110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658566-iKOS/orca E -5715.293720698794
  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
  N      -5.829976     -1.685213      4.826341
  H      -6.660479     -1.554825      4.238175
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658566-iKOS/orca E -5715.340636538265
  N      -3.646792     -3.213607      2.114528
  C      -3.750557     -4.114148      0.997273
  C      -3.006273     -5.429658      1.306095
  N      -3.578917     -5.995284      2.529513
  C      -4.824886     -6.680464      2.236408
  C      -5.669690     -6.666642      3.482396
  N      -5.773045     -5.320974      4.015976
  Mo     -3.995808     -4.296171      3.875926
  N      -2.706678     -5.349900      5.050066
  C      -1.823526     -6.129732      4.215461
  C      -2.650869     -6.910220      3.199408
  H      -1.220071     -6.852641      4.778103
  H      -1.104224     -5.484368      3.675643
  H      -3.233285     -7.654179      3.750125
  H      -2.011038     -7.435769      2.474034
  H      -6.646015     -7.091730      3.213996
  H      -5.225057     -7.345494      4.235372
  H      -5.358353     -6.132125      1.457189
  H      -4.640962     -7.705793      1.878311
  H      -3.379587     -3.709082      0.047535
  H      -4.812278     -4.339944      0.840282
  H      -1.952537     -5.198102      1.492218
  H      -3.066661     -6.145173      0.469235
  C       1.630426     -0.109159      1.616372
  C       0.416469     -1.011236      1.840637
  C      -0.546758     -1.141018      0.646835
  C      -1.117724      0.233943      0.270434
  C       0.219061     -1.672953     -0.578998
  C      -1.671246     -2.188164      0.896156
  C      -2.540634     -2.241162      2.181884
  C      -1.707100     -2.671727      3.408495
  C      -3.195908     -0.863278      2.416326
  C      -7.646706     -2.488409      1.022255
  C      -7.433307     -3.729234      1.887076
  C      -8.676408     -4.244575      2.633743
  C      -9.421006     -3.102557      3.339974
  C      -9.662620     -4.864633      1.625374
  C      -8.291982     -5.392659      3.604348
  C      -7.117773     -5.284014      4.637654
  C      -7.263577     -6.490984      5.605851
  C      -7.364049     -4.065240      5.495686
  C      -0.350457     -2.738254      9.981285
  C      -1.053286     -3.315617      8.751570
  C      -0.452439     -4.618564      8.181999
  C      -0.657462     -5.773806      9.166497
  C       1.061281     -4.434131      7.973030
  C      -1.025100     -4.930253      6.772785
  C      -2.467813     -5.452928      6.486142
  C      -3.544124     -4.612302      7.177843
  C      -2.668614     -6.921181      6.933846
  H       1.329392      0.906664      1.362201
  H       2.221188     -0.064915      2.533032
  H       2.273543     -0.491878      0.824607
  H       0.779966     -2.008964      2.107795
  H      -0.138814     -0.617724      2.695163
  H      -1.938483      0.127305     -0.440351
  H      -1.482728      0.774174      1.141313
  H      -0.348338      0.843086     -0.204686
  H       0.746896     -2.598006     -0.338485
  H       0.947164     -0.944676     -0.934187
  H      -0.473159     -1.878583     -1.397542
  H      -2.359638     -2.062654      0.053345
  H      -1.204960     -3.174743      0.789316
  H      -1.375168     -1.835694      4.026143
  H      -0.827695     -3.239478      3.103389
  H      -2.356173     -3.337073      4.013748
  H      -4.057403     -0.983420      3.069726
  H      -2.503735     -0.148720      2.860621
  H      -3.562144     -0.465383      1.470242
  H      -6.712947     -2.231745      0.518372
  H      -8.407006     -2.654580      0.257804
  H      -7.943863     -1.631542      1.625916
  H      -6.637995     -3.519734      2.611027
  H      -7.079257     -4.543185      1.243512
  H      -9.971272     -2.508256      2.609645
  H     -10.143693     -3.502568      4.052350
  H      -8.743445     -2.437630      3.869589
  H     -10.531392     -5.272855      2.145273
  H      -9.192022     -5.672814      1.062101
  H     -10.017086     -4.117461      0.915024
  H      -8.092981     -6.269474      2.980048
  H      -9.188277     -5.630629      4.187194
  H      -6.376595     -6.558905      6.238075
  H      -7.379340     -7.434693      5.072338
  H      -8.136020     -6.355196      6.244903
  H      -8.412246     -4.030735      5.790861
  H      -6.757933     -4.112414      6.399082
  H      -7.125100     -3.197502      4.929183
  H      -0.283589     -3.474278     10.782454
  H       0.653531     -2.386996      9.745376
  H      -0.921192     -1.886925     10.356324
  H      -1.042894     -2.554620      7.963296
  H      -2.093522     -3.500229      9.024261
  H      -0.366304     -6.721004      8.711929
  H      -1.696934     -5.842916      9.485012
  H      -0.042707     -5.627929     10.055545
  H       1.496197     -5.330020      7.526114
  H       1.569736     -4.257484      8.919940
  H       1.260176     -3.591466      7.308181
  H      -0.345362     -5.663015      6.325271
  H      -0.924460     -4.012657      6.178634
  H      -3.661213     -4.895704      8.222676
  H      -3.291557     -3.555963      7.121690
  H      -4.482365     -4.793077      6.649085
  H      -3.563635     -7.309491      6.442518
  H      -1.824991     -7.556414      6.662815
  H      -2.812143     -6.994169      8.009042
  N      -4.994576     -2.556750      4.524625
  N      -5.561945     -1.511839      4.877115
  H      -6.399881     -1.310974      4.309704
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658566-iKOS/orca E -5715.369713282206
  N      -3.628041     -3.244440      2.111512
  C      -3.729826     -4.131156      0.968548
  C      -2.962716     -5.430503      1.256876
  N      -3.534839     -6.018669      2.487215
  C      -4.786389     -6.715862      2.181683
  C      -5.620721     -6.721701      3.429756
  N      -5.744200     -5.366807      3.988684
  Mo     -3.971625     -4.331136      3.866670
  N      -2.689411     -5.382994      5.021610
  C      -1.778690     -6.153795      4.184569
  C      -2.589907     -6.938707      3.161455
  H      -1.171269     -6.868721      4.755905
  H      -1.059523     -5.497212      3.657056
  H      -3.170791     -7.694062      3.703978
  H      -1.943569     -7.453586      2.432628
  H      -6.589130     -7.156184      3.161507
  H      -5.166238     -7.404641      4.173452
  H      -5.328039     -6.164793      1.404248
  H      -4.588700     -7.735230      1.811567
  H      -3.368514     -3.701828      0.025007
  H      -4.792437     -4.369794      0.809016
  H      -1.908057     -5.187266      1.443318
  H      -3.015397     -6.140751      0.413684
  C       1.637174     -0.107014      1.575968
  C       0.425162     -1.014843      1.809517
  C      -0.550999     -1.147941      0.620937
  C      -1.131933      0.229095      0.249667
  C       0.204078     -1.681210     -0.613870
  C      -1.669894     -2.202179      0.880838
  C      -2.521178     -2.249016      2.177648
  C      -1.672425     -2.673032      3.400540
  C      -3.180575     -0.871305      2.416377
  C      -7.672837     -2.440475      1.043199
  C      -7.454819     -3.693815      1.895029
  C      -8.684830     -4.203342      2.677067
  C      -9.390808     -3.051372      3.417027
  C      -9.708836     -4.801757      1.690747
  C      -8.295531     -5.374298      3.629263
  C      -7.096564     -5.308883      4.646045
  C      -7.246640     -6.522598      5.610539
  C      -7.298215     -4.089646      5.531477
  C      -0.477151     -2.698674      9.992999
  C      -1.145648     -3.295567      8.749380
  C      -0.511350     -4.596170      8.199836
  C      -0.719440     -5.750768      9.191821
  C       1.005364     -4.389692      8.016813
  C      -1.049654     -4.925644      6.778334
  C      -2.481262     -5.470065      6.473828
  C      -3.587740     -4.630524      7.134416
  C      -2.669529     -6.939900      6.924661
  H       1.332196      0.915235      1.323170
  H       2.241098     -0.059030      2.490770
  H       2.280109     -0.486874      0.773615
  H       0.794084     -2.017641      2.075913
  H      -0.127396     -0.623418      2.674839
  H      -1.963461      0.121173     -0.458898
  H      -1.494928      0.773824      1.127308
  H      -0.365137      0.845431     -0.233878
  H       0.739600     -2.611205     -0.377822
  H       0.931548     -0.948210     -0.979561
  H      -0.499103     -1.890073     -1.431378
  H      -2.370068     -2.083265      0.040664
  H      -1.197822     -3.191664      0.769241
  H      -1.343104     -1.837359      4.025117
  H      -0.790996     -3.243892      3.089815
  H      -2.304146     -3.348030      4.020567
  H      -4.032295     -0.983312      3.087043
  H      -2.478767     -0.150925      2.849496
  H      -3.562984     -0.474167      1.469048
  H      -6.744711     -2.187763      0.512693
  H      -8.459321     -2.586462      0.292443
  H      -7.944325     -1.577785      1.663148
  H      -6.635923     -3.500628      2.597875
  H      -7.124715     -4.511784      1.234195
  H      -9.953924     -2.435024      2.705821
  H     -10.105049     -3.445978      4.150837
  H      -8.685856     -2.396482      3.939647
  H     -10.574891     -5.204479      2.232971
  H      -9.263151     -5.617255      1.104979
  H     -10.074983     -4.039655      0.992163
  H      -8.137531     -6.250431      2.985411
  H      -9.184694     -5.602292      4.234948
  H      -6.345619     -6.613705      6.231150
  H      -7.398470     -7.469138      5.081070
  H      -8.107710     -6.363227      6.268368
  H      -8.342487     -4.043566      5.855300
  H      -6.666779     -4.151423      6.426139
  H      -7.065262     -3.199533      4.975875
  H      -0.415027     -3.430881     10.807609
  H       0.532971     -2.331841      9.778206
  H      -1.069287     -1.848542     10.354341
  H      -1.132227     -2.537285      7.950494
  H      -2.194965     -3.494201      8.999339
  H      -0.401815     -6.704394      8.751569
  H      -1.770172     -5.837625      9.493860
  H      -0.123016     -5.587666     10.097560
  H       1.465487     -5.287432      7.582696
  H       1.496343     -4.196232      8.976884
  H       1.207886     -3.543784      7.345361
  H      -0.346723     -5.654674      6.347171
  H      -0.948221     -4.006944      6.177450
  H      -3.719690     -4.900753      8.186212
  H      -3.356481     -3.562552      7.068885
  H      -4.526524     -4.827915      6.599108
  H      -3.555347     -7.351354      6.421625
  H      -1.806775     -7.568532      6.672780
  H      -2.829459     -7.004545      8.003501
  N      -4.878606     -2.660010      4.592027
  N      -5.397826     -1.632614      4.970647
  H      -6.253796     -1.371556      4.432007
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658566-iKOS/orca E -5715.390231118765
  N      -3.629019     -3.265878      2.125259
  C      -3.733943     -4.140151      0.961630
  C      -2.954319     -5.430392      1.230150
  N      -3.524913     -6.032744      2.464802
  C      -4.787082     -6.732165      2.151153
  C      -5.614648     -6.747595      3.402288
  N      -5.733019     -5.388150      3.975111
  Mo     -3.969328     -4.352271      3.873089
  N      -2.694577     -5.400413      5.005894
  C      -1.767541     -6.168678      4.167147
  C      -2.570010     -6.957564      3.141315
  H      -1.158771     -6.875813      4.748462
  H      -1.048818     -5.505472      3.648865
  H      -3.152248     -7.718114      3.677314
  H      -1.922723     -7.466617      2.409020
  H      -6.589583     -7.175592      3.140164
  H      -5.161612     -7.435960      4.141240
  H      -5.328090     -6.173431      1.376502
  H      -4.587353     -7.747352      1.770292
  H      -3.382454     -3.691293      0.024146
  H      -4.797501     -4.381771      0.803571
  H      -1.898879     -5.185223      1.416196
  H      -3.005702     -6.136353      0.382966
  C       1.628382     -0.096555      1.547189
  C       0.421087     -1.008639      1.793488
  C      -0.567206     -1.146075      0.612721
  C      -1.155746      0.230839      0.245361
  C       0.177540     -1.679585     -0.629160
  C      -1.681148     -2.206268      0.883026
  C      -2.518239     -2.251710      2.187930
  C      -1.657819     -2.668470      3.405710
  C      -3.182411     -0.878624      2.434535
  C      -7.655597     -2.449181      1.020059
  C      -7.437082     -3.694571      1.885004
  C      -8.664437     -4.186010      2.687015
  C      -9.349574     -3.015791      3.422424
  C      -9.703596     -4.785985      1.717366
  C      -8.280153     -5.354652      3.647213
  C      -7.079442     -5.302430      4.656317
  C      -7.234333     -6.514058      5.619334
  C      -7.246458     -4.073793      5.547935
  C      -0.537745     -2.684579      9.994496
  C      -1.196071     -3.287842      8.747517
  C      -0.547103     -4.585410      8.202120
  C      -0.749203     -5.740823      9.197507
  C       0.969156     -4.365601      8.023782
  C      -1.075496     -4.921988      6.776480
  C      -2.501036     -5.478721      6.470033
  C      -3.619593     -4.645661      7.121294
  C      -2.678860     -6.949303      6.916352
  H       1.319775      0.928139      1.295254
  H       2.245303     -0.043009      2.456076
  H       2.267617     -0.473507      0.736399
  H       0.794876     -2.012839      2.059046
  H      -0.125693     -0.619212      2.666699
  H      -1.995114      0.121700     -0.458504
  H      -1.514966      0.779854      1.125500
  H      -0.393084      0.850946     -0.245879
  H       0.719131     -2.610879     -0.397899
  H       0.902136     -0.944217     -1.004325
  H      -0.533436     -1.891612     -1.443191
  H      -2.388822     -2.091731      0.046399
  H      -1.204217     -3.195183      0.766178
  H      -1.330487     -1.833114      4.033894
  H      -0.776320     -3.240398      3.089580
  H      -2.268390     -3.348756      4.042544
  H      -4.025931     -0.985781      3.119533
  H      -2.474174     -0.156652      2.860250
  H      -3.577130     -0.478642      1.490766
  H      -6.731639     -2.205698      0.473627
  H      -8.453081     -2.594840      0.276742
  H      -7.915753     -1.573532      1.632387
  H      -6.607466     -3.500761      2.577316
  H      -7.117109     -4.525298      1.230211
  H      -9.913347     -2.397037      2.709622
  H     -10.063811     -3.391993      4.170401
  H      -8.632448     -2.359513      3.934494
  H     -10.571587     -5.175621      2.271891
  H      -9.269889     -5.614785      1.135862
  H     -10.071018     -4.027169      1.011267
  H      -8.140752     -6.239359      3.005692
  H      -9.167243     -5.569598      4.264678
  H      -6.327337     -6.619158      6.233605
  H      -7.408671     -7.463354      5.095726
  H      -8.088282     -6.336720      6.286043
  H      -8.287291     -4.016340      5.887893
  H      -6.601413     -4.136890      6.436433
  H      -7.017268     -3.169284      4.998160
  H      -0.472274     -3.415444     10.814343
  H       0.473876     -2.309400      9.786499
  H      -1.136863     -1.836042     10.356034
  H      -1.187110     -2.530360      7.944166
  H      -2.247980     -3.494226      8.990571
  H      -0.419923     -6.696924      8.763428
  H      -1.802538     -5.839915      9.498543
  H      -0.157410     -5.569481     10.107998
  H       1.440833     -5.262369      7.592666
  H       1.456815     -4.164014      8.987144
  H       1.169820     -3.517303      7.349570
  H      -0.362474     -5.646958      6.348351
  H      -0.977114     -4.001623      6.174091
  H      -3.750977     -4.914178      8.176253
  H      -3.406395     -3.571266      7.054474
  H      -4.563496     -4.849579      6.593073
  H      -3.560333     -7.374655      6.411490
  H      -1.806268     -7.570952      6.668714
  H      -2.841975     -7.012970      7.997297
  N      -4.763649     -2.773536      4.668361
  N      -5.236629     -1.754383      5.083732
  H      -6.103635     -1.423914      4.592690
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658566-iKOS/orca E -5715.403470021979
  N      -3.630904     -3.291650      2.141142
  C      -3.733632     -4.156123      0.963742
  C      -2.945132     -5.439211      1.222106
  N      -3.517874     -6.048620      2.456464
  C      -4.783138     -6.750460      2.134973
  C      -5.612180     -6.766818      3.384658
  N      -5.728725     -5.402034      3.955913
  Mo     -3.977813     -4.368005      3.884145
  N      -2.710008     -5.407578      5.005202
  C      -1.768614     -6.172028      4.169293
  C      -2.558645     -6.969820      3.140827
  H      -1.160286     -6.868569      4.763858
  H      -1.050711     -5.502569      3.659930
  H      -3.142246     -7.733988      3.670646
  H      -1.907026     -7.474082      2.409244
  H      -6.590609     -7.189994      3.126693
  H      -5.165492     -7.454031      4.127669
  H      -5.318291     -6.189670      1.357872
  H      -4.578609     -7.763643      1.751487
  H      -3.387273     -3.690933      0.033027
  H      -4.796343     -4.399373      0.804473
  H      -1.890728     -5.192310      1.412052
  H      -2.991768     -6.144475      0.374134
  C       1.603775     -0.075678      1.534348
  C       0.405193     -0.995310      1.791136
  C      -0.587526     -1.146869      0.614944
  C      -1.188320      0.223431      0.242278
  C       0.155879     -1.682513     -0.626672
  C      -1.692721     -2.215662      0.894611
  C      -2.523723     -2.258234      2.201345
  C      -1.655491     -2.658724      3.418763
  C      -3.204097     -0.895079      2.445749
  C      -7.645320     -2.468798      0.966849
  C      -7.426875     -3.700351      1.850501
  C      -8.649235     -4.167024      2.675981
  C      -9.308425     -2.977341      3.403701
  C      -9.706525     -4.767576      1.727191
  C      -8.272051     -5.328183      3.648042
  C      -7.069654     -5.283104      4.649498
  C      -7.234336     -6.482609      5.622257
  C      -7.209333     -4.039182      5.528286
  C      -0.560659     -2.690734     10.002106
  C      -1.220445     -3.293004      8.756267
  C      -0.560673     -4.580709      8.198216
  C      -0.741396     -5.743870      9.188898
  C       0.951279     -4.342327      8.008358
  C      -1.095898     -4.914811      6.773717
  C      -2.516971     -5.484911      6.477833
  C      -3.638047     -4.668828      7.139827
  C      -2.676118     -6.959497      6.910562
  H       1.288484      0.946677      1.277619
  H       2.227207     -0.010191      2.438788
  H       2.243498     -0.450116      0.721674
  H       0.786311     -1.996032      2.061958
  H      -0.140911     -0.607260      2.666071
  H      -2.029150      0.105061     -0.459576
  H      -1.550905      0.777079      1.119106
  H      -0.431827      0.847948     -0.254318
  H       0.705294     -2.609523     -0.393127
  H       0.874851     -0.944805     -1.010073
  H      -0.556055     -1.904257     -1.438311
  H      -2.401679     -2.111916      0.057543
  H      -1.206628     -3.200742      0.780645
  H      -1.336706     -1.818224      4.045102
  H      -0.770904     -3.227657      3.103618
  H      -2.243126     -3.340527      4.074535
  H      -4.040868     -1.002003      3.142104
  H      -2.498071     -0.165260      2.863193
  H      -3.609703     -0.500003      1.503994
  H      -6.727546     -2.240413      0.402603
  H      -8.453842     -2.617457      0.235000
  H      -7.891042     -1.578671      1.565405
  H      -6.585809     -3.504078      2.529034
  H      -7.120246     -4.545935      1.207133
  H      -9.871395     -2.357522      2.690207
  H     -10.020185     -3.331246      4.166088
  H      -8.577152     -2.323289      3.900875
  H     -10.574339     -5.138733      2.295910
  H      -9.289590     -5.610872      1.153009
  H     -10.073796     -4.014814      1.013435
  H      -8.154658     -6.224156      3.017203
  H      -9.157378     -5.523004      4.276279
  H      -6.326281     -6.596310      6.234376
  H      -7.428323     -7.435785      5.111507
  H      -8.082364     -6.284095      6.292091
  H      -8.247040     -3.971075      5.878554
  H      -6.555479     -4.091482      6.411042
  H      -6.986887     -3.130510      4.973368
  H      -0.481097     -3.424546     10.819176
  H       0.446976     -2.303850      9.792262
  H      -1.164217     -1.849605     10.375441
  H      -1.227119     -2.531808      7.955468
  H      -2.269786     -3.511284      9.002411
  H      -0.403405     -6.695584      8.749886
  H      -1.791164     -5.859871      9.499328
  H      -0.145148     -5.570062     10.096826
  H       1.430767     -5.231683      7.568824
  H       1.445708     -4.138737      8.968647
  H       1.138612     -3.487917      7.336724
  H      -0.377776     -5.629461      6.335393
  H      -1.010333     -3.989227      6.176871
  H      -3.751130     -4.943897      8.196134
  H      -3.447375     -3.589727      7.076287
  H      -4.590321     -4.881250      6.631204
  H      -3.556992     -7.394800      6.412118
  H      -1.797490     -7.569239      6.652131
  H      -2.828588     -7.031946      7.993253
  N      -4.664870     -2.880164      4.738198
  N      -5.098165     -1.858484      5.206176
  H      -5.963439     -1.463993      4.768917
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658566-iKOS/orca E -5715.411412515591
  N      -3.638600     -3.313292      2.170638
  C      -3.752388     -4.166987      0.984595
  C      -2.967047     -5.452409      1.233109
  N      -3.538080     -6.061250      2.468610
  C      -4.807234     -6.761288      2.154261
  C      -5.635309     -6.763688      3.405815
  N      -5.742079     -5.390393      3.955156
  Mo     -3.998714     -4.370011      3.913321
  N      -2.733509     -5.411195      5.021238
  C      -1.789771     -6.173317      4.181932
  C      -2.577451     -6.977178      3.156638
  H      -1.182226     -6.862856      4.784346
  H      -1.073162     -5.501116      3.675810
  H      -3.160792     -7.741925      3.685601
  H      -1.927063     -7.479881      2.422956
  H      -6.620687     -7.177874      3.157223
  H      -5.198342     -7.443815      4.160345
  H      -5.338345     -6.203380      1.373076
  H      -4.604413     -7.776940      1.776312
  H      -3.410592     -3.689911      0.059049
  H      -4.816802     -4.402428      0.830216
  H      -1.911313     -5.211324      1.421068
  H      -3.019179     -6.158527      0.386249
  C       1.565439     -0.045334      1.536104
  C       0.377926     -0.975181      1.800933
  C      -0.621507     -1.136348      0.632006
  C      -1.237999      0.227055      0.262859
  C       0.118220     -1.666298     -0.613698
  C      -1.715455     -2.216076      0.918276
  C      -2.540089     -2.262388      2.227090
  C      -1.659031     -2.648026      3.440694
  C      -3.243651     -0.914127      2.473419
  C      -7.600371     -2.547723      0.847850
  C      -7.396348     -3.740422      1.784636
  C      -8.627418     -4.164946      2.619422
  C      -9.278065     -2.943217      3.298563
  C      -9.684969     -4.788361      1.686526
  C      -8.269168     -5.294797      3.633314
  C      -7.078786     -5.230696      4.644074
  C      -7.261529     -6.401333      5.645324
  C      -7.199576     -3.956017      5.478955
  C      -0.523273     -2.727671     10.015905
  C      -1.199833     -3.318872      8.775316
  C      -0.538456     -4.591844      8.185953
  C      -0.684118     -5.769805      9.163660
  C       0.965597     -4.333128      7.966068
  C      -1.100366     -4.912704      6.768486
  C      -2.521375     -5.493837      6.497533
  C      -3.634694     -4.698645      7.187734
  C      -2.657016     -6.975038      6.910661
  H       1.240974      0.974419      1.281485
  H       2.196074      0.027118      2.434687
  H       2.203109     -0.411919      0.718584
  H       0.768191     -1.972253      2.070712
  H      -0.165365     -0.594644      2.680392
  H      -2.080070      0.101140     -0.435701
  H      -1.603429      0.777736      1.140075
  H      -0.490611      0.860144     -0.236045
  H       0.676167     -2.588775     -0.384205
  H       0.829199     -0.924023     -1.002303
  H      -0.595924     -1.893449     -1.421454
  H      -2.425402     -2.120144      0.081972
  H      -1.219360     -3.195459      0.803604
  H      -1.346553     -1.800217      4.060356
  H      -0.772986     -3.213488      3.124120
  H      -2.222879     -3.325836      4.119470
  H      -4.066867     -1.029463      3.186801
  H      -2.543581     -0.171786      2.878352
  H      -3.668451     -0.527253      1.537293
  H      -6.678504     -2.347367      0.280343
  H      -8.404013     -2.721429      0.116524
  H      -7.845867     -1.631031      1.404253
  H      -6.558468     -3.521744      2.460919
  H      -7.086946     -4.614595      1.182268
  H      -9.827342     -2.341574      2.559753
  H     -10.000329     -3.260189      4.066930
  H      -8.544958     -2.279909      3.779119
  H     -10.560576     -5.129418      2.261550
  H      -9.273965     -5.656376      1.146655
  H     -10.040529     -4.059267      0.943444
  H      -8.159657     -6.214757      3.036320
  H      -9.162160     -5.459044      4.259620
  H      -6.360710     -6.509671      6.268194
  H      -7.465021     -7.364936      5.158756
  H      -8.111667     -6.176322      6.304016
  H      -8.234620     -3.872905      5.834116
  H      -6.539986     -3.976430      6.357377
  H      -6.984953     -3.060362      4.894866
  H      -0.421227     -3.470325     10.822020
  H       0.477155     -2.329225      9.794794
  H      -1.125658     -1.897177     10.413397
  H      -1.231454     -2.548184      7.984587
  H      -2.242803     -3.549648      9.035174
  H      -0.342788     -6.711712      8.707192
  H      -1.724863     -5.905067      9.494813
  H      -0.072425     -5.600450     10.061783
  H       1.446338     -5.210798      7.505755
  H       1.479081     -4.134030      8.916943
  H       1.128960     -3.468780      7.301491
  H      -0.384118     -5.613000      6.306019
  H      -1.035632     -3.978257      6.183828
  H      -3.710454     -4.979791      8.245723
  H      -3.469490     -3.616185      7.124381
  H      -4.599936     -4.925829      6.713212
  H      -3.545336     -7.414384      6.430400
  H      -1.778958     -7.572509      6.625093
  H      -2.781108     -7.062748      7.995728
  N      -4.587986     -2.933454      4.838952
  N      -4.969701     -1.915128      5.379692
  H      -5.824900     -1.462891      5.000063
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658566-iKOS/orca E -5715.417722252922
  N      -3.635352     -3.338053      2.196525
  C      -3.758599     -4.181127      1.005044
  C      -2.981570     -5.472418      1.247226
  N      -3.552669     -6.078228      2.481176
  C      -4.822724     -6.775889      2.177075
  C      -5.651897     -6.758053      3.429483
  N      -5.751131     -5.376119      3.948774
  Mo     -4.014860     -4.371064      3.938790
  N      -2.750101     -5.417457      5.036715
  C      -1.806603     -6.177196      4.194151
  C      -2.592992     -6.986200      3.173342
  H      -1.199975     -6.861839      4.801467
  H      -1.091404     -5.503360      3.689408
  H      -3.174842     -7.750994      3.703192
  H      -1.943009     -7.488227      2.438798
  H      -6.642348     -7.165853      3.189804
  H      -5.224238     -7.426278      4.199147
  H      -5.350289     -6.224819      1.389522
  H      -4.622222     -7.796034      1.809956
  H      -3.416449     -3.694091      0.085375
  H      -4.824093     -4.407300      0.852453
  H      -1.924653     -5.238618      1.434692
  H      -3.039327     -6.179348      0.401531
  C       1.528932     -0.009630      1.524766
  C       0.355554     -0.951650      1.802110
  C      -0.651263     -1.128836      0.642930
  C      -1.287535      0.224239      0.274264
  C       0.084852     -1.654377     -0.606126
  C      -1.731223     -2.220749      0.939636
  C      -2.550851     -2.270931      2.249999
  C      -1.656441     -2.638769      3.459588
  C      -3.281006     -0.939206      2.495018
  C      -7.575317     -2.607351      0.744748
  C      -7.379823     -3.763566      1.725768
  C      -8.614723     -4.158281      2.566913
  C      -9.259826     -2.916412      3.211425
  C      -9.673728     -4.799569      1.648360
  C      -8.268014     -5.261746      3.611326
  C      -7.084449     -5.179213      4.627519
  C      -7.284990     -6.318843      5.657647
  C      -7.185202     -3.875779      5.410746
  C      -0.500487     -2.766104     10.036297
  C      -1.185885     -3.347480      8.797685
  C      -0.518362     -4.603265      8.180030
  C      -0.631023     -5.796025      9.142070
  C       0.977252     -4.320279      7.937708
  C      -1.100417     -4.911749      6.768090
  C      -2.518864     -5.506908      6.515126
  C      -3.627128     -4.735289      7.230362
  C      -2.632462     -6.994176      6.910487
  H       1.191770      1.005066      1.269809
  H       2.166630      0.073602      2.416496
  H       2.163687     -0.369620      0.703117
  H       0.757818     -1.942583      2.073409
  H      -0.184258     -0.577018      2.685055
  H      -2.130433      0.086000     -0.419570
  H      -1.656288      0.771899      1.150972
  H      -0.552018      0.866511     -0.228913
  H       0.653413     -2.569683     -0.378574
  H       0.785102     -0.906948     -1.001998
  H      -0.631564     -1.890610     -1.408051
  H      -2.441834     -2.135475      0.103765
  H      -1.224162     -3.193855      0.827311
  H      -1.351532     -1.779820      4.067456
  H      -0.767697     -3.197810      3.141891
  H      -2.195826     -3.310107      4.162235
  H      -4.089227     -1.065535      3.224542
  H      -2.591023     -0.180250      2.885211
  H      -3.726036     -0.566027      1.563657
  H      -6.650094     -2.428249      0.176722
  H      -8.373066     -2.806866      0.014803
  H      -7.824328     -1.670934      1.263552
  H      -6.546574     -3.521279      2.400092
  H      -7.064019     -4.658956      1.160451
  H      -9.800680     -2.328693      2.456544
  H      -9.987653     -3.209819      3.982636
  H      -8.526034     -2.247224      3.679959
  H     -10.552792     -5.119006      2.228914
  H      -9.267877     -5.684098      1.133796
  H     -10.022996     -4.089536      0.885462
  H      -8.166755     -6.200888      3.045848
  H      -9.166811     -5.399800      4.235267
  H      -6.391458     -6.420050      6.290377
  H      -7.496539     -7.291060      5.193603
  H      -8.136803     -6.069967      6.304786
  H      -8.216994     -3.772486      5.770071
  H      -6.519775     -3.864293      6.282801
  H      -6.974712     -3.002846      4.787815
  H      -0.379433     -3.517371     10.830519
  H       0.492375     -2.354412      9.809178
  H      -1.105390     -1.948294     10.453665
  H      -1.239546     -2.567281      8.018478
  H      -2.222762     -3.592731      9.065527
  H      -0.282596     -6.725826      8.668583
  H      -1.663122     -5.952324      9.487453
  H      -0.009022     -5.630253     10.032859
  H       1.462719     -5.184201      7.458792
  H       1.504419     -4.124544      8.880920
  H       1.116504     -3.446124      7.282049
  H      -0.383223     -5.595005      6.284844
  H      -1.056650     -3.968545      6.197309
  H      -3.666611     -5.021626      8.288427
  H      -3.487932     -3.650583      7.168303
  H      -4.601691     -4.981861      6.786243
  H      -3.526825     -7.436582      6.446825
  H      -1.756071     -7.580545      6.602441
  H      -2.730951     -7.095169      7.996514
  N      -4.522858     -2.958055      4.947427
  N      -4.848399     -1.960935      5.576675
  H      -5.694074     -1.460725      5.256999
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658566-iKOS/orca E -5715.421872913686
  N      -3.630437     -3.366324      2.226693
  C      -3.771955     -4.201907      1.033703
  C      -3.010362     -5.504004      1.269971
  N      -3.577407     -6.102426      2.506183
  C      -4.850517     -6.795493      2.220969
  C      -5.677991     -6.746595      3.475059
  N      -5.764824     -5.353603      3.957376
  Mo     -4.029178     -4.370236      3.968341
  N      -2.762312     -5.427074      5.055114
  C      -1.825654     -6.190150      4.207639
  C      -2.618244     -7.003626      3.199439
  H      -1.217187     -6.872214      4.814939
  H      -1.113403     -5.518554      3.696375
  H      -3.196667     -7.765528      3.736980
  H      -1.972451     -7.509873      2.463758
  H      -6.673889     -7.147491      3.246375
  H      -5.257689     -7.399326      4.261405
  H      -5.376940     -6.255056      1.425335
  H      -4.658370     -7.823437      1.871211
  H      -3.429425     -3.711672      0.116495
  H      -4.840680     -4.415204      0.887292
  H      -1.949903     -5.281725      1.450289
  H      -3.081770     -6.211790      0.426020
  C       1.485017      0.032724      1.519501
  C       0.328216     -0.926211      1.804624
  C      -0.691323     -1.108534      0.658327
  C      -1.351942      0.237140      0.308887
  C       0.034844     -1.614947     -0.604175
  C      -1.754052     -2.216476      0.959860
  C      -2.562775     -2.282989      2.275697
  C      -1.648200     -2.635813      3.473585
  C      -3.318601     -0.969213      2.532329
  C      -7.527057     -2.687878      0.622052
  C      -7.348709     -3.793563      1.661428
  C      -8.596842     -4.152310      2.496834
  C      -9.246941     -2.886257      3.086456
  C      -9.646203     -4.821310      1.587030
  C      -8.271581     -5.219901      3.583970
  C      -7.101048     -5.115754      4.615525
  C      -7.332988     -6.216359      5.679169
  C      -7.182133     -3.783116      5.341244
  C      -0.451960     -2.809474     10.054762
  C      -1.151267     -3.378703      8.819301
  C      -0.484654     -4.620247      8.173230
  C      -0.567044     -5.825986      9.120673
  C       1.002632     -4.318592      7.905571
  C      -1.090867     -4.916367      6.768608
  C      -2.508068     -5.522000      6.533898
  C      -3.609714     -4.771320      7.275727
  C      -2.605111     -7.013514      6.918126
  H       1.131842      1.044693      1.277214
  H       2.133269      0.117251      2.403003
  H       2.113279     -0.311520      0.686682
  H       0.745428     -1.913577      2.064535
  H      -0.204476     -0.566899      2.697744
  H      -2.199276      0.092296     -0.377482
  H      -1.720310      0.770226      1.194308
  H      -0.632317      0.896072     -0.195060
  H       0.616233     -2.525198     -0.391600
  H       0.721364     -0.856657     -1.002329
  H      -0.688501     -1.852137     -1.399003
  H      -2.469385     -2.134072      0.128318
  H      -1.236251     -3.182623      0.839632
  H      -1.344329     -1.764183      4.064161
  H      -0.758337     -3.186947      3.146882
  H      -2.161540     -3.298810      4.200898
  H      -4.104604     -1.113693      3.283394
  H      -2.638362     -0.192408      2.904527
  H      -3.793332     -0.608601      1.611005
  H      -6.591543     -2.533851      0.064159
  H      -8.309517     -2.925887     -0.112136
  H      -7.788656     -1.728288      1.088916
  H      -6.529720     -3.515155      2.339791
  H      -7.017233     -4.714375      1.149404
  H      -9.771652     -2.322266      2.303159
  H      -9.989316     -3.151596      3.853286
  H      -8.519230     -2.204926      3.544852
  H     -10.534565     -5.115509      2.166015
  H      -9.238441     -5.725521      1.110366
  H      -9.981707     -4.138010      0.794800
  H      -8.173451     -6.181200      3.057755
  H      -9.182155     -5.327203      4.196683
  H      -6.451972     -6.309290      6.329680
  H      -7.550673     -7.198258      5.239904
  H      -8.191288     -5.938727      6.305477
  H      -8.213931     -3.646422      5.689964
  H      -6.523381     -3.747750      6.215980
  H      -6.952967     -2.943143      4.677957
  H      -0.314560     -3.570125     10.836760
  H       0.534983     -2.389198      9.819343
  H      -1.055254     -2.001341     10.491848
  H      -1.224179     -2.588549      8.052106
  H      -2.182631     -3.633798      9.097567
  H      -0.215950     -6.745205      8.629751
  H      -1.590730     -5.998767      9.481210
  H       0.067438     -5.664716     10.003072
  H       1.488258     -5.171407      7.408228
  H       1.545898     -4.126671      8.840013
  H       1.119062     -3.436126      7.257347
  H      -0.375581     -5.585370      6.264343
  H      -1.066462     -3.965292      6.210763
  H      -3.611815     -5.061036      8.333431
  H      -3.493104     -3.685340      7.214838
  H      -4.592801     -5.037494      6.861253
  H      -3.508558     -7.455775      6.473564
  H      -1.734046     -7.595233      6.589766
  H      -2.677555     -7.122193      8.005254
  N      -4.462511     -2.967501      5.044806
  N      -4.728591     -2.006890      5.755126
  H      -5.569033     -1.469347      5.487048
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658566-iKOS/orca E -5715.424563707710
  N      -3.597834     -3.404705      2.242184
  C      -3.745731     -4.234784      1.048183
  C      -3.002768     -5.546346      1.287546
  N      -3.571425     -6.136256      2.525102
  C      -4.843812     -6.832604      2.254555
  C      -5.675523     -6.750745      3.506189
  N      -5.763591     -5.345003      3.945681
  Mo     -4.028461     -4.376940      3.979801
  N      -2.761981     -5.440753      5.067515
  C      -1.821215     -6.200491      4.222067
  C      -2.610386     -7.025321      3.224659
  H      -1.206584     -6.875717      4.830224
  H      -1.115702     -5.525937      3.705501
  H      -3.182773     -7.786653      3.769582
  H      -1.961465     -7.534326      2.493240
  H      -6.671052     -7.157329      3.287652
  H      -5.255274     -7.379234      4.311828
  H      -5.368483     -6.310782      1.445039
  H      -4.654381     -7.869434      1.930348
  H      -3.391616     -3.745107      0.134889
  H      -4.815920     -4.436662      0.896978
  H      -1.939552     -5.334601      1.465252
  H      -3.083133     -6.254843      0.445030
  C       1.465909      0.068574      1.467978
  C       0.326328     -0.903155      1.777056
  C      -0.711723     -1.101668      0.650780
  C      -1.397103      0.233799      0.310694
  C      -0.001489     -1.600333     -0.623744
  C      -1.756025     -2.223434      0.969484
  C      -2.554312     -2.301623      2.291481
  C      -1.625080     -2.637458      3.482638
  C      -3.335254     -1.003778      2.554350
  C      -7.549532     -2.680279      0.563747
  C      -7.356289     -3.760650      1.626224
  C      -8.600591     -4.121184      2.463559
  C      -9.251414     -2.856264      3.055114
  C      -9.651345     -4.793412      1.557476
  C      -8.273384     -5.184795      3.552419
  C      -7.104628     -5.078359      4.587386
  C      -7.358833     -6.158591      5.665067
  C      -7.167358     -3.731537      5.287293
  C      -0.474826     -2.845617     10.097609
  C      -1.165497     -3.406995      8.853901
  C      -0.477472     -4.623723      8.184034
  C      -0.524507     -5.844913      9.113297
  C       0.999965     -4.284491      7.907499
  C      -1.090279     -4.911238      6.780249
  C      -2.496341     -5.541625      6.546876
  C      -3.605704     -4.825185      7.308893
  C      -2.565764     -7.038559      6.918459
  H       1.095824      1.075404      1.230108
  H       2.129049      0.162708      2.339201
  H       2.082551     -0.269866      0.624303
  H       0.759080     -1.884579      2.033457
  H      -0.193676     -0.547729      2.678791
  H      -2.250621      0.076038     -0.364834
  H      -1.762232      0.760052      1.201281
  H      -0.694529      0.904464     -0.201676
  H       0.592328     -2.504430     -0.420551
  H       0.670456     -0.834861     -1.032439
  H      -0.735318     -1.844559     -1.406540
  H      -2.478471     -2.151418      0.142777
  H      -1.227849     -3.184019      0.847677
  H      -1.321916     -1.751019      4.051437
  H      -0.732639     -3.181425      3.151631
  H      -2.118888     -3.291397      4.230146
  H      -4.097195     -1.162437      3.326916
  H      -2.665988     -0.206401      2.902165
  H      -3.840659     -0.662779      1.642008
  H      -6.616057     -2.523754      0.003895
  H      -8.326844     -2.947069     -0.165593
  H      -7.827347     -1.715882      1.010503
  H      -6.545021     -3.453359      2.302456
  H      -7.007374     -4.687377      1.137514
  H      -9.773718     -2.289527      2.272460
  H      -9.995768     -3.125626      3.818335
  H      -8.524128     -2.177473      3.518330
  H     -10.536910     -5.088666      2.139887
  H      -9.243914     -5.697481      1.080209
  H      -9.991187     -4.111798      0.765933
  H      -8.180421     -6.150795      3.034815
  H      -9.185406     -5.285280      4.164193
  H      -6.485931     -6.249594      6.326426
  H      -7.579094     -7.143798      5.234731
  H      -8.221533     -5.867452      6.279026
  H      -8.198592     -3.567407      5.626158
  H      -6.517960     -3.698743      6.167795
  H      -6.912127     -2.909781      4.608780
  H      -0.322866     -3.616679     10.866433
  H       0.504232     -2.404497      9.868028
  H      -1.091863     -2.055715     10.548260
  H      -1.256743     -2.605001      8.101112
  H      -2.191660     -3.685501      9.128914
  H      -0.153476     -6.747420      8.606586
  H      -1.541480     -6.048060      9.476290
  H       0.110361     -5.681231      9.994869
  H       1.500929     -5.119504      7.395704
  H       1.546950     -4.090999      8.839313
  H       1.089307     -3.391846      7.269199
  H      -0.365035     -5.556437      6.259821
  H      -1.090840     -3.950803      6.238409
  H      -3.576375     -5.118886      8.365071
  H      -3.520819     -3.737288      7.253076
  H      -4.588552     -5.120732      6.913567
  H      -3.471245     -7.487709      6.485603
  H      -1.692788     -7.608239      6.575551
  H      -2.619765     -7.155888      8.005643
  N      -4.424389     -2.975904      5.085975
  N      -4.655289     -2.046886      5.847580
  H      -5.491711     -1.486411      5.603902
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5658566-iKOS/orca E 38261.068488126148
  N      -3.563678     -3.438058      2.269643
  C      -3.711267     -4.260149      1.073850
  C      -2.983516     -5.578567      1.316584
  N      -3.559347     -6.165134      2.548619
  C      -4.828525     -6.864123      2.285666
  C      -5.670939     -6.751582      3.530751
  N      -5.763844     -5.335230      3.931423
  Mo     -4.033450     -4.378315      3.995501
  N      -2.762519     -5.449711      5.084511
  C      -1.816907     -6.205108      4.242756
  C      -2.599160     -7.041012      3.255705
  H      -1.196995     -6.874844      4.851079
  H      -1.117179     -5.527434      3.722220
  H      -3.164608     -7.803864      3.806166
  H      -1.943287     -7.550842      2.530385
  H      -6.664494     -7.163412      3.316466
  H      -5.253032     -7.357972      4.354640
  H      -5.349360     -6.360153      1.461346
  H      -4.640357     -7.908984      1.986237
  H      -3.343036     -3.768119      0.166670
  H      -4.781367     -4.455576      0.913251
  H      -1.919523     -5.372722      1.498999
  H      -3.064971     -6.284625      0.472158
  C       1.444518      0.109606      1.398396
  C       0.324138     -0.873031      1.743839
  C      -0.734468     -1.100522      0.642306
  C      -1.445560      0.220859      0.298704
  C      -0.042382     -1.605138     -0.640000
  C      -1.760233     -2.232925      0.990655
  C      -2.548144     -2.315821      2.319792
  C      -1.605578     -2.627079      3.506002
  C      -3.355186     -1.032782      2.582443
  C      -7.575315     -2.669272      0.503064
  C      -7.369374     -3.731538      1.581191
  C      -8.608999     -4.090846      2.421413
  C      -9.256504     -2.825176      3.015968
  C      -9.663694     -4.764692      1.520508
  C      -8.282126     -5.149027      3.513368
  C      -7.114055     -5.041675      4.552045
  C      -7.391565     -6.102874      5.641297
  C      -7.159990     -3.680389      5.226263
  C      -0.484126     -2.888217     10.143957
  C      -1.170233     -3.441313      8.893828
  C      -0.463821     -4.632624      8.197419
  C      -0.475127     -5.870100      9.106492
  C       1.003263     -4.257314      7.909917
  C      -1.086710     -4.908326      6.795306
  C      -2.482361     -5.560648      6.563599
  C      -3.596429     -4.880581      7.351965
  C      -2.527231     -7.064060      6.918984
  H       1.055288      1.108140      1.155566
  H       2.123646      0.222765      2.255261
  H       2.048010     -0.231269      0.546144
  H       0.773975     -1.845373      2.005785
  H      -0.181133     -0.512545      2.651612
  H      -2.306921      0.042181     -0.361850
  H      -1.804793      0.749656      1.189930
  H      -0.761724      0.897705     -0.231376
  H       0.564810     -2.500241     -0.436862
  H       0.613355     -0.836223     -1.068552
  H      -0.788042     -1.865783     -1.406448
  H      -2.490617     -2.176883      0.168584
  H      -1.222856     -3.189830      0.874676
  H      -1.308708     -1.719928      4.046296
  H      -0.706484     -3.158891      3.173616
  H      -2.076696     -3.269718      4.275507
  H      -4.095975     -1.205745      3.372290
  H      -2.700202     -0.213495      2.907541
  H      -3.886261     -0.713955      1.676067
  H      -6.644757     -2.510913     -0.060095
  H      -8.350458     -2.957676     -0.220228
  H      -7.864111     -1.702407      0.937320
  H      -6.562464     -3.403144      2.254654
  H      -7.009747     -4.663409      1.110531
  H      -9.777860     -2.255556      2.235037
  H     -10.000776     -3.097882      3.777823
  H      -8.526219     -2.150222      3.481497
  H     -10.546543     -5.057834      2.107865
  H      -9.259689     -5.670453      1.043073
  H     -10.006771     -4.084682      0.729224
  H      -8.198275     -6.121674      3.007781
  H      -9.196141     -5.237111      4.124311
  H      -6.526455     -6.193556      6.312836
  H      -7.614076     -7.089783      5.215980
  H      -8.258394     -5.800865      6.244293
  H      -8.188736     -3.490212      5.560719
  H      -6.516761     -3.652040      6.109792
  H      -6.881364     -2.878574      4.530214
  H      -0.314966     -3.670235     10.898302
  H       0.485985     -2.426044      9.917063
  H      -1.113924     -2.117225     10.610001
  H      -1.282330     -2.627136      8.156443
  H      -2.190347     -3.742833      9.168691
  H      -0.087446     -6.755214      8.581163
  H      -1.484640     -6.101753      9.473793
  H       0.162749     -5.706577      9.985895
  H       1.517050     -5.073849      7.380748
  H       1.556142     -4.065068      8.838446
  H       1.064710     -3.353501      7.283420
  H      -0.353444     -5.529452      6.256369
  H      -1.112338     -3.937734      6.271613
  H      -3.532657     -5.183462      8.404657
  H      -3.540497     -3.791640      7.307710
  H      -4.579310     -5.203065      6.975784
  H      -3.436515     -7.515562      6.496908
  H      -1.654447     -7.624634      6.561478
  H      -2.563075     -7.191666      8.005831
  N      -4.398084     -2.977501      5.139424
  N      -4.600671     -2.088500      5.953492
  H      -5.436715     -1.510698      5.722492
