  H       1.883706      0.670415      2.125799
  H       1.688327      0.279653      0.408697
  H       0.757778     -1.540990      1.904782
  H      -0.274681     -0.355749      2.707391
  H      -2.751926      0.073095     -0.048806
  H      -2.200630      0.742434      1.500900
  H      -1.308398      1.109766      0.007166
  H       0.364806     -2.101598     -0.552241
  H       0.164778     -0.405017     -1.078158
  H      -1.147003     -1.574256     -1.340852
  H      -2.626170     -2.186999      0.392943
  H      -1.170361     -3.064656      0.894798
  H      -0.926844     -1.797760      4.007869
  H      -0.483758     -3.275745      3.120713
  H      -1.725525     -3.325369      4.395854
  H      -3.884742     -1.517197      3.836153
  H      -2.665197     -0.383064      3.211526
  H      -3.973362     -0.956636      2.137796
  H      -6.207543     -2.742562     -0.145252
  H      -7.951497     -2.955684     -0.369944
  H      -7.340317     -1.726993      0.756504
  H      -6.353733     -3.508033      2.208753
  H      -6.892098     -4.752782      1.099710
  H      -9.336427     -1.951555      2.016742
  H      -9.768741     -2.701731      3.560958
  H      -8.151428     -2.003684      3.332195
  H     -10.509540     -4.626434      1.935779
  H      -9.280421     -5.440654      0.941366
  H      -9.786829     -3.778115      0.556857
  H      -8.302701     -5.974600      2.942052
  H      -9.271802     -4.978893      3.993884
  H      -6.781506     -6.141677      6.310192
  H      -7.864919     -6.982211      5.167495
  H      -8.486011     -5.641648      6.152040
  H      -8.153838     -3.317631      5.496463
  H      -6.520840     -3.677290      6.119472
  H      -6.700507     -2.841593      4.578276
  H      -0.085288     -3.461688     10.734493
  H       0.755455     -2.376417      9.606831
  H      -0.808252     -1.905894     10.292400
  H      -1.068442     -2.668033      7.914994
  H      -2.003881     -3.621750      9.056276
  H      -0.040280     -6.775347      8.735431
  H      -1.383273     -5.982219      9.592249
  H       0.293897     -5.602193     10.023647
  H       1.578893     -5.307161      7.321853
  H       1.713604     -4.150893      8.663748
  H       1.197862     -3.588242      7.055930
  H      -0.345279     -5.773902      6.293352
  H      -1.053559     -4.167287      6.192936
  H      -3.385642     -5.102549      8.520984
  H      -3.501864     -3.866312      7.232631
  H      -4.523856     -5.314864      7.170538
  H      -3.461349     -7.625690      6.807009
  H      -1.684770     -7.792784      6.827516
  H      -2.529898     -7.202466      8.258392
  N      -4.223916     -3.192282      5.141540
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.255261146058
  N      -3.306428     -3.693187      2.543713
  C      -3.474472     -4.484095      1.317749
  C      -2.923382     -5.895494      1.490052
  N      -3.589731     -6.526142      2.626030
  C      -4.948679     -6.997800      2.355401
  C      -5.861271     -6.766625      3.552601
  N      -5.884618     -5.360491      3.997722
  Mo     -4.065743     -4.541334      4.197543
  N      -2.789020     -5.743414      5.209953
  C      -1.927202     -6.611066      4.392308
  C      -2.755833     -7.431541      3.412934
  H      -1.343397     -7.302613      5.015080
  H      -1.186224     -6.008925      3.832553
  H      -3.412082     -8.108249      3.980071
  H      -2.104885     -8.056001      2.767801
  H      -6.867300     -7.092963      3.246142
  H      -5.558904     -7.437534      4.380112
  H      -5.338863     -6.433247      1.497206
  H      -4.958408     -8.071366      2.078341
  H      -3.001583     -4.029565      0.441861
  H      -4.548144     -4.551107      1.066806
  H      -1.848161     -5.829057      1.715121
  H      -3.041664     -6.486060      0.558078
  C       1.086671      0.526892      1.327264
  C       0.117730     -0.580586      1.743548
  C      -1.021013     -0.900001      0.752039
  C      -1.912706      0.337764      0.553712
  C      -0.420972     -1.257997     -0.620058
  C      -1.845396     -2.167120      1.149428
  C      -2.433831     -2.439682      2.561468
  C      -1.294049     -2.718459      3.570398
  C      -3.298865     -1.255645      3.021029
  C      -7.050959     -2.808805      0.327993
  C      -7.082201     -3.788698      1.506953
  C      -8.423363     -3.913608      2.262650
  C      -8.902467     -2.533098      2.751910
  C      -9.503283     -4.464045      1.309319
  C      -8.326197     -4.955171      3.417764
  C      -7.225430     -4.946692      4.528082
  C      -7.672197     -5.960216      5.610422
  C      -7.160562     -3.585480      5.215203
  C      -0.211522     -2.750879      9.877693
  C      -0.961610     -3.410445      8.715741
  C      -0.326241     -4.699004      8.132692
  C      -0.325170     -5.823177      9.180909
  C       1.138429     -4.405422      7.742454
  C      -1.026388     -5.104903      6.798704
  C      -2.439152     -5.750841      6.674077
  C      -3.515241     -5.006247      7.470856
  C      -2.478630     -7.216224      7.170338
  H       0.571626      1.480425      1.155311
  H       1.828273      0.696596      2.118699
  H       1.635377      0.271709      0.413685
  H       0.690746     -1.503349      1.924880
  H      -0.326219     -0.298069      2.705665
  H      -2.799184      0.085674     -0.045655
  H      -2.256427      0.765130      1.501945
  H      -1.361854      1.121334      0.016378
  H       0.295915     -2.087808     -0.533137
  H       0.099897     -0.399194     -1.063552
  H      -1.210979     -1.566217     -1.320005
  H      -2.683652     -2.175036      0.435557
  H      -1.208351     -3.035353      0.901466
  H      -0.871568     -1.792834      3.979509
  H      -0.480448     -3.284832      3.092272
  H      -1.671813     -3.313617      4.413822
  H      -3.848302     -1.526040      3.938752
  H      -2.672754     -0.379352      3.243294
  H      -4.025391     -0.982236      2.235418
  H      -6.064079     -2.835068     -0.159257
  H      -7.800934     -3.048999     -0.441050
  H      -7.227255     -1.772168      0.659630
  H      -6.302065     -3.503392      2.227087
  H      -6.802478     -4.795758      1.143813
  H      -9.245059     -1.923565      1.901627
  H      -9.751928     -2.637275      3.445266
  H      -8.112404     -1.971789      3.265955
  H     -10.460541     -4.588927      1.840759
  H      -9.208877     -5.445292      0.902821
  H      -9.678482     -3.780429      0.465272
  H      -8.309313     -5.950416      2.943349
  H      -9.291531     -4.917871      3.954373
  H      -6.864722     -6.094786      6.347497
  H      -7.922192     -6.942400      5.185365
  H      -8.563119     -5.584768      6.135435
  H      -8.178942     -3.266619      5.478849
  H      -6.559940     -3.645196      6.131967
  H      -6.702869     -2.817126      4.580742
  H      -0.055488     -3.447635     10.716206
  H       0.772792     -2.365627      9.572869
  H      -0.791019     -1.899264     10.264938
  H      -1.064640     -2.679904      7.893613
  H      -1.984058     -3.634853      9.050621
  H       0.019881     -6.770515      8.739765
  H      -1.327113     -5.990472      9.606183
  H       0.352420     -5.580744     10.015118
  H       1.603065     -5.295564      7.290713
  H       1.740877     -4.122343      8.619963
  H       1.196278     -3.583727      7.008826
  H      -0.330094     -5.785764      6.278777
  H      -1.063633     -4.189519      6.184766
  H      -3.348618     -5.157986      8.550902
  H      -3.524683     -3.931665      7.249129
  H      -4.513534     -5.413633      7.220845
  H      -3.412157     -7.685418      6.822141
  H      -1.630732     -7.823677      6.825358
  H      -2.471664     -7.251723      8.267267
  N      -4.219333     -3.211169      5.205399
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.256128096067
  N      -3.223441     -3.712342      2.566494
  C      -3.408831     -4.484553      1.330035
  C      -2.888042     -5.908376      1.493626
  N      -3.560176     -6.536570      2.627031
  C      -4.921963     -6.993729      2.354536
  C      -5.830300     -6.756323      3.551306
  N      -5.848678     -5.350024      3.996045
  Mo     -4.019494     -4.551267      4.206083
  N      -2.750867     -5.766520      5.212814
  C      -1.892292     -6.629488      4.390967
  C      -2.729965     -7.445873      3.413351
  H      -1.305624     -7.322108      5.008469
  H      -1.155585     -6.026150      3.828539
  H      -3.391298     -8.112383      3.985084
  H      -2.089077     -8.078503      2.767403
  H      -6.837048     -7.082561      3.248405
  H      -5.526371     -7.425476      4.379077
  H      -5.305014     -6.425809      1.494975
  H      -4.942944     -8.066684      2.077955
  H      -2.912259     -4.033111      0.461021
  H      -4.481799     -4.523727      1.070297
  H      -1.811082     -5.866643      1.713717
  H      -3.021683     -6.488232      0.556242
  C       1.041070      0.584338      1.138092
  C       0.108432     -0.532897      1.615838
  C      -1.063490     -0.898646      0.671553
  C      -1.995728      0.311803      0.484080
  C      -0.508500     -1.263736     -0.720312
  C      -1.841399     -2.179624      1.122095
  C      -2.381860     -2.439787      2.555510
  C      -1.215481     -2.697051      3.537940
  C      -3.243112     -1.259286      3.016957
  C      -7.049416     -2.738790      0.367822
  C      -7.060290     -3.722066      1.536179
  C      -8.394194     -3.868747      2.295614
  C      -8.873764     -2.503236      2.816427
  C      -9.479441     -4.406492      1.340522
  C      -8.286252     -4.929637      3.426055
  C      -7.183542     -4.936924      4.530397
  C      -7.634714     -5.963252      5.597251
  C      -7.106553     -3.585416      5.236748
  C      -0.354454     -2.790347      9.961613
  C      -1.044541     -3.443514      8.764057
  C      -0.380577     -4.727568      8.204980
  C      -0.411773     -5.854464      9.246083
  C       1.091778     -4.426566      7.871270
  C      -1.029452     -5.130745      6.849441
  C      -2.426091     -5.790955      6.679270
  C      -3.532653     -5.073879      7.456325
  C      -2.457016     -7.262346      7.157533
  H       0.501887      1.524700      0.964479
  H       1.811097      0.785299      1.899838
  H       1.561794      0.320372      0.208293
  H       0.708330     -1.438614      1.796626
  H      -0.306482     -0.237902      2.589781
  H      -2.895210      0.029111     -0.087218
  H      -2.321678      0.741654      1.437850
  H      -1.481115      1.103419     -0.079671
  H       0.231863     -2.074591     -0.648375
  H      -0.023421     -0.400152     -1.198007
  H      -1.320498     -1.601037     -1.386263
  H      -2.704086     -2.228773      0.434767
  H      -1.190235     -3.034159      0.872460
  H      -0.770452     -1.761533      3.902133
  H      -0.424167     -3.285978      3.049203
  H      -1.568087     -3.274517      4.404958
  H      -3.757106     -1.507876      3.954742
  H      -2.618507     -0.371984      3.193299
  H      -3.995740     -1.014464      2.251266
  H      -6.067779     -2.750724     -0.127447
  H      -7.803172     -2.985680     -0.393705
  H      -7.231417     -1.708863      0.703541
  H      -6.278457     -3.429286      2.251681
  H      -6.774276     -4.721218      1.167354
  H      -9.217859     -1.875994      1.982603
  H      -9.721451     -2.626602      3.505019
  H      -8.085453     -1.951314      3.343758
  H     -10.430537     -4.549580      1.874587
  H      -9.184929     -5.375251      0.910782
  H      -9.665536     -3.707811      0.515482
  H      -8.267445     -5.913396      2.930356
  H      -9.247659     -4.907311      3.964889
  H      -6.833361     -6.102779      6.336420
  H      -7.880951     -6.941828      5.161164
  H      -8.528496     -5.594671      6.117765
  H      -8.120349     -3.264961      5.513118
  H      -6.498355     -3.660204      6.145478
  H      -6.651131     -2.808751      4.609331
  H      -0.241194     -3.489684     10.802454
  H       0.642277     -2.405774      9.708309
  H      -0.950060     -1.939128     10.320460
  H      -1.110395     -2.708745      7.944746
  H      -2.079411     -3.671278      9.048477
  H      -0.040388     -6.797168      8.817588
  H      -1.425545     -6.031233      9.628749
  H       0.227070     -5.609238     10.105444
  H       1.578068     -5.314031      7.439155
  H       1.656906     -4.140214      8.767188
  H       1.170897     -3.605162      7.142103
  H      -0.311720     -5.799340      6.344995
  H      -1.058605     -4.209855      6.244501
  H      -3.392893     -5.236662      8.528774
  H      -3.558902     -3.999878      7.253311
  H      -4.507673     -5.490404      7.178395
  H      -3.369518     -7.739960      6.779466
  H      -1.592213     -7.853623      6.832625
  H      -2.480234     -7.309891      8.249819
  N      -4.183091     -3.230977      5.233256
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.256950679873
  N      -3.189428     -3.759595      2.564111
  C      -3.377463     -4.537909      1.331591
  C      -2.885469     -5.968702      1.512351
  N      -3.571801     -6.573192      2.650089
  C      -4.936841     -7.018920      2.375907
  C      -5.845663     -6.759949      3.568630
  N      -5.849072     -5.349138      4.002048
  Mo     -4.011317     -4.569885      4.210037
  N      -2.758621     -5.782369      5.232546
  C      -1.907430     -6.657960      4.415064
  C      -2.753692     -7.481652      3.451458
  H      -1.320569     -7.346409      5.037911
  H      -1.171206     -6.064449      3.840414
  H      -3.423987     -8.129153      4.035712
  H      -2.121600     -8.133103      2.814061
  H      -6.857173     -7.078856      3.270835
  H      -5.549219     -7.424711      4.403331
  H      -5.310339     -6.452702      1.510399
  H      -4.969561     -8.095138      2.108186
  H      -2.858975     -4.105497      0.467705
  H      -4.447890     -4.559597      1.057740
  H      -1.808034     -5.946708      1.732299
  H      -3.029171     -6.555804      0.582056
  C       0.964558      0.619890      1.143214
  C       0.056030     -0.521544      1.603833
  C      -1.121629     -0.872052      0.668012
  C      -2.080081      0.330322      0.537453
  C      -0.582474     -1.187882     -0.746193
  C      -1.870675     -2.173503      1.098759
  C      -2.381630     -2.463491      2.537154
  C      -1.192665     -2.695336      3.498091
  C      -3.258195     -1.302600      3.020411
  C      -6.950822     -2.754201      0.353096
  C      -6.994274     -3.719433      1.538615
  C      -8.348225     -3.846568      2.269907
  C      -8.825124     -2.471734      2.775397
  C      -9.420893     -4.376756      1.295395
  C      -8.272271     -4.904154      3.408746
  C      -7.182764     -4.916476      4.525584
  C      -7.657240     -5.929721      5.596322
  C      -7.098417     -3.560027      5.222790
  C      -0.320849     -2.800297      9.962294
  C      -1.011542     -3.441232      8.757520
  C      -0.367980     -4.739716      8.206178
  C      -0.418664     -5.858773      9.253483
  C       1.110044     -4.465867      7.868961
  C      -1.027403     -5.142106      6.854321
  C      -2.431410     -5.794795      6.698775
  C      -3.529853     -5.067461      7.479371
  C      -2.464201     -7.262059      7.191197
  H       0.408994      1.561216      1.006562
  H       1.741552      0.805994      1.897525
  H       1.477470      0.388803      0.194758
  H       0.671675     -1.426244      1.748426
  H      -0.352005     -0.259571      2.595193
  H      -2.979271      0.053420     -0.032326
  H      -2.405892      0.720623      1.512028
  H      -1.587724      1.151942     -0.004725
  H       0.171025     -1.992908     -0.713660
  H      -0.117996     -0.304909     -1.205968
  H      -1.399514     -1.513663     -1.407880
  H      -2.742822     -2.217694      0.426592
  H      -1.210940     -3.013289      0.818490
  H      -0.736597     -1.751155      3.827453
  H      -0.415080     -3.299886      3.006069
  H      -1.524120     -3.254116      4.384414
  H      -3.745745     -1.559470      3.966747
  H      -2.648542     -0.404118      3.180490
  H      -4.029741     -1.070323      2.274538
  H      -5.956584     -2.779938     -0.120035
  H      -7.687197     -3.010214     -0.423140
  H      -7.137228     -1.716129      0.666044
  H      -6.227736     -3.419981      2.269117
  H      -6.703621     -4.728007      1.192746
  H      -9.139469     -1.838991      1.931101
  H      -9.693901     -2.583996      3.443316
  H      -8.043796     -1.929667      3.323174
  H     -10.384298     -4.510237      1.812789
  H      -9.126454     -5.350627      0.873123
  H      -9.586143     -3.677371      0.464070
  H      -8.256077     -5.892329      2.918009
  H      -9.242223     -4.866159      3.934263
  H      -6.869375     -6.067376      6.350756
  H      -7.903560     -6.911334      5.167035
  H      -8.557549     -5.548412      6.097616
  H      -8.111291     -3.229231      5.492446
  H      -6.494516     -3.632331      6.135182
  H      -6.635193     -2.791785      4.592759
  H      -0.237136     -3.497979     10.807055
  H       0.689282     -2.442095      9.721764
  H      -0.899358     -1.932109     10.310937
  H      -1.052433     -2.708004      7.936267
  H      -2.054847     -3.647328      9.029899
  H      -0.058560     -6.809080      8.831174
  H      -1.435881     -6.019518      9.633941
  H       0.220716     -5.616653     10.113741
  H       1.582431     -5.365357      7.445058
  H       1.680173     -4.178204      8.762293
  H       1.202324     -3.654179      7.131486
  H      -0.318841     -5.819050      6.346663
  H      -1.052641     -4.223890      6.245434
  H      -3.383946     -5.219314      8.553981
  H      -3.554395     -3.997221      7.268418
  H      -4.508626     -5.485875      7.211862
  H      -3.381277     -7.744901      6.822568
  H      -1.600553     -7.857197      6.866047
  H      -2.480961     -7.297696      8.286491
  N      -4.184710     -3.247692      5.221625
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.257534062100
  N      -3.140978     -3.803518      2.572883
  C      -3.330001     -4.583819      1.341011
  C      -2.874969     -6.024755      1.536893
  N      -3.584031     -6.603760      2.676294
  C      -4.952839     -7.032924      2.389053
  C      -5.864525     -6.759309      3.576072
  N      -5.842870     -5.347797      4.009081
  Mo     -3.991853     -4.594900      4.222076
  N      -2.771783     -5.815387      5.265196
  C      -1.931229     -6.704827      4.449177
  C      -2.787176     -7.522121      3.490411
  H      -1.351129     -7.397408      5.074798
  H      -1.188705     -6.122236      3.869482
  H      -3.472997     -8.150681      4.078967
  H      -2.165270     -8.189994      2.859764
  H      -6.882934     -7.060605      3.278230
  H      -5.582047     -7.428761      4.412851
  H      -5.312957     -6.458731      1.522685
  H      -4.998354     -8.109004      2.120123
  H      -2.785430     -4.170286      0.487626
  H      -4.396299     -4.583315      1.046288
  H      -1.797840     -6.027888      1.762531
  H      -3.028980     -6.618507      0.612939
  C       0.826471      0.771804      1.100411
  C      -0.037357     -0.398430      1.591073
  C      -1.175804     -0.848640      0.649216
  C      -2.196655      0.292642      0.458616
  C      -0.594136     -1.172752     -0.738305
  C      -1.862390     -2.185150      1.100221
  C      -2.354594     -2.494906      2.541996
  C      -1.157369     -2.714596      3.492962
  C      -3.243183     -1.353194      3.050027
  C      -6.872986     -2.722804      0.352195
  C      -6.935114     -3.683463      1.540859
  C      -8.303741     -3.809541      2.246228
  C      -8.790532     -2.435013      2.745807
  C      -9.359868     -4.334465      1.250933
  C      -8.251010     -4.869628      3.386540
  C      -7.175887     -4.889747      4.518839
  C      -7.678832     -5.886105      5.594100
  C      -7.083831     -3.529680      5.207122
  C      -0.280484     -2.823317      9.958527
  C      -0.974585     -3.457719      8.750271
  C      -0.354278     -4.773600      8.213298
  C      -0.420689     -5.877911      9.276116
  C       1.128881     -4.528239      7.867058
  C      -1.028716     -5.180828      6.867677
  C      -2.442469     -5.823796      6.729755
  C      -3.529121     -5.083574      7.515872
  C      -2.479668     -7.289547      7.227447
  H       0.231233      1.677403      0.903335
  H       1.575043      1.035270      1.862063
  H       1.374034      0.525662      0.183255
  H       0.614807     -1.266070      1.791041
  H      -0.480728     -0.116023      2.553669
  H      -3.065776     -0.056910     -0.121576
  H      -2.567344      0.692805      1.408071
  H      -1.739640      1.129725     -0.095033
  H       0.202310     -1.931109     -0.665519
  H      -0.172913     -0.274277     -1.218214
  H      -1.380385     -1.568575     -1.400446
  H      -2.734899     -2.272543      0.431552
  H      -1.165652     -2.997155      0.822202
  H      -0.692736     -1.772328      3.806765
  H      -0.390175     -3.334529      3.004239
  H      -1.481817     -3.258619      4.386368
  H      -3.707654     -1.624306      4.003989
  H      -2.646404     -0.447327      3.203590
  H      -4.031994     -1.125463      2.323072
  H      -5.870279     -2.747935     -0.103127
  H      -7.593819     -2.984143     -0.436969
  H      -7.069525     -1.683891      0.655754
  H      -6.182561     -3.381791      2.284675
  H      -6.636137     -4.692734      1.204761
  H      -9.085389     -1.796688      1.897526
  H      -9.674391     -2.550209      3.394436
  H      -8.021616     -1.897406      3.314146
  H     -10.330914     -4.473904      1.752640
  H      -9.056142     -5.305117      0.826903
  H      -9.515325     -3.629590      0.420847
  H      -8.233508     -5.858170      2.895276
  H      -9.229159     -4.823661      3.898741
  H      -6.905220     -6.025303      6.364783
  H      -7.931027     -6.869152      5.173141
  H      -8.583334     -5.486511      6.075820
  H      -8.096775     -3.187479      5.464171
  H      -6.490080     -3.600999      6.127520
  H      -6.607291     -2.771764      4.577985
  H      -0.227342     -3.514168     10.811973
  H       0.743421     -2.495448      9.728110
  H      -0.838868     -1.935718     10.292865
  H      -0.989625     -2.730700      7.921787
  H      -2.026225     -3.639344      9.012244
  H      -0.075016     -6.838877      8.865604
  H      -1.440573     -6.019159      9.660745
  H       0.224576     -5.633144     10.133256
  H       1.586162     -5.441958      7.456602
  H       1.707197     -4.233261      8.755125
  H       1.232309     -3.731120      7.114585
  H      -0.331211     -5.868660      6.358652
  H      -1.050720     -4.267968      6.250130
  H      -3.374433     -5.225252      8.595319
  H      -3.548765     -4.014902      7.295088
  H      -4.516753     -5.501410      7.259730
  H      -3.400170     -7.773965      6.862667
  H      -1.616587     -7.886857      6.899787
  H      -2.493158     -7.320978      8.324751
  N      -4.171785     -3.265339      5.215206
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.258214140680
  N      -3.103146     -3.838076      2.574760
  C      -3.291610     -4.614457      1.339696
  C      -2.863004     -6.063737      1.538837
  N      -3.584134     -6.630689      2.677802
  C      -4.954219     -7.048612      2.381640
  C      -5.862465     -6.772594      3.569032
  N      -5.820741     -5.363519      4.008549
  Mo     -3.962497     -4.627552      4.223151
  N      -2.763595     -5.856021      5.271736
  C      -1.932784     -6.751521      4.451561
  C      -2.799685     -7.558358      3.494004
  H      -1.355938     -7.449549      5.073346
  H      -1.188347     -6.173614      3.870231
  H      -3.494136     -8.176135      4.083003
  H      -2.187140     -8.234185      2.864351
  H      -6.884683     -7.060726      3.273797
  H      -5.586038     -7.447942      4.402251
  H      -5.308540     -6.464582      1.520346
  H      -5.007813     -8.121331      2.104596
  H      -2.725336     -4.211038      0.496745
  H      -4.352485     -4.596135      1.026255
  H      -1.786904     -6.085295      1.767218
  H      -3.025915     -6.657361      0.615831
  C       0.783495      0.781996      1.066804
  C      -0.059961     -0.396896      1.564207
  C      -1.209419     -0.848619      0.637185
  C      -2.252168      0.277507      0.479905
  C      -0.651339     -1.151261     -0.769015
  C      -1.872335     -2.194677      1.087357
  C      -2.336607     -2.519029      2.535792
  C      -1.122769     -2.729229      3.467200
  C      -3.226527     -1.388617      3.067635
  C      -6.835520     -2.646616      0.391935
  C      -6.896924     -3.622756      1.563699
  C      -8.268279     -3.769782      2.256607
  C      -8.768590     -2.408810      2.774459
  C      -9.314071     -4.284696      1.246536
  C      -8.220786     -4.846964      3.380086
  C      -7.149430     -4.887899      4.516236
  C      -7.668800     -5.880776      5.586535
  C      -7.042399     -3.533390      5.210708
  C      -0.349656     -2.780131      9.930630
  C      -1.008674     -3.436511      8.715082
  C      -0.375948     -4.761909      8.221290
  C      -0.452080     -5.841300      9.311102
  C       1.110171     -4.514894      7.890950
  C      -1.031617     -5.200748      6.876054
  C      -2.436864     -5.864597      6.735500
  C      -3.535301     -5.135203      7.512003
  C      -2.458232     -7.331073      7.233306
  H       0.174918      1.681775      0.884994
  H       1.541305      1.047024      1.819306
  H       1.320408      0.546983      0.136684
  H       0.603875     -1.259608      1.746039
  H      -0.491245     -0.126467      2.539845
  H      -3.124517     -0.079242     -0.090125
  H      -2.615059      0.657177      1.443110
  H      -1.820830      1.128249     -0.071852
  H       0.156282     -1.900390     -0.721034
  H      -0.252335     -0.245290     -1.249818
  H      -1.446512     -1.549482     -1.418736
  H      -2.752062     -2.284080      0.430534
  H      -1.170523     -2.994421      0.789955
  H      -0.649072     -1.787526      3.763194
  H      -0.366522     -3.359903      2.973446
  H      -1.435185     -3.262848      4.371952
  H      -3.645688     -1.658908      4.050759
  H      -2.636348     -0.469165      3.183548
  H      -4.056627     -1.181726      2.370021
  H      -5.830789     -2.655323     -0.056127
  H      -7.548213     -2.903804     -0.404678
  H      -7.043496     -1.615985      0.706991
  H      -6.150648     -3.327544      2.314585
  H      -6.590224     -4.622283      1.216780
  H      -9.059786     -1.758545      1.936300
  H      -9.656231     -2.543319      3.410899
  H      -8.010492     -1.876069      3.360507
  H     -10.283575     -4.447237      1.740884
  H      -8.997883     -5.240922      0.803174
  H      -9.476521     -3.565267      0.432303
  H      -8.205730     -5.826290      2.874211
  H      -9.200049     -4.805511      3.888510
  H      -6.901123     -6.030608      6.360558
  H      -7.931798     -6.859314      5.163518
  H      -8.569935     -5.471159      6.064773
  H      -8.052221     -3.182228      5.466078
  H      -6.453237     -3.615363      6.132792
  H      -6.555309     -2.777837      4.587132
  H      -0.329930     -3.453073     10.801031
  H       0.683622     -2.463866      9.727059
  H      -0.910964     -1.882680     10.227235
  H      -0.996848     -2.724604      7.871715
  H      -2.067813     -3.612305      8.948009
  H      -0.094732     -6.810026      8.931162
  H      -1.477005     -5.980389      9.683858
  H       0.179181     -5.570475     10.171511
  H       1.578696     -5.436454      7.514731
  H       1.673261     -4.190589      8.778916
  H       1.220359     -3.737959      7.116516
  H      -0.321997     -5.886665      6.384464
  H      -1.060826     -4.297623      6.243266
  H      -3.380491     -5.267710      8.594648
  H      -3.571525     -4.064577      7.281004
  H      -4.517396     -5.570721      7.255409
  H      -3.363429     -7.830333      6.855605
  H      -1.581613     -7.913057      6.918513
  H      -2.487310     -7.364465      8.328550
  N      -4.142354     -3.301844      5.232226
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.258759107035
  N      -3.070744     -3.862643      2.582008
  C      -3.249922     -4.640624      1.347443
  C      -2.844905     -6.093250      1.557370
  N      -3.579568     -6.646082      2.693295
  C      -4.947873     -7.057030      2.389167
  C      -5.856091     -6.773772      3.574889
  N      -5.799567     -5.364828      4.010666
  Mo     -3.939903     -4.639915      4.231337
  N      -2.759137     -5.869676      5.288708
  C      -1.934111     -6.773466      4.471157
  C      -2.807876     -7.576695      3.517555
  H      -1.360441     -7.472618      5.094495
  H      -1.187866     -6.201714      3.887795
  H      -3.510267     -8.182444      4.107724
  H      -2.200673     -8.263492      2.894758
  H      -6.878281     -7.053347      3.281645
  H      -5.586346     -7.447857      4.410460
  H      -5.295220     -6.469317      1.527904
  H      -5.006058     -8.127492      2.109645
  H      -2.655636     -4.250923      0.516603
  H      -4.301828     -4.606228      1.008334
  H      -1.771891     -6.128694      1.792811
  H      -3.010062     -6.688055      0.636046
  C       0.654933      0.854015      1.002707
  C      -0.144456     -0.347712      1.514490
  C      -1.277980     -0.852071      0.595069
  C      -2.362828      0.229188      0.427898
  C      -0.716725     -1.152717     -0.809317
  C      -1.892192     -2.214081      1.065000
  C      -2.331562     -2.528601      2.520717
  C      -1.099601     -2.706351      3.435727
  C      -3.224726     -1.401974      3.046528
  C      -6.745989     -2.616121      0.396289
  C      -6.832284     -3.589073      1.572663
  C      -8.212205     -3.721832      2.253546
  C      -8.703872     -2.355728      2.770716
  C      -9.253399     -4.225604      1.234347
  C      -8.189145     -4.803443      3.375094
  C      -7.122395     -4.866717      4.514753
  C      -7.659331     -5.852530      5.581729
  C      -6.994087     -3.515181      5.210445
  C      -0.374695     -2.829558      9.989990
  C      -1.010824     -3.458752      8.749373
  C      -0.386579     -4.789015      8.255412
  C      -0.480303     -5.872869      9.338524
  C       1.103891     -4.557077      7.938004
  C      -1.036487     -5.213752      6.904077
  C      -2.437262     -5.883766      6.753520
  C      -3.545996     -5.168789      7.526631
  C      -2.447909     -7.352582      7.242022
  H       0.012958      1.726024      0.806145
  H       1.399887      1.158065      1.752484
  H       1.202750      0.626157      0.077584
  H       0.549112     -1.183751      1.707053
  H      -0.584514     -0.082056      2.488028
  H      -3.218784     -0.169952     -0.138132
  H      -2.741288      0.600570      1.387703
  H      -1.968023      1.090926     -0.130740
  H       0.116772     -1.870420     -0.755737
  H      -0.355249     -0.240272     -1.304446
  H      -1.500353     -1.589486     -1.448016
  H      -2.771309     -2.342543      0.412845
  H      -1.165689     -2.992004      0.775343
  H      -0.623656     -1.753435      3.697217
  H      -0.349241     -3.347626      2.946088
  H      -1.394720     -3.221092      4.361533
  H      -3.610761     -1.651603      4.044157
  H      -2.646535     -0.467590      3.121000
  H      -4.077312     -1.230593      2.368636
  H      -5.734660     -2.633056     -0.039220
  H      -7.448738     -2.871661     -0.409211
  H      -6.952589     -1.580328      0.703553
  H      -6.090899     -3.300567      2.330118
  H      -6.531130     -4.594096      1.233462
  H      -8.975702     -1.697413      1.932688
  H      -9.602386     -2.484277      3.394361
  H      -7.948690     -1.834433      3.370507
  H     -10.226326     -4.388413      1.723964
  H      -8.937684     -5.181335      0.786174
  H      -9.409539     -3.499944      0.423557
  H      -8.189237     -5.780973      2.866438
  H      -9.169829     -4.746610      3.879161
  H      -6.896438     -6.012828      6.357121
  H      -7.935081     -6.827371      5.157564
  H      -8.555261     -5.431502      6.058586
  H      -7.998737     -3.151745      5.467620
  H      -6.405737     -3.605928      6.131390
  H      -6.496906     -2.764476      4.586877
  H      -0.397990     -3.510108     10.854160
  H       0.671598     -2.537465      9.821915
  H      -0.923466     -1.920697     10.277733
  H      -0.963800     -2.737742      7.915002
  H      -2.078664     -3.617960      8.949713
  H      -0.124438     -6.841851      8.958513
  H      -1.510266     -6.005470      9.700138
  H       0.143431     -5.610449     10.206062
  H       1.568520     -5.483473      7.567343
  H       1.661408     -4.237248      8.829714
  H       1.227226     -3.782891      7.163660
  H      -0.322315     -5.891976      6.406465
  H      -1.071129     -4.304693      6.281088
  H      -3.397371     -5.307298      8.606305
  H      -3.592343     -4.097718      7.301477
  H      -4.520461     -5.608270      7.261078
  H      -3.340568     -7.859604      6.850058
  H      -1.560512     -7.921883      6.936868
  H      -2.491415     -7.392760      8.335398
  N      -4.111540     -3.321731      5.251052
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.259186302833
  N      -3.056917     -3.889488      2.598000
  C      -3.218282     -4.668477      1.362042
  C      -2.834137     -6.125540      1.579803
  N      -3.587734     -6.670678      2.707166
  C      -4.956295     -7.069342      2.387430
  C      -5.871520     -6.783727      3.567639
  N      -5.796861     -5.378990      4.009629
  Mo     -3.933665     -4.667771      4.242125
  N      -2.772113     -5.905804      5.307110
  C      -1.955008     -6.821519      4.493088
  C      -2.835119     -7.612951      3.536526
  H      -1.390089     -7.525888      5.117750
  H      -1.201538     -6.257883      3.911431
  H      -3.549673     -8.208880      4.121776
  H      -2.232810     -8.308881      2.918772
  H      -6.895640     -7.046405      3.264709
  H      -5.617652     -7.465964      4.402434
  H      -5.291372     -6.472340      1.526918
  H      -5.020012     -8.137403      2.099962
  H      -2.597367     -4.288187      0.544365
  H      -4.261212     -4.620319      0.996257
  H      -1.764286     -6.173162      1.828683
  H      -2.995296     -6.718348      0.656460
  C       0.569917      0.895692      0.981160
  C      -0.197842     -0.319365      1.504460
  C      -1.329282     -0.848949      0.595544
  C      -2.436044      0.208772      0.430798
  C      -0.772799     -1.142972     -0.814296
  C      -1.911980     -2.221508      1.073724
  C      -2.335369     -2.545687      2.533784
  C      -1.093024     -2.711553      3.435789
  C      -3.240349     -1.432414      3.072701
  C      -6.652372     -2.564891      0.436039
  C      -6.771462     -3.559838      1.588093
  C      -8.165686     -3.693501      2.237436
  C      -8.661287     -2.331981      2.760112
  C      -9.187373     -4.182079      1.191683
  C      -8.169302     -4.784139      3.349592
  C      -7.116932     -4.862020      4.501960
  C      -7.675254     -5.841688      5.562277
  C      -6.978150     -3.511030      5.196872
  C      -0.368452     -2.814174      9.958319
  C      -0.996612     -3.453413      8.718413
  C      -0.379307     -4.794652      8.246343
  C      -0.476708     -5.860051      9.347473
  C       1.111736     -4.575096      7.922253
  C      -1.036121     -5.236858      6.904150
  C      -2.439397     -5.905505      6.771571
  C      -3.540203     -5.174836      7.541829
  C      -2.452428     -7.366283      7.283085
  H      -0.095530      1.749408      0.785557
  H       1.313146      1.219695      1.724855
  H       1.115929      0.675833      0.050510
  H       0.516186     -1.138859      1.692013
  H      -0.632904     -0.060858      2.484684
  H      -3.284814     -0.209721     -0.130572
  H      -2.817627      0.573713      1.392152
  H      -2.062256      1.074268     -0.132635
  H       0.076254     -1.842571     -0.766622
  H      -0.436073     -0.226283     -1.315599
  H      -1.552285     -1.597829     -1.444806
  H      -2.790546     -2.370652      0.425474
  H      -1.169651     -2.982321      0.779311
  H      -0.617797     -1.754992      3.683918
  H      -0.345561     -3.354410      2.943630
  H      -1.378892     -3.215848      4.370248
  H      -3.613373     -1.688501      4.068312
  H      -2.679463     -0.491135      3.146143
  H      -4.098985     -1.273471      2.406799
  H      -5.630080     -2.575901      0.027282
  H      -7.336079     -2.800295     -0.391487
  H      -6.864315     -1.537097      0.759699
  H      -6.042400     -3.293919      2.365429
  H      -6.470536     -4.558517      1.235416
  H      -8.909172     -1.661364      1.924034
  H      -9.575343     -2.463408      3.360267
  H      -7.916980     -1.823803      3.385213
  H     -10.168327     -4.354755      1.662077
  H      -8.860922     -5.129288      0.734659
  H      -9.331612     -3.444769      0.389510
  H      -8.171490     -5.757714      2.834375
  H      -9.155768     -4.721510      3.841382
  H      -6.920058     -6.010526      6.343864
  H      -7.957641     -6.813213      5.134006
  H      -8.570791     -5.412686      6.033536
  H      -7.981020     -3.138004      5.447022
  H      -6.396978     -3.606161      6.121837
  H      -6.469241     -2.766422      4.574894
  H      -0.414426     -3.481035     10.832514
  H       0.684585     -2.540373      9.800587
  H      -0.907687     -1.893333     10.224520
  H      -0.934110     -2.743390      7.875030
  H      -2.068449     -3.600493      8.908251
  H      -0.124711     -6.836618      8.983720
  H      -1.507143     -5.982216      9.711136
  H       0.148224     -5.585296     10.210123
  H       1.572375     -5.511416      7.572355
  H       1.671403     -4.237249      8.806295
  H       1.237371     -3.819328      7.130103
  H      -0.326797     -5.923384      6.410925
  H      -1.074615     -4.336740      6.269315
  H      -3.387777     -5.297668      8.622741
  H      -3.581216     -4.108107      7.300416
  H      -4.517319     -5.614124      7.285886
  H      -3.345532     -7.880831      6.897840
  H      -1.564541     -7.940690      6.989330
  H      -2.498481     -7.387432      8.378170
  N      -4.085377     -3.350200      5.268084
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.259597820859
  N      -3.043584     -3.909700      2.600921
  C      -3.177076     -4.702130      1.371423
  C      -2.814326     -6.160494      1.609594
  N      -3.590199     -6.688537      2.729978
  C      -4.959636     -7.075703      2.394998
  C      -5.883417     -6.781926      3.568599
  N      -5.785695     -5.380796      4.011775
  Mo     -3.917456     -4.686168      4.249197
  N      -2.779861     -5.932267      5.330471
  C      -1.973038     -6.867912      4.527099
  C      -2.861039     -7.644290      3.566709
  H      -1.426672     -7.580517      5.159298
  H      -1.203748     -6.320237      3.949823
  H      -3.591230     -8.226541      4.146519
  H      -2.266321     -8.353266      2.955793
  H      -6.909824     -7.024227      3.253947
  H      -5.650050     -7.471026      4.404352
  H      -5.281164     -6.472565      1.533025
  H      -5.027576     -8.143182      2.102670
  H      -2.526042     -4.339775      0.568473
  H      -4.207788     -4.642309      0.972989
  H      -1.748782     -6.218155      1.875775
  H      -2.967699     -6.758845      0.689090
  C       0.476622      0.947478      0.949082
  C      -0.258634     -0.281438      1.481185
  C      -1.380210     -0.842502      0.578623
  C      -2.508839      0.189386      0.408517
  C      -0.818534     -1.131199     -0.831055
  C      -1.927333     -2.226051      1.065034
  C      -2.338224     -2.556741      2.529005
  C      -1.087445     -2.703491      3.421906
  C      -3.262431     -1.459968      3.072366
  C      -6.590325     -2.522496      0.446567
  C      -6.725290     -3.530769      1.586887
  C      -8.124584     -3.664418      2.220847
  C      -8.626849     -2.302556      2.736402
  C      -9.131140     -4.155414      1.161584
  C      -8.143189     -4.752784      3.335098
  C      -7.099102     -4.838279      4.493905
  C      -7.674579     -5.804194      5.555279
  C      -6.942932     -3.485485      5.182605
  C      -0.372616     -2.845462      9.979699
  C      -0.993491     -3.475029      8.731789
  C      -0.373868     -4.813107      8.253963
  C      -0.458812     -5.880210      9.354639
  C       1.113956     -4.589321      7.919740
  C      -1.039256     -5.252641      6.916584
  C      -2.440336     -5.923250      6.794250
  C      -3.539793     -5.189344      7.565429
  C      -2.448049     -7.380857      7.311954
  H      -0.212490      1.777738      0.744515
  H       1.208096      1.299292      1.691305
  H       1.028319      0.732859      0.021340
  H       0.476143     -1.080742      1.669315
  H      -0.692369     -0.028217      2.462963
  H      -3.346300     -0.250155     -0.152607
  H      -2.898515      0.548803      1.368420
  H      -2.153664      1.058251     -0.159065
  H       0.049135     -1.807032     -0.783090
  H      -0.509121     -0.209203     -1.338601
  H      -1.586758     -1.610472     -1.456626
  H      -2.801381     -2.404170      0.418213
  H      -1.164034     -2.965905      0.770922
  H      -0.618965     -1.740269      3.657846
  H      -0.338483     -3.343811      2.930310
  H      -1.365442     -3.194917      4.365850
  H      -3.610833     -1.718333      4.077791
  H      -2.727659     -0.502946      3.128123
  H      -4.139573     -1.333998      2.421817
  H      -5.561914     -2.526049      0.056176
  H      -7.260955     -2.749613     -0.395698
  H      -6.808672     -1.497470      0.780277
  H      -5.999911     -3.275513      2.373693
  H      -6.425827     -4.528790      1.224937
  H      -8.861897     -1.633192      1.896449
  H      -9.548797     -2.432843      3.323043
  H      -7.892369     -1.794506      3.372257
  H     -10.114512     -4.337862      1.621990
  H      -8.792087     -5.097948      0.703383
  H      -9.273073     -3.415756      0.360530
  H      -8.152627     -5.728680      2.822511
  H      -9.130229     -4.679409      3.821942
  H      -6.922263     -5.979931      6.338186
  H      -7.968433     -6.773673      5.129242
  H      -8.565051     -5.363038      6.025497
  H      -7.941121     -3.100416      5.431048
  H      -6.363072     -3.583377      6.107981
  H      -6.426004     -2.750897      4.557152
  H      -0.433211     -3.514455     10.851347
  H       0.684228     -2.581430      9.833216
  H      -0.907153     -1.920997     10.242382
  H      -0.926811     -2.759570      7.893005
  H      -2.066626     -3.622098      8.913905
  H      -0.104785     -6.854744      8.988381
  H      -1.486498     -6.005132      9.724847
  H       0.170552     -5.603992     10.212709
  H       1.577527     -5.525834      7.574181
  H       1.677207     -4.244307      8.797879
  H       1.230626     -3.839155      7.121417
  H      -0.331884     -5.935871      6.415282
  H      -1.089028     -4.351442      6.284565
  H      -3.385853     -5.307619      8.644944
  H      -3.579009     -4.125834      7.318026
  H      -4.516983     -5.626220      7.312081
  H      -3.334863     -7.902076      6.922253
  H      -1.553787     -7.951733      7.029726
  H      -2.503929     -7.396068      8.406365
  N      -4.043402     -3.360298      5.264717
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.259995540798
  N      -3.043620     -3.937501      2.625166
  C      -3.144112     -4.738420      1.397932
  C      -2.802652     -6.199147      1.651084
  N      -3.603948     -6.718503      2.757883
  C      -4.972269     -7.090776      2.398426
  C      -5.910688     -6.794941      3.559709
  N      -5.795896     -5.400018      4.012208
  Mo     -3.920748     -4.724107      4.267709
  N      -2.806539     -5.985045      5.361810
  C      -2.008353     -6.937313      4.569020
  C      -2.900883     -7.692797      3.597352
  H      -1.484050     -7.660450      5.207476
  H      -1.220857     -6.404988      4.001274
  H      -3.648335     -8.263695      4.166615
  H      -2.313998     -8.410877      2.989777
  H      -6.935234     -7.018218      3.223738
  H      -5.701981     -7.494153      4.393603
  H      -5.275429     -6.478996      1.535386
  H      -5.042424     -8.155834      2.097460
  H      -2.460144     -4.391028      0.615256
  H      -4.159883     -4.665525      0.963002
  H      -1.743004     -6.266456      1.938921
  H      -2.942709     -6.797761      0.728441
  C       0.354488      1.011056      0.964486
  C      -0.336059     -0.245633      1.497081
  C      -1.439377     -0.844003      0.596686
  C      -2.597848      0.156123      0.421734
  C      -0.864111     -1.118068     -0.809919
  C      -1.942136     -2.242680      1.087104
  C      -2.351201     -2.576889      2.550822
  C      -1.102077     -2.705308      3.444469
  C      -3.291782     -1.491332      3.083513
  C      -6.467179     -2.505265      0.449588
  C      -6.652757     -3.529717      1.569382
  C      -8.061994     -3.622766      2.189872
  C      -8.528184     -2.248165      2.706657
  C      -9.069478     -4.076887      1.115889
  C      -8.129580     -4.715400      3.299264
  C      -7.107153     -4.835399      4.475061
  C      -7.720700     -5.799058      5.517134
  C      -6.934631     -3.494124      5.181593
  C      -0.321687     -2.818805      9.926255
  C      -0.963128     -3.463802      8.694696
  C      -0.355780     -4.811204      8.226665
  C      -0.417948     -5.857555      9.349360
  C       1.125891     -4.593556      7.857427
  C      -1.047891     -5.273763      6.909300
  C      -2.448441     -5.950858      6.821913
  C      -3.542075     -5.203917      7.592372
  C      -2.447125     -7.398399      7.368135
  H      -0.366365      1.814053      0.755101
  H       1.068481      1.392941      1.707857
  H       0.916423      0.814424      0.040211
  H       0.427874     -1.019168      1.682028
  H      -0.773622     -0.008311      2.479336
  H      -3.420598     -0.306917     -0.143369
  H      -3.001181      0.504125      1.379909
  H      -2.264512      1.035785     -0.146216
  H       0.028413     -1.761825     -0.759537
  H      -0.588196     -0.185171     -1.320466
  H      -1.613436     -1.627246     -1.434702
  H      -2.806377     -2.457895      0.438254
  H      -1.151658     -2.957123      0.800320
  H      -0.644674     -1.734862      3.672509
  H      -0.347275     -3.340507      2.957565
  H      -1.377565     -3.187230      4.391178
  H      -3.631322     -1.743763      4.091540
  H      -2.779664     -0.523154      3.127310
  H      -4.172103     -1.396278      2.435507
  H      -5.433851     -2.536354      0.071668
  H      -7.134809     -2.692059     -0.403049
  H      -6.652232     -1.480067      0.801942
  H      -5.922928     -3.316003      2.362599
  H      -6.388552     -4.530441      1.189126
  H      -8.729331     -1.566365      1.867492
  H      -9.463253     -2.352175      3.278918
  H      -7.786808     -1.767372      3.355242
  H     -10.063309     -4.238195      1.564108
  H      -8.749172     -5.023643      0.652823
  H      -9.181199     -3.325936      0.320056
  H      -8.159414     -5.689216      2.783379
  H      -9.121854     -4.615938      3.772092
  H      -6.982555     -5.997486      6.309063
  H      -8.026484     -6.757752      5.075877
  H      -8.610254     -5.347573      5.980149
  H      -7.929142     -3.094708      5.423206
  H      -6.367386     -3.614356      6.111949
  H      -6.397349     -2.761219      4.569709
  H      -0.383636     -3.470602     10.811126
  H       0.738158     -2.571979      9.764933
  H      -0.842544     -1.882772     10.176479
  H      -0.905078     -2.761092      7.844188
  H      -2.034944     -3.602809      8.893951
  H      -0.073332     -6.839519      8.992950
  H      -1.437776     -5.973731      9.744650
  H       0.231260     -5.565588     10.188464
  H       1.584061     -5.538505      7.527394
  H       1.706617     -4.224744      8.716178
  H       1.225583     -3.865038      7.036696
  H      -0.348666     -5.962253      6.403856
  H      -1.113326     -4.382266      6.263968
  H      -3.370411     -5.292061      8.675273
  H      -3.588849     -4.146353      7.313335
  H      -4.522751     -5.655764      7.364083
  H      -3.330834     -7.933895      6.987697
  H      -1.547937     -7.969357      7.100317
  H      -2.505772     -7.391104      8.463203
  N      -4.028784     -3.395446      5.279758
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.260423448545
  N      -3.016794     -3.967272      2.649472
  C      -3.084140     -4.777822      1.425048
  C      -2.772423     -6.241478      1.695256
  N      -3.602631     -6.747671      2.786212
  C      -4.970993     -7.095031      2.400411
  C      -5.923485     -6.791613      3.547742
  N      -5.789759     -5.403778      4.013759
  Mo     -3.902602     -4.759218      4.285931
  N      -2.814227     -6.040651      5.391238
  C      -2.030729     -7.014810      4.610673
  C      -2.931832     -7.743831      3.627408
  H      -1.538049     -7.752999      5.257143
  H      -1.218750     -6.507370      4.053755
  H      -3.699768     -8.296665      4.187943
  H      -2.359934     -8.474842      3.021092
  H      -6.945170     -6.993571      3.189638
  H      -5.743170     -7.502290      4.378148
  H      -5.249825     -6.473171      1.536309
  H      -5.050136     -8.157478      2.091391
  H      -2.362991     -4.450542      0.668078
  H      -4.080461     -4.689503      0.949429
  H      -1.720212     -6.323737      2.005109
  H      -2.900563     -6.840376      0.771102
  C       0.228504      1.068989      0.928265
  C      -0.417223     -0.208612      1.472584
  C      -1.513466     -0.842427      0.588272
  C      -2.700229      0.126383      0.415619
  C      -0.941682     -1.108470     -0.820657
  C      -1.966796     -2.251967      1.091876
  C      -2.352847     -2.590794      2.563013
  C      -1.094686     -2.689138      3.445152
  C      -3.311925     -1.523439      3.098480
  C      -6.365793     -2.471712      0.455965
  C      -6.581964     -3.501159      1.567582
  C      -7.999680     -3.572822      2.169745
  C      -8.448521     -2.193472      2.687549
  C      -9.000403     -4.003671      1.078819
  C      -8.100937     -4.668759      3.272215
  C      -7.096925     -4.817123      4.459933
  C      -7.746534     -5.775101      5.486888
  C      -6.907954     -3.485980      5.181901
  C      -0.319641     -2.820463      9.911990
  C      -0.957291     -3.471285      8.682227
  C      -0.350745     -4.821904      8.222492
  C      -0.402096     -5.856649      9.354911
  C       1.126404     -4.604112      7.839440
  C      -1.051343     -5.299350      6.916159
  C      -2.446824     -5.986024      6.848305
  C      -3.541926     -5.236390      7.616288
  C      -2.433791     -7.425574      7.416463
  H      -0.519507      1.849514      0.723563
  H       0.936967      1.476909      1.662881
  H       0.786533      0.885687     -0.000780
  H       0.372551     -0.959205      1.645883
  H      -0.845798      0.017871      2.460209
  H      -3.514544     -0.359152     -0.144876
  H      -3.107599      0.469193      1.373133
  H      -2.391327      1.012816     -0.158635
  H      -0.027663     -1.721129     -0.774161
  H      -0.700526     -0.169497     -1.339548
  H      -1.678738     -1.646883     -1.436169
  H      -2.830674     -2.502655      0.455524
  H      -1.155369     -2.940928      0.799705
  H      -0.645583     -1.708227      3.645999
  H      -0.339256     -3.325661      2.961362
  H      -1.356923     -3.152500      4.403861
  H      -3.630742     -1.771409      4.115021
  H      -2.826540     -0.543211      3.125177
  H      -4.202573     -1.459584      2.462327
  H      -5.327522     -2.516777      0.093353
  H      -7.024259     -2.642092     -0.408150
  H      -6.537112     -1.445194      0.813928
  H      -5.856366     -3.304077      2.370052
  H      -6.331784     -4.504930      1.181119
  H      -8.622131     -1.503351      1.849218
  H      -9.394958     -2.282348      3.242675
  H      -7.709072     -1.730432      3.351270
  H     -10.002970     -4.152381      1.510931
  H      -8.688554     -4.951793      0.613319
  H      -9.088046     -3.245587      0.286884
  H      -8.144297     -5.639249      2.751035
  H      -9.096628     -4.552185      3.733535
  H      -7.024785     -5.991308      6.289066
  H      -8.062134     -6.725615      5.035586
  H      -8.635581     -5.310995      5.938119
  H      -7.897412     -3.070303      5.418912
  H      -6.350845     -3.627760      6.115555
  H      -6.352758     -2.756385      4.582550
  H      -0.395600     -3.462607     10.801584
  H       0.743479     -2.586084      9.757089
  H      -0.832994     -1.876810     10.147914
  H      -0.897087     -2.773445      7.829661
  H      -2.029245     -3.607980      8.879629
  H      -0.058973     -6.841724      9.005140
  H      -1.417198     -5.970405      9.759835
  H       0.253428     -5.554428     10.184754
  H       1.586150     -5.553084      7.523295
  H       1.711512     -4.217244      8.686337
  H       1.216154     -3.890806      7.005478
  H      -0.353800     -5.988046      6.409589
  H      -1.127174     -4.413087      6.264482
  H      -3.361992     -5.306109      8.698348
  H      -3.598054     -4.184155      7.321713
  H      -4.519276     -5.699572      7.401631
  H      -3.308648     -7.977252      7.038557
  H      -1.525664     -7.991032      7.166836
  H      -2.501745     -7.400221      8.510708
  N      -3.997682     -3.430132      5.299191
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.260854815167
  N      -2.981337     -3.988963      2.676158
  C      -3.009779     -4.807023      1.453271
  C      -2.730688     -6.274683      1.739417
  N      -3.595718     -6.769942      2.807875
  C      -4.963326     -7.080630      2.386971
  C      -5.933786     -6.770058      3.515923
  N      -5.782371     -5.392971      4.007770
  Mo     -3.879645     -4.791041      4.301295
  N      -2.822215     -6.102864      5.415487
  C      -2.058144     -7.102417      4.649707
  C      -2.966064     -7.794119      3.646497
  H      -1.613607     -7.862782      5.305189
  H      -1.211323     -6.631087      4.113272
  H      -3.758155     -8.326948      4.193216
  H      -2.412267     -8.536146      3.037346
  H      -6.949797     -6.946639      3.129530
  H      -5.789548     -7.497638      4.338072
  H      -5.208812     -6.443510      1.524370
  H      -5.057069     -8.137928      2.064933
  H      -2.248590     -4.496999      0.728981
  H      -3.981920     -4.703655      0.932477
  H      -1.688411     -6.372445      2.076870
  H      -2.841302     -6.872424      0.811712
  C       0.127213      1.113736      0.889931
  C      -0.477642     -0.180326      1.446454
  C      -1.569673     -0.846664      0.580440
  C      -2.781218      0.092042      0.409018
  C      -1.005198     -1.109719     -0.831296
  C      -1.977773     -2.262368      1.100280
  C      -2.345200     -2.597912      2.578341
  C      -1.083717     -2.661373      3.455700
  C      -3.320178     -1.546473      3.113742
  C      -6.292875     -2.478122      0.440305
  C      -6.538616     -3.504912      1.549323
  C      -7.953997     -3.526708      2.161078
  C      -8.349413     -2.131854      2.681923
  C      -8.977589     -3.923375      1.077273
  C      -8.080888     -4.617535      3.263483
  C      -7.082580     -4.792446      4.449557
  C      -7.756087     -5.750808      5.462797
  C      -6.873978     -3.473754      5.190392
  C      -0.364224     -2.827022      9.908569
  C      -0.993394     -3.488086      8.681571
  C      -0.357001     -4.821298      8.212963
  C      -0.363694     -5.857314      9.345998
  C       1.107272     -4.563739      7.807116
  C      -1.063545     -5.315439      6.917391
  C      -2.446047     -6.027413      6.869113
  C      -3.547737     -5.292061      7.642708
  C      -2.403392     -7.460619      7.454623
  H      -0.641682      1.877915      0.698073
  H       0.837842      1.540987      1.612211
  H       0.673489      0.942792     -0.048545
  H       0.333264     -0.911704      1.603364
  H      -0.893331      0.037052      2.440943
  H      -3.587065     -0.413222     -0.147285
  H      -3.193819      0.433644      1.364265
  H      -2.493518      0.983276     -0.170508
  H      -0.072915     -1.693216     -0.787429
  H      -0.794869     -0.168392     -1.359839
  H      -1.730724     -1.675834     -1.436670
  H      -2.839023     -2.549146      0.476559
  H      -1.147725     -2.927983      0.808498
  H      -0.646694     -1.669119      3.627078
  H      -0.323095     -3.300254      2.982330
  H      -1.337577     -3.104041      4.425520
  H      -3.622430     -1.787172      4.139512
  H      -2.854923     -0.556368      3.125774
  H      -4.219025     -1.505980      2.485284
  H      -5.259145     -2.560780      0.070348
  H      -6.962329     -2.619600     -0.419796
  H      -6.419698     -1.447460      0.804553
  H      -5.801731     -3.337419      2.346239
  H      -6.329006     -4.515208      1.155509
  H      -8.499793     -1.435220      1.844777
  H      -9.296779     -2.184567      3.240372
  H      -7.589964     -1.696005      3.341767
  H      -9.983523     -4.032594      1.512523
  H      -8.704866     -4.884492      0.612423
  H      -9.038097     -3.164078      0.284127
  H      -8.149066     -5.587305      2.742329
  H      -9.072696     -4.476437      3.725528
  H      -7.046980     -5.983493      6.269990
  H      -8.080388     -6.693758      5.001526
  H      -8.642623     -5.277201      5.906763
  H      -7.855478     -3.042648      5.433289
  H      -6.319112     -3.640789      6.121492
  H      -6.307001     -2.744423      4.603348
  H      -0.426411     -3.470845     10.798063
  H       0.693555     -2.573993      9.751255
  H      -0.892831     -1.892523     10.144476
  H      -0.959179     -2.784598      7.832394
  H      -2.059224     -3.653391      8.887338
  H      -0.001867     -6.833546      8.991459
  H      -1.368264     -5.997327      9.768836
  H       0.298140     -5.537688     10.163881
  H       1.589030     -5.501175      7.489739
  H       1.694693     -4.155638      8.641309
  H       1.162558     -3.853214      6.967478
  H      -0.359325     -5.992011      6.404064
  H      -1.161915     -4.431409      6.264881
  H      -3.354673     -5.352468      8.721485
  H      -3.625114     -4.242886      7.345378
  H      -4.517870     -5.771402      7.441553
  H      -3.265044     -8.035414      7.081994
  H      -1.481562     -8.009631      7.217284
  H      -2.475868     -7.421969      8.548135
  N      -3.965584     -3.465937      5.322593
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.261189857421
  N      -2.943834     -4.019414      2.694411
  C      -2.945302     -4.841700      1.473343
  C      -2.694197     -6.312506      1.770272
  N      -3.589336     -6.795869      2.818884
  C      -4.955799     -7.069716      2.367978
  C      -5.940583     -6.750120      3.481722
  N      -5.771219     -5.383481      3.998606
  Mo     -3.856140     -4.824804      4.309958
  N      -2.831807     -6.162140      5.432148
  C      -2.086787     -7.183503      4.678498
  C      -2.997878     -7.842164      3.656204
  H      -1.687311     -7.963099      5.339310
  H      -1.209785     -6.745030      4.163367
  H      -3.810275     -8.357870      4.188910
  H      -2.457417     -8.592188      3.045311
  H      -6.952383     -6.900634      3.073922
  H      -5.830013     -7.493083      4.295438
  H      -5.168975     -6.417082      1.509204
  H      -5.067963     -8.120681      2.032496
  H      -2.155293     -4.543077      0.775646
  H      -3.898254     -4.727107      0.920522
  H      -1.661162     -6.423374      2.130954
  H      -2.791349     -6.910464      0.840954
  C       0.025225      1.159978      0.889840
  C      -0.539519     -0.152069      1.446362
  C      -1.614484     -0.851035      0.584908
  C      -2.856344      0.048264      0.414701
  C      -1.047385     -1.098561     -0.828114
  C      -1.977071     -2.278033      1.109395
  C      -2.330773     -2.617556      2.589704
  C      -1.065899     -2.652481      3.463693
  C      -3.318142     -1.581177      3.131774
  C      -6.246890     -2.489109      0.412896
  C      -6.507105     -3.502218      1.531345
  C      -7.916922     -3.482315      2.156370
  C      -8.265544     -2.075782      2.678355
  C      -8.963537     -3.848348      1.084282
  C      -8.061028     -4.569522      3.259258
  C      -7.063394     -4.770154      4.441765
  C      -7.753174     -5.731629      5.442303
  C      -6.835036     -3.464176      5.199318
  C      -0.383087     -2.803405      9.876379
  C      -1.011884     -3.481293      8.658201
  C      -0.366888     -4.813831      8.199430
  C      -0.352259     -5.835847      9.344287
  C       1.090354     -4.545168      7.777956
  C      -1.077391     -5.332535      6.915242
  C      -2.450001     -6.065944      6.883569
  C      -3.558607     -5.340104      7.653751
  C      -2.381603     -7.489769      7.491356
  H      -0.763386      1.906045      0.707717
  H       0.730738      1.603223      1.607132
  H       0.568424      1.007814     -0.052995
  H       0.291953     -0.861868      1.595510
  H      -0.956260      0.051022      2.443009
  H      -3.644612     -0.481001     -0.143345
  H      -3.283768      0.376856      1.368386
  H      -2.596267      0.950734     -0.161227
  H      -0.096217     -1.651719     -0.784612
  H      -0.867905     -0.152226     -1.359083
  H      -1.755245     -1.689165     -1.430173
  H      -2.830105     -2.594349      0.489415
  H      -1.126002     -2.917592      0.820476
  H      -0.637035     -1.653350      3.610740
  H      -0.300861     -3.296520      3.002982
  H      -1.315397     -3.076048      4.443471
  H      -3.611069     -1.824964      4.159684
  H      -2.863447     -0.584509      3.142596
  H      -4.221059     -1.546205      2.507393
  H      -5.220171     -2.603958      0.033564
  H      -6.928189     -2.617537     -0.440928
  H      -6.339882     -1.452373      0.771198
  H      -5.760756     -3.349060      2.322727
  H      -6.326858     -4.520562      1.142495
  H      -8.401586     -1.376536      1.841131
  H      -9.208849     -2.097944      3.245095
  H      -7.487142     -1.661706      3.329893
  H      -9.969021     -3.918635      1.527180
  H      -8.730356     -4.821126      0.622164
  H      -9.002966     -3.091175      0.288087
  H      -8.152147     -5.536645      2.737180
  H      -9.048304     -4.409111      3.724840
  H      -7.054387     -5.978788      6.253834
  H      -8.083602     -6.667413      4.970561
  H      -8.638136     -5.250884      5.881027
  H      -7.808598     -3.015281      5.442661
  H      -6.288915     -3.654832      6.131362
  H      -6.249522     -2.738511      4.625993
  H      -0.443486     -3.436704     10.773242
  H       0.674318     -2.549493      9.716019
  H      -0.912591     -1.866473     10.101963
  H      -0.986671     -2.785453      7.802868
  H      -2.075276     -3.653783      8.869923
  H       0.014247     -6.813337      8.997822
  H      -1.349833     -5.980929      9.780861
  H       0.315796     -5.499190     10.150218
  H       1.579606     -5.481329      7.468100
  H       1.680312     -4.118349      8.600535
  H       1.130017     -3.845245      6.929170
  H      -0.367467     -6.005040      6.404741
  H      -1.190936     -4.457718      6.253927
  H      -3.358842     -5.389395      8.730747
  H      -3.654361     -4.293239      7.351920
  H      -4.520811     -5.835689      7.461449
  H      -3.229675     -8.087798      7.126589
  H      -1.448508     -8.023750      7.266966
  H      -2.458618     -7.434438      8.583065
  N      -3.932758     -3.505602      5.341314
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.261604890783
  N      -2.920324     -4.047530      2.710537
  C      -2.901569     -4.869279      1.489757
  C      -2.666980     -6.341481      1.790204
  N      -3.585095     -6.818471      2.820643
  C      -4.950712     -7.052821      2.345706
  C      -5.944697     -6.728025      3.449049
  N      -5.758513     -5.373905      3.996017
  Mo     -3.834351     -4.859791      4.317746
  N      -2.837342     -6.223008      5.439562
  C      -2.112601     -7.260866      4.693484
  C      -3.026440     -7.885017      3.651290
  H      -1.758881     -8.060892      5.354515
  H      -1.207698     -6.853715      4.203259
  H      -3.854718     -8.388508      4.169017
  H      -2.496971     -8.638194      3.035678
  H      -6.952111     -6.850596      3.023568
  H      -5.865475     -7.488079      4.249918
  H      -5.133060     -6.382046      1.495820
  H      -5.085127     -8.093750      1.991896
  H      -2.092778     -4.572004      0.812559
  H      -3.840803     -4.748312      0.916576
  H      -1.642466     -6.459120      2.170370
  H      -2.750694     -6.938688      0.858822
  C      -0.061320      1.178279      0.864227
  C      -0.592632     -0.141403      1.429676
  C      -1.660269     -0.867909      0.579243
  C      -2.924642     -0.003772      0.413323
  C      -1.101307     -1.110508     -0.838925
  C      -1.988842     -2.300077      1.113603
  C      -2.329571     -2.637160      2.597386
  C      -1.059115     -2.641583      3.468686
  C      -3.329359     -1.615589      3.146024
  C      -6.157027     -2.526400      0.399226
  C      -6.458585     -3.524913      1.517524
  C      -7.856062     -3.426691      2.167085
  C      -8.110129     -2.004980      2.700990
  C      -8.943754     -3.722056      1.116606
  C      -8.037732     -4.512029      3.266308
  C      -7.042224     -4.749692      4.445258
  C      -7.748538     -5.718081      5.428377
  C      -6.794691     -3.459207      5.222328
  C      -0.483009     -2.792306      9.876258
  C      -1.093699     -3.485950      8.658983
  C      -0.396061     -4.785441      8.184531
  C      -0.319110     -5.813081      9.323270
  C       1.042082     -4.451297      7.744954
  C      -1.100730     -5.326657      6.907017
  C      -2.445714     -6.110882      6.888611
  C      -3.572118     -5.428392      7.670005
  C      -2.311492     -7.527000      7.503951
  H      -0.863975      1.910663      0.697730
  H       0.651269      1.632820      1.569536
  H       0.467402      1.037985     -0.089185
  H       0.253722     -0.833918      1.570501
  H      -1.003719      0.054826      2.431182
  H      -3.700447     -0.555615     -0.139328
  H      -3.359174      0.317243      1.367599
  H      -2.691392      0.903092     -0.164249
  H      -0.138376     -1.642894     -0.798020
  H      -0.944739     -0.165463     -1.376644
  H      -1.800766     -1.719588     -1.432544
  H      -2.834346     -2.638260      0.495419
  H      -1.123021     -2.920437      0.830091
  H      -0.639732     -1.635753      3.591850
  H      -0.287042     -3.288996      3.022372
  H      -1.304316     -3.046652      4.460201
  H      -3.613829     -1.866150      4.175972
  H      -2.879985     -0.612271      3.156960
  H      -4.238085     -1.581534      2.524042
  H      -5.144805     -2.702398      0.004001
  H      -6.857047     -2.610340     -0.444025
  H      -6.182722     -1.488392      0.759958
  H      -5.697228     -3.418054      2.300343
  H      -6.339323     -4.548764      1.125873
  H      -8.220394     -1.294608      1.868835
  H      -9.041867     -1.972910      3.286922
  H      -7.294105     -1.641423      3.336890
  H      -9.943891     -3.722484      1.577406
  H      -8.787403     -4.708613      0.652244
  H      -8.945721     -2.964122      0.320747
  H      -8.164574     -5.473016      2.741710
  H      -9.018686     -4.320371      3.735936
  H      -7.060582     -5.985331      6.243573
  H      -8.085879     -6.643170      4.940318
  H      -8.631688     -5.230583      5.864394
  H      -7.760027     -2.989523      5.461052
  H      -6.264699     -3.675029      6.158790
  H      -6.183187     -2.739901      4.667155
  H      -0.510890     -3.434079     10.769529
  H       0.562077     -2.495356      9.710657
  H      -1.046171     -1.878144     10.112291
  H      -1.107181     -2.782065      7.808731
  H      -2.146267     -3.706569      8.878837
  H       0.083133     -6.772208      8.966855
  H      -1.302518     -6.003726      9.775958
  H       0.347294     -5.452896     10.119859
  H       1.567092     -5.362277      7.419594
  H       1.625518     -4.007013      8.561898
  H       1.038500     -3.742202      6.902141
  H      -0.370008     -5.970705      6.388028
  H      -1.255783     -4.456112      6.249374
  H      -3.354313     -5.474580      8.744648
  H      -3.713189     -4.382485      7.375026
  H      -4.518936     -5.958958      7.488962
  H      -3.138371     -8.161763      7.153905
  H      -1.359241     -8.021927      7.272311
  H      -2.377713     -7.467872      8.596186
  N      -3.897496     -3.552026      5.364054
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.261988947367
  N      -2.901860     -4.067750      2.718918
  C      -2.867082     -4.886443      1.497400
  C      -2.646986     -6.361367      1.797984
  N      -3.586512     -6.833280      2.811898
  C      -4.951408     -7.036065      2.319210
  C      -5.951619     -6.711393      3.417466
  N      -5.750162     -5.368471      3.987242
  Mo     -3.821535     -4.887315      4.317538
  N      -2.850731     -6.270639      5.439739
  C      -2.143670     -7.322282      4.698444
  C      -3.057842     -7.916882      3.639074
  H      -1.826032     -8.138522      5.358080
  H      -1.217872     -6.938859      4.228379
  H      -3.901331     -8.410162      4.141887
  H      -2.533788     -8.674120      3.023207
  H      -6.956709     -6.809316      2.980284
  H      -5.894751     -7.485302      4.207113
  H      -5.110575     -6.348467      1.478568
  H      -5.103214     -8.067977      1.947711
  H      -2.045044     -4.587604      0.835018
  H      -3.796834     -4.758179      0.909165
  H      -1.630035     -6.485516      2.197921
  H      -2.718487     -6.957292      0.864533
  C      -0.068250      1.180900      0.900718
  C      -0.580295     -0.145609      1.460874
  C      -1.637208     -0.881281      0.605441
  C      -2.908846     -0.033307      0.438049
  C      -1.071581     -1.116840     -0.812035
  C      -1.957662     -2.317322      1.134392
  C      -2.314580     -2.656404      2.612174
  C      -1.051906     -2.653025      3.495517
  C      -3.321846     -1.638922      3.153591
  C      -6.197836     -2.557261      0.354334
  C      -6.488843     -3.543213      1.483588
  C      -7.859613     -3.404288      2.179199
  C      -8.054245     -1.973600      2.712525
  C      -8.989169     -3.672276      1.167405
  C      -8.033875     -4.482029      3.286434
  C      -7.024033     -4.737100      4.451269
  C      -7.728662     -5.709097      5.430139
  C      -6.756251     -3.455520      5.235790
  C      -0.555682     -2.755077      9.839891
  C      -1.159832     -3.474639      8.633777
  C      -0.419099     -4.746096      8.149482
  C      -0.278626     -5.766978      9.290032
  C       0.997346     -4.355515      7.682589
  C      -1.125140     -5.317267      6.884555
  C      -2.446168     -6.143641      6.885864
  C      -3.584847     -5.492559      7.676292
  C      -2.255034     -7.549139      7.508079
  H      -0.880845      1.903683      0.745073
  H       0.644637      1.637910      1.604057
  H       0.455583      1.054349     -0.058096
  H       0.274699     -0.827382      1.599707
  H      -0.995260      0.040883      2.463674
  H      -3.673722     -0.594912     -0.117080
  H      -3.351656      0.279194      1.392263
  H      -2.687206      0.876108     -0.136024
  H      -0.105077     -1.641948     -0.767904
  H      -0.921153     -0.171696     -1.348082
  H      -1.763415     -1.730446     -1.408340
  H      -2.788642     -2.660006      0.501325
  H      -1.082346     -2.929063      0.864145
  H      -0.636982     -1.646058      3.618001
  H      -0.272682     -3.300372      3.062706
  H      -1.305503     -3.051442      4.487254
  H      -3.622836     -1.900651      4.171136
  H      -2.868137     -0.637410      3.183670
  H      -4.217205     -1.591620      2.518091
  H      -5.203260     -2.759500     -0.068408
  H      -6.925023     -2.626316     -0.468049
  H      -6.187360     -1.517796      0.710842
  H      -5.701315     -3.456981      2.243717
  H      -6.410167     -4.570933      1.092762
  H      -8.176162     -1.267558      1.879263
  H      -8.960675     -1.910961      3.332740
  H      -7.205306     -1.628150      3.314040
  H      -9.971960     -3.633688      1.660724
  H      -8.883236     -4.666850      0.706891
  H      -8.992313     -2.921499      0.365532
  H      -8.187725     -5.441130      2.765781
  H      -9.001601     -4.274816      3.774960
  H      -7.037858     -5.990104      6.237998
  H      -8.076197     -6.626249      4.934290
  H      -8.604614     -5.218093      5.876812
  H      -7.713124     -2.971673      5.477412
  H      -6.230962     -3.683951      6.171720
  H      -6.131101     -2.744808      4.686381
  H      -0.544115     -3.395563     10.735345
  H       0.474922     -2.418716      9.656709
  H      -1.148793     -1.862402     10.084438
  H      -1.215151     -2.773684      7.781473
  H      -2.199359     -3.736547      8.871363
  H       0.153790     -6.710743      8.928701
  H      -1.244960     -5.995073      9.763911
  H       0.389751     -5.378819     10.072319
  H       1.551265     -5.243948      7.343711
  H       1.579705     -3.891174      8.490271
  H       0.949955     -3.643948      6.842124
  H      -0.380611     -5.940439      6.358509
  H      -1.319960     -4.456952      6.224994
  H      -3.352850     -5.528470      8.750118
  H      -3.761667     -4.451410      7.379816
  H      -4.518064     -6.054332      7.507322
  H      -3.069711     -8.213837      7.181833
  H      -1.291823     -8.013418      7.257393
  H      -2.299456     -7.482977      8.601839
  N      -3.863194     -3.587081      5.375048
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.262272825371
  N      -2.887801     -4.102030      2.727210
  C      -2.842606     -4.917033      1.504572
  C      -2.639099     -6.393962      1.802242
  N      -3.598236     -6.857349      2.801964
  C      -4.965005     -7.028403      2.300177
  C      -5.964448     -6.705752      3.400817
  N      -5.740235     -5.374363      3.987908
  Mo     -3.810678     -4.925531      4.320899
  N      -2.863649     -6.325330      5.439809
  C      -2.181634     -7.395355      4.699533
  C      -3.101354     -7.958297      3.627961
  H      -1.895803     -8.227127      5.355967
  H      -1.238754     -7.035514      4.241349
  H      -3.961716     -8.436714      4.118414
  H      -2.585151     -8.725555      3.015760
  H      -6.970721     -6.776891      2.959491
  H      -5.922188     -7.491571      4.179867
  H      -5.106344     -6.322730      1.470262
  H      -5.135948     -8.051137      1.909595
  H      -2.010425     -4.620528      0.852887
  H      -3.765081     -4.778294      0.904610
  H      -1.629397     -6.528320      2.219899
  H      -2.702556     -6.987156      0.866960
  C      -0.149326      1.209645      0.932537
  C      -0.627524     -0.129213      1.489393
  C      -1.655726     -0.890392      0.624447
  C      -2.943009     -0.070971      0.444772
  C      -1.068169     -1.115752     -0.785087
  C      -1.951494     -2.335363      1.149663
  C      -2.314642     -2.685424      2.623491
  C      -1.050914     -2.674237      3.505876
  C      -3.337154     -1.680764      3.165368
  C      -6.127993     -2.591486      0.347604
  C      -6.454334     -3.570879      1.471110
  C      -7.801317     -3.366094      2.197301
  C      -7.909746     -1.929429      2.740093
  C      -8.962529     -3.571845      1.207733
  C      -8.009195     -4.441254      3.301910
  C      -7.002649     -4.728730      4.462796
  C      -7.718592     -5.701701      5.428979
  C      -6.714500     -3.458635      5.257542
  C      -0.628889     -2.699632      9.782332
  C      -1.223461     -3.456942      8.592403
  C      -0.447052     -4.710300      8.115489
  C      -0.258493     -5.709833      9.267101
  C       0.949669     -4.277354      7.625972
  C      -1.148074     -5.321579      6.865386
  C      -2.446628     -6.184303      6.883411
  C      -3.602101     -5.556520      7.671454
  C      -2.207699     -7.576324      7.512649
  H      -0.983150      1.906918      0.771888
  H       0.545414      1.685138      1.638608
  H       0.383102      1.098202     -0.022097
  H       0.244546     -0.786334      1.642701
  H      -1.059626      0.047764      2.485785
  H      -3.689105     -0.655925     -0.110481
  H      -3.397345      0.232691      1.395763
  H      -2.742656      0.839796     -0.133973
  H      -0.092214     -1.622775     -0.730534
  H      -0.933593     -0.168389     -1.322026
  H      -1.741535     -1.743899     -1.385501
  H      -2.767361     -2.689921      0.503017
  H      -1.060213     -2.929617      0.886839
  H      -0.635241     -1.666614      3.620507
  H      -0.271713     -3.323242      3.077955
  H      -1.302581     -3.060317      4.502529
  H      -3.635477     -1.955375      4.180837
  H      -2.893239     -0.675700      3.198962
  H      -4.233483     -1.641504      2.529275
  H      -5.150257     -2.837853     -0.091290
  H      -6.870128     -2.614954     -0.462453
  H      -6.062564     -1.557197      0.712798
  H      -5.649891     -3.539422      2.217301
  H      -6.439387     -4.596605      1.068731
  H      -8.020060     -1.216025      1.911455
  H      -8.794245     -1.824145      3.385971
  H      -7.028383     -1.628290      3.318377
  H      -9.931244     -3.483441      1.723614
  H      -8.917754     -4.568492      0.741714
  H      -8.944276     -2.818698      0.407726
  H      -8.198132     -5.393920      2.779968
  H      -8.966413     -4.204109      3.797318
  H      -7.028640     -6.005935      6.228862
  H      -8.081036     -6.604757      4.918565
  H      -8.585249     -5.205879      5.888521
  H      -7.663190     -2.958314      5.493625
  H      -6.202966     -3.699690      6.197324
  H      -6.069180     -2.760682      4.716564
  H      -0.587823     -3.325671     10.686877
  H       0.389495     -2.333772      9.582313
  H      -1.247368     -1.822548     10.022275
  H      -1.309907     -2.772377      7.729829
  H      -2.252044     -3.748741      8.844929
  H       0.200822     -6.643626      8.911416
  H      -1.210454     -5.963220      9.755711
  H       0.406133     -5.289932     10.036722
  H       1.526858     -5.148606      7.281049
  H       1.528179     -3.791286      8.425432
  H       0.868088     -3.570114      6.784890
  H      -0.392542     -5.933619      6.341775
  H      -1.375002     -4.478507      6.195964
  H      -3.374603     -5.575132      8.744931
  H      -3.803700     -4.525554      7.365654
  H      -4.515662     -6.147092      7.504669
  H      -3.015341     -8.266622      7.218641
  H      -1.240291     -8.017554      7.234539
  H      -2.224046     -7.497634      8.606370
  N      -3.815852     -3.632403      5.386363
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.262459829286
  N      -2.899119     -4.083651      2.717933
  C      -2.873277     -4.890802      1.489107
  C      -2.656463     -6.366602      1.776060
  N      -3.601333     -6.838398      2.785145
  C      -4.972707     -7.017757      2.303079
  C      -5.958755     -6.704866      3.417651
  N      -5.740907     -5.369476      3.997469
  Mo     -3.812970     -4.910705      4.316869
  N      -2.849262     -6.309110      5.423871
  C      -2.167318     -7.372490      4.674785
  C      -3.089302     -7.936589      3.606074
  H      -1.871964     -8.205477      5.325585
  H      -1.230229     -7.003963      4.211278
  H      -3.943254     -8.422516      4.099700
  H      -2.570731     -8.698834      2.990461
  H      -6.969511     -6.787711      2.990195
  H      -5.894407     -7.487125      4.197862
  H      -5.130851     -6.313551      1.474858
  H      -5.141597     -8.041337      1.914190
  H      -2.059126     -4.586275      0.819880
  H      -3.809535     -4.755532      0.910592
  H      -1.642388     -6.496565      2.182637
  H      -2.726319     -6.956800      0.839784
  C      -0.053498      1.179841      0.934024
  C      -0.563251     -0.148118      1.491534
  C      -1.612258     -0.883209      0.627611
  C      -2.878752     -0.029404      0.451892
  C      -1.032792     -1.123032     -0.783424
  C      -1.942443     -2.321556      1.150901
  C      -2.316087     -2.670862      2.623328
  C      -1.056563     -2.676944      3.511018
  C      -3.332558     -1.658207      3.162404
  C      -6.205327     -2.635711      0.311297
  C      -6.496760     -3.597712      1.462018
  C      -7.832935     -3.393520      2.206953
  C      -7.939580     -1.954508      2.741724
  C      -9.007122     -3.611645      1.232669
  C      -8.022292     -4.461617      3.321139
  C      -7.006951     -4.734441      4.478667
  C      -7.709434     -5.708559      5.453437
  C      -6.729983     -3.456309      5.264667
  C      -0.652205     -2.702539      9.803971
  C      -1.242419     -3.460302      8.612544
  C      -0.452685     -4.701757      8.124079
  C      -0.264738     -5.713943      9.261577
  C       0.941700     -4.251974      7.646872
  C      -1.140826     -5.305611      6.865023
  C      -2.434831     -6.174873      6.869007
  C      -3.600869     -5.562439      7.657350
  C      -2.186576     -7.567665      7.488457
  H      -0.871018      1.897392      0.779392
  H       0.656623      1.637154      1.637503
  H       0.470040      1.056084     -0.024246
  H       0.293480     -0.824264      1.646119
  H      -0.990258      0.039916      2.488246
  H      -3.647344     -0.598583     -0.092403
  H      -3.312514      0.292583      1.405744
  H      -2.660118      0.871042     -0.138282
  H      -0.071099     -1.656439     -0.732056
  H      -0.873808     -0.178241     -1.320322
  H      -1.725736     -1.732035     -1.383736
  H      -2.767249     -2.654904      0.502312
  H      -1.066420     -2.936992      0.884824
  H      -0.633435     -1.672639      3.637385
  H      -0.281345     -3.325549      3.076453
  H      -1.310294     -3.073445      4.502900
  H      -3.642041     -1.938106      4.175430
  H      -2.878962     -0.659484      3.204612
  H      -4.222966     -1.608340      2.518884
  H      -5.233129     -2.876911     -0.142464
  H      -6.963427     -2.685943     -0.484601
  H      -6.148563     -1.592042      0.655377
  H      -5.678535     -3.542351      2.194871
  H      -6.479147     -4.633163      1.076781
  H      -8.071793     -1.248413      1.909609
  H      -8.810789     -1.849672      3.404961
  H      -7.048541     -1.644276      3.300930
  H      -9.969264     -3.519555      1.759828
  H      -8.965299     -4.612305      0.775844
  H      -9.001333     -2.866728      0.424477
  H      -8.208941     -5.418695      2.806505
  H      -8.976781     -4.226269      3.822863
  H      -7.010590     -6.006199      6.248911
  H      -8.069142     -6.615234      4.947609
  H      -8.576373     -5.218189      5.919193
  H      -7.683853     -2.962434      5.495727
  H      -6.216656     -3.684396      6.207289
  H      -6.090793     -2.758416      4.717069
  H      -0.592170     -3.334376     10.701940
  H       0.357131     -2.317008      9.598341
  H      -1.285189     -1.838899     10.056170
  H      -1.341957     -2.773240      7.755599
  H      -2.265594     -3.766119      8.868873
  H       0.203148     -6.639441      8.894346
  H      -1.217689     -5.979395      9.739126
  H       0.390920     -5.301666     10.041964
  H       1.524540     -5.112189      7.283277
  H       1.514750     -3.781043      8.458169
  H       0.857690     -3.526920      6.823052
  H      -0.380514     -5.913179      6.342897
  H      -1.365606     -4.458298      6.200644
  H      -3.379183     -5.576714      8.733794
  H      -3.810753     -4.534656      7.348248
  H      -4.506633     -6.166472      7.486954
  H      -2.999964     -8.257304      7.209578
  H      -1.225511     -8.007387      7.186407
  H      -2.181434     -7.491560      8.582302
  N      -3.819101     -3.617117      5.377942
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.262527585198
  N      -2.863742     -4.103528      2.738379
  C      -2.826889     -4.912406      1.508803
  C      -2.640191     -6.390974      1.800255
  N      -3.601659     -6.849611      2.798669
  C      -4.971082     -7.004769      2.303093
  C      -5.962080     -6.684435      3.411049
  N      -5.726854     -5.357502      4.004011
  Mo     -3.789329     -4.933587      4.333213
  N      -2.849492     -6.354463      5.440035
  C      -2.186475     -7.428420      4.690575
  C      -3.114178     -7.963819      3.612802
  H      -1.918005     -8.271795      5.338376
  H      -1.237111     -7.081742      4.235724
  H      -3.979824     -8.434718      4.099300
  H      -2.611463     -8.730900      2.992098
  H      -6.969692     -6.749338      2.972930
  H      -5.916302     -7.473845      4.185599
  H      -5.112349     -6.292809      1.478696
  H      -5.148914     -8.023801      1.905489
  H      -1.991122     -4.628707      0.859114
  H      -3.745579     -4.759794      0.907342
  H      -1.633753     -6.538419      2.217873
  H      -2.707411     -6.979280      0.862437
  C      -0.135622      1.204965      0.893683
  C      -0.612475     -0.133684      1.462623
  C      -1.658517     -0.894192      0.615769
  C      -2.945982     -0.064623      0.447469
  C      -1.090108     -1.131504     -0.800482
  C      -1.949933     -2.334670      1.153426
  C      -2.301862     -2.681572      2.633548
  C      -1.038326     -2.666638      3.510718
  C      -3.321979     -1.675882      3.174743
  C      -6.157654     -2.650240      0.276949
  C      -6.456066     -3.591454      1.447449
  C      -7.778608     -3.345480      2.204707
  C      -7.837275     -1.902313      2.736334
  C      -8.968090     -3.530872      1.240181
  C      -7.991419     -4.405854      3.321850
  C      -6.986181     -4.705468      4.480600
  C      -7.713608     -5.674666      5.444421
  C      -6.691658     -3.440120      5.281808
  C      -0.731064     -2.718760      9.821333
  C      -1.305100     -3.488119      8.631022
  C      -0.474516     -4.694821      8.124671
  C      -0.235143     -5.708277      9.252317
  C       0.894856     -4.188140      7.632735
  C      -1.155357     -5.311817      6.869986
  C      -2.423038     -6.217985      6.881557
  C      -3.601163     -5.652237      7.689574
  C      -2.126676     -7.605592      7.491343
  H      -0.968885      1.907827      0.749651
  H       0.576038      1.679161      1.585674
  H       0.375675      1.087228     -0.072566
  H       0.260387     -0.792170      1.606397
  H      -1.028436      0.049815      2.465123
  H      -3.713152     -0.651934     -0.082756
  H      -3.372743      0.260085      1.403202
  H      -2.750349      0.834946     -0.156022
  H      -0.116326     -1.643602     -0.757593
  H      -0.956557     -0.185849     -1.345071
  H      -1.777530     -1.758894     -1.390166
  H      -2.775752     -2.695162      0.519552
  H      -1.063079     -2.930814      0.880314
  H      -0.614209     -1.658844      3.608461
  H      -0.268177     -3.325438      3.081336
  H      -1.283675     -3.041282      4.512134
  H      -3.620320     -1.946716      4.192765
  H      -2.881527     -0.673684      3.205547
  H      -4.215388     -1.642967      2.538643
  H      -5.198603     -2.920975     -0.190090
  H      -6.928448     -2.693710     -0.507112
  H      -6.068834     -1.602740      0.606490
  H      -5.627181     -3.544079      2.168923
  H      -6.470758     -4.632944      1.073324
  H      -7.956171     -1.194239      1.903560
  H      -8.698893     -1.769283      3.407767
  H      -6.931682     -1.617481      3.285581
  H      -9.923852     -3.407400      1.772985
  H      -8.960005     -4.534720      0.787037
  H      -8.943884     -2.789460      0.428672
  H      -8.203158     -5.358986      2.808969
  H      -8.939551     -4.144644      3.823408
  H      -7.025452     -5.988753      6.242761
  H      -8.084784     -6.572555      4.931087
  H      -8.575933     -5.173926      5.906963
  H      -7.638205     -2.930629      5.512084
  H      -6.187938     -3.688719      6.224634
  H      -6.037546     -2.747292      4.744262
  H      -0.640765     -3.353861     10.715171
  H       0.261681     -2.297371      9.609110
  H      -1.392072     -1.880227     10.082842
  H      -1.442830     -2.798458      7.780832
  H      -2.312047     -3.834981      8.897542
  H       0.260854     -6.613236      8.871977
  H      -1.172275     -6.011536      9.740207
  H       0.415323     -5.278620     10.027768
  H       1.505113     -5.022419      7.254700
  H       1.461305     -3.703163      8.439457
  H       0.770661     -3.460301      6.815452
  H      -0.383876     -5.895708      6.337573
  H      -1.408594     -4.465978      6.212060
  H      -3.365791     -5.664373      8.764005
  H      -3.848446     -4.630002      7.386115
  H      -4.488821     -6.285501      7.526735
  H      -2.919683     -8.317818      7.218543
  H      -1.155956     -8.013667      7.179761
  H      -2.113915     -7.533784      8.584080
  N      -3.782816     -3.641269      5.398912
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.262656643977
  N      -2.876469     -4.100637      2.722336
  C      -2.844101     -4.908702      1.493537
  C      -2.646276     -6.386016      1.785232
  N      -3.601743     -6.847494      2.788406
  C      -4.971737     -7.012737      2.298646
  C      -5.960856     -6.694666      3.409963
  N      -5.728570     -5.366035      4.000252
  Mo     -3.794913     -4.926615      4.324209
  N      -2.846539     -6.337613      5.430717
  C      -2.179359     -7.409964      4.681058
  C      -3.105708     -7.955108      3.607117
  H      -1.901852     -8.249967      5.330477
  H      -1.234214     -7.056544      4.221950
  H      -3.967738     -8.430512      4.096499
  H      -2.597386     -8.722062      2.989477
  H      -6.970816     -6.763774      2.977275
  H      -5.907931     -7.482565      4.186568
  H      -5.121400     -6.303243      1.473021
  H      -5.144975     -8.034074      1.904169
  H      -2.015875     -4.618256      0.836005
  H      -3.768666     -4.763415      0.899402
  H      -1.637050     -6.527493      2.199058
  H      -2.714422     -6.975942      0.848547
  C      -0.104911      1.194105      0.911682
  C      -0.594588     -0.143944      1.471728
  C      -1.641268     -0.892142      0.616326
  C      -2.920607     -0.050438      0.447184
  C      -1.068134     -1.126733     -0.797721
  C      -1.947437     -2.332808      1.146124
  C      -2.307984     -2.681099      2.622689
  C      -1.047309     -2.672353      3.505088
  C      -3.329312     -1.672914      3.158187
  C      -6.163883     -2.638519      0.305052
  C      -6.463388     -3.589530      1.464365
  C      -7.791957     -3.357142      2.215525
  C      -7.865212     -1.916315      2.751518
  C      -8.976390     -3.549497      1.246193
  C      -7.998478     -4.423102      3.328770
  C      -6.988923     -4.721094      4.484257
  C      -7.706954     -5.697200      5.447578
  C      -6.697367     -3.456758      5.287652
  C      -0.713181     -2.694668      9.801614
  C      -1.295028     -3.475667      8.621543
  C      -0.473096     -4.693848      8.128016
  C      -0.248879     -5.700069      9.265545
  C       0.904037     -4.202353      7.640396
  C      -1.151653     -5.313818      6.872084
  C      -2.429788     -6.206160      6.875590
  C      -3.608741     -5.626744      7.672175
  C      -2.154466     -7.597924      7.484693
  H      -0.932888      1.903198      0.765719
  H       0.605869      1.660092      1.609487
  H       0.411119      1.076786     -0.051790
  H       0.272664     -0.809659      1.618594
  H      -1.015462      0.038066      2.472272
  H      -3.691014     -0.629706     -0.084526
  H      -3.345817      0.275920      1.403073
  H      -2.715780      0.847803     -0.153650
  H      -0.100155     -1.649461     -0.753255
  H      -0.922904     -0.179589     -1.335716
  H      -1.758655     -1.743193     -1.393744
  H      -2.773217     -2.682969      0.507210
  H      -1.064896     -2.936318      0.875235
  H      -0.623618     -1.665476      3.612915
  H      -0.275342     -3.327979      3.074325
  H      -1.295715     -3.054414      4.503345
  H      -3.632088     -1.943943      4.174758
  H      -2.888110     -0.669007      3.189528
  H      -4.221695     -1.641197      2.518751
  H      -5.199315     -2.898453     -0.157208
  H      -6.929032     -2.681045     -0.483792
  H      -6.087190     -1.594926      0.643176
  H      -5.639241     -3.542472      2.190088
  H      -6.468110     -4.626197      1.083211
  H      -7.989328     -1.206089      1.920629
  H      -8.729336     -1.793382      3.422363
  H      -6.962852     -1.626006      3.303387
  H      -9.934810     -3.438072      1.777025
  H      -8.956240     -4.551408      0.789267
  H      -8.957904     -2.804575      0.437877
  H      -8.206055     -5.375451      2.812889
  H      -8.947126     -4.168203      3.832695
  H      -7.012054     -6.012543      6.239358
  H      -8.079026     -6.593720      4.932494
  H      -8.567528     -5.202266      5.919294
  H      -7.645755     -2.954783      5.524179
  H      -6.186948     -3.703976      6.226641
  H      -6.051300     -2.758102      4.747853
  H      -0.620704     -3.320524     10.702234
  H       0.280197     -2.278185      9.580120
  H      -1.371197     -1.851735     10.057747
  H      -1.430184     -2.795522      7.762666
  H      -2.304062     -3.813193      8.894488
  H       0.240542     -6.612627      8.894590
  H      -1.191740     -5.990700      9.750985
  H       0.401540     -5.269651     10.041600
  H       1.508020     -5.044891      7.270590
  H       1.470632     -3.717028      8.448069
  H       0.792171     -3.478330      6.817440
  H      -0.382636     -5.909928      6.349505
  H      -1.388636     -4.469570      6.206988
  H      -3.388472     -5.643206      8.747664
  H      -3.839961     -4.602167      7.368795
  H      -4.499861     -6.248077      7.497073
  H      -2.959096     -8.298367      7.213997
  H      -1.190949     -8.022302      7.170518
  H      -2.138567     -7.525353      8.577425
  N      -3.790584     -3.635536      5.390742
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.262687095449
  N      -2.871843     -4.103295      2.716587
  C      -2.832539     -4.912427      1.489652
  C      -2.636563     -6.389950      1.784428
  N      -3.597060     -6.848925      2.783818
  C      -4.966022     -7.007398      2.288869
  C      -5.957499     -6.688465      3.398240
  N      -5.720807     -5.363645      3.996021
  Mo     -3.786146     -4.929851      4.320547
  N      -2.844210     -6.343888      5.427804
  C      -2.183587     -7.422497      4.681050
  C      -3.109300     -7.959998      3.602571
  H      -1.918676     -8.265763      5.331113
  H      -1.232067     -7.078875      4.227646
  H      -3.975378     -8.432105      4.088244
  H      -2.602891     -8.728504      2.984842
  H      -6.966245     -6.750503      2.962448
  H      -5.911491     -7.479976      4.171355
  H      -5.110625     -6.294442      1.465709
  H      -5.141837     -8.026646      1.890483
  H      -2.000025     -4.621860      0.836734
  H      -3.753210     -4.768061      0.889511
  H      -1.629308     -6.531614      2.203232
  H      -2.700531     -6.981271      0.848122
  C      -0.112330      1.199433      0.918738
  C      -0.601033     -0.140433      1.474269
  C      -1.642055     -0.890887      0.614648
  C      -2.922951     -0.053113      0.441896
  C      -1.064376     -1.122070     -0.797465
  C      -1.944836     -2.332893      1.142799
  C      -2.306580     -2.682348      2.618550
  C      -1.047538     -2.667538      3.504295
  C      -3.334129     -1.678955      3.152977
  C      -6.175586     -2.660823      0.289091
  C      -6.474451     -3.606538      1.452754
  C      -7.789561     -3.355166      2.221946
  C      -7.833655     -1.913392      2.759353
  C      -8.990499     -3.531518      1.271160
  C      -7.994455     -4.417690      3.338385
  C      -6.978369     -4.718476      4.486431
  C      -7.691495     -5.695705      5.451849
  C      -6.682435     -3.454542      5.289197
  C      -0.725270     -2.692418      9.801830
  C      -1.307733     -3.477916      8.625509
  C      -0.481169     -4.692017      8.128653
  C      -0.256394     -5.700852      9.262156
  C       0.894819     -4.196804      7.644780
  C      -1.155021     -5.312457      6.871344
  C      -2.430596     -6.207362      6.873675
  C      -3.613906     -5.627455      7.662352
  C      -2.151611     -7.593707      7.493607
  H      -0.940318      1.907696      0.772468
  H       0.595829      1.665038      1.618988
  H       0.405784      1.084770     -0.043050
  H       0.266765     -0.804669      1.622803
  H      -1.025485      0.039152      2.473144
  H      -3.690795     -0.635582     -0.088512
  H      -3.350553      0.275721      1.395961
  H      -2.718739      0.843698     -0.160323
  H      -0.095583     -1.643015     -0.750287
  H      -0.919110     -0.173904     -1.333146
  H      -1.751298     -1.738917     -1.396646
  H      -2.767923     -2.686122      0.502723
  H      -1.059364     -2.933207      0.874559
  H      -0.627500     -1.659390      3.610633
  H      -0.272078     -3.322270      3.077895
  H      -1.298325     -3.046836      4.503621
  H      -3.635419     -1.951327      4.171410
  H      -2.897296     -0.671442      3.183806
  H      -4.228996     -1.651542      2.513041
  H      -5.220523     -2.934233     -0.184949
  H      -6.950374     -2.694035     -0.489991
  H      -6.080588     -1.618036      0.624856
  H      -5.641398     -3.569925      2.167321
  H      -6.498764     -4.642591      1.073216
  H      -7.961006     -1.200804      1.931692
  H      -8.684511     -1.778475      3.444407
  H      -6.918075     -1.636567      3.295920
  H      -9.938952     -3.405718      1.815824
  H      -8.992071     -4.534398      0.815526
  H      -8.972426     -2.787867      0.462180
  H      -8.213611     -5.369977      2.826806
  H      -8.936659     -4.154636      3.849737
  H      -6.992559     -6.013737      6.238845
  H      -8.068061     -6.590830      4.937263
  H      -8.548252     -5.199928      5.929734
  H      -7.629208     -2.952384      5.531168
  H      -6.166495     -3.702312      6.225147
  H      -6.040380     -2.755531      4.746196
  H      -0.622127     -3.317556     10.700994
  H       0.263081     -2.267992      9.574562
  H      -1.388666     -1.854530     10.062193
  H      -1.452260     -2.799378      7.767978
  H      -2.312857     -3.821819      8.904139
  H       0.234702     -6.611540      8.888472
  H      -1.198850     -5.993883      9.745078
  H       0.391588     -5.272032     10.040094
  H       1.500117     -5.037034      7.271151
  H       1.459421     -3.714407      8.454410
  H       0.782810     -3.469632      6.825926
  H      -0.383921     -5.908721      6.351584
  H      -1.390341     -4.469072      6.205720
  H      -3.398046     -5.635572      8.738724
  H      -3.848716     -4.604981      7.352174
  H      -4.500615     -6.254991      7.487518
  H      -2.956517     -8.298640      7.234291
  H      -1.189164     -8.020421      7.179534
  H      -2.130509     -7.509595      8.585744
  N      -3.777637     -3.642246      5.390894
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.262730155995
  N      -2.868157     -4.106365      2.714914
  C      -2.828916     -4.913522      1.487422
  C      -2.637464     -6.391803      1.781559
  N      -3.599860     -6.848265      2.780079
  C      -4.969260     -7.001878      2.285263
  C      -5.959041     -6.683623      3.396375
  N      -5.717124     -5.361634      3.997913
  Mo     -3.781395     -4.932003      4.321164
  N      -2.843089     -6.349426      5.425677
  C      -2.188427     -7.430311      4.677444
  C      -3.116546     -7.961926      3.598112
  H      -1.928255     -8.276054      5.326366
  H      -1.235106     -7.090650      4.224893
  H      -3.984711     -8.431133      4.082904
  H      -2.612957     -8.731984      2.979925
  H      -6.968350     -6.740551      2.961621
  H      -5.914523     -7.477367      4.167124
  H      -5.113026     -6.285827      1.464517
  H      -5.147636     -8.019441      1.883902
  H      -1.993745     -4.624812      0.836512
  H      -3.747564     -4.766247      0.884553
  H      -1.630925     -6.536789      2.201335
  H      -2.702360     -6.982576      0.844920
  C      -0.110458      1.195444      0.913624
  C      -0.598555     -0.143704      1.470974
  C      -1.640783     -0.894936      0.613346
  C      -2.922046     -0.057430      0.442598
  C      -1.066232     -1.126829     -0.800272
  C      -1.942648     -2.336286      1.142963
  C      -2.305112     -2.684975      2.618439
  C      -1.047664     -2.668107      3.505856
  C      -3.335330     -1.683081      3.149868
  C      -6.170329     -2.663885      0.291977
  C      -6.468216     -3.604613      1.459296
  C      -7.782660     -3.348799      2.227422
  C      -7.822498     -1.907056      2.763950
  C      -8.984033     -3.522370      1.276663
  C      -7.989652     -4.409821      3.344932
  C      -6.972644     -4.714873      4.491690
  C      -7.685915     -5.692923      5.455800
  C      -6.673886     -3.452833      5.296264
  C      -0.747889     -2.686495      9.801295
  C      -1.330860     -3.483953      8.632829
  C      -0.490215     -4.685444      8.128916
  C      -0.247665     -5.694212      9.259533
  C       0.877874     -4.171050      7.640780
  C      -1.160706     -5.310497      6.871474
  C      -2.429223     -6.215914      6.871947
  C      -3.618883     -5.651455      7.663311
  C      -2.135830     -7.601815      7.484901
  H      -0.938708      1.903576      0.769166
  H       0.599666      1.660912      1.612176
  H       0.405021      1.079936     -0.049741
  H       0.269620     -0.807358      1.619300
  H      -1.021711      0.036849      2.470550
  H      -3.693056     -0.642501     -0.080361
  H      -3.344105      0.276736      1.397509
  H      -2.719962      0.835646     -0.165650
  H      -0.098266     -1.649679     -0.755366
  H      -0.920268     -0.178902     -1.336084
  H      -1.755817     -1.742100     -1.398325
  H      -2.765328     -2.690823      0.503299
  H      -1.057074     -2.936362      0.875336
  H      -0.626826     -1.660325      3.609838
  H      -0.272691     -3.325003      3.082358
  H      -1.299775     -3.043845      4.505759
  H      -3.638679     -1.954747      4.166538
  H      -2.901273     -0.675076      3.181467
  H      -4.227874     -1.658523      2.508340
  H      -5.213955     -2.937200     -0.178671
  H      -6.944084     -2.702586     -0.488903
  H      -6.079573     -1.619324      0.623148
  H      -5.635015     -3.564776      2.174547
  H      -6.492529     -4.642442      1.084112
  H      -7.950913     -1.194663      1.936163
  H      -8.670551     -1.769655      3.451478
  H      -6.904530     -1.632785      3.298044
  H      -9.931687     -3.394444      1.821752
  H      -8.987424     -4.525050      0.821534
  H      -8.965183     -2.779103      0.467487
  H      -8.214432     -5.360856      2.834150
  H      -8.929552     -4.141901      3.858139
  H      -6.985360     -6.015143      6.240080
  H      -8.066149     -6.585426      4.939383
  H      -8.540279     -5.196569      5.937931
  H      -7.620011     -2.949704      5.539260
  H      -6.157505     -3.702343      6.231610
  H      -6.031622     -2.754223      4.752973
  H      -0.620651     -3.308813     10.699633
  H       0.229068     -2.243208      9.560502
  H      -1.424343     -1.861744     10.069979
  H      -1.496944     -2.809538      7.775584
  H      -2.326900     -3.844165      8.923890
  H       0.252633     -6.597872      8.881139
  H      -1.184906     -5.999607      9.745921
  H       0.398538     -5.259606     10.036219
  H       1.491279     -5.002116      7.259979
  H       1.440982     -3.686072      8.450518
  H       0.753599     -3.441202      6.825637
  H      -0.385272     -5.900141      6.350076
  H      -1.402768     -4.467793      6.207175
  H      -3.403340     -5.659511      8.740555
  H      -3.864694     -4.630731      7.354793
  H      -4.499217     -6.289093      7.486529
  H      -2.939034     -8.311086      7.232703
  H      -1.174205     -8.022047      7.159780
  H      -2.103868     -7.520013      8.576789
  N      -3.765895     -3.645537      5.392370
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.262759648732
  N      -2.857030     -4.107750      2.712638
  C      -2.815143     -4.914675      1.485484
  C      -2.631670     -6.393925      1.780309
  N      -3.597353     -6.846509      2.776951
  C      -4.967046     -6.992209      2.280427
  C      -5.955946     -6.672887      3.391820
  N      -5.708137     -5.354606      3.998979
  Mo     -3.769216     -4.932520      4.321025
  N      -2.836379     -6.356206      5.422375
  C      -2.189858     -7.441485      4.674337
  C      -3.120890     -7.964428      3.593148
  H      -1.938869     -8.290165      5.323105
  H      -1.232639     -7.110043      4.224099
  H      -3.992036     -8.428901      4.076923
  H      -2.622656     -8.736215      2.973151
  H      -6.964979     -6.723431      2.956087
  H      -5.915789     -7.469671      4.159386
  H      -5.107555     -6.272957      1.461950
  H      -5.149124     -8.007933      1.876151
  H      -1.974578     -4.631090      0.839507
  H      -3.729133     -4.763688      0.876489
  H      -1.626396     -6.543874      2.201188
  H      -2.697644     -6.984063      0.843207
  C      -0.125365      1.205873      0.905541
  C      -0.607394     -0.135778      1.463869
  C      -1.646992     -0.892376      0.607918
  C      -2.932471     -0.060169      0.437028
  C      -1.073168     -1.122826     -0.805936
  C      -1.940639     -2.334251      1.139549
  C      -2.299190     -2.684078      2.616252
  C      -1.042024     -2.662633      3.503205
  C      -3.332177     -1.685242      3.148230
  C      -6.175036     -2.693086      0.273058
  C      -6.470586     -3.619483      1.453591
  C      -7.773991     -3.342285      2.233451
  C      -7.789313     -1.896824      2.762773
  C      -8.986909     -3.505540      1.296236
  C      -7.983312     -4.395125      3.358988
  C      -6.960480     -4.706262      4.498866
  C      -7.672019     -5.684924      5.464066
  C      -6.654891     -3.447283      5.305783
  C      -0.772891     -2.680341      9.797034
  C      -1.352509     -3.493437      8.637936
  C      -0.500994     -4.688419      8.138071
  C      -0.255937     -5.693667      9.271331
  C       0.865077     -4.164576      7.655206
  C      -1.161198     -5.318995      6.877881
  C      -2.426963     -6.228004      6.870173
  C      -3.622513     -5.674167      7.661084
  C      -2.130139     -7.615740      7.476126
  H      -0.956495      1.911635      0.762625
  H       0.584385      1.673770      1.603024
  H       0.388984      1.092291     -0.058885
  H       0.264117     -0.795813      1.610922
  H      -1.030316      0.043177      2.463823
  H      -3.704476     -0.651065     -0.078345
  H      -3.351762      0.280290      1.390895
  H      -2.734405      0.829851     -0.177845
  H      -0.104240     -1.643939     -0.761750
  H      -0.928608     -0.174166     -1.341070
  H      -1.761960     -1.739033     -1.404156
  H      -2.763744     -2.694117      0.503554
  H      -1.052673     -2.930418      0.870219
  H      -0.620422     -1.654708      3.600311
  H      -0.268153     -3.323253      3.083023
  H      -1.294833     -3.031607      4.505260
  H      -3.635279     -1.955299      4.165054
  H      -2.902168     -0.676798      3.180302
  H      -4.223658     -1.663353      2.506566
  H      -5.225488     -2.979466     -0.204102
  H      -6.955972     -2.733801     -0.500159
  H      -6.072142     -1.645470      0.592402
  H      -5.630094     -3.579594      2.159807
  H      -6.509734     -4.661185      1.089686
  H      -7.918284     -1.186282      1.933333
  H      -8.627270     -1.744821      3.459930
  H      -6.861400     -1.632106      3.284105
  H      -9.927552     -3.362399      1.850246
  H      -9.007926     -4.511114      0.847181
  H      -8.965756     -2.766927      0.482510
  H      -8.224261     -5.346087      2.855477
  H      -8.915615     -4.113279      3.878837
  H      -6.968303     -6.011626      6.243599
  H      -8.058096     -6.574833      4.947578
  H      -8.522044     -5.186931      5.952000
  H      -7.598882     -2.942464      5.554602
  H      -6.134350     -3.701169      6.237591
  H      -6.014327     -2.747836      4.760738
  H      -0.626697     -3.296016     10.696870
  H       0.193683     -2.221347      9.544950
  H      -1.461005     -1.866268     10.067561
  H      -1.532945     -2.826617      7.778069
  H      -2.341653     -3.864717      8.938205
  H       0.250473     -6.595284      8.896012
  H      -1.192794     -6.003397      9.755078
  H       0.384841     -5.253423     10.049435
  H       1.484608     -4.992282      7.277545
  H       1.421835     -3.675182      8.466625
  H       0.740010     -3.436181      6.838680
  H      -0.381068     -5.907312      6.362535
  H      -1.399362     -4.477064      6.211099
  H      -3.413008     -5.689445      8.738392
  H      -3.870947     -4.652926      7.360949
  H      -4.498961     -6.312633      7.475096
  H      -2.933547     -8.324054      7.225458
  H      -1.169802     -8.035604      7.146897
  H      -2.093714     -7.537089      8.567276
  N      -3.746551     -3.646121      5.393310
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.262792076540
  N      -2.850039     -4.109452      2.714078
  C      -2.798971     -4.917479      1.488630
  C      -2.623128     -6.397069      1.785738
  N      -3.595942     -6.845602      2.777068
  C      -4.964204     -6.982173      2.274226
  C      -5.956090     -6.662620      3.382875
  N      -5.702914     -5.349782      3.998671
  Mo     -3.762186     -4.934240      4.322771
  N      -2.836212     -6.362328      5.423428
  C      -2.197519     -7.453240      4.677211
  C      -3.129706     -7.967991      3.593037
  H      -1.956697     -8.304417      5.326507
  H      -1.235699     -7.130731      4.230254
  H      -4.005255     -8.426816      4.074191
  H      -2.635483     -8.742499      2.973110
  H      -6.963672     -6.703676      2.942125
  H      -5.924867     -7.464169      4.146201
  H      -5.097453     -6.258534      1.458223
  H      -5.149840     -7.995276      1.865149
  H      -1.950530     -4.637819      0.851047
  H      -3.705954     -4.764198      0.869701
  H      -1.620691     -6.550652      2.212033
  H      -2.686165     -6.987178      0.848485
  C      -0.148441      1.217241      0.897315
  C      -0.621286     -0.126278      1.459036
  C      -1.655468     -0.892412      0.604842
  C      -2.946668     -0.069523      0.431455
  C      -1.079974     -1.122471     -0.808308
  C      -1.939308     -2.334820      1.139947
  C      -2.299134     -2.683025      2.616587
  C      -1.044438     -2.653246      3.506523
  C      -3.338310     -1.687937      3.142771
  C      -6.169909     -2.713562      0.260994
  C      -6.468377     -3.630990      1.447431
  C      -7.763372     -3.335415      2.233962
  C      -7.758012     -1.887726      2.757635
  C      -8.983363     -3.487503      1.304487
  C      -7.977941     -4.381981      3.364867
  C      -6.953035     -4.700057      4.501768
  C      -7.665705     -5.680577      5.464284
  C      -6.643411     -3.444895      5.312982
  C      -0.781317     -2.685836      9.800611
  C      -1.362216     -3.505025      8.646603
  C      -0.503826     -4.692579      8.141240
  C      -0.252396     -5.699949      9.271420
  C       0.859371     -4.160744      7.658512
  C      -1.162099     -5.323019      6.879859
  C      -2.426977     -6.233400      6.871804
  C      -3.623615     -5.681414      7.662962
  C      -2.127160     -7.619198      7.480034
  H      -0.984248      1.917060      0.752298
  H       0.558131      1.691521      1.593903
  H       0.367010      1.104992     -0.066627
  H       0.254798     -0.779920      1.607667
  H      -1.045658      0.052146      2.458390
  H      -3.716520     -0.668827     -0.077489
  H      -3.366051      0.275491      1.383695
  H      -2.754898      0.817660     -0.189607
  H      -0.108559     -1.638813     -0.762570
  H      -0.939405     -0.173916     -1.344912
  H      -1.765499     -1.743097     -1.405854
  H      -2.758409     -2.703014      0.503675
  H      -1.046468     -2.925268      0.874550
  H      -0.624473     -1.643910      3.596707
  H      -0.268852     -3.316188      3.093531
  H      -1.300134     -3.014649      4.510720
  H      -3.640124     -1.953636      4.161040
  H      -2.914347     -0.676468      3.169800
  H      -4.229653     -1.674678      2.500460
  H      -5.225009     -3.010697     -0.218432
  H      -6.954446     -2.751451     -0.508734
  H      -6.056326     -1.665458      0.574414
  H      -5.623446     -3.596467      2.148816
  H      -6.521310     -4.674071      1.089706
  H      -7.884948     -1.178746      1.926374
  H      -8.588568     -1.722936      3.460652
  H      -6.822989     -1.631938      3.270587
  H      -9.919005     -3.331588      1.863605
  H      -9.018886     -4.494230      0.859038
  H      -8.958142     -2.751824      0.488035
  H      -8.232178     -5.331920      2.866054
  H      -8.904585     -4.088459      3.888383
  H      -6.961575     -6.011887      6.241664
  H      -8.054564     -6.567535      4.944826
  H      -8.513947     -5.182278      5.955215
  H      -7.585995     -2.938079      5.563649
  H      -6.123396     -3.703642      6.243737
  H      -6.000917     -2.745337      4.769946
  H      -0.615616     -3.300883     10.697331
  H       0.175252     -2.212266      9.538176
  H      -1.478073     -1.882272     10.080349
  H      -1.556439     -2.839891      7.788679
  H      -2.344998     -3.886294      8.955269
  H       0.257419     -6.598273      8.892911
  H      -1.187428     -6.014943      9.755575
  H       0.387341     -5.258897     10.049908
  H       1.481881     -4.984692      7.277453
  H       1.414993     -3.671549      8.470848
  H       0.730730     -3.430414      6.844243
  H      -0.380903     -5.910249      6.364622
  H      -1.400483     -4.480743      6.213665
  H      -3.414548     -5.695288      8.741149
  H      -3.874131     -4.660607      7.363099
  H      -4.498916     -6.322657      7.476794
  H      -2.933108     -8.328512      7.238104
  H      -1.169271     -8.041493      7.146281
  H      -2.082850     -7.535775      8.571010
  N      -3.735551     -3.649743      5.396205
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.262852668970
  N      -2.834082     -4.110479      2.719861
  C      -2.755115     -4.921370      1.499094
  C      -2.597368     -6.401700      1.801198
  N      -3.589681     -6.841588      2.776659
  C      -4.953422     -6.952209      2.256037
  C      -5.954729     -6.632509      3.356167
  N      -5.689068     -5.335417      3.997757
  Mo     -3.743835     -4.938693      4.327082
  N      -2.835132     -6.379702      5.424522
  C      -2.216905     -7.485202      4.684142
  C      -3.150732     -7.976451      3.590098
  H      -2.005726     -8.343199      5.334571
  H      -1.241869     -7.187934      4.248493
  H      -4.037875     -8.421040      4.062875
  H      -2.666552     -8.756867      2.969569
  H      -6.956587     -6.647115      2.899765
  H      -5.949649     -7.447543      4.106190
  H      -5.065403     -6.216899      1.447333
  H      -5.149244     -7.957382      1.832893
  H      -1.886240     -4.649302      0.885270
  H      -3.642688     -4.763636      0.853769
  H      -1.603261     -6.563346      2.243403
  H      -2.650022     -6.991254      0.863043
  C      -0.203679      1.246064      0.880162
  C      -0.655285     -0.100616      1.449478
  C      -1.678027     -0.887656      0.600057
  C      -2.981555     -0.086075      0.421553
  C      -1.099379     -1.117509     -0.812237
  C      -1.939082     -2.330868      1.143080
  C      -2.303365     -2.676429      2.619618
  C      -1.055544     -2.623232      3.518127
  C      -3.362059     -1.695423      3.133263
  C      -6.164424     -2.797145      0.214188
  C      -6.474627     -3.685938      1.418989
  C      -7.733133     -3.322324      2.235540
  C      -7.645951     -1.871030      2.742777
  C      -8.981978     -3.426907      1.339443
  C      -7.965073     -4.347385      3.383210
  C      -6.933631     -4.683763      4.510322
  C      -7.648228     -5.669661      5.466259
  C      -6.615635     -3.436946      5.331447
  C      -0.798064     -2.692804      9.805933
  C      -1.385265     -3.527073      8.665925
  C      -0.514726     -4.701028      8.149766
  C      -0.251264     -5.712164      9.274225
  C       0.843350     -4.154857      7.668202
  C      -1.167362     -5.332161      6.885284
  C      -2.427730     -6.249294      6.874406
  C      -3.629479     -5.706612      7.664514
  C      -2.117513     -7.630860      7.485696
  H      -1.049549      1.932410      0.731592
  H       0.496146      1.734131      1.574292
  H       0.313494      1.137243     -0.083382
  H       0.230760     -0.739853      1.600041
  H      -1.081642      0.076461      2.448405
  H      -3.746563     -0.704027     -0.071866
  H      -3.401103      0.270272      1.369924
  H      -2.804428      0.793410     -0.214138
  H      -0.122314     -1.622989     -0.763086
  H      -0.967884     -0.169829     -1.352765
  H      -1.777673     -1.748182     -1.407797
  H      -2.746896     -2.718490      0.504293
  H      -1.034173     -2.906929      0.888130
  H      -0.641450     -1.609730      3.590300
  H      -0.273682     -3.290494      3.124870
  H      -1.319853     -2.964440      4.527629
  H      -3.660374     -1.954378      4.154872
  H      -2.955901     -0.675510      3.149950
  H      -4.253156     -1.704108      2.488870
  H      -5.242393     -3.138356     -0.280213
  H      -6.965712     -2.813241     -0.538399
  H      -6.000969     -1.750850      0.510626
  H      -5.611894     -3.681559      2.098928
  H      -6.585304     -4.729900      1.078529
  H      -7.764832     -1.164740      1.908019
  H      -8.446257     -1.660905      3.468327
  H      -6.684708     -1.652934      3.223944
  H      -9.895069     -3.222867      1.920235
  H      -9.075940     -4.434910      0.905564
  H      -8.942747     -2.700823      0.514866
  H      -8.260919     -5.293904      2.900819
  H      -8.872602     -4.016814      3.918010
  H      -6.943451     -6.011026      6.239098
  H      -8.041711     -6.550120      4.939050
  H      -8.493467     -5.171647      5.963355
  H      -7.555086     -2.925748      5.586155
  H      -6.097151     -3.706375      6.260204
  H      -5.968669     -2.737268      4.793893
  H      -0.585141     -3.304471     10.694540
  H       0.133680     -2.186650      9.516752
  H      -1.512233     -1.912828     10.108904
  H      -1.609266     -2.867143      7.811797
  H      -2.353632     -3.927325      8.995248
  H       0.264227     -6.604792      8.889953
  H      -1.182626     -6.036285      9.759991
  H       0.387344     -5.269553     10.052715
  H       1.471153     -4.971934      7.280480
  H       1.396519     -3.666838      8.482808
  H       0.708957     -3.420368      6.858813
  H      -0.381553     -5.914673      6.371117
  H      -1.408111     -4.489785      6.220109
  H      -3.423360     -5.723128      8.743921
  H      -3.886710     -4.685270      7.370037
  H      -4.500190     -6.353519      7.473296
  H      -2.924956     -8.343887      7.259089
  H      -1.162800     -8.053957      7.144356
  H      -2.059339     -7.539950      8.575587
  N      -3.706841     -3.659869      5.405293
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.262919898170
  N      -2.834818     -4.107729      2.718089
  C      -2.750331     -4.920850      1.499232
  C      -2.594027     -6.400800      1.803292
  N      -3.588742     -6.839237      2.777246
  C      -4.951908     -6.948401      2.254986
  C      -5.955320     -6.627949      3.353202
  N      -5.688847     -5.332824      3.997874
  Mo     -3.743636     -4.935026      4.325594
  N      -2.833990     -6.374267      5.423519
  C      -2.217274     -7.482057      4.685202
  C      -3.151814     -7.973895      3.591984
  H      -2.005948     -8.338960      5.337033
  H      -1.242206     -7.186120      4.248470
  H      -4.039653     -8.416444      4.065403
  H      -2.668299     -8.756013      2.973019
  H      -6.956056     -6.638592      2.893546
  H      -5.954827     -7.444694      4.101546
  H      -5.061293     -6.213496      1.445784
  H      -5.149085     -7.953451      1.831485
  H      -1.879317     -4.649231      0.888275
  H      -3.635684     -4.764296      0.850507
  H      -1.600981     -6.562675      2.247906
  H      -2.645329     -6.991161      0.865694
  C      -0.217788      1.258601      0.888686
  C      -0.664387     -0.090803      1.455270
  C      -1.677412     -0.883429      0.600028
  C      -2.983755     -0.088190      0.413783
  C      -1.088656     -1.111252     -0.808080
  C      -1.934715     -2.328127      1.142045
  C      -2.305810     -2.673559      2.616897
  C      -1.061708     -2.617788      3.520401
  C      -3.368716     -1.694842      3.124995
  C      -6.174048     -2.823764      0.198304
  C      -6.487852     -3.709451      1.403460
  C      -7.731626     -3.326326      2.234192
  C      -7.621026     -1.875167      2.736687
  C      -8.990992     -3.416804      1.351012
  C      -7.966205     -4.345105      3.386706
  C      -6.933161     -4.683314      4.512748
  C      -7.647033     -5.672347      5.466172
  C      -6.617095     -3.437861      5.337433
  C      -0.787091     -2.696484      9.805034
  C      -1.375164     -3.527761      8.663414
  C      -0.509656     -4.707348      8.152146
  C      -0.258122     -5.720011      9.278395
  C       0.854431     -4.170519      7.677159
  C      -1.161012     -5.335156      6.885521
  C      -2.427464     -6.244044      6.873717
  C      -3.624760     -5.689867      7.662109
  C      -2.128189     -7.627044      7.487476
  H      -1.067204      1.939022      0.732271
  H       0.472613      1.751895      1.587774
  H       0.308549      1.153017     -0.069906
  H       0.224367     -0.724951      1.612036
  H      -1.098563      0.083831      2.450991
  H      -3.742675     -0.710426     -0.083191
  H      -3.410514      0.266511      1.359299
  H      -2.808465      0.792096     -0.221238
  H      -0.109696     -1.612509     -0.752581
  H      -0.958520     -0.163094     -1.348450
  H      -1.760383     -1.745403     -1.406879
  H      -2.736698     -2.718873      0.497579
  H      -1.025804     -2.900712      0.893114
  H      -0.647528     -1.603919      3.591504
  H      -0.278298     -3.286084      3.132527
  H      -1.331142     -2.955706      4.529764
  H      -3.667962     -1.952563      4.146509
  H      -2.965853     -0.673416      3.138835
  H      -4.258224     -1.709062      2.478701
  H      -5.261932     -3.178431     -0.305109
  H      -6.982376     -2.825293     -0.546323
  H      -5.990589     -1.781375      0.495085
  H      -5.617460     -3.724044      2.072878
  H      -6.622127     -4.749676      1.061991
  H      -7.738024     -1.169906      1.900834
  H      -8.412570     -1.653250      3.468215
  H      -6.653189     -1.666973      3.209075
  H      -9.895742     -3.200652      1.940373
  H      -9.102159     -4.423921      0.919395
  H      -8.950922     -2.692674      0.524915
  H      -8.269829     -5.291170      2.908249
  H      -8.869547     -4.007471      3.923753
  H      -6.942620     -6.012974      6.239550
  H      -8.036982     -6.552781      4.936444
  H      -8.494594     -5.177606      5.962486
  H      -7.557419     -2.929297      5.592920
  H      -6.099538     -3.708704      6.266108
  H      -5.970255     -2.735678      4.803650
  H      -0.573763     -3.310135     10.692213
  H       0.144499     -2.190018      9.516111
  H      -1.500163     -1.916542     10.110092
  H      -1.590991     -2.866353      7.808093
  H      -2.347351     -3.921740      8.988789
  H       0.254437     -6.615736      8.897742
  H      -1.193907     -6.038636      9.759268
  H       0.379113     -5.280941     10.059791
  H       1.479013     -4.991892      7.293608
  H       1.406251     -3.685850      8.494513
  H       0.729225     -3.435489      6.866653
  H      -0.376847     -5.922701      6.374911
  H      -1.395739     -4.492510      6.218336
  H      -3.419231     -5.708862      8.742274
  H      -3.872320     -4.665600      7.367408
  H      -4.501882     -6.328892      7.470161
  H      -2.940621     -8.334434      7.259756
  H      -1.175985     -8.056998      7.147768
  H      -2.070985     -7.536164      8.577673
  N      -3.708379     -3.654130      5.402063
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263025634625
  N      -2.841849     -4.097975      2.720538
  C      -2.743323     -4.914567      1.504214
  C      -2.584180     -6.393069      1.811858
  N      -3.583273     -6.833876      2.780988
  C      -4.943137     -6.947062      2.253455
  C      -5.954819     -6.627181      3.344404
  N      -5.695927     -5.333003      3.993550
  Mo     -3.753330     -4.926369      4.324355
  N      -2.837752     -6.358948      5.426419
  C      -2.215447     -7.467051      4.693154
  C      -3.145620     -7.965290      3.599363
  H      -1.999190     -8.320402      5.347668
  H      -1.241513     -7.167448      4.256126
  H      -4.033638     -8.408395      4.071968
  H      -2.657785     -8.748249      2.984859
  H      -6.951092     -6.637146      2.875465
  H      -5.960842     -7.445202      4.091045
  H      -5.049174     -6.216996      1.440217
  H      -5.137402     -7.953548      1.832039
  H      -1.869649     -4.639194      0.898585
  H      -3.625508     -4.762953      0.849808
  H      -1.593894     -6.551415      2.263587
  H      -2.627853     -6.984764      0.874867
  C      -0.228555      1.276968      0.912047
  C      -0.671897     -0.075111      1.474465
  C      -1.668264     -0.875336      0.607098
  C      -2.975692     -0.087454      0.400512
  C      -1.057460     -1.103823     -0.791296
  C      -1.925522     -2.320825      1.148684
  C      -2.316533     -2.663476      2.619146
  C      -1.084230     -2.602521      3.538100
  C      -3.390869     -1.690147      3.112265
  C      -6.211484     -2.875347      0.156239
  C      -6.531123     -3.762116      1.357622
  C      -7.735393     -3.337205      2.227354
  C      -7.566123     -1.893012      2.729409
  C      -9.020514     -3.383477      1.376573
  C      -7.975419     -4.350152      3.382195
  C      -6.944175     -4.694896      4.509802
  C      -7.659475     -5.697212      5.448789
  C      -6.640275     -3.457339      5.352411
  C      -0.731737     -2.695425      9.798577
  C      -1.334622     -3.515584      8.655661
  C      -0.492876     -4.715730      8.152008
  C      -0.263711     -5.729410      9.282985
  C       0.883314     -4.206829      7.679293
  C      -1.153119     -5.336248      6.885848
  C      -2.432888     -6.227138      6.876748
  C      -3.619703     -5.646617      7.660336
  C      -2.159451     -7.613560      7.496732
  H      -1.081605      1.949124      0.740586
  H       0.446178      1.778486      1.620286
  H       0.314186      1.174269     -0.037923
  H       0.219082     -0.702413      1.644655
  H      -1.120699      0.097668      2.464005
  H      -3.722261     -0.713769     -0.109697
  H      -3.419428      0.262983      1.339255
  H      -2.798419      0.794373     -0.231194
  H      -0.076598     -1.598855     -0.720594
  H      -0.926659     -0.156721     -1.333046
  H      -1.716773     -1.744115     -1.396714
  H      -2.714024     -2.715526      0.489838
  H      -1.010158     -2.889645      0.915247
  H      -0.672003     -1.587685      3.610967
  H      -0.295014     -3.270392      3.162117
  H      -1.366805     -2.937206      4.544874
  H      -3.695700     -1.948251      4.132145
  H      -2.996475     -0.665301      3.122860
  H      -4.274576     -1.717069      2.458639
  H      -5.329136     -3.261629     -0.376647
  H      -7.039256     -2.832473     -0.564826
  H      -5.974773     -1.846291      0.459991
  H      -5.642382     -3.830215      1.998466
  H      -6.725835     -4.788584      1.004772
  H      -7.673464     -1.183287      1.895923
  H      -8.337966     -1.646934      3.474007
  H      -6.584352     -1.716787      3.186008
  H      -9.902775     -3.137381      1.987762
  H      -9.177076     -4.385109      0.946588
  H      -8.976430     -2.660437      0.550094
  H      -8.287130     -5.293444      2.903787
  H      -8.874517     -4.005737      3.921242
  H      -6.960138     -6.036425      6.227001
  H      -8.034618     -6.576758      4.907558
  H      -8.517371     -5.215249      5.939155
  H      -7.585380     -2.959272      5.608597
  H      -6.129026     -3.736921      6.281716
  H      -5.992646     -2.743584      4.836361
  H      -0.525687     -3.313587     10.684819
  H       0.206934     -2.202219      9.508033
  H      -1.431675     -1.905022     10.107208
  H      -1.527792     -2.851000      7.796317
  H      -2.318488     -3.884366      8.975685
  H       0.234434     -6.635271      8.907567
  H      -1.206590     -6.030132      9.762432
  H       0.380141     -5.299695     10.064572
  H       1.494557     -5.040330      7.300503
  H       1.441218     -3.730661      8.498075
  H       0.773867     -3.471341      6.866533
  H      -0.376342     -5.935011      6.377274
  H      -1.378790     -4.493281      6.215423
  H      -3.418071     -5.675460      8.740243
  H      -3.841021     -4.615958      7.367038
  H      -4.511086     -6.262618      7.463810
  H      -2.979229     -8.309243      7.259283
  H      -1.209765     -8.055257      7.165949
  H      -2.112895     -7.525034      8.587572
  N      -3.731598     -3.640601      5.394633
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263044643062
  N      -2.850318     -4.098020      2.716413
  C      -2.766766     -4.913326      1.497267
  C      -2.597937     -6.391408      1.802927
  N      -3.586568     -6.836714      2.780628
  C      -4.948842     -6.964553      2.262247
  C      -5.956124     -6.643787      3.356995
  N      -5.704110     -5.340961      3.993080
  Mo     -3.764414     -4.923168      4.321260
  N      -2.838459     -6.347708      5.425723
  C      -2.204684     -7.448309      4.689835
  C      -3.134041     -7.960356      3.601890
  H      -1.972102     -8.297500      5.344443
  H      -1.237944     -7.135053      4.246242
  H      -4.016035     -8.410581      4.079545
  H      -2.640896     -8.741012      2.988614
  H      -6.955452     -6.668050      2.895742
  H      -5.948575     -7.454526      4.111012
  H      -5.066625     -6.242228      1.443645
  H      -5.137358     -7.976031      1.849731
  H      -1.903503     -4.634331      0.879104
  H      -3.659097     -4.763922      0.856243
  H      -1.603143     -6.545535      2.246312
  H      -2.646836     -6.983631      0.866330
  C      -0.204753      1.263422      0.922583
  C      -0.659628     -0.087630      1.479842
  C      -1.658115     -0.879148      0.607405
  C      -2.960354     -0.082669      0.399260
  C      -1.044886     -1.107511     -0.789633
  C      -1.926136     -2.324139      1.145496
  C      -2.316070     -2.666762      2.615887
  C      -1.081053     -2.615981      3.531842
  C      -3.381673     -1.685896      3.113658
  C      -6.207025     -2.839465      0.179546
  C      -6.523955     -3.739073      1.373126
  C      -7.746961     -3.341205      2.229303
  C      -7.608933     -1.899087      2.744885
  C      -9.021119     -3.403028      1.362264
  C      -7.982032     -4.367290      3.372692
  C      -6.955704     -4.705215      4.505126
  C      -7.670886     -5.705651      5.446021
  C      -6.656779     -3.464556      5.344394
  C      -0.722505     -2.693675      9.800371
  C      -1.323416     -3.504902      8.650295
  C      -0.488025     -4.710047      8.148096
  C      -0.261260     -5.723796      9.279131
  C       0.888836     -4.205624      7.673056
  C      -1.153036     -5.327992      6.883646
  C      -2.433624     -6.217029      6.875408
  C      -3.619078     -5.633876      7.659024
  C      -2.164540     -7.606172      7.492188
  H      -1.052741      1.942114      0.750895
  H       0.471306      1.758696      1.633793
  H       0.339372      1.158666     -0.026171
  H       0.226552     -0.721395      1.652033
  H      -1.110426      0.085843      2.468151
  H      -3.706650     -0.701149     -0.121122
  H      -3.407357      0.261467      1.338698
  H      -2.775480      0.803295     -0.224931
  H      -0.065960     -1.606228     -0.717989
  H      -0.910058     -0.159858     -1.329483
  H      -1.705215     -1.744337     -1.397579
  H      -2.719361     -2.710453      0.487313
  H      -1.015706     -2.899558      0.908139
  H      -0.665663     -1.603397      3.612474
  H      -0.294856     -3.282864      3.147090
  H      -1.360106     -2.959177      4.536464
  H      -3.689076     -1.946429      4.131487
  H      -2.979831     -0.664869      3.129371
  H      -4.265117     -1.703877      2.460578
  H      -5.314805     -3.210063     -0.348239
  H      -7.029187     -2.804001     -0.549213
  H      -5.989223     -1.808227      0.491918
  H      -5.641956     -3.793783      2.025749
  H      -6.694567     -4.767519      1.010045
  H      -7.713362     -1.184293      1.915409
  H      -8.397007     -1.671435      3.478213
  H      -6.638048     -1.712941      3.220247
  H      -9.914199     -3.174482      1.964238
  H      -9.155582     -4.404838      0.925045
  H      -8.979707     -2.674591      0.540449
  H      -8.272648     -5.311868      2.883411
  H      -8.891575     -4.041249      3.905477
  H      -6.972822     -6.040326      6.226998
  H      -8.043334     -6.588279      4.908112
  H      -8.530543     -5.223760      5.932792
  H      -7.603807     -2.969673      5.599616
  H      -6.144119     -3.740033      6.274281
  H      -6.012757     -2.749612      4.826026
  H      -0.538244     -3.314563     10.689732
  H       0.227803     -2.216048      9.522223
  H      -1.414083     -1.892735     10.099647
  H      -1.503528     -2.837144      7.790274
  H      -2.313474     -3.864853      8.961062
  H       0.234192     -6.631011      8.903318
  H      -1.204452     -6.021912      9.758981
  H       0.384323     -5.296174     10.060394
  H       1.497363     -5.040512      7.293298
  H       1.449632     -3.731355      8.490855
  H       0.779090     -3.469699      6.860662
  H      -0.378805     -5.926884      6.371596
  H      -1.379739     -4.483701      6.215140
  H      -3.416020     -5.661607      8.738432
  H      -3.838245     -4.603632      7.362011
  H      -4.512146     -6.247938      7.464683
  H      -2.981395     -8.300430      7.243543
  H      -1.211847     -8.045294      7.166869
  H      -2.128144     -7.523553      8.583353
  N      -3.748014     -3.633540      5.388967
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263099544623
  N      -2.839828     -4.102168      2.717285
  C      -2.750999     -4.917011      1.498435
  C      -2.589636     -6.395599      1.805795
  N      -3.584562     -6.836440      2.778472
  C      -4.945826     -6.953907      2.254293
  C      -5.954936     -6.632083      3.346822
  N      -5.696905     -5.334854      3.993130
  Mo     -3.755838     -4.926068      4.323169
  N      -2.836786     -6.356758      5.426663
  C      -2.212293     -7.463065      4.691422
  C      -3.143026     -7.964544      3.599595
  H      -1.992769     -8.316140      5.345722
  H      -1.239932     -7.160393      4.252458
  H      -4.030271     -8.408213      4.074004
  H      -2.655145     -8.748428      2.986151
  H      -6.952752     -6.647147      2.881927
  H      -5.954864     -7.447081      4.095798
  H      -5.057844     -6.227815      1.437997
  H      -5.138431     -7.962862      1.837228
  H      -1.881358     -4.642014      0.887456
  H      -3.636888     -4.764176      0.849409
  H      -1.597762     -6.554011      2.254197
  H      -2.635612     -6.987932      0.868874
  C      -0.231789      1.274870      0.920253
  C      -0.679447     -0.079188      1.477571
  C      -1.668022     -0.880565      0.603135
  C      -2.976448     -0.095438      0.387575
  C      -1.048356     -1.106966     -0.791161
  C      -1.925667     -2.325711      1.144928
  C      -2.315546     -2.667009      2.615611
  C      -1.083282     -2.605209      3.534601
  C      -3.389206     -1.691429      3.107863
  C      -6.206046     -2.881505      0.157143
  C      -6.528227     -3.765460      1.362748
  C      -7.726394     -3.328162      2.234862
  C      -7.535988     -1.889147      2.743496
  C      -9.015019     -3.354016      1.387743
  C      -7.972133     -4.346818      3.383439
  C      -6.946184     -4.699226      4.510821
  C      -7.665224     -5.704166      5.443936
  C      -6.641807     -3.468094      5.361537
  C      -0.747861     -2.693710      9.804015
  C      -1.346132     -3.515575      8.660731
  C      -0.497218     -4.707609      8.150679
  C      -0.253212     -5.722118      9.276602
  C       0.870438     -4.183554      7.671883
  C      -1.159216     -5.328821      6.886856
  C      -2.432914     -6.226880      6.876813
  C      -3.624883     -5.656002      7.661126
  C      -2.152588     -7.614845      7.490045
  H      -1.083528      1.948849      0.748037
  H       0.440721      1.774524      1.631923
  H       0.313148      1.172299     -0.028115
  H       0.210980     -0.706091      1.653863
  H      -1.134721      0.092467      2.464007
  H      -3.717359     -0.723195     -0.129874
  H      -3.427618      0.251882      1.324031
  H      -2.796351      0.787772     -0.242542
  H      -0.066157     -1.598731     -0.715247
  H      -0.918026     -0.159034     -1.331842
  H      -1.702127     -1.749230     -1.400875
  H      -2.715175     -2.720682      0.487691
  H      -1.010102     -2.894401      0.910445
  H      -0.668870     -1.591937      3.606140
  H      -0.295937     -3.275485      3.157273
  H      -1.364787     -2.938691      4.541834
  H      -3.698127     -1.949845      4.125292
  H      -2.996018     -0.667732      3.122487
  H      -4.270480     -1.718793      2.452626
  H      -5.333488     -3.280046     -0.383088
  H      -7.038573     -2.828372     -0.559118
  H      -5.956265     -1.853815      0.459386
  H      -5.639053     -3.837395      2.004708
  H      -6.732264     -4.792140      1.008172
  H      -7.631516     -1.172809      1.914242
  H      -8.303897     -1.635284      3.489585
  H      -6.552220     -1.733624      3.202161
  H      -9.890476     -3.092912      2.002300
  H      -9.188038     -4.354228      0.959363
  H      -8.962614     -2.631923      0.560495
  H      -8.281739     -5.288283      2.898801
  H      -8.872881     -4.003245      3.920505
  H      -6.968342     -6.048352      6.221708
  H      -8.042564     -6.580935      4.899962
  H      -8.521899     -5.221873      5.935212
  H      -7.586853     -2.970629      5.620614
  H      -6.130990     -3.755279      6.289154
  H      -5.995001     -2.751330      4.849357
  H      -0.542964     -3.311135     10.690908
  H       0.190325     -2.199357      9.515779
  H      -1.450962     -1.905943     10.110631
  H      -1.546158     -2.852051      7.802474
  H      -2.326915     -3.891298      8.981846
  H       0.250748     -6.622200      8.894566
  H      -1.190321     -6.032451      9.759240
  H       0.390427     -5.290075     10.056777
  H       1.486234     -5.008540      7.282521
  H       1.430229     -3.708886      8.489727
  H       0.747427     -3.443281      6.865633
  H      -0.381980     -5.921972      6.372639
  H      -1.391142     -4.484340      6.220880
  H      -3.423224     -5.682012      8.741028
  H      -3.852833     -4.628022      7.363889
  H      -4.512034     -6.278559      7.465197
  H      -2.966761     -8.313420      7.246860
  H      -1.199494     -8.048880      7.158423
  H      -2.110228     -7.531921      8.580463
  N      -3.732431     -3.637841      5.393663
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263122129135
  N      -2.843043     -4.100186      2.722391
  C      -2.748580     -4.915264      1.504237
  C      -2.586014     -6.393418      1.812723
  N      -3.583334     -6.835331      2.782578
  C      -4.942245     -6.955150      2.253477
  C      -5.955739     -6.635032      3.342154
  N      -5.701083     -5.338785      3.991409
  Mo     -3.761464     -4.925688      4.326332
  N      -2.842681     -6.354364      5.433098
  C      -2.215067     -7.459192      4.698536
  C      -3.142687     -7.962503      3.605114
  H      -1.994878     -8.311638      5.352998
  H      -1.242788     -7.154686      4.261410
  H      -4.030271     -8.406994      4.077539
  H      -2.652655     -8.745758      2.992894
  H      -6.951739     -6.649421      2.873167
  H      -5.958834     -7.450922      4.090402
  H      -5.052426     -6.229777      1.436345
  H      -5.131520     -7.964240      1.836249
  H      -1.876618     -4.638974      0.896724
  H      -3.632043     -4.763662      0.851643
  H      -1.595295     -6.549958      2.264069
  H      -2.628237     -6.986306      0.875978
  C      -0.234271      1.275705      0.920380
  C      -0.682033     -0.076484      1.480947
  C      -1.669936     -0.880160      0.607037
  C      -2.978191     -0.096774      0.387575
  C      -1.048372     -1.109194     -0.786745
  C      -1.928492     -2.324005      1.150957
  C      -2.322393     -2.663601      2.620979
  C      -1.093720     -2.597059      3.544651
  C      -3.401225     -1.690965      3.108239
  C      -6.203584     -2.879460      0.152316
  C      -6.531399     -3.769217      1.351411
  C      -7.725638     -3.329011      2.227330
  C      -7.527070     -1.892749      2.739883
  C      -9.015636     -3.345326      1.382431
  C      -7.974725     -4.350800      3.372839
  C      -6.953676     -4.705856      4.504971
  C      -7.676653     -5.714861      5.430786
  C      -6.655246     -3.478334      5.363354
  C      -0.719214     -2.693706      9.802554
  C      -1.326672     -3.510140      8.659794
  C      -0.488695     -4.709301      8.147570
  C      -0.247621     -5.723813      9.273901
  C       0.881060     -4.195831      7.662432
  C      -1.159695     -5.328350      6.886962
  C      -2.436576     -6.222329      6.882636
  C      -3.624725     -5.645397      7.668205
  C      -2.159565     -7.609444      7.499623
  H      -1.086062      1.949096      0.747534
  H       0.439113      1.776528      1.631192
  H       0.309890      1.171210     -0.028901
  H       0.208656     -0.702337      1.658334
  H      -1.137211      0.097025      2.467733
  H      -3.716423     -0.724927     -0.133099
  H      -3.433226      0.249478      1.322793
  H      -2.796580      0.786218     -0.241526
  H      -0.065731     -1.599366     -0.708443
  H      -0.918178     -0.162886     -1.329553
  H      -1.700652     -1.753559     -1.396227
  H      -2.715593     -2.720601      0.492075
  H      -1.012083     -2.892094      0.919616
  H      -0.682349     -1.582630      3.616399
  H      -0.303248     -3.265969      3.171870
  H      -1.378604     -2.929685      4.551226
  H      -3.710411     -1.947724      4.126604
  H      -3.012757     -0.665009      3.120184
  H      -4.282091     -1.724554      2.451979
  H      -5.336645     -3.282470     -0.392909
  H      -7.037186     -2.812515     -0.561221
  H      -5.943048     -1.857115      0.461740
  H      -5.642776     -3.851666      1.992317
  H      -6.742979     -4.791289      0.989661
  H      -7.617392     -1.173885      1.912411
  H      -8.293699     -1.636087      3.486087
  H      -6.542889     -1.745015      3.199848
  H      -9.887856     -3.079270      1.999184
  H      -9.196037     -4.343584      0.952931
  H      -8.960298     -2.622336      0.556255
  H      -8.280932     -5.291139      2.884011
  H      -8.878555     -4.009704      3.906642
  H      -6.983930     -6.060279      6.212332
  H      -8.049628     -6.590659      4.882192
  H      -8.537156     -5.234668      5.918172
  H      -7.602374     -2.983184      5.620217
  H      -6.149215     -3.770114      6.292352
  H      -6.006232     -2.758230      4.858642
  H      -0.520228     -3.312985     10.689424
  H       0.224131     -2.209017      9.513717
  H      -1.414239     -1.898531     10.109804
  H      -1.522123     -2.844914      7.801890
  H      -2.310341     -3.877367      8.982329
  H       0.248675     -6.627886      8.890991
  H      -1.185077     -6.027259      9.760668
  H       0.401999     -5.294891     10.051126
  H       1.489478     -5.026150      7.272366
  H       1.447378     -3.722953      8.477295
  H       0.760446     -3.456660      6.854958
  H      -0.386933     -5.924512      6.369263
  H      -1.391515     -4.483464      6.221332
  H      -3.421847     -5.672244      8.747503
  H      -3.847761     -4.616863      7.371141
  H      -4.515202     -6.263064      7.473434
  H      -2.974899     -8.307558      7.256292
  H      -1.206429     -8.045596      7.170802
  H      -2.119041     -7.523865      8.590570
  N      -3.744796     -3.637296      5.394924
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263136019451
  N      -2.845972     -4.099233      2.719255
  C      -2.753187     -4.914330      1.501259
  C      -2.588125     -6.392176      1.810025
  N      -3.584103     -6.834544      2.780949
  C      -4.942989     -6.957506      2.252328
  C      -5.956798     -6.637801      3.340835
  N      -5.703682     -5.341156      3.990098
  Mo     -3.765156     -4.923319      4.323973
  N      -2.844121     -6.349189      5.432219
  C      -2.214188     -7.452627      4.697485
  C      -3.141288     -7.959489      3.605277
  H      -1.991086     -8.304019      5.352275
  H      -1.243211     -7.145574      4.259421
  H      -4.027811     -8.405053      4.078559
  H      -2.649897     -8.742784      2.994164
  H      -6.952971     -6.652841      2.872090
  H      -5.959401     -7.453423      4.089509
  H      -5.054504     -6.233692      1.434008
  H      -5.130739     -7.967598      1.836727
  H      -1.883003     -4.636884      0.891726
  H      -3.638236     -4.764034      0.850518
  H      -1.596623     -6.546902      2.260370
  H      -2.630619     -6.985859      0.873830
  C      -0.227487      1.274941      0.926801
  C      -0.677602     -0.077073      1.485766
  C      -1.661042     -0.881190      0.607288
  C      -2.967896     -0.097803      0.380673
  C      -1.032278     -1.111089     -0.783052
  C      -1.923810     -2.324703      1.150376
  C      -2.323707     -2.663262      2.618816
  C      -1.098419     -2.596912      3.547170
  C      -3.403961     -1.689945      3.101021
  C      -6.210173     -2.880960      0.154041
  C      -6.538607     -3.772294      1.351658
  C      -7.730299     -3.330930      2.230679
  C      -7.526643     -1.896900      2.746360
  C      -9.022277     -3.342201      1.389012
  C      -7.978668     -4.355258      3.373918
  C      -6.957560     -4.711649      4.505381
  C      -7.679274     -5.724630      5.427709
  C      -6.661525     -3.486392      5.368218
  C      -0.715822     -2.694818      9.803999
  C      -1.324506     -3.508884      8.660372
  C      -0.486773     -4.706683      8.144869
  C      -0.243091     -5.722938      9.269427
  C       0.881905     -4.192086      7.657679
  C      -1.160207     -5.323984      6.884785
  C      -2.437931     -6.216588      6.881590
  C      -3.624775     -5.636342      7.666178
  C      -2.163059     -7.603439      7.500290
  H      -1.078517      1.948594      0.751034
  H       0.443546      1.775178      1.640152
  H       0.319958      1.170525     -0.020502
  H       0.212477     -0.702562      1.667600
  H      -1.137512      0.096488      2.470288
  H      -3.702226     -0.725496     -0.145825
  H      -3.429404      0.246588      1.313360
  H      -2.782310      0.786229     -0.245618
  H      -0.049944     -1.600892     -0.699167
  H      -0.899451     -0.165218     -1.325984
  H      -1.681118     -1.756102     -1.395457
  H      -2.709242     -2.719768      0.488652
  H      -1.007601     -2.894463      0.922458
  H      -0.687389     -1.582467      3.621382
  H      -0.306635     -3.265607      3.177125
  H      -1.387002     -2.930136      4.552544
  H      -3.716495     -1.945271      4.118864
  H      -3.015758     -0.663652      3.112924
  H      -4.282798     -1.724841      2.442104
  H      -5.347652     -3.287618     -0.395350
  H      -7.045998     -2.807175     -0.556474
  H      -5.943034     -1.860940      0.465438
  H      -5.649635     -3.857557      1.991910
  H      -6.752740     -4.793134      0.988050
  H      -7.614132     -1.175983      1.920432
  H      -8.291963     -1.638927      3.493327
  H      -6.541812     -1.754892      3.206881
  H      -9.891404     -3.072078      2.008287
  H      -9.208121     -4.339565      0.960370
  H      -8.966465     -2.619696      0.562609
  H      -8.283079     -5.294682      2.882435
  H      -8.883298     -4.016903      3.907950
  H      -6.986462     -6.071658      6.208330
  H      -8.051617     -6.599195      4.876784
  H      -8.540025     -5.246360      5.916408
  H      -7.609563     -2.994345      5.627231
  H      -6.154961     -3.780804      6.295957
  H      -6.014295     -2.762860      4.866338
  H      -0.516893     -3.315915     10.689817
  H       0.227864     -2.210491      9.515602
  H      -1.410052     -1.899674     10.112879
  H      -1.521412     -2.841915      7.803872
  H      -2.307620     -3.877174      8.983438
  H       0.253310     -6.626015      8.884605
  H      -1.179756     -6.028052      9.757181
  H       0.407332     -5.294714     10.046365
  H       1.489462     -5.021734      7.264993
  H       1.450087     -3.720575      8.472029
  H       0.759580     -3.451468      6.851556
  H      -0.388683     -5.920273      6.365461
  H      -1.392399     -4.478318      6.219973
  H      -3.421918     -5.662630      8.745468
  H      -3.845598     -4.607493      7.367869
  H      -4.516625     -6.252081      7.471771
  H      -2.978328     -8.301134      7.255382
  H      -1.209627     -8.040433      7.174171
  H      -2.124959     -7.517119      8.591307
  N      -3.750787     -3.633277      5.390454
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263148937478
  N      -2.845521     -4.099607      2.718463
  C      -2.754398     -4.914347      1.500443
  C      -2.589544     -6.392264      1.809349
  N      -3.585277     -6.833800      2.780649
  C      -4.943703     -6.959464      2.251170
  C      -5.958411     -6.640147      3.338851
  N      -5.705966     -5.343971      3.989365
  Mo     -3.768621     -4.920953      4.323169
  N      -2.846656     -6.344110      5.433598
  C      -2.215028     -7.446565      4.698548
  C      -3.142016     -7.956614      3.607795
  H      -1.989419     -8.296997      5.354059
  H      -1.245200     -7.137510      4.259275
  H      -4.028227     -8.401797      4.082057
  H      -2.650152     -8.741132      2.998454
  H      -6.954489     -6.654135      2.869654
  H      -5.962160     -7.456016      4.087351
  H      -5.055498     -6.236916      1.431700
  H      -5.129688     -7.970574      1.836938
  H      -1.884310     -4.637687      0.890431
  H      -3.639521     -4.763567      0.849769
  H      -1.597537     -6.546575      2.258883
  H      -2.632815     -6.986485      0.873575
  C      -0.234649      1.280615      0.934852
  C      -0.682870     -0.072587      1.492447
  C      -1.654993     -0.882931      0.607394
  C      -2.963332     -0.105662      0.367567
  C      -1.013025     -1.113477     -0.776673
  C      -1.918108     -2.326268      1.151200
  C      -2.324892     -2.662925      2.618019
  C      -1.104150     -2.593214      3.551963
  C      -3.409125     -1.690341      3.092100
  C      -6.214826     -2.880303      0.152996
  C      -6.542801     -3.772611      1.350164
  C      -7.732418     -3.330940      2.231867
  C      -7.522443     -1.899700      2.751707
  C      -9.026039     -3.336312      1.393092
  C      -7.981028     -4.358477      3.372434
  C      -6.961884     -4.717042      4.504781
  C      -7.684375     -5.733748      5.422338
  C      -6.669509     -3.494731      5.373497
  C      -0.703391     -2.695188      9.802513
  C      -1.314929     -3.506125      8.658240
  C      -0.481970     -4.706986      8.142270
  C      -0.241518     -5.723517      9.267021
  C       0.888044     -4.198253      7.653615
  C      -1.158951     -5.322612      6.883392
  C      -2.439256     -6.211328      6.882284
  C      -3.623347     -5.625878      7.666996
  C      -2.168324     -7.598537      7.501669
  H      -1.087094      1.950991      0.753181
  H       0.429963      1.783481      1.652006
  H       0.319074      1.177610     -0.008684
  H       0.208860     -0.693320      1.682673
  H      -1.151718      0.100219      2.472705
  H      -3.688310     -0.736701     -0.167910
  H      -3.437457      0.234599      1.295413
  H      -2.775020      0.780555     -0.255136
  H      -0.028896     -1.597945     -0.682596
  H      -0.880067     -0.168469     -1.321348
  H      -1.652984     -1.763582     -1.392925
  H      -2.700325     -2.722982      0.486618
  H      -1.000224     -2.895474      0.928392
  H      -0.693995     -1.578304      3.625675
  H      -0.310567     -3.262705      3.187441
  H      -1.397416     -2.923889      4.556809
  H      -3.725323     -1.941540      4.109679
  H      -3.024132     -0.662792      3.101661
  H      -4.285110     -1.730429      2.430250
  H      -5.358687     -3.292107     -0.402210
  H      -7.054131     -2.798504     -0.552895
  H      -5.938490     -1.862980      0.465612
  H      -5.653637     -3.857287      1.990547
  H      -6.757351     -4.793250      0.986255
  H      -7.604598     -1.176312      1.927579
  H      -8.286689     -1.639420      3.498723
  H      -6.537412     -1.765860      3.214147
  H      -9.891429     -3.059987      2.014688
  H      -9.219073     -4.332989      0.966532
  H      -8.968814     -2.615346      0.565530
  H      -8.283192     -5.296895      2.877468
  H      -8.887144     -4.022974      3.905557
  H      -6.992750     -6.083705      6.202738
  H      -8.056825     -6.606409      4.868553
  H      -8.545133     -5.256112      5.911752
  H      -7.618959     -3.006162      5.634045
  H      -6.163412     -3.792916      6.300328
  H      -6.023900     -2.767097      4.875867
  H      -0.511514     -3.317172     10.689234
  H       0.244715     -2.218064      9.516448
  H      -1.392584     -1.894689     10.108914
  H      -1.509424     -2.837842      7.802303
  H      -2.299367     -3.871156      8.981108
  H       0.251556     -6.628624      8.882640
  H      -1.179123     -6.025251      9.754827
  H       0.410080     -5.296838     10.043682
  H       1.491423     -5.031202      7.261472
  H       1.458767     -3.727804      8.466619
  H       0.768626     -3.458208      6.846674
  H      -0.390183     -5.921400      6.362999
  H      -1.389162     -4.476307      6.218664
  H      -3.419187     -5.650051      8.746341
  H      -3.841576     -4.596979      7.366581
  H      -4.517500     -6.239497      7.474765
  H      -2.984810     -8.294535      7.255042
  H      -1.215070     -8.038034      7.177924
  H      -2.132338     -7.511599      8.592914
  N      -3.756588     -3.629222      5.387808
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263155890322
  N      -2.847045     -4.100030      2.717161
  C      -2.756863     -4.914332      1.498894
  C      -2.591675     -6.392289      1.807269
  N      -3.586907     -6.833826      2.778956
  C      -4.945425     -6.959994      2.249890
  C      -5.960001     -6.641502      3.337829
  N      -5.707718     -5.345976      3.989692
  Mo     -3.770698     -4.920780      4.321741
  N      -2.847494     -6.343240      5.432127
  C      -2.215721     -7.445421      4.696785
  C      -3.143020     -7.956062      3.606536
  H      -1.989673     -8.295739      5.352287
  H      -1.246131     -7.136151      4.257148
  H      -4.028884     -8.401287      4.081340
  H      -2.651196     -8.740829      2.997506
  H      -6.955887     -6.654655      2.868486
  H      -5.964278     -7.457978      4.085435
  H      -5.057345     -6.237416      1.430585
  H      -5.131120     -7.971148      1.835547
  H      -1.887449     -4.637553      0.888024
  H      -3.642540     -4.763549      0.849039
  H      -1.599391     -6.546237      2.256206
  H      -2.635345     -6.986457      0.871494
  C      -0.233518      1.281319      0.940592
  C      -0.682031     -0.072312      1.496685
  C      -1.648503     -0.884741      0.607399
  C      -2.955992     -0.108683      0.358967
  C      -0.998280     -1.117123     -0.772576
  C      -1.914400     -2.327537      1.151474
  C      -2.327140     -2.662936      2.617089
  C      -1.109904     -2.591157      3.555431
  C      -3.414662     -1.691317      3.085807
  C      -6.216754     -2.882471      0.154870
  C      -6.545881     -3.774355      1.351867
  C      -7.732829     -3.329926      2.236176
  C      -7.516034     -1.900167      2.757303
  C      -9.028060     -3.329454      1.399902
  C      -7.982959     -4.358465      3.375700
  C      -6.964056     -4.720973      4.506951
  C      -7.686820     -5.741079      5.420665
  C      -6.672132     -3.502176      5.380680
  C      -0.705576     -2.692911      9.800007
  C      -1.316976     -3.504567      8.656264
  C      -0.482220     -4.703496      8.138932
  C      -0.238808     -5.720224      9.263087
  C       0.886380     -4.192317      7.649164
  C      -1.159296     -5.319681      6.880490
  C      -2.438681     -6.209733      6.880270
  C      -3.622457     -5.625137      7.665828
  C      -2.166083     -7.596595      7.499709
  H      -1.085946      1.950926      0.756349
  H       0.428380      1.784569      1.659992
  H       0.323381      1.179158     -0.001195
  H       0.209872     -0.691255      1.691644
  H      -1.156046      0.100205      2.474519
  H      -3.676850     -0.740449     -0.181450
  H      -3.436705      0.230786      1.283744
  H      -2.764422      0.777933     -0.262260
  H      -0.013967     -1.599860     -0.671565
  H      -0.863356     -0.173133     -1.318621
  H      -1.633562     -1.769524     -1.391251
  H      -2.694446     -2.723994      0.484115
  H      -0.996153     -2.897818      0.932737
  H      -0.700847     -1.575742      3.629119
  H      -0.314484     -3.260550      3.194676
  H      -1.406737     -2.920297      4.559839
  H      -3.734851     -1.941741      4.102344
  H      -3.031461     -0.663189      3.095996
  H      -4.287647     -1.733227      2.420265
  H      -5.365345     -3.299294     -0.404077
  H      -7.058121     -2.793867     -0.547658
  H      -5.932279     -1.867628      0.467915
  H      -5.656250     -3.861076      1.991182
  H      -6.763104     -4.794346      0.988264
  H      -7.595511     -1.175748      1.933689
  H      -8.278053     -1.636739      3.505626
  H      -6.529751     -1.771861      3.218605
  H      -9.890626     -3.047162      2.022905
  H      -9.227807     -4.325629      0.975242
  H      -8.968706     -2.610123      0.571039
  H      -8.287502     -5.295525      2.879504
  H      -8.888254     -4.022165      3.909804
  H      -6.995224     -6.094769      6.199303
  H      -8.060396     -6.611120      4.863598
  H      -8.546746     -5.264518      5.912382
  H      -7.621725     -3.014773      5.642743
  H      -6.166777     -3.804442      6.306549
  H      -6.026138     -2.772270      4.886660
  H      -0.513249     -3.314527     10.686957
  H       0.242223     -2.215511      9.513626
  H      -1.394867     -1.892520     10.106070
  H      -1.514354     -2.836115      7.801061
  H      -2.299972     -3.872018      8.980562
  H       0.255652     -6.624302      8.878188
  H      -1.175494     -6.023993      9.751439
  H       0.412495     -5.292559     10.039369
  H       1.490541     -5.024190      7.256026
  H       1.457331     -3.721409      8.461578
  H       0.765049     -3.451958      6.842722
  H      -0.390078     -5.917377      6.359555
  H      -1.391019     -4.473538      6.216062
  H      -3.416989     -5.648928      8.744894
  H      -3.842126     -4.596334      7.365573
  H      -4.516268     -6.239457      7.474691
  H      -2.981960     -8.293255      7.253290
  H      -1.212459     -8.035222      7.175916
  H      -2.129916     -7.509601      8.590898
  N      -3.758794     -3.628041      5.385511
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263165752448
  N      -2.846628     -4.100384      2.718207
  C      -2.756370     -4.913938      1.499407
  C      -2.593569     -6.392387      1.806912
  N      -3.589622     -6.833128      2.778166
  C      -4.947917     -6.958359      2.248538
  C      -5.962830     -6.641026      3.336362
  N      -5.709900     -5.346959      3.990606
  Mo     -3.772661     -4.920669      4.321357
  N      -2.849760     -6.343385      5.431614
  C      -2.218983     -7.446184      4.696159
  C      -3.146740     -7.955782      3.605864
  H      -1.993769     -8.296770      5.351595
  H      -1.249008     -7.137954      4.256479
  H      -4.033082     -8.399973      4.080825
  H      -2.655709     -8.741238      2.997102
  H      -6.958121     -6.651959      2.865868
  H      -5.969109     -7.458898      4.082234
  H      -5.058824     -6.234580      1.430182
  H      -5.133693     -7.968977      1.832775
  H      -1.885944     -4.638356      0.889450
  H      -3.641212     -4.761486      0.848708
  H      -1.601621     -6.547777      2.256073
  H      -2.637785     -6.985872      0.870742
  C      -0.239189      1.286900      0.951733
  C      -0.685230     -0.068437      1.505539
  C      -1.641198     -0.886162      0.609960
  C      -2.949139     -0.114682      0.348827
  C      -0.977966     -1.119827     -0.763724
  C      -1.907933     -2.328656      1.154670
  C      -2.329257     -2.662169      2.618390
  C      -1.117905     -2.585777      3.563508
  C      -3.422355     -1.692801      3.078556
  C      -6.221692     -2.888211      0.151950
  C      -6.550039     -3.777807      1.350958
  C      -7.734285     -3.330811      2.238022
  C      -7.511648     -1.901996      2.759573
  C      -9.031279     -3.326309      1.404368
  C      -7.985370     -4.358760      3.377759
  C      -6.966653     -4.722950      4.508633
  C      -7.689502     -5.744778      5.420629
  C      -6.676134     -3.505495      5.384699
  C      -0.698543     -2.689296      9.792415
  C      -1.312313     -3.502015      8.650518
  C      -0.479374     -4.702599      8.134002
  C      -0.235951     -5.717899      9.259654
  C       0.889512     -4.193898      7.642152
  C      -1.158226     -5.319856      6.876814
  C      -2.438535     -6.208871      6.878885
  C      -3.620522     -5.622757      7.665926
  C      -2.166447     -7.595656      7.498828
  H      -1.093021      1.953267      0.762710
  H       0.416821      1.792842      1.674696
  H       0.323500      1.187028      0.013088
  H       0.208098     -0.682771      1.708064
  H      -1.167740      0.102781      2.479444
  H      -3.662962     -0.749060     -0.198219
  H      -3.439641      0.223009      1.269201
  H      -2.755121      0.772734     -0.270751
  H       0.007575     -1.597834     -0.652244
  H      -0.842214     -0.177118     -1.311873
  H      -1.604724     -1.777124     -1.385841
  H      -2.683475     -2.726710      0.482881
  H      -0.987845     -2.898607      0.942660
  H      -0.710770     -1.569499      3.635651
  H      -0.319555     -3.255418      3.209709
  H      -1.420408     -2.911058      4.567372
  H      -3.747455     -1.941494      4.094022
  H      -3.042978     -0.663271      3.087992
  H      -4.291163     -1.739358      2.407949
  H      -5.375101     -3.310338     -0.410666
  H      -7.065733     -2.794688     -0.546729
  H      -5.928976     -1.875001      0.463137
  H      -5.658930     -3.864514      1.988149
  H      -6.769136     -4.798387      0.990133
  H      -7.588923     -1.177194      1.936066
  H      -8.271616     -1.635606      3.508939
  H      -6.524212     -1.777886      3.219511
  H      -9.891429     -3.038874      2.028291
  H      -9.236811     -4.322373      0.982049
  H      -8.970625     -2.609127      0.573783
  H      -8.292621     -5.295286      2.881885
  H      -8.889518     -4.020653      3.912712
  H      -6.997679     -6.100718      6.198107
  H      -8.063860     -6.613222      4.861545
  H      -8.548791     -5.268641      5.913977
  H      -7.626401     -3.019920      5.647761
  H      -6.170482     -3.809162      6.310104
  H      -6.031112     -2.773543      4.892698
  H      -0.508493     -3.309101     10.681146
  H       0.250851     -2.215668      9.505037
  H      -1.385085     -1.885625     10.096020
  H      -1.510345     -2.834294      7.794913
  H      -2.295060     -3.868251      8.976924
  H       0.257248     -6.623196      8.875968
  H      -1.172587     -6.019905      9.749363
  H       0.416532     -5.289449     10.034625
  H       1.492428     -5.027234      7.250090
  H       1.461841     -3.721948      8.453072
  H       0.768447     -3.454891      6.834357
  H      -0.389742     -5.918664      6.355957
  H      -1.389974     -4.474445      6.211590
  H      -3.413076     -5.645414      8.744580
  H      -3.840422     -4.594106      7.365510
  H      -4.514857     -6.236876      7.477210
  H      -2.983048     -8.291699      7.253543
  H      -1.213391     -8.035238      7.174409
  H      -2.129242     -7.508264      8.589839
  N      -3.760855     -3.627105      5.384386
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263178626417
  N      -2.845977     -4.101402      2.719446
  C      -2.755710     -4.913923      1.499817
  C      -2.596027     -6.392924      1.806350
  N      -3.593138     -6.832611      2.777192
  C      -4.951102     -6.956709      2.246926
  C      -5.966369     -6.641010      3.334842
  N      -5.712845     -5.348317      3.991274
  Mo     -3.775173     -4.921140      4.320510
  N      -2.852941     -6.344122      5.430797
  C      -2.223493     -7.447943      4.695577
  C      -3.151494     -7.955953      3.604815
  H      -1.999766     -8.298905      5.351069
  H      -1.252813     -7.141264      4.256258
  H      -4.038538     -8.399009      4.079610
  H      -2.661214     -8.742005      2.996283
  H      -6.961050     -6.650263      2.863249
  H      -5.974207     -7.460322      4.078950
  H      -5.061250     -6.230995      1.430131
  H      -5.136775     -7.966408      1.828904
  H      -1.883961     -4.639775      0.891124
  H      -3.639590     -4.759213      0.848254
  H      -1.604674     -6.550526      2.255944
  H      -2.640953     -6.985475      0.869662
  C      -0.245591      1.293724      0.966884
  C      -0.688940     -0.063570      1.517941
  C      -1.630481     -0.888543      0.613831
  C      -2.938647     -0.123388      0.335129
  C      -0.949443     -1.123989     -0.751075
  C      -1.898585     -2.330515      1.159630
  C      -2.332480     -2.661358      2.620278
  C      -1.130104     -2.577576      3.575761
  C      -3.434328     -1.695748      3.068010
  C      -6.227932     -2.890247      0.152038
  C      -6.554630     -3.778563      1.352340
  C      -7.737877     -3.331689      2.241035
  C      -7.513664     -1.902752      2.762446
  C      -9.035643     -3.326369      1.408560
  C      -7.988823     -4.359285      3.380947
  C      -6.969488     -4.725373      4.510710
  C      -7.691661     -5.749378      5.421003
  C      -6.679496     -3.509746      5.389263
  C      -0.687735     -2.683013      9.779571
  C      -1.304353     -3.496753      8.639788
  C      -0.475598     -4.701646      8.126480
  C      -0.234889     -5.714253      9.255019
  C       0.894736     -4.198781      7.632537
  C      -1.156768     -5.320610      6.871245
  C      -2.438381     -6.207883      6.876834
  C      -3.618024     -5.619837      7.665938
  C      -2.166643     -7.594476      7.497601
  H      -1.101092      1.955800      0.771173
  H       0.402511      1.803549      1.694481
  H       0.324815      1.196382      0.032469
  H       0.205915     -0.671814      1.731340
  H      -1.183122      0.106300      2.486330
  H      -3.643357     -0.761459     -0.219787
  H      -3.441376      0.212904      1.249507
  H      -2.741509      0.764219     -0.283317
  H       0.037468     -1.595576     -0.625141
  H      -0.812479     -0.183196     -1.302157
  H      -1.564529     -1.787998     -1.377746
  H      -2.667099     -2.730853      0.481101
  H      -0.975770     -2.899831      0.957609
  H      -0.726504     -1.559892      3.646043
  H      -0.326900     -3.246815      3.232308
  H      -1.440777     -2.897702      4.578635
  H      -3.767747     -1.944245      4.080701
  H      -3.060739     -0.664185      3.078607
  H      -4.295954     -1.747952      2.388912
  H      -5.384161     -3.315175     -0.412968
  H      -7.073729     -2.793738     -0.543958
  H      -5.930041     -1.878085      0.461874
  H      -5.662170     -3.864066      1.987555
  H      -6.773099     -4.800007      0.993880
  H      -7.590801     -1.178069      1.938700
  H      -8.272671     -1.635418      3.512572
  H      -6.525499     -1.779283      3.220793
  H      -9.895287     -3.036954      2.032262
  H      -9.243252     -4.322792      0.987708
  H      -8.974761     -2.610698      0.576683
  H      -8.299033     -5.295240      2.885660
  H      -8.891498     -4.019507      3.917469
  H      -6.998681     -6.108034      6.196195
  H      -8.067142     -6.615698      4.859333
  H      -8.549921     -5.274503      5.917297
  H      -7.630248     -3.026268      5.654369
  H      -6.172593     -3.814887      6.313564
  H      -6.035827     -2.775337      4.899025
  H      -0.503755     -3.299809     10.671580
  H       0.265335     -2.216878      9.492140
  H      -1.369447     -1.873199     10.077835
  H      -1.500115     -2.830492      7.782681
  H      -2.288245     -3.858679      8.967492
  H       0.255561     -6.622203      8.873949
  H      -1.172211     -6.011856      9.745885
  H       0.419185     -5.285326     10.028391
  H       1.495252     -5.035003      7.242827
  H       1.468873     -3.725896      8.441653
  H       0.775424     -3.461974      6.822550
  H      -0.389455     -5.921602      6.351125
  H      -1.388166     -4.476518      6.204426
  H      -3.407410     -5.639973      8.743998
  H      -3.838880     -4.591780      7.364288
  H      -4.512799     -6.234531      7.481530
  H      -2.984664     -8.289669      7.255117
  H      -1.214894     -8.035417      7.170942
  H      -2.126573     -7.506378      8.588378
  N      -3.763723     -3.626638      5.382372
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263205129460
  N      -2.844290     -4.104044      2.723155
  C      -2.753719     -4.914523      1.501961
  C      -2.600180     -6.394461      1.806914
  N      -3.599920     -6.831954      2.776337
  C      -4.957066     -6.953047      2.244033
  C      -5.973717     -6.639860      3.331403
  N      -5.719193     -5.349831      3.992350
  Mo     -3.780562     -4.922104      4.319899
  N      -2.859618     -6.345828      5.430301
  C      -2.233435     -7.452067      4.695800
  C      -3.161741     -7.956736      3.603885
  H      -2.013674     -8.303896      5.351473
  H      -1.260945     -7.149145      4.257724
  H      -4.050517     -8.397291      4.077875
  H      -2.673002     -8.744019      2.995826
  H      -6.967189     -6.645743      2.857187
  H      -5.985080     -7.461929      4.072318
  H      -5.065307     -6.223649      1.430150
  H      -5.143025     -7.960824      1.821484
  H      -1.879128     -4.642906      0.896267
  H      -3.635470     -4.755480      0.848492
  H      -1.610267     -6.556609      2.257865
  H      -2.646051     -6.985319      0.869260
  C      -0.261501      1.308565      1.001863
  C      -0.698743     -0.053032      1.547262
  C      -1.606482     -0.894653      0.624465
  C      -2.914859     -0.145051      0.306850
  C      -0.885982     -1.132739     -0.719817
  C      -1.876583     -2.335657      1.172700
  C      -2.339733     -2.660025      2.625232
  C      -1.158823     -2.558460      3.605002
  C      -3.461284     -1.702993      3.042985
  C      -6.245957     -2.896118      0.147712
  C      -6.568645     -3.782343      1.350373
  C      -7.747045     -3.333566      2.244534
  C      -7.516858     -1.905264      2.765765
  C      -9.047866     -3.324230      1.416936
  C      -7.996708     -4.360416      3.384948
  C      -6.975988     -4.728429      4.513355
  C      -7.697022     -5.755053      5.422184
  C      -6.687753     -3.514374      5.394387
  C      -0.662706     -2.672960      9.753547
  C      -1.285882     -3.488581      8.618495
  C      -0.464792     -4.700441      8.109265
  C      -0.224832     -5.707861      9.242647
  C       0.906396     -4.206464      7.607732
  C      -1.153206     -5.322770      6.859315
  C      -2.437734     -6.205953      6.873865
  C      -3.611588     -5.612817      7.667793
  C      -2.166977     -7.591870      7.497051
  H      -1.120816      1.960523      0.789993
  H       0.367559      1.827574      1.739772
  H       0.326694      1.216627      0.077941
  H       0.198970     -0.647459      1.785762
  H      -1.219344      0.113575      2.502333
  H      -3.598678     -0.792536     -0.263558
  H      -3.443938      0.189002      1.207145
  H      -2.711751      0.742264     -0.310238
  H       0.103190     -1.589765     -0.562001
  H      -0.746448     -0.195705     -1.276551
  H      -1.474571     -1.811219     -1.356433
  H      -2.627617     -2.742454      0.478723
  H      -0.946957     -2.902093      0.994480
  H      -0.763303     -1.537503      3.671136
  H      -0.344574     -3.226409      3.285930
  H      -1.488409     -2.867424      4.605236
  H      -3.813751     -1.951178      4.049172
  H      -3.100820     -0.666644      3.055894
  H      -4.306225     -1.768886      2.344599
  H      -5.407976     -3.326019     -0.422281
  H      -7.095459     -2.794064     -0.542944
  H      -5.938973     -1.885864      0.454954
  H      -5.672597     -3.868607      1.980240
  H      -6.789426     -4.804333      0.995182
  H      -7.594650     -1.180147      1.942377
  H      -8.272300     -1.636020      3.518766
  H      -6.526236     -1.784478      3.219453
  H      -9.904957     -3.031385      2.042393
  H      -9.260770     -4.320382      0.997840
  H      -8.987518     -2.610132      0.583782
  H      -8.311074     -5.295694      2.890983
  H      -8.897043     -4.018056      3.924060
  H      -7.002223     -6.116651      6.194760
  H      -8.073303     -6.618963      4.857243
  H      -8.554480     -5.282059      5.922137
  H      -7.639761     -3.034564      5.662370
  H      -6.178343     -3.820198      6.317361
  H      -6.047064     -2.776183      4.905946
  H      -0.486844     -3.284466     10.650838
  H       0.295732     -2.219015      9.464294
  H      -1.336264     -1.853470     10.044025
  H      -1.479268     -2.825148      7.758672
  H      -2.271265     -3.843138      8.949951
  H       0.260979     -6.619795      8.865036
  H      -1.161854     -5.998886      9.738131
  H       0.433686     -5.277380     10.011563
  H       1.502297     -5.046854      7.219739
  H       1.485951     -3.732266      8.412442
  H       0.786848     -3.473025      6.794647
  H      -0.389420     -5.928254      6.339072
  H      -1.384875     -4.481121      6.189728
  H      -3.394129     -5.628298      8.744389
  H      -3.833024     -4.585983      7.363616
  H      -4.508014     -6.227306      7.492404
  H      -2.988534     -8.285113      7.261360
  H      -1.218529     -8.036229      7.165263
  H      -2.120118     -7.501560      8.587322
  N      -3.770062     -3.626137      5.380114
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263200303623
  N      -2.838931     -4.109763      2.731214
  C      -2.748222     -4.914671      1.506031
  C      -2.610767     -6.396911      1.807329
  N      -3.617420     -6.828337      2.773140
  C      -4.971976     -6.943685      2.234451
  C      -5.992600     -6.637264      3.319833
  N      -5.737374     -5.353118      3.991020
  Mo     -3.796892     -4.922014      4.316505
  N      -2.878786     -6.345452      5.429333
  C      -2.259892     -7.457280      4.696837
  C      -3.188158     -7.955642      3.602245
  H      -2.049033     -8.310573      5.353635
  H      -1.283404     -7.162672      4.261660
  H      -4.081229     -8.389982      4.074059
  H      -2.702538     -8.746291      2.996241
  H      -6.983453     -6.637084      2.840108
  H      -6.010662     -7.465169      4.053922
  H      -5.076404     -6.206034      1.427107
  H      -5.157156     -7.947159      1.801543
  H      -1.865978     -4.649772      0.908401
  H      -3.624406     -4.744167      0.847484
  H      -1.624367     -6.570830      2.261370
  H      -2.659453     -6.983994      0.867558
  C      -0.301101      1.347135      1.089570
  C      -0.723532     -0.023355      1.624058
  C      -1.536351     -0.909309      0.655999
  C      -2.838456     -0.202744      0.232152
  C      -0.711400     -1.153527     -0.626528
  C      -1.813565     -2.347171      1.211125
  C      -2.359288     -2.655424      2.636563
  C      -1.243584     -2.504630      3.682895
  C      -3.532893     -1.725055      2.967426
  C      -6.298400     -2.911402      0.139955
  C      -6.611255     -3.793232      1.348263
  C      -7.777148     -3.339974      2.256352
  C      -7.532549     -1.913628      2.777870
  C      -9.086236     -3.321393      1.442438
  C      -8.021295     -4.366921      3.396991
  C      -6.994668     -4.739531      4.519090
  C      -7.708794     -5.776678      5.422118
  C      -6.711162     -3.531660      5.409550
  C      -0.589012     -2.647629      9.682914
  C      -1.230475     -3.464527      8.558777
  C      -0.434571     -4.698251      8.062195
  C      -0.201659     -5.691844      9.208867
  C       0.940516     -4.234336      7.541441
  C      -1.143981     -5.327582      6.827073
  C      -2.437993     -6.196301      6.866213
  C      -3.594857     -5.585461      7.671212
  C      -2.173294     -7.580254      7.497420
  H      -1.167992      1.970980      0.830095
  H       0.273905      1.891558      1.853250
  H       0.335369      1.267403      0.196847
  H       0.176734     -0.580163      1.932567
  H      -1.314504      0.135044      2.539100
  H      -3.463719     -0.876000     -0.375368
  H      -3.436424      0.126754      1.090280
  H      -2.617970      0.682047     -0.382642
  H       0.277565     -1.571240     -0.382465
  H      -0.561728     -0.227344     -1.198083
  H      -1.227094     -1.869076     -1.285709
  H      -2.513013     -2.772238      0.476080
  H      -0.867704     -2.904379      1.100180
  H      -0.869902     -1.475524      3.738900
  H      -0.401215     -3.167501      3.434371
  H      -1.627451     -2.784941      4.671520
  H      -3.938381     -1.974469      3.952858
  H      -3.210712     -0.676071      2.986441
  H      -4.327393     -1.829328      2.217271
  H      -5.473205     -3.351693     -0.441067
  H      -7.155962     -2.798306     -0.538899
  H      -5.973103     -1.904605      0.440787
  H      -5.706892     -3.881545      1.965708
  H      -6.837928     -4.816277      0.999690
  H      -7.612862     -1.186557      1.956353
  H      -8.279042     -1.641013      3.538483
  H      -6.535984     -1.799689      3.219955
  H      -9.936317     -3.022915      2.074562
  H      -9.310701     -4.316467      1.026104
  H      -9.029570     -2.609024      0.607714
  H      -8.343734     -5.300445      2.904910
  H      -8.915960     -4.021332      3.943587
  H      -7.007702     -6.145060      6.185913
  H      -8.086050     -6.634424      4.848367
  H      -8.564212     -5.311786      5.933100
  H      -7.666281     -3.064402      5.688882
  H      -6.192303     -3.840913      6.326268
  H      -6.081473     -2.780895      4.925982
  H      -0.437799     -3.246371     10.593120
  H       0.384906     -2.229118      9.391551
  H      -1.238431     -1.801796      9.952766
  H      -1.412088     -2.807987      7.691318
  H      -2.222141     -3.794613      8.897053
  H       0.268780     -6.616139      8.841564
  H      -1.139195     -5.961649      9.715158
  H       0.468890     -5.259521      9.966511
  H       1.520271     -5.088902      7.159679
  H       1.535508     -3.758561      8.334257
  H       0.824264     -3.510515      6.719335
  H      -0.391848     -5.947269      6.306525
  H      -1.373735     -4.491820      6.149863
  H      -3.358951     -5.587101      8.744055
  H      -3.815572     -4.561632      7.357325
  H      -4.497230     -6.197698      7.520675
  H      -3.004732     -8.266887      7.278253
  H      -1.234019     -8.035889      7.155077
  H      -2.110614     -7.483137      8.586194
  N      -3.793141     -3.620788      5.369769
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263258211593
  N      -2.841497     -4.106188      2.727723
  C      -2.753902     -4.913251      1.503868
  C      -2.607239     -6.394345      1.806143
  N      -3.608683     -6.829796      2.775012
  C      -4.965091     -6.948970      2.240886
  C      -5.982498     -6.638783      3.328189
  N      -5.728613     -5.349989      3.991674
  Mo     -3.788917     -4.921512      4.318823
  N      -2.867556     -6.344727      5.429543
  C      -2.244212     -7.452508      4.695105
  C      -3.172954     -7.955390      3.602727
  H      -2.027023     -8.304857      5.350980
  H      -1.270705     -7.152085      4.257557
  H      -4.062807     -8.394105      4.076344
  H      -2.685436     -8.743442      2.994804
  H      -6.975793     -6.644838      2.853375
  H      -5.993866     -7.462394      4.067479
  H      -5.073153     -6.216167      1.429785
  H      -5.150789     -7.954963      1.814123
  H      -1.876812     -4.644461      0.900592
  H      -3.634472     -4.748226      0.850129
  H      -1.618216     -6.562444      2.256727
  H      -2.655957     -6.983007      0.867281
  C      -0.273252      1.324626      1.042513
  C      -0.705973     -0.040001      1.583848
  C      -1.570819     -0.902212      0.638995
  C      -2.876509     -0.171621      0.271324
  C      -0.801817     -1.144740     -0.677787
  C      -1.845462     -2.341269      1.191242
  C      -2.349475     -2.657075      2.631051
  C      -1.200347     -2.530303      3.644872
  C      -3.497165     -1.712644      3.006741
  C      -6.271665     -2.899959      0.146851
  C      -6.589578     -3.785737      1.350991
  C      -7.765134     -3.338161      2.249044
  C      -7.534984     -1.909549      2.770037
  C      -9.068326     -3.329732      1.425450
  C      -8.010170     -4.365582      3.389771
  C      -6.985655     -4.732235      4.515500
  C      -7.701904     -5.762243      5.424517
  C      -6.699565     -3.518729      5.397697
  C      -0.628472     -2.664634      9.723585
  C      -1.258444     -3.478192      8.590927
  C      -0.449026     -4.700046      8.086918
  C      -0.212085     -5.701820      9.225749
  C       0.923853     -4.219380      7.576507
  C      -1.147708     -5.324744      6.843763
  C      -2.436587     -6.201237      6.870040
  C      -3.602160     -5.600167      7.669855
  C      -2.168246     -7.586513      7.496321
  H      -1.135799      1.964028      0.806692
  H       0.330483      1.855922      1.792932
  H       0.338487      1.236372      0.133599
  H       0.192801     -0.618324      1.855480
  H      -1.259965      0.124370      2.520715
  H      -3.534194     -0.831128     -0.315828
  H      -3.437278      0.162849      1.152250
  H      -2.664177      0.713121     -0.346069
  H       0.187604     -1.585700     -0.480594
  H      -0.656449     -0.212712     -1.240921
  H      -1.358602     -1.839179     -1.325860
  H      -2.571574     -2.757020      0.476852
  H      -0.907661     -2.903776      1.046160
  H      -0.815826     -1.505197      3.705769
  H      -0.371385     -3.196267      3.361467
  H      -1.556431     -2.824987      4.640098
  H      -3.876151     -1.962735      4.002907
  H      -3.154401     -0.670316      3.024960
  H      -4.317947     -1.795768      2.281899
  H      -5.434218     -3.329032     -0.424541
  H      -7.122558     -2.799313     -0.542212
  H      -5.965393     -1.888832      0.452214
  H      -5.690874     -3.871448      1.977085
  H      -6.810212     -4.808165      0.996892
  H      -7.616948     -1.183811      1.947577
  H      -8.288522     -1.642460      3.525705
  H      -6.542643     -1.786887      3.219399
  H      -9.924940     -3.040922      2.053423
  H      -9.279719     -4.325610      1.004648
  H      -9.011915     -2.613651      0.593720
  H      -8.324501     -5.301282      2.896763
  H      -8.909319     -4.024247      3.931558
  H      -7.003705     -6.123408      6.194294
  H      -8.077024     -6.625815      4.858253
  H      -8.559484     -5.293008      5.927781
  H      -7.652980     -3.044340      5.670673
  H      -6.184550     -3.823415      6.317932
  H      -6.064900     -2.775728      4.908490
  H      -0.465160     -3.272617     10.625628
  H       0.337649     -2.226198      9.435749
  H      -1.291752     -1.833833     10.005771
  H      -1.443624     -2.816551      7.727934
  H      -2.248073     -3.820723      8.922513
  H       0.267114     -6.618922      8.852113
  H      -1.149273     -5.983945      9.726108
  H       0.451824     -5.270917      9.989848
  H       1.512328     -5.065938      7.190543
  H       1.510623     -3.745202      8.376119
  H       0.805326     -3.489731      6.759890
  H      -0.389734     -5.936487      6.322392
  H      -1.378560     -4.485178      6.171232
  H      -3.375250     -5.609448      8.744556
  H      -3.823452     -4.574747      7.361003
  H      -4.501581     -6.213531      7.506542
  H      -2.994459     -8.276695      7.268012
  H      -1.224117     -8.035818      7.159195
  H      -2.113705     -7.493506      8.586022
  N      -3.784283     -3.623616      5.376447
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263284019727
  N      -2.841342     -4.106927      2.727883
  C      -2.756375     -4.913350      1.503619
  C      -2.609128     -6.394479      1.805188
  N      -3.609578     -6.830217      2.774818
  C      -4.966219     -6.950342      2.241359
  C      -5.983028     -6.639827      3.329130
  N      -5.729841     -5.349781      3.990768
  Mo     -3.790274     -4.921691      4.318911
  N      -2.867285     -6.343900      5.429509
  C      -2.243867     -7.451144      4.694440
  C      -3.172917     -7.955199      3.602795
  H      -2.025649     -8.303287      5.350256
  H      -1.270993     -7.149844      4.256176
  H      -4.062155     -8.394596      4.076802
  H      -2.685070     -8.742999      2.994762
  H      -6.977190     -6.648096      2.856029
  H      -5.991958     -7.462312      4.069890
  H      -5.075409     -6.218325      1.429685
  H      -5.151770     -7.956767      1.815507
  H      -1.880231     -4.644362      0.899051
  H      -3.638100     -4.747830      0.851604
  H      -1.619500     -6.562713      2.254376
  H      -2.658939     -6.983045      0.866323
  C      -0.269228      1.323581      1.046473
  C      -0.703969     -0.040153      1.588307
  C      -1.564760     -0.903878      0.641015
  C      -2.869608     -0.174497      0.268212
  C      -0.791333     -1.147352     -0.672901
  C      -1.840619     -2.342555      1.193828
  C      -2.351257     -2.657286      2.631390
  C      -1.207447     -2.526475      3.651021
  C      -3.502756     -1.714618      3.000337
  C      -6.276643     -2.896612      0.147708
  C      -6.593732     -3.784497      1.350548
  C      -7.769219     -3.338294      2.249022
  C      -7.540741     -1.909963      2.770812
  C      -9.072714     -3.330942      1.425939
  C      -8.012414     -4.367087      3.389176
  C      -6.987079     -4.732331      4.514723
  C      -7.702422     -5.761843      5.424942
  C      -6.701017     -3.517873      5.395675
  C      -0.626714     -2.665888      9.723275
  C      -1.256423     -3.478287      8.589764
  C      -0.446532     -4.699197      8.084231
  C      -0.207024     -5.701415      9.222150
  C       0.925020     -4.216847      7.572046
  C      -1.146623     -5.323774      6.842017
  C      -2.435231     -6.200468      6.869797
  C      -3.600035     -5.598936      7.670191
  C      -2.166242     -7.585453      7.496204
  H      -1.131198      1.961747      0.805196
  H       0.330335      1.856513      1.798845
  H       0.346764      1.233823      0.140802
  H       0.193726     -0.618147      1.864216
  H      -1.261883      0.125188      2.522630
  H      -3.525475     -0.835692     -0.318847
  H      -3.432565      0.162342      1.146856
  H      -2.655581      0.708694     -0.350846
  H       0.197303     -1.588731     -0.472685
  H      -0.643937     -0.215391     -1.235686
  H      -1.346593     -1.841642     -1.322444
  H      -2.562932     -2.759694      0.476457
  H      -0.901658     -2.904488      1.053780
  H      -0.824476     -1.500786      3.711575
  H      -0.376171     -3.192231      3.373893
  H      -1.567689     -2.819366      4.645398
  H      -3.886445     -1.966248      3.994380
  H      -3.161959     -0.671645      3.021438
  H      -4.319390     -1.798978      2.271000
  H      -5.436172     -3.321271     -0.422292
  H      -7.126614     -2.800030     -0.543101
  H      -5.976852     -1.884028      0.454486
  H      -5.695338     -3.870946      1.977078
  H      -6.814571     -4.806040      0.993888
  H      -7.625178     -1.183458      1.949320
  H      -8.294101     -1.645116      3.527433
  H      -6.548232     -1.786084      3.219574
  H      -9.929552     -3.046513      2.055701
  H      -9.281117     -4.326095      1.002180
  H      -9.018488     -2.611789      0.596672
  H      -8.324100     -5.303123      2.895362
  H      -8.912476     -4.028149      3.930850
  H      -7.004075     -6.120828      6.195623
  H      -8.076429     -6.626991      4.860433
  H      -8.560840     -5.292778      5.926968
  H      -7.654378     -3.043104      5.668262
  H      -6.185791     -3.821500      6.316048
  H      -6.066639     -2.775638      4.904919
  H      -0.461304     -3.275657     10.623822
  H       0.338373     -2.225108      9.435447
  H      -1.291512     -1.837253     10.008105
  H      -1.441684     -2.816002      7.727112
  H      -2.246144     -3.821305      8.920597
  H       0.272818     -6.617617      8.847247
  H      -1.143288     -5.985141      9.723440
  H       0.457195     -5.270386      9.985835
  H       1.513484     -5.062722      7.184707
  H       1.512491     -3.742801      8.371177
  H       0.804532     -3.486813      6.756026
  H      -0.389430     -5.935247      6.319306
  H      -1.378159     -4.483902      6.169922
  H      -3.372361     -5.608083      8.744680
  H      -3.820960     -4.573619      7.360651
  H      -4.499857     -6.211803      7.507411
  H      -2.992586     -8.275744      7.268452
  H      -1.222388     -8.034880      7.158768
  H      -2.111011     -7.491968      8.585863
  N      -3.787758     -3.623540      5.376259
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263329118745
  N      -2.841392     -4.107094      2.731247
  C      -2.763463     -4.910549      1.505214
  C      -2.617198     -6.392403      1.803688
  N      -3.616224     -6.828685      2.774273
  C      -4.972690     -6.951248      2.240462
  C      -5.989090     -6.640981      3.328309
  N      -5.738411     -5.348405      3.986701
  Mo     -3.799295     -4.919991      4.319459
  N      -2.871377     -6.338601      5.430261
  C      -2.248359     -7.444926      4.693562
  C      -3.178129     -7.952023      3.603735
  H      -2.027852     -8.296379      5.349683
  H      -1.276949     -7.141982      4.253303
  H      -4.066159     -8.392648      4.078643
  H      -2.689556     -8.739685      2.995927
  H      -6.984988     -6.654344      2.858630
  H      -5.992707     -7.461251      4.071990
  H      -5.083747     -6.220748      1.427597
  H      -5.156959     -7.958651      1.816288
  H      -1.888319     -4.642290      0.898666
  H      -3.647087     -4.741652      0.856536
  H      -1.626208     -6.562543      2.249244
  H      -2.670244     -6.979651      0.864178
  C      -0.265149      1.329679      1.073080
  C      -0.703530     -0.032574      1.615782
  C      -1.535198     -0.909318      0.654293
  C      -2.835398     -0.190977      0.246173
  C      -0.730214     -1.157703     -0.639260
  C      -1.816313     -2.345684      1.210557
  C      -2.362225     -2.654097      2.635953
  C      -1.247595     -2.502282      3.684752
  C      -3.533605     -1.721523      2.967847
  C      -6.297702     -2.896921      0.147172
  C      -6.613264     -3.788074      1.348659
  C      -7.787945     -3.343221      2.248479
  C      -7.562074     -1.915392      2.771223
  C      -9.093092     -3.338741      1.427968
  C      -8.025557     -4.374565      3.388221
  C      -6.996964     -4.734809      4.512288
  C      -7.707173     -5.765901      5.424303
  C      -6.713249     -3.518823      5.392178
  C      -0.594887     -2.665727      9.708406
  C      -1.231712     -3.473494      8.575767
  C      -0.430597     -4.699559      8.068486
  C      -0.190129     -5.701075      9.206576
  C       0.940256     -4.224732      7.548384
  C      -1.140493     -5.323101      6.831730
  C      -2.432460     -6.194212      6.868577
  C      -3.589959     -5.584432      7.672625
  C      -2.166732     -7.578653      7.497021
  H      -1.126207      1.958147      0.803859
  H       0.310310      1.873471      1.836125
  H       0.374275      1.236843      0.184339
  H       0.191059     -0.602788      1.917208
  H      -1.285704      0.134926      2.534707
  H      -3.475531     -0.862124     -0.346443
  H      -3.417613      0.153843      1.109022
  H      -2.611748      0.686266     -0.377799
  H       0.255060     -1.594414     -0.414508
  H      -0.573340     -0.227930     -1.203144
  H      -1.268436     -1.857355     -1.297325
  H      -2.518117     -2.770456      0.477870
  H      -0.871713     -2.904520      1.097972
  H      -0.872872     -1.473558      3.741973
  H      -0.405021     -3.166773      3.440458
  H      -1.631380     -2.783681      4.673676
  H      -3.941193     -1.976247      3.951965
  H      -3.205334     -0.674563      2.997953
  H      -4.328182     -1.816468      2.215888
  H      -5.449540     -3.311659     -0.418417
  H      -7.145175     -2.812114     -0.548376
  H      -6.014310     -1.880007      0.455655
  H      -5.715700     -3.875595      1.976613
  H      -6.835367     -4.808066      0.987288
  H      -7.652426     -1.187452      1.951737
  H      -8.314177     -1.654725      3.530522
  H      -6.568844     -1.789437      3.217902
  H      -9.949531     -3.065364      2.063394
  H      -9.294583     -4.332007      0.996879
  H      -9.045285     -2.611715      0.605003
  H      -8.330488     -5.311938      2.893043
  H      -8.927606     -4.042010      3.930042
  H      -7.007425     -6.118590      6.196240
  H      -8.076986     -6.635283      4.863733
  H      -8.568073     -5.299544      5.924051
  H      -7.667272     -3.046030      5.665426
  H      -6.196109     -3.820557      6.311729
  H      -6.082023     -2.775881      4.898601
  H      -0.427752     -3.279066     10.606203
  H       0.370549     -2.227159      9.418210
  H      -1.256650     -1.836650      9.998927
  H      -1.413165     -2.810344      7.712815
  H      -2.223712     -3.809383      8.907001
  H       0.284009     -6.619717      8.830460
  H      -1.125174     -5.980615      9.712421
  H       0.478989     -5.271948      9.966822
  H       1.521964     -5.074989      7.160574
  H       1.533522     -3.751449      8.343439
  H       0.819426     -3.496562      6.730951
  H      -0.389472     -5.938587      6.305164
  H      -1.370662     -4.482846      6.159334
  H      -3.356382     -5.591311      8.746021
  H      -3.806922     -4.559032      7.359408
  H      -4.494195     -6.192814      7.515839
  H      -2.996473     -8.265975      7.272142
  H      -1.225674     -8.033207      7.159270
  H      -2.108519     -7.482454      8.586372
  N      -3.805632     -3.619673      5.373895
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263338407993
  N      -2.843414     -4.106871      2.732742
  C      -2.767861     -4.909438      1.506077
  C      -2.621121     -6.391507      1.803402
  N      -3.619139     -6.828570      2.774630
  C      -4.975594     -6.953036      2.241400
  C      -5.991641     -6.642820      3.329417
  N      -5.741888     -5.349146      3.986230
  Mo     -3.803292     -4.919521      4.320083
  N      -2.872811     -6.336192      5.430783
  C      -2.249272     -7.441941      4.693509
  C      -3.179372     -7.950749      3.604767
  H      -2.026839     -8.292803      5.349751
  H      -1.278831     -7.137768      4.251985
  H      -4.066599     -8.392101      4.080506
  H      -2.690241     -8.738409      2.997378
  H      -6.987798     -6.657677      2.860623
  H      -5.993861     -7.462217      4.073943
  H      -5.087362     -6.223586      1.427762
  H      -5.159076     -7.961105      1.818435
  H      -1.893694     -4.641247      0.898165
  H      -3.652504     -4.740053      0.858819
  H      -1.629535     -6.561437      2.247626
  H      -2.675021     -6.978215      0.863650
  C      -0.262278      1.331366      1.085658
  C      -0.703512     -0.030140      1.627446
  C      -1.525373     -0.910289      0.660658
  C      -2.823354     -0.194630      0.240421
  C      -0.709344     -1.160175     -0.625654
  C      -1.809563     -2.346034      1.217006
  C      -2.367537     -2.652864      2.638013
  C      -1.262417     -2.495169      3.695856
  C      -3.544646     -1.723114      2.957574
  C      -6.306742     -2.898132      0.143783
  C      -6.619670     -3.789804      1.345653
  C      -7.794324     -3.346289      2.246354
  C      -7.569797     -1.918122      2.768672
  C      -9.099991     -3.343605      1.426539
  C      -8.030244     -4.377660      3.386610
  C      -7.001399     -4.736096      4.511152
  C      -7.710970     -5.766734      5.424295
  C      -6.719206     -3.518956      5.389940
  C      -0.580206     -2.664863      9.701429
  C      -1.220982     -3.472180      8.570675
  C      -0.423262     -4.700265      8.062961
  C      -0.182917     -5.701636      9.201393
  C       0.947810     -4.228867      7.540200
  C      -1.136740     -5.323268      6.827955
  C      -2.430924     -6.191108      6.868108
  C      -3.584901     -5.576704      7.673523
  C      -2.168122     -7.575704      7.497397
  H      -1.121528      1.956874      0.804682
  H       0.303206      1.878719      1.853452
  H       0.387344      1.237316      0.204636
  H       0.188958     -0.598386      1.938324
  H      -1.294553      0.138558      2.540389
  H      -3.458530     -0.868646     -0.354395
  H      -3.412326      0.152664      1.097794
  H      -2.595996      0.680870     -0.384836
  H       0.274477     -1.595764     -0.392113
  H      -0.548476     -0.231070     -1.189740
  H      -1.241687     -1.861332     -1.286915
  H      -2.505106     -2.771849      0.478998
  H      -0.863969     -2.905030      1.113401
  H      -0.889851     -1.465601      3.752032
  H      -0.416677     -3.159351      3.461850
  H      -1.654408     -2.772569      4.682718
  H      -3.961384     -1.978900      3.937419
  H      -3.219364     -0.675350      2.991436
  H      -4.330984     -1.819505      2.197514
  H      -5.456810     -3.309692     -0.421413
  H      -7.154566     -2.817429     -0.551811
  H      -6.027720     -1.879911      0.451859
  H      -5.721701     -3.875912      1.973145
  H      -6.840928     -4.810009      0.984474
  H      -7.661569     -1.190482      1.949023
  H      -8.321690     -1.657963      3.528458
  H      -6.576528     -1.791103      3.214904
  H      -9.956344     -3.072109      2.063046
  H      -9.300007     -4.336893      0.994700
  H      -9.053912     -2.615638      0.604176
  H      -8.334012     -5.315584      2.891682
  H      -8.932808     -4.046241      3.928377
  H      -7.011384     -6.117410      6.197380
  H      -8.079591     -6.637546      4.865199
  H      -8.572718     -5.300297      5.922662
  H      -7.673745     -3.046213      5.661517
  H      -6.203087     -3.819599      6.310456
  H      -6.087645     -2.776427      4.896117
  H      -0.411049     -3.278492     10.598733
  H       0.384750     -2.227130      9.408435
  H      -1.240279     -1.835246      9.994018
  H      -1.402576     -2.809163      7.707519
  H      -2.213063     -3.805805      8.903979
  H       0.288630     -6.621543      8.825209
  H      -1.117740     -5.979037      9.708953
  H       0.488316     -5.273387      9.960262
  H       1.527018     -5.080949      7.152648
  H       1.543209     -3.755699      8.333704
  H       0.827409     -3.501429      6.721991
  H      -0.387994     -5.940950      6.300732
  H      -1.365797     -4.483187      6.154956
  H      -3.349586     -5.583788      8.746440
  H      -3.798755     -4.550775      7.360076
  H      -4.491556     -6.181767      7.518382
  H      -2.999694     -8.261046      7.273139
  H      -1.228297     -8.032986      7.159774
  H      -2.109254     -7.478876      8.586680
  N      -3.812591     -3.618257      5.373444
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263355571801
  N      -2.851611     -4.103925      2.737131
  C      -2.782046     -4.903765      1.508401
  C      -2.632961     -6.386476      1.802464
  N      -3.627977     -6.826876      2.775346
  C      -4.984362     -6.956992      2.243426
  C      -5.999686     -6.647439      3.331664
  N      -5.752648     -5.351110      3.984783
  Mo     -3.815628     -4.917519      4.321940
  N      -2.878128     -6.329221      5.432126
  C      -2.252078     -7.432554      4.692835
  C      -3.182708     -7.945998      3.606732
  H      -2.023716     -8.281915      5.348980
  H      -1.284456     -7.124207      4.248066
  H      -4.067567     -8.389885      4.084687
  H      -2.691704     -8.733096      3.000105
  H      -6.996348     -6.665956      2.864441
  H      -5.998652     -7.464978      4.077974
  H      -5.098153     -6.230115      1.427867
  H      -5.165156     -7.966837      1.823525
  H      -1.910734     -4.635085      0.896646
  H      -3.669585     -4.733538      0.865005
  H      -1.639720     -6.555126      2.243445
  H      -2.688467     -6.971427      0.861771
  C      -0.250130      1.334064      1.118213
  C      -0.700313     -0.025253      1.657873
  C      -1.500717     -0.911587      0.678833
  C      -2.791013     -0.199133      0.229735
  C      -0.659063     -1.165921     -0.589890
  C      -1.795497     -2.345392      1.234375
  C      -2.382531     -2.648042      2.644396
  C      -1.300578     -2.478030      3.723540
  C      -3.571450     -1.723840      2.934921
  C      -6.324728     -2.904717      0.138258
  C      -6.633044     -3.796241      1.341643
  C      -7.811312     -3.357350      2.240700
  C      -7.594064     -1.927406      2.761566
  C      -9.116085     -3.361912      1.419173
  C      -8.043840     -4.388136      3.382191
  C      -7.014739     -4.740729      4.508037
  C      -7.721502     -5.771285      5.423415
  C      -6.737241     -3.520659      5.384181
  C      -0.536154     -2.658477      9.678242
  C      -1.189778     -3.465162      8.554289
  C      -0.404693     -4.701853      8.047778
  C      -0.169373     -5.701807      9.188600
  C       0.968945     -4.244730      7.519177
  C      -1.127597     -5.323596      6.817407
  C      -2.427936     -6.182221      6.866529
  C      -3.572223     -5.556370      7.676624
  C      -2.172795     -7.567481      7.497838
  H      -1.103590      1.953301      0.807298
  H       0.290854      1.889996      1.897506
  H       0.425183      1.236395      0.256928
  H       0.186134     -0.590423      1.990606
  H      -1.311722      0.147180      2.556688
  H      -3.415745     -0.878067     -0.370601
  H      -3.395523      0.155227      1.073568
  H      -2.552495      0.671639     -0.397997
  H       0.319565     -1.601710     -0.335609
  H      -0.485781     -0.238415     -1.152958
  H      -1.178809     -1.868362     -1.259611
  H      -2.477153     -2.771855      0.483943
  H      -0.849378     -2.907097      1.152167
  H      -0.932141     -1.446989      3.777618
  H      -0.448423     -3.142121      3.513946
  H      -1.713223     -2.745691      4.704422
  H      -4.010889     -1.982139      3.904229
  H      -3.251167     -0.674809      2.978437
  H      -4.338125     -1.820790      2.155190
  H      -5.468717     -3.308762     -0.423387
  H      -7.171673     -2.835424     -0.559511
  H      -6.057492     -1.882823      0.444474
  H      -5.735503     -3.876277      1.970341
  H      -6.848728     -4.818237      0.982394
  H      -7.688308     -1.201402      1.940706
  H      -8.347762     -1.669073      3.520326
  H      -6.602067     -1.795547      3.209112
  H      -9.974447     -3.095326      2.055207
  H      -9.310142     -4.355974      0.986233
  H      -9.073060     -2.632903      0.597432
  H      -8.344340     -5.327812      2.888328
  H      -8.948006     -4.059502      3.923153
  H      -7.021887     -6.116845      6.198655
  H      -8.086680     -6.645464      4.867329
  H      -8.585280     -5.305765      5.918986
  H      -7.693321     -3.049025      5.651806
  H      -6.223155     -3.818139      6.306866
  H      -6.105588     -2.778392      4.890110
  H      -0.363725     -3.271137     10.575532
  H       0.428823     -2.226685      9.376796
  H      -1.188884     -1.824338      9.974260
  H      -1.370022     -2.803667      7.689742
  H      -2.182674     -3.789419      8.894202
  H       0.292465     -6.627293      8.814016
  H      -1.104830     -5.969442      9.700057
  H       0.508145     -5.276973      9.943752
  H       1.539368     -5.103840      7.134017
  H       1.570429     -3.772623      8.308620
  H       0.853034     -3.519921      6.698076
  H      -0.384888     -5.948044      6.289708
  H      -1.352781     -4.484530      6.141852
  H      -3.331049     -5.564381      8.748306
  H      -3.778978     -4.528869      7.363164
  H      -4.485327     -6.153326      7.526774
  H      -3.008727     -8.247762      7.274371
  H      -1.235815     -8.031237      7.160935
  H      -2.112924     -7.469709      8.587046
  N      -3.833409     -3.613850      5.372410
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263363136254
  N      -2.856520     -4.102259      2.738797
  C      -2.788664     -4.901259      1.509311
  C      -2.637001     -6.383939      1.802490
  N      -3.630465     -6.826609      2.775981
  C      -4.986791     -6.959872      2.244785
  C      -6.002073     -6.650533      3.333016
  N      -5.756133     -5.353075      3.984491
  Mo     -3.820143     -4.917512      4.323195
  N      -2.879883     -6.327219      5.433179
  C      -2.251771     -7.428931      4.692848
  C      -3.182206     -7.944368      3.607595
  H      -2.020418     -8.277799      5.348597
  H      -1.285451     -7.118029      4.247022
  H      -4.065999     -8.389665      4.086322
  H      -2.690036     -8.730969      3.001266
  H      -6.998696     -6.670401      2.865856
  H      -6.000039     -7.467299      4.080065
  H      -5.101743     -6.234269      1.428289
  H      -5.165927     -7.970603      1.826359
  H      -1.918974     -4.631719      0.895706
  H      -3.677569     -4.731712      0.867585
  H      -1.643153     -6.550868      2.242738
  H      -2.692116     -6.968374      0.861484
  C      -0.238686      1.330612      1.126839
  C      -0.696093     -0.026276      1.666239
  C      -1.495767     -0.910930      0.685040
  C      -2.783237     -0.195294      0.232248
  C      -0.651203     -1.166666     -0.581549
  C      -1.795854     -2.344145      1.239020
  C      -2.388199     -2.646209      2.646971
  C      -1.310000     -2.475593      3.729653
  C      -3.578065     -1.721799      2.932707
  C      -6.328499     -2.906774      0.136023
  C      -6.634864     -3.797673      1.340436
  C      -7.815516     -3.361543      2.237994
  C      -7.602387     -1.930582      2.758332
  C      -9.119135     -3.369550      1.414680
  C      -8.047449     -4.392083      3.379604
  C      -7.019129     -4.742978      4.506402
  C      -7.725739     -5.772972      5.422437
  C      -6.743021     -3.521756      5.381302
  C      -0.523325     -2.655514      9.670997
  C      -1.181655     -3.463133      8.550472
  C      -0.399712     -4.701621      8.043629
  C      -0.164928     -5.701337      9.184817
  C       0.974276     -4.247790      7.512951
  C      -1.125307     -5.323100      6.814637
  C      -2.427138     -6.179309      6.866484
  C      -3.568989     -5.550654      7.677865
  C      -2.173911     -7.564885      7.498322
  H      -1.087842      1.950426      0.805806
  H       0.295952      1.888118      1.909478
  H       0.444695      1.229222      0.272241
  H       0.186919     -0.593966      2.003422
  H      -1.310663      0.149820      2.562204
  H      -3.408610     -0.873324     -0.368485
  H      -3.388900      0.161688      1.074271
  H      -2.541263      0.673950     -0.396293
  H       0.325373     -1.605915     -0.325005
  H      -0.473262     -0.239042     -1.142999
  H      -1.171352     -1.866575     -1.253618
  H      -2.476530     -2.768305      0.486356
  H      -0.851280     -2.908958      1.160099
  H      -0.940931     -1.444825      3.783447
  H      -0.457758     -3.140616      3.523709
  H      -1.727276     -2.740917      4.709071
  H      -4.023879     -1.981428      3.898650
  H      -3.256278     -0.673346      2.980276
  H      -4.340349     -1.814753      2.148183
  H      -5.470596     -3.308649     -0.424410
  H      -7.175158     -2.841233     -0.562316
  H      -6.064537     -1.883597      0.440946
  H      -5.737463     -3.874265      1.969599
  H      -6.847003     -4.820962      0.982824
  H      -7.697108     -1.205526      1.936759
  H      -8.357575     -1.673204      3.515919
  H      -6.611340     -1.795941      3.207137
  H      -9.978981     -3.103692      2.048951
  H      -9.310936     -4.364453      0.982534
  H      -9.076287     -2.641547      0.592075
  H      -8.347290     -5.332254      2.886193
  H      -8.952164     -4.063898      3.919999
  H      -7.026353     -6.117542      6.198275
  H      -8.090380     -6.647769      4.866953
  H      -8.589806     -5.307334      5.917355
  H      -7.699543     -3.050028      5.646989
  H      -6.230048     -3.817793      6.305087
  H      -6.110766     -2.780024      4.887315
  H      -0.347736     -3.267099     10.568370
  H       0.440603     -2.224580      9.365109
  H      -1.174177     -1.820449      9.968531
  H      -1.363756     -2.802497      7.685716
  H      -2.173746     -3.785730      8.894308
  H       0.294476     -6.628080      8.810358
  H      -1.100259     -5.966675      9.697672
  H       0.514573     -5.277404      9.938713
  H       1.542473     -5.108213      7.127459
  H       1.577840     -3.776426      8.301269
  H       0.858854     -3.523036      6.691704
  H      -0.384063     -5.949432      6.287109
  H      -1.349844     -4.484610      6.138177
  H      -3.326236     -5.558820      8.749178
  H      -3.774501     -4.522804      7.364462
  H      -4.483399     -6.146024      7.529631
  H      -3.010339     -8.244223      7.274145
  H      -1.237125     -8.029515      7.162038
  H      -2.114830     -7.467402      8.587553
  N      -3.840835     -3.613463      5.372940
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263369508013
  N      -2.861024     -4.100865      2.739724
  C      -2.794231     -4.899349      1.509709
  C      -2.639494     -6.381773      1.802613
  N      -3.631566     -6.826597      2.776496
  C      -4.987943     -6.962058      2.245901
  C      -6.003437     -6.652571      3.334005
  N      -5.757829     -5.354635      3.984762
  Mo     -3.822621     -4.918159      4.324560
  N      -2.880769     -6.327156      5.434106
  C      -2.250847     -7.427259      4.692638
  C      -3.181090     -7.943638      3.607753
  H      -2.017531     -8.276207      5.347620
  H      -1.285336     -7.114269      4.246541
  H      -4.064210     -8.389897      4.086920
  H      -2.688242     -8.729747      3.001346
  H      -6.999832     -6.672749      2.866252
  H      -6.001416     -7.469017      4.081368
  H      -5.103913     -6.237246      1.428856
  H      -5.165864     -7.973383      1.828381
  H      -1.926114     -4.628624      0.894477
  H      -3.684394     -4.730926      0.869575
  H      -1.645240     -6.546774      2.242706
  H      -2.693696     -6.966054      0.861441
  C      -0.225775      1.324190      1.128872
  C      -0.690996     -0.030050      1.668718
  C      -1.496355     -0.910023      0.688061
  C      -2.782063     -0.188463      0.239319
  C      -0.655568     -1.166271     -0.580884
  C      -1.800937     -2.342993      1.239897
  C      -2.391442     -2.645306      2.648564
  C      -1.311377     -2.477570      3.729918
  C      -3.579086     -1.719008      2.936692
  C      -6.326141     -2.908906      0.136085
  C      -6.633141     -3.798822      1.340716
  C      -7.815737     -3.363925      2.236188
  C      -7.605116     -1.932294      2.756067
  C      -9.117920     -3.373444      1.410791
  C      -8.048345     -4.394067      3.377638
  C      -7.021179     -4.744179      4.505455
  C      -7.728273     -5.773531      5.421682
  C      -6.745700     -3.522181      5.379414
  C      -0.520586     -2.652348      9.667710
  C      -1.181708     -3.462184      8.550498
  C      -0.399438     -4.699700      8.041935
  C      -0.162534     -5.699674      9.182349
  C       0.973521     -4.244550      7.509695
  C      -1.125736     -5.321585      6.813610
  C      -2.426672     -6.178783      6.866704
  C      -3.568583     -5.552030      7.679630
  C      -2.171516     -7.564588      7.497864
  H      -1.070801      1.946942      0.802073
  H       0.307061      1.881353      1.913065
  H       0.461791      1.218593      0.277932
  H       0.189132     -0.602571      2.005483
  H      -1.303792      0.150080      2.565145
  H      -3.411823     -0.863239     -0.360419
  H      -3.384228      0.169924      1.083240
  H      -2.538552      0.680174     -0.389364
  H       0.319459     -1.610656     -0.327417
  H      -0.474553     -0.237878     -1.140048
  H      -1.180229     -1.861907     -1.253943
  H      -2.484756     -2.763578      0.488004
  H      -0.858719     -2.911482      1.158881
  H      -0.939342     -1.447897      3.783378
  H      -0.461529     -3.144926      3.522154
  H      -1.729451     -2.741695      4.709159
  H      -4.026961     -1.980124      3.901433
  H      -3.253556     -0.671631      2.987047
  H      -4.341464     -1.806222      2.151242
  H      -5.468285     -3.311772     -0.423683
  H      -7.172299     -2.842661     -0.562636
  H      -6.060975     -1.885974      0.440318
  H      -5.736149     -3.873995      1.970528
  H      -6.843089     -4.822784      0.984211
  H      -7.699071     -1.208050      1.933753
  H      -8.361805     -1.675157      3.512114
  H      -6.614951     -1.795914      3.206333
  H      -9.979029     -3.105844      2.042356
  H      -9.309415     -4.369265      0.980718
  H      -9.073506     -2.647766      0.586374
  H      -8.348055     -5.334445      2.884623
  H      -8.953415     -4.065459      3.917196
  H      -7.029024     -6.118491      6.197487
  H      -8.093293     -6.647997      4.865915
  H      -8.592033     -5.307566      5.916842
  H      -7.702450     -3.050288      5.643973
  H      -6.233147     -3.816917      6.303890
  H      -6.113185     -2.780860      4.885414
  H      -0.340066     -3.262432     10.565022
  H       0.441136     -2.219763      9.357327
  H      -1.171793     -1.818072      9.966820
  H      -1.368401     -2.802490      7.686151
  H      -2.171722     -3.786385      8.898762
  H       0.297416     -6.625797      8.807003
  H      -1.097064     -5.965996      9.696021
  H       0.517515     -5.275557      9.935638
  H       1.541708     -5.103839      7.121737
  H       1.578309     -3.774346      8.297781
  H       0.856274     -3.518354      6.689990
  H      -0.384210     -5.947494      6.285966
  H      -1.351739     -4.483512      6.137117
  H      -3.324523     -5.560399      8.750611
  H      -3.776451     -4.524441      7.367059
  H      -4.482061     -6.149040      7.532493
  H      -3.006845     -8.245074      7.273008
  H      -1.233896     -8.027105      7.160934
  H      -2.112766     -7.468201      8.587262
  N      -3.844188     -3.614302      5.374558
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263372706441
  N      -2.862827     -4.099908      2.740590
  C      -2.795853     -4.898263      1.510466
  C      -2.639924     -6.380486      1.803546
  N      -3.631821     -6.826036      2.777264
  C      -4.987840     -6.962886      2.246114
  C      -6.004147     -6.653540      3.333592
  N      -5.759241     -5.355460      3.984241
  Mo     -3.824531     -4.917873      4.325340
  N      -2.881979     -6.326095      5.435327
  C      -2.251058     -7.425554      4.693564
  C      -3.180897     -7.942685      3.608770
  H      -2.016882     -8.274431      5.348404
  H      -1.285866     -7.111520      4.247508
  H      -4.063927     -8.389069      4.088001
  H      -2.687720     -8.728796      3.002604
  H      -7.000187     -6.674172      2.865094
  H      -6.002305     -7.469782      4.081179
  H      -5.104353     -6.238499      1.428742
  H      -5.164582     -7.974520      1.828911
  H      -1.927931     -4.627067      0.895151
  H      -3.686210     -4.730290      0.870573
  H      -1.645637     -6.544773      2.243846
  H      -2.693508     -6.964881      0.862397
  C      -0.220674      1.322513      1.130746
  C      -0.690505     -0.029925      1.671375
  C      -1.496088     -0.909026      0.690132
  C      -2.780880     -0.186165      0.240937
  C      -0.654725     -1.165643     -0.578403
  C      -1.802504     -2.341831      1.241369
  C      -2.394084     -2.644026      2.649525
  C      -1.315483     -2.475521      3.732289
  C      -3.582743     -1.718561      2.936244
  C      -6.325738     -2.911604      0.134945
  C      -6.634075     -3.800980      1.339664
  C      -7.816295     -3.365241      2.234964
  C      -7.605043     -1.933678      2.754757
  C      -9.118343     -3.374016      1.409518
  C      -8.049591     -4.395323      3.376261
  C      -7.022937     -4.745447      4.504456
  C      -7.730103     -5.775370      5.419903
  C      -6.748348     -3.523743      5.379072
  C      -0.514745     -2.651905      9.665084
  C      -1.177920     -3.461883      8.549247
  C      -0.397239     -4.700218      8.040313
  C      -0.160266     -5.699937      9.180843
  C       0.975571     -4.246353      7.506696
  C      -1.125195     -5.321899      6.812926
  C      -2.427053     -6.177356      6.867483
  C      -3.567650     -5.548650      7.680659
  C      -2.173442     -7.563284      7.499307
  H      -1.063107      1.945796      0.798021
  H       0.308792      1.880767      1.916478
  H       0.471267      1.214099      0.283630
  H       0.187768     -0.604042      2.010354
  H      -1.304320      0.152785      2.566679
  H      -3.410937     -0.860009     -0.359495
  H      -3.383048      0.172190      1.084860
  H      -2.536477      0.682403     -0.387404
  H       0.319699     -1.611024     -0.324401
  H      -0.472525     -0.237180     -1.137049
  H      -1.179634     -1.860525     -1.252133
  H      -2.486075     -2.761718      0.488876
  H      -0.860720     -2.911177      1.161094
  H      -0.942145     -1.446337      3.784582
  H      -0.466516     -3.144675      3.527028
  H      -1.736214     -2.737313      4.710865
  H      -4.032758     -1.981389      3.899579
  H      -3.257763     -0.671060      2.988379
  H      -4.343428     -1.804890      2.148976
  H      -5.469412     -3.316797     -0.425464
  H      -7.171987     -2.842669     -0.563444
  H      -6.057335     -1.889350      0.439056
  H      -5.736976     -3.877151      1.969331
  H      -6.844903     -4.824889      0.983147
  H      -7.697948     -1.209497      1.932328
  H      -8.362178     -1.676190      3.510161
  H      -6.615092     -1.797607      3.205537
  H      -9.979352     -3.104789      2.040433
  H      -9.311006     -4.370096      0.980602
  H      -9.072946     -2.649488      0.584221
  H      -8.348994     -5.335711      2.883186
  H      -8.954883     -4.066612      3.915286
  H      -7.030816     -6.120834      6.195403
  H      -8.094965     -6.649360      4.863303
  H      -8.593904     -5.310013      5.915468
  H      -7.705525     -3.052970      5.644103
  H      -6.235275     -3.818331      6.303260
  H      -6.116721     -2.781383      4.885502
  H      -0.333562     -3.261343     10.562654
  H       0.446948     -2.220374      9.353149
  H      -1.164942     -1.816832      9.964221
  H      -1.365331     -2.802536      7.684830
  H      -2.167690     -3.785119      8.899129
  H       0.299349     -6.626246      8.805524
  H      -1.094652     -5.965783      9.694937
  H       0.520301     -5.275904      9.933704
  H       1.542460     -5.105983      7.117645
  H       1.581853     -3.777376      8.294364
  H       0.858062     -3.519621      6.687527
  H      -0.384814     -5.949077      6.285243
  H      -1.350663     -4.483969      6.136093
  H      -3.322505     -5.555667      8.751412
  H      -3.775087     -4.521439      7.366843
  H      -4.481562     -6.145454      7.535411
  H      -3.008937     -8.243269      7.273686
  H      -1.235844     -8.026288      7.163085
  H      -2.115686     -7.466869      8.588708
  N      -3.847910     -3.613935      5.374929
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5658556-BcsW/orca E -5660.263374361210
  N      -2.863714     -4.099378      2.740288
  C      -2.796719     -4.897844      1.510260
  C      -2.639636     -6.379891      1.803472
  N      -3.631238     -6.825752      2.777302
  C      -4.987311     -6.962902      2.246222
  C      -6.003855     -6.653572      3.333660
  N      -5.759152     -5.355513      3.984287
  Mo     -3.824500     -4.917728      4.325585
  N      -2.881742     -6.326179      5.435376
  C      -2.250488     -7.425231      4.693317
  C      -3.180268     -7.942515      3.608563
  H      -2.016069     -8.274241      5.347920
  H      -1.285409     -7.110683      4.247439
  H      -4.063200     -8.388974      4.087839
  H      -2.687133     -8.728483      3.002177
  H      -6.999846     -6.674428      2.864981
  H      -6.001998     -7.469728      4.081392
  H      -5.104410     -6.238524      1.428899
  H      -5.163792     -7.974579      1.828983
  H      -1.929357     -4.625839      0.894529
  H      -3.687618     -4.730545      0.871041
  H      -1.645179     -6.543645      2.243632
  H      -2.693094     -6.964585      0.862468
  C      -0.214790      1.319486      1.128578
  C      -0.688730     -0.031232      1.670151
  C      -1.497804     -0.908078      0.689858
  C      -2.782663     -0.182957      0.244856
  C      -0.659784     -1.164535     -0.580829
  C      -1.804769     -2.341106      1.240452
  C      -2.393755     -2.643787      2.649427
  C      -1.313326     -2.477180      3.730772
  C      -3.581097     -1.717588      2.939055
  C      -6.324225     -2.912153      0.135754
  C      -6.633927     -3.801612      1.339848
  C      -7.816275     -3.365720      2.234435
  C      -7.605625     -1.933968      2.753599
  C      -9.118082     -3.375167      1.408700
  C      -8.049550     -4.395530      3.376095
  C      -7.022726     -4.745258      4.504401
  C      -7.729846     -5.775020      5.420113
  C      -6.748221     -3.523274      5.378635
  C      -0.516938     -2.651338      9.665700
  C      -1.179754     -3.461955      8.550132
  C      -0.398207     -4.699627      8.040826
  C      -0.160591     -5.699439      9.181064
  C       0.974147     -4.244524      7.507271
  C      -1.125714     -5.321586      6.813403
  C      -2.427011     -6.177860      6.867671
  C      -3.567999     -5.550467      7.681198
  C      -2.172264     -7.563813      7.499033
  H      -1.055135      1.944536      0.793643
  H       0.314671      1.877253      1.914582
  H       0.478333      1.208452      0.282841
  H       0.188143     -0.607943      2.008506
  H      -1.300986      0.153640      2.566041
  H      -3.414914     -0.854939     -0.355310
  H      -3.382170      0.174523      1.090938
  H      -2.538790      0.686424     -0.382542
  H       0.314692     -1.611231     -0.329413
  H      -0.477943     -0.235714     -1.139038
  H      -1.187062     -1.858256     -1.253898
  H      -2.490061     -2.759945      0.488950
  H      -0.863468     -2.910969      1.157851
  H      -0.937556     -1.448890      3.782594
  H      -0.466402     -3.148656      3.524753
  H      -1.733959     -2.738127      4.709601
  H      -4.030185     -1.981979      3.902438
  H      -3.255088     -0.670457      2.992515
  H      -4.342812     -1.802134      2.152491
  H      -5.469082     -3.319073     -0.425034
  H      -7.170308     -2.840485     -0.562701
  H      -6.053362     -1.890779      0.440441
  H      -5.737101     -3.878351      1.970015
  H      -6.844777     -4.825308      0.982745
  H      -7.698442     -1.210194      1.930775
  H      -8.363336     -1.676654      3.508450
  H      -6.615882     -1.797153      3.204623
  H      -9.979241     -3.104871      2.038927
  H      -9.310915     -4.371803      0.981310
  H      -9.072307     -2.651971      0.582299
  H      -8.348287     -5.336159      2.883215
  H      -8.955054     -4.066966      3.914786
  H      -7.030158     -6.120864      6.195149
  H      -8.095151     -6.648749      4.863402
  H      -8.593333     -5.309641      5.916273
  H      -7.705563     -3.053010      5.644180
  H      -6.234381     -3.817249      6.302584
  H      -6.117394     -2.780541      4.884499
  H      -0.334970     -3.260424     10.563327
  H       0.444351     -2.219063      9.353517
  H      -1.167912     -1.816826      9.964728
  H      -1.368157     -2.802824      7.685772
  H      -2.169122     -3.785983      8.900391
  H       0.300508     -6.624949      8.805548
  H      -1.094898     -5.966680      9.694530
  H       0.519029     -5.274875      9.934459
  H       1.541220     -5.103469      7.116990
  H       1.580535     -3.776462      8.295390
  H       0.856056     -3.516885      6.689024
  H      -0.385011     -5.948275      6.285657
  H      -1.351596     -4.483550      6.136777
  H      -3.322301     -5.556906      8.751767
  H      -3.776888     -4.523669      7.367219
  H      -4.481122     -6.148547      7.536697
  H      -3.007257     -8.244420      7.273150
  H      -1.234355     -8.025818      7.162425
  H      -2.114462     -7.467718      8.588518
  N      -3.847523     -3.614151      5.375772
