112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.454196634551
  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      -5.901077     -1.578677      4.864847
  H      -6.559676     -1.332932      4.138533
  H      -5.278002     -0.800582      5.032246
  H      -6.402626     -1.797773      5.714624
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.491872801542
  N      -3.650558     -3.221542      2.108483
  C      -3.750301     -4.123830      0.990021
  C      -3.004781     -5.436401      1.297946
  N      -3.578003     -6.003145      2.522557
  C      -4.824867     -6.691940      2.229091
  C      -5.668905     -6.680118      3.475447
  N      -5.773526     -5.333107      4.009301
  Mo     -4.001842     -4.303240      3.870799
  N      -2.710374     -5.356437      5.040971
  C      -1.821294     -6.135289      4.208193
  C      -2.646031     -6.917189      3.192883
  H      -1.216277     -6.857330      4.771573
  H      -1.102568     -5.488175      3.669709
  H      -3.227314     -7.662756      3.743665
  H      -2.005027     -7.441544      2.467253
  H      -6.645021     -7.107233      3.207940
  H      -5.222433     -7.358959      4.227836
  H      -5.359409     -6.144144      1.449578
  H      -4.638891     -7.717033      1.870676
  H      -3.378764     -3.718005      0.040378
  H      -4.812025     -4.352086      0.831222
  H      -1.951238     -5.202784      1.485339
  H      -3.062616     -6.153371      0.461260
  C       1.618175     -0.094826      1.623713
  C       0.406767     -1.001911      1.845410
  C      -0.552636     -1.137497      0.648531
  C      -1.128338      0.235078      0.268326
  C       0.219177     -1.668162     -0.574559
  C      -1.673744     -2.189309      0.896233
  C      -2.547010     -2.244663      2.179183
  C      -1.714353     -2.668822      3.408788
  C      -3.211070     -0.871481      2.412171
  C      -7.647525     -2.508842      1.003660
  C      -7.435085     -3.745043      1.876307
  C      -8.677536     -4.251752      2.630952
  C      -9.415776     -3.101837      3.332488
  C      -9.669956     -4.875012      1.630196
  C      -8.294001     -5.395537      3.608227
  C      -7.115581     -5.286737      4.637163
  C      -7.266263     -6.487363      5.612300
  C      -7.350431     -4.061913      5.486308
  C      -0.373577     -2.734761      9.978436
  C      -1.071898     -3.315080      8.746855
  C      -0.465610     -4.616862      8.179056
  C      -0.669502     -5.772650      9.164124
  C       1.048359     -4.427842      7.973296
  C      -1.034226     -4.930973      6.768328
  C      -2.474936     -5.458031      6.479019
  C      -3.555604     -4.619422      7.168175
  C      -2.672533     -6.926872      6.927057
  H       1.313941      0.920429      1.366919
  H       2.206663     -0.046581      2.542630
  H       2.266063     -0.475985      0.833829
  H       0.773538     -1.998507      2.115387
  H      -0.153305     -0.609463      2.698386
  H      -1.947226      0.124044     -0.445385
  H      -1.498682      0.775756      1.137974
  H      -0.359632      0.847506     -0.205719
  H       0.750515     -2.591504     -0.331031
  H       0.946048     -0.936972     -0.929210
  H      -0.470317     -1.878032     -1.395551
  H      -2.360473     -2.068076      0.050550
  H      -1.202753     -3.174651      0.792189
  H      -1.387378     -1.831014      4.028101
  H      -0.831204     -3.233490      3.106358
  H      -2.361541     -3.336342      4.012736
  H      -4.074292     -1.003066      3.064729
  H      -2.525522     -0.150733      2.859550
  H      -3.578339     -0.474887      1.464956
  H      -6.714033     -2.258066      0.494585
  H      -8.411508     -2.676900      0.241943
  H      -7.940281     -1.645881      1.602857
  H      -6.636442     -3.533318      2.596506
  H      -7.085435     -4.564816      1.236586
  H      -9.966931     -2.509529      2.599917
  H     -10.138059     -3.494566      4.050773
  H      -8.733436     -2.435190      3.855923
  H     -10.539193     -5.277170      2.156074
  H      -9.203737     -5.689167      1.070327
  H     -10.024789     -4.130786      0.915437
  H      -8.100786     -6.277933      2.988884
  H      -9.190214     -5.625973      4.195640
  H      -6.377166     -6.557776      6.242801
  H      -7.389714     -7.433546      5.083426
  H      -8.136714     -6.343032      6.253939
  H      -8.399446     -4.016854      5.784525
  H      -6.739863     -4.102897      6.388654
  H      -7.099341     -3.206975      4.895942
  H      -0.306168     -3.470602     10.781027
  H       0.630794     -2.380317      9.744887
  H      -0.947852     -1.884230     10.352414
  H      -1.062112     -2.554080      7.957410
  H      -2.113085     -3.502877      9.017053
  H      -0.374211     -6.720142      8.710629
  H      -1.710368     -5.845181      9.480759
  H      -0.056839     -5.624472     10.055326
  H       1.487277     -5.323357      7.527436
  H       1.554828     -4.248943      8.921933
  H       1.246603     -3.584218      7.307846
  H      -0.350863     -5.662328      6.322366
  H      -0.934860     -4.012906      6.173528
  H      -3.673893     -4.902610      8.213846
  H      -3.306462     -3.561286      7.111747
  H      -4.493403     -4.802671      6.638146
  H      -3.566017     -7.318660      6.433866
  H      -1.825861     -7.560387      6.658084
  H      -2.818138     -6.999702      8.002878
  N      -5.000060     -2.574636      4.531849
  N      -5.645991     -1.414151      4.976657
  H      -6.320355     -1.098720      4.276914
  H      -4.959220     -0.676131      5.134024
  H      -6.141257     -1.603407      5.850587
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.519465156493
  N      -3.629084     -3.258317      2.092161
  C      -3.719488     -4.155417      0.954569
  C      -2.959779     -5.451967      1.250853
  N      -3.539761     -6.029353      2.483833
  C      -4.793796     -6.728525      2.180338
  C      -5.631630     -6.729954      3.426652
  N      -5.753943     -5.372670      3.981042
  Mo     -3.987217     -4.328936      3.856373
  N      -2.701144     -5.383858      5.004779
  C      -1.783970     -6.161595      4.178531
  C      -2.594516     -6.948641      3.161760
  H      -1.178081     -6.876980      4.753616
  H      -1.062465     -5.508562      3.650408
  H      -3.177484     -7.700876      3.707528
  H      -1.948736     -7.468278      2.435177
  H      -6.600218     -7.166545      3.158066
  H      -5.177337     -7.412183      4.172312
  H      -5.332282     -6.180021      1.398617
  H      -4.595857     -7.750177      1.815422
  H      -3.351185     -3.732823      0.009703
  H      -4.781876     -4.394911      0.788166
  H      -1.905375     -5.210188      1.442564
  H      -3.008315     -6.171463      0.413404
  C       1.615620     -0.067509      1.605055
  C       0.411190     -0.988620      1.829311
  C      -0.549635     -1.140004      0.630201
  C      -1.142189      0.228491      0.244585
  C       0.226718     -1.670295     -0.593025
  C      -1.659883     -2.205733      0.883469
  C      -2.527858     -2.258340      2.168728
  C      -1.686869     -2.660933      3.403906
  C      -3.213828     -0.895465      2.401610
  C      -7.679971     -2.480524      1.003736
  C      -7.462149     -3.722327      1.873133
  C      -8.692173     -4.214904      2.666003
  C      -9.389854     -3.048475      3.391921
  C      -9.723637     -4.821616      1.692197
  C      -8.305407     -5.374029      3.633598
  C      -7.102076     -5.302456      4.644158
  C      -7.259229     -6.501472      5.625254
  C      -7.289731     -4.068139      5.506910
  C      -0.487367     -2.691906      9.974863
  C      -1.157122     -3.290789      8.732239
  C      -0.522874     -4.591798      8.182891
  C      -0.729062     -5.745513      9.176917
  C       0.993799     -4.384330      7.998215
  C      -1.063287     -4.923238      6.762188
  C      -2.494671     -5.468815      6.458826
  C      -3.600495     -4.629787      7.121684
  C      -2.682505     -6.938219      6.911863
  H       1.302099      0.950567      1.342660
  H       2.208937     -0.007058      2.526847
  H       2.272998     -0.443943      0.811948
  H       0.788379     -1.985930      2.105863
  H      -0.156663     -0.599355      2.686367
  H      -1.964680      0.106895     -0.473297
  H      -1.522267      0.773902      1.115708
  H      -0.377075      0.852390     -0.233663
  H       0.770511     -2.593200     -0.345643
  H       0.950532     -0.930497     -0.954863
  H      -0.464709     -1.892007     -1.417955
  H      -2.351239     -2.099472      0.033599
  H      -1.175794     -3.190834      0.783206
  H      -1.371030     -1.818001      4.028025
  H      -0.795873     -3.225199      3.106740
  H      -2.319156     -3.334177      4.019100
  H      -4.072839     -1.047449      3.064754
  H      -2.536360     -0.157667      2.848192
  H      -3.595778     -0.502026      1.452056
  H      -6.753206     -2.239019      0.465324
  H      -8.470747     -2.633291      0.257603
  H      -7.946227     -1.606470      1.612065
  H      -6.639070     -3.522703      2.570905
  H      -7.137845     -4.550953      1.222504
  H      -9.952629     -2.438355      2.673990
  H     -10.104003     -3.428442      4.134704
  H      -8.678440     -2.389701      3.902865
  H     -10.590596     -5.212535      2.243173
  H      -9.283825     -5.647951      1.116518
  H     -10.088832     -4.067353      0.983354
  H      -8.153752     -6.260552      3.002246
  H      -9.195154     -5.588514      4.244914
  H      -6.356253     -6.591528      6.244211
  H      -7.418988     -7.453451      5.106781
  H      -8.118088     -6.329599      6.284844
  H      -8.334613     -4.002022      5.832218
  H      -6.653256     -4.116276      6.400716
  H      -7.036016     -3.205602      4.908305
  H      -0.423628     -3.423504     10.790752
  H       0.522983     -2.324697      9.758701
  H      -1.079252     -1.840998     10.337101
  H      -1.145097     -2.533263      7.931635
  H      -2.206698     -3.490156      8.983357
  H      -0.411475     -6.699989      8.737154
  H      -1.779972     -5.833149      9.480580
  H      -0.131269     -5.581323     10.082481
  H       1.453994     -5.282703      7.564230
  H       1.486667     -4.189321      8.957918
  H       1.195384     -3.538653      7.325048
  H      -0.360255     -5.652466      6.330675
  H      -0.963058     -4.004973      6.159621
  H      -3.729463     -4.900943      8.174711
  H      -3.370113     -3.561157      7.055195
  H      -4.540555     -4.826056      6.588369
  H      -3.568653     -7.350556      6.409067
  H      -1.819414     -7.567331      6.660020
  H      -2.842159     -7.002690      7.991647
  N      -4.895469     -2.671144      4.585121
  N      -5.498439     -1.508883      5.105287
  H      -6.198775     -1.126686      4.443525
  H      -4.788535     -0.777012      5.281955
  H      -5.982399     -1.717726      5.997874
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.539737860979
  N      -3.628965     -3.280961      2.097552
  C      -3.713676     -4.172298      0.945596
  C      -2.948169     -5.460416      1.229800
  N      -3.533819     -6.043397      2.466945
  C      -4.798896     -6.743475      2.155894
  C      -5.635237     -6.750007      3.402765
  N      -5.753742     -5.387887      3.966657
  Mo     -3.995793     -4.339263      3.860737
  N      -2.714008     -5.394632      4.983549
  C      -1.779101     -6.175403      4.164497
  C      -2.581962     -6.967610      3.149227
  H      -1.174074     -6.883552      4.751399
  H      -1.055928     -5.519108      3.644410
  H      -3.168343     -7.721954      3.690608
  H      -1.936408     -7.485526      2.420923
  H      -6.609118     -7.181554      3.137770
  H      -5.183892     -7.436605      4.146058
  H      -5.332955     -6.189158      1.373235
  H      -4.599291     -7.762916      1.785000
  H      -3.348790     -3.735060      0.006140
  H      -4.776419     -4.413605      0.774701
  H      -1.893342     -5.219498      1.426212
  H      -2.992475     -6.181370      0.392707
  C       1.596198     -0.038598      1.590749
  C       0.400734     -0.970196      1.824039
  C      -0.563489     -1.137718      0.627585
  C      -1.170368      0.224636      0.236682
  C       0.213943     -1.668696     -0.595344
  C      -1.664295     -2.213503      0.889495
  C      -2.526664     -2.262335      2.176520
  C      -1.679440     -2.643520      3.414988
  C      -3.228850     -0.908357      2.409155
  C      -7.666483     -2.504905      0.959872
  C      -7.450530     -3.732494      1.851052
  C      -8.679555     -4.199989      2.665052
  C      -9.356522     -3.010582      3.377350
  C      -9.725966     -4.812750      1.711144
  C      -8.299782     -5.350186      3.648584
  C      -7.094455     -5.286171      4.651229
  C      -7.258815     -6.476375      5.638448
  C      -7.247467     -4.034065      5.508267
  C      -0.537232     -2.674755      9.966102
  C      -1.201811     -3.279197      8.722575
  C      -0.556382     -4.577301      8.174160
  C      -0.753710     -5.731832      9.171707
  C       0.959188     -4.357575      7.988799
  C      -1.092936     -4.914810      6.751514
  C      -2.519549     -5.471447      6.449641
  C      -3.633257     -4.639678      7.109975
  C      -2.698236     -6.941369      6.898682
  H       1.274614      0.978411      1.322427
  H       2.195879      0.035423      2.510163
  H       2.257400     -0.411530      0.795449
  H       0.787001     -1.964810      2.106822
  H      -0.169618     -0.582748      2.683195
  H      -1.995580      0.093219     -0.480475
  H      -1.555601      0.774475      1.106276
  H      -0.411404      0.855859     -0.247160
  H       0.767727     -2.588052     -0.345114
  H       0.932565     -0.924140     -0.965489
  H      -0.478577     -1.901573     -1.419807
  H      -2.358211     -2.119823      0.038238
  H      -1.170810     -3.196451      0.792842
  H      -1.372728     -1.795216      4.038790
  H      -0.783152     -3.206300      3.123330
  H      -2.294269     -3.318963      4.044064
  H      -4.082246     -1.075294      3.080257
  H      -2.558888     -0.158402      2.853242
  H      -3.622268     -0.517126      1.460976
  H      -6.742923     -2.278217      0.405731
  H      -8.467152     -2.661044      0.221293
  H      -7.921154     -1.613691      1.553281
  H      -6.617479     -3.528990      2.537603
  H      -7.136550     -4.577848      1.212820
  H      -9.918465     -2.402415      2.653483
  H     -10.071489     -3.366371      4.135322
  H      -8.633013     -2.348410      3.873987
  H     -10.595429     -5.185755      2.275641
  H      -9.298577     -5.656084      1.146070
  H     -10.090880     -4.066493      0.989774
  H      -8.166627     -6.249198      3.026350
  H      -9.188377     -5.546526      4.271375
  H      -6.350609     -6.577641      6.252004
  H      -7.440765     -7.433250      5.130726
  H      -8.110782     -6.283376      6.305045
  H      -8.288022     -3.948912      5.847858
  H      -6.596905     -4.077423      6.395905
  H      -6.992006     -3.169842      4.899268
  H      -0.467654     -3.405209     10.786262
  H       0.473785     -2.300131      9.753024
  H      -1.133708     -1.825265     10.331316
  H      -1.196469     -2.522459      7.917771
  H      -2.252932     -3.485814      8.970608
  H      -0.427202     -6.688317      8.736149
  H      -1.805813     -5.830944      9.478007
  H      -0.157072     -5.560715     10.079648
  H       1.428180     -5.254851      7.555625
  H       1.452760     -4.155415      8.949577
  H       1.156883     -3.509742      7.312610
  H      -0.382163     -5.639952      6.320313
  H      -0.997363     -3.995031      6.147397
  H      -3.755881     -4.911788      8.166087
  H      -3.419396     -3.565457      7.042643
  H      -4.580141     -4.839548      6.587314
  H      -3.581809     -7.365176      6.395936
  H      -1.827567     -7.564837      6.648347
  H      -2.858315     -7.006059      7.980722
  N      -4.796295     -2.772017      4.643212
  N      -5.338573     -1.622417      5.242968
  H      -6.055659     -1.172445      4.635995
  H      -4.605802     -0.909505      5.435475
  H      -5.801558     -1.855099      6.146247
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.551957107597
  N      -3.629697     -3.305874      2.111797
  C      -3.703699     -4.193325      0.952108
  C      -2.937124     -5.477448      1.232161
  N      -3.532083     -6.060309      2.467627
  C      -4.801072     -6.759183      2.147859
  C      -5.645003     -6.763201      3.389762
  N      -5.761933     -5.397217      3.948964
  Mo     -4.015216     -4.344713      3.874036
  N      -2.735767     -5.397990      4.977745
  C      -1.786741     -6.181723      4.170581
  C      -2.580568     -6.983402      3.157409
  H      -1.184622     -6.879901      4.772291
  H      -1.062250     -5.523319      3.657038
  H      -3.170509     -7.738050      3.694784
  H      -1.933784     -7.500760      2.429935
  H      -6.621667     -7.189745      3.124936
  H      -5.203267     -7.448858      4.139102
  H      -5.324381     -6.202869      1.359848
  H      -4.598256     -7.778185      1.777552
  H      -3.338047     -3.743371      0.019453
  H      -4.764889     -4.433960      0.773146
  H      -1.883507     -5.239364      1.437758
  H      -2.975136     -6.202277      0.398116
  C       1.563953     -0.000641      1.580598
  C       0.381335     -0.943985      1.825902
  C      -0.584135     -1.134802      0.633660
  C      -1.208897      0.216075      0.232329
  C       0.196661     -1.668155     -0.585576
  C      -1.672258     -2.221735      0.907245
  C      -2.533004     -2.266453      2.193087
  C      -1.680691     -2.619067      3.436985
  C      -3.257963     -0.923267      2.416287
  C      -7.652220     -2.540122      0.890489
  C      -7.442776     -3.749087      1.806849
  C      -8.670134     -4.184740      2.641955
  C      -9.321715     -2.972225      3.338048
  C      -9.732917     -4.799851      1.708941
  C      -8.301663     -5.322102      3.644340
  C      -7.095685     -5.260332      4.641021
  C      -7.271671     -6.432385      5.643627
  C      -7.223021     -3.986269      5.473858
  C      -0.548889     -2.675727      9.962351
  C      -1.219525     -3.278786      8.722670
  C      -0.568615     -4.569117      8.160947
  C      -0.744943     -5.729594      9.155184
  C       0.942490     -4.334717      7.960267
  C      -1.116786     -4.904610      6.741704
  C      -2.540522     -5.471921      6.452516
  C      -3.652485     -4.654569      7.126569
  C      -2.704176     -6.944270      6.892088
  H       1.231811      1.010878      1.302997
  H       2.167756      0.091553      2.495987
  H       2.228544     -0.370717      0.786287
  H       0.778589     -1.931578      2.118433
  H      -0.191805     -0.557787      2.683831
  H      -2.033672      0.069312     -0.482794
  H      -1.601197      0.770086      1.096533
  H      -0.459328      0.854189     -0.257637
  H       0.761384     -2.579363     -0.329030
  H       0.906850     -0.919944     -0.965373
  H      -0.494085     -1.916526     -1.407366
  H      -2.365035     -2.145304      0.053686
  H      -1.166936     -3.199465      0.819355
  H      -1.387158     -1.759772      4.052800
  H      -0.777327     -3.176948      3.156167
  H      -2.276527     -3.293527      4.083594
  H      -4.105649     -1.100637      3.092767
  H      -2.600810     -0.157318      2.853448
  H      -3.662334     -0.542351      1.468418
  H      -6.732101     -2.334737      0.321944
  H      -8.461307     -2.700332      0.161552
  H      -7.891860     -1.631528      1.463858
  H      -6.600315     -3.542565      2.480443
  H      -7.141735     -4.612307      1.186202
  H      -9.879647     -2.365957      2.609270
  H     -10.036449     -3.301023      4.108962
  H      -8.585012     -2.311574      3.818496
  H     -10.604024     -5.149658      2.286090
  H      -9.322437     -5.660424      1.157072
  H     -10.094013     -4.063015      0.975703
  H      -8.188786     -6.235229      3.039039
  H      -9.190450     -5.494116      4.275177
  H      -6.363790     -6.539213      6.256942
  H      -7.470958     -7.394426      5.151927
  H      -8.119050     -6.216879      6.310213
  H      -8.259586     -3.884031      5.820926
  H      -6.563856     -4.015258      6.355943
  H      -6.971100     -3.128181      4.849113
  H      -0.465177     -3.408378     10.779600
  H       0.458221     -2.292751      9.744346
  H      -1.145992     -1.831869     10.340257
  H      -1.229531     -2.519455      7.919728
  H      -2.267639     -3.494434      8.976629
  H      -0.413609     -6.682327      8.714423
  H      -1.792489     -5.842720      9.473239
  H      -0.141323     -5.557134     10.058541
  H       1.415470     -5.225887      7.518462
  H       1.445939     -4.130881      8.915845
  H       1.127070     -3.482503      7.285406
  H      -0.403804     -5.621166      6.300052
  H      -1.033306     -3.981177      6.141440
  H      -3.752852     -4.931906      8.184228
  H      -3.457456     -3.576501      7.059569
  H      -4.608793     -4.860813      6.625893
  H      -3.588821     -7.375737      6.397775
  H      -1.830364     -7.558869      6.630798
  H      -2.852012     -7.016110      7.975901
  N      -4.715588     -2.861267      4.699676
  N      -5.188505     -1.735924      5.376687
  H      -5.911801     -1.222068      4.830228
  H      -4.431301     -1.051069      5.583966
  H      -5.628737     -1.997626      6.283602
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.558769291637
  N      -3.630387     -3.332631      2.142946
  C      -3.706302     -4.212001      0.977657
  C      -2.952582     -5.503206      1.252202
  N      -3.554090     -6.080867      2.485951
  C      -4.828328     -6.771291      2.167617
  C      -5.677955     -6.761356      3.406853
  N      -5.784314     -5.390077      3.946997
  Mo     -4.041997     -4.346009      3.904653
  N      -2.759959     -5.409121      4.985192
  C      -1.809977     -6.198000      4.182618
  C      -2.607231     -7.004743      3.176837
  H      -1.211541     -6.890267      4.793626
  H      -1.084510     -5.541991      3.668674
  H      -3.199119     -7.756721      3.715497
  H      -1.966672     -7.524317      2.445375
  H      -6.660502     -7.177765      3.144737
  H      -5.250153     -7.443312      4.167247
  H      -5.341429     -6.214553      1.373972
  H      -4.630155     -7.793245      1.802480
  H      -3.337794     -3.751977      0.051722
  H      -4.768438     -4.440966      0.792774
  H      -1.897402     -5.277462      1.461873
  H      -2.995857     -6.231268      0.421337
  C       1.524653      0.038264      1.577151
  C       0.357187     -0.918912      1.833571
  C      -0.619240     -1.120301      0.652573
  C      -1.265662      0.222285      0.261034
  C       0.154018     -1.642739     -0.575450
  C      -1.692075     -2.220508      0.936019
  C      -2.545118     -2.272160      2.225086
  C      -1.677609     -2.603225      3.466194
  C      -3.293966     -0.942172      2.446601
  C      -7.604799     -2.622961      0.768780
  C      -7.414299     -3.789497      1.740402
  C      -8.652477     -4.181295      2.580811
  C      -9.296382     -2.937910      3.226279
  C      -9.714279     -4.817068      1.661508
  C      -8.306921     -5.286877      3.625327
  C      -7.111899     -5.209641      4.631951
  C      -7.310358     -6.351222      5.662023
  C      -7.217342     -3.904847      5.420756
  C      -0.520006     -2.694831      9.958468
  C      -1.204555     -3.293054      8.725793
  C      -0.551672     -4.571711      8.140067
  C      -0.694279     -5.741649      9.127220
  C       0.951615     -4.317926      7.910411
  C      -1.124904     -4.901435      6.729334
  C      -2.547882     -5.481086      6.463929
  C      -3.652030     -4.679993      7.161463
  C      -2.690604     -6.956678      6.896073
  H       1.179143      1.046257      1.304850
  H       2.138904      0.137380      2.484335
  H       2.184747     -0.320387      0.774512
  H       0.767297     -1.901881      2.121898
  H      -0.210995     -0.543963      2.698990
  H      -2.094084      0.067184     -0.447245
  H      -1.658971      0.768418      1.129163
  H      -0.530182      0.873208     -0.232444
  H       0.730138     -2.548505     -0.327645
  H       0.852676     -0.887709     -0.961698
  H      -0.541812     -1.896122     -1.390697
  H      -2.387434     -2.154239      0.084772
  H      -1.175546     -3.191650      0.846720
  H      -1.389180     -1.731974      4.067739
  H      -0.771255     -3.157916      3.189320
  H      -2.254188     -3.271934      4.135674
  H      -4.128280     -1.128280      3.136896
  H      -2.647254     -0.159265      2.868518
  H      -3.720074     -0.574895      1.503517
  H      -6.677814     -2.448170      0.201998
  H      -8.406238     -2.809309      0.038354
  H      -7.845078     -1.687737      1.295960
  H      -6.576509     -3.560260      2.412376
  H      -7.108519     -4.681297      1.164807
  H      -9.837861     -2.349656      2.471559
  H     -10.023835     -3.230288      3.999274
  H      -8.559150     -2.269278      3.692620
  H     -10.594625     -5.135600      2.241786
  H      -9.309880     -5.701636      1.145370
  H     -10.060704     -4.104155      0.899036
  H      -8.202372     -6.222974      3.054980
  H      -9.205034     -5.427226      4.250679
  H      -6.410806     -6.454783      6.287001
  H      -7.519044     -7.321947      5.192722
  H      -8.160802     -6.109403      6.315359
  H      -8.249377     -3.783008      5.773279
  H      -6.551644     -3.912419      6.297794
  H      -6.970334     -3.059950      4.772037
  H      -0.416224     -3.432457     10.768161
  H       0.480420     -2.302374      9.729282
  H      -1.116022     -1.859360     10.355008
  H      -1.237035     -2.528186      7.928999
  H      -2.246832     -3.519702      8.992234
  H      -0.358729     -6.686454      8.674151
  H      -1.733132     -5.872822      9.464364
  H      -0.077032     -5.569056     10.020725
  H       1.426219     -5.199850      7.453482
  H       1.472768     -4.113245      8.855707
  H       1.112964     -3.459871      7.237915
  H      -0.413260     -5.605723      6.268542
  H      -1.061205     -3.972767      6.135714
  H      -3.712755     -4.952475      8.222983
  H      -3.480612     -3.599003      7.083100
  H      -4.621134     -4.906349      6.696619
  H      -3.582993     -7.393753      6.422538
  H      -1.818718     -7.562461      6.612292
  H      -2.810363     -7.036596      7.982590
  N      -4.660582     -2.894067      4.787633
  N      -5.058801     -1.794291      5.534629
  H      -5.778125     -1.221034      5.047143
  H      -4.271826     -1.147539      5.754005
  H      -5.478713     -2.084636      6.441022
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.564981601998
  N      -3.612261     -3.366630      2.167730
  C      -3.688683     -4.235864      0.997463
  C      -2.949646     -5.536071      1.269956
  N      -3.560066     -6.111066      2.497798
  C      -4.834924     -6.793840      2.177859
  C      -5.694591     -6.766358      3.411014
  N      -5.794298     -5.390477      3.928709
  Mo     -4.058294     -4.353434      3.922578
  N      -2.773793     -5.423316      4.989539
  C      -1.821651     -6.215002      4.193538
  C      -2.619111     -7.030053      3.194043
  H      -1.226681     -6.899784      4.814236
  H      -1.096295     -5.560666      3.678298
  H      -3.210807     -7.780039      3.735085
  H      -1.980940     -7.551497      2.461680
  H      -6.680237     -7.176464      3.149554
  H      -5.280518     -7.440926      4.185094
  H      -5.336571     -6.240010      1.375679
  H      -4.640089     -7.819846      1.821791
  H      -3.312702     -3.766176      0.080096
  H      -4.750863     -4.452886      0.802095
  H      -1.893997     -5.320999      1.486768
  H      -2.995544     -6.265487      0.440797
  C       1.499202      0.073483      1.540777
  C       0.347820     -0.895132      1.818099
  C      -0.644301     -1.112277      0.654068
  C      -1.312505      0.220122      0.268209
  C       0.116074     -1.629506     -0.583360
  C      -1.700786     -2.224586      0.955266
  C      -2.544783     -2.283421      2.249552
  C      -1.660594     -2.590286      3.484698
  C      -3.318080     -0.968565      2.470362
  C      -7.592800     -2.653632      0.691445
  C      -7.405732     -3.792173      1.693874
  C      -8.643672     -4.162605      2.541360
  C      -9.276383     -2.907165      3.172087
  C      -9.712148     -4.801987      1.632745
  C      -8.307981     -5.255906      3.599763
  C      -7.115851     -5.178012      4.609383
  C      -7.331791     -6.304132      5.649868
  C      -7.201572     -3.860752      5.376588
  C      -0.531639     -2.703481      9.966312
  C      -1.215364     -3.301485      8.734924
  C      -0.551607     -4.567399      8.134415
  C      -0.666385     -5.744804      9.114394
  C       0.944450     -4.289526      7.889905
  C      -1.135556     -4.895934      6.727895
  C      -2.552941     -5.493841      6.472512
  C      -3.657813     -4.714355      7.184896
  C      -2.675558     -6.972238      6.899759
  H       1.139136      1.076148      1.270633
  H       2.127009      0.183171      2.436566
  H       2.150297     -0.278567      0.728896
  H       0.771046     -1.872063      2.105368
  H      -0.210741     -0.526328      2.691202
  H      -2.146454      0.053374     -0.429554
  H      -1.703098      0.762113      1.138923
  H      -0.592535      0.880491     -0.234091
  H       0.703481     -2.528836     -0.342576
  H       0.801767     -0.869751     -0.981204
  H      -0.588028     -1.890644     -1.387907
  H      -2.400177     -2.170584      0.107406
  H      -1.173191     -3.189303      0.866058
  H      -1.377979     -1.702866      4.064933
  H      -0.750059     -3.138527      3.210613
  H      -2.215593     -3.250115      4.179127
  H      -4.137469     -1.161106      3.176492
  H      -2.681727     -0.168838      2.874402
  H      -3.766665     -0.617559      1.532346
  H      -6.665462     -2.495192      0.121831
  H      -8.392435     -2.858895     -0.034612
  H      -7.833404     -1.704498      1.190942
  H      -6.568326     -3.546962      2.361039
  H      -7.095594     -4.698971      1.146144
  H      -9.811162     -2.321052      2.412043
  H     -10.006648     -3.185830      3.946269
  H      -8.534919     -2.241019      3.632760
  H     -10.593830     -5.105002      2.217790
  H      -9.316897     -5.696641      1.128575
  H     -10.054262     -4.097735      0.861660
  H      -8.214636     -6.202496      3.047151
  H      -9.210406     -5.378782      4.222090
  H      -6.438348     -6.411242      6.281568
  H      -7.548015     -7.275385      5.186556
  H      -8.183466     -6.050082      6.296215
  H      -8.229825     -3.728046      5.736356
  H      -6.532174     -3.870753      6.249009
  H      -6.956659     -3.015002      4.725107
  H      -0.415080     -3.444049     10.770423
  H       0.463163     -2.299937      9.735393
  H      -1.133006     -1.877379     10.372278
  H      -1.263554     -2.532775      7.943174
  H      -2.253671     -3.540884      9.003323
  H      -0.319452     -6.680623      8.653332
  H      -1.698843     -5.896001      9.459677
  H      -0.045177     -5.568520     10.003550
  H       1.427700     -5.161119      7.424277
  H       1.472994     -4.080099      8.829205
  H       1.085104     -3.426888      7.219984
  H      -0.418441     -5.585191      6.255630
  H      -1.090074     -3.962802      6.140959
  H      -3.685492     -4.980967      8.248518
  H      -3.511110     -3.631418      7.097688
  H      -4.633658     -4.966724      6.747424
  H      -3.571031     -7.416398      6.440868
  H      -1.803391     -7.569176      6.603391
  H      -2.776014     -7.057501      7.987336
  N      -4.617672     -2.905063      4.869918
  N      -4.949884     -1.835110      5.677935
  H      -5.660054     -1.211375      5.244761
  H      -4.136197     -1.227679      5.908890
  H      -5.354129     -2.154205      6.579962
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.562719343252
  N      -3.605583     -3.324587      2.171547
  C      -3.664281     -4.229519      0.989276
  C      -2.932870     -5.541391      1.290974
  N      -3.565609     -6.113113      2.532940
  C      -4.851833     -6.809017      2.203350
  C      -5.741813     -6.769405      3.429457
  N      -5.852206     -5.362529      3.946504
  Mo     -4.095380     -4.299458      3.963831
  N      -2.793287     -5.392620      5.062684
  C      -1.821854     -6.212525      4.265321
  C      -2.619774     -7.034527      3.255059
  H      -1.235656     -6.897510      4.894678
  H      -1.088347     -5.565621      3.751432
  H      -3.219053     -7.778882      3.796165
  H      -1.974009     -7.562734      2.534076
  H      -6.721900     -7.182483      3.152122
  H      -5.341355     -7.437530      4.216478
  H      -5.342714     -6.262150      1.388876
  H      -4.652509     -7.838620      1.860325
  H      -3.273193     -3.773532      0.071489
  H      -4.724445     -4.448735      0.780550
  H      -1.879665     -5.325225      1.519982
  H      -2.969643     -6.279010      0.468486
  C       1.511925      0.134970      1.464541
  C       0.364425     -0.832018      1.765433
  C      -0.623271     -1.086995      0.604817
  C      -1.297946      0.230690      0.179774
  C       0.143574     -1.634690     -0.615934
  C      -1.674471     -2.195803      0.934385
  C      -2.520548     -2.219745      2.228884
  C      -1.624173     -2.480329      3.479237
  C      -3.301532     -0.902636      2.411312
  C      -7.623065     -2.648901      0.665436
  C      -7.441323     -3.785484      1.672200
  C      -8.696316     -4.186438      2.480734
  C      -9.376874     -2.946119      3.092837
  C      -9.721553     -4.849070      1.539015
  C      -8.368290     -5.274511      3.548614
  C      -7.209704     -5.174669      4.596420
  C      -7.434186     -6.307054      5.630579
  C      -7.350689     -3.860701      5.367582
  C      -0.390456     -2.802763     10.054001
  C      -1.115432     -3.366916      8.829525
  C      -0.478845     -4.622735      8.179676
  C      -0.572731     -5.822603      9.135077
  C       1.011446     -4.348719      7.896782
  C      -1.107022     -4.914130      6.783783
  C      -2.535735     -5.496921      6.556742
  C      -3.611418     -4.728213      7.331850
  C      -2.662139     -6.984601      6.951704
  H       1.146752      1.128127      1.165483
  H       2.136347      0.272710      2.359380
  H       2.167653     -0.236396      0.664359
  H       0.792184     -1.798750      2.081098
  H      -0.199021     -0.441482      2.626753
  H      -2.129374      0.039414     -0.515621
  H      -1.694251      0.794820      1.034655
  H      -0.579888      0.880997     -0.339177
  H       0.735400     -2.524175     -0.348235
  H       0.826537     -0.882054     -1.032966
  H      -0.557242     -1.922180     -1.415128
  H      -2.372305     -2.169613      0.083458
  H      -1.142018     -3.160630      0.874416
  H      -1.345067     -1.572588      4.029435
  H      -0.710265     -3.029714      3.216724
  H      -2.179758     -3.134215      4.205564
  H      -4.120257     -1.078323      3.123168
  H      -2.668730     -0.087933      2.791552
  H      -3.751829     -0.582606      1.462093
  H      -6.681388     -2.467538      0.125574
  H      -8.394711     -2.871490     -0.086082
  H      -7.901486     -1.706367      1.159198
  H      -6.631842     -3.521372      2.365356
  H      -7.092815     -4.684299      1.133158
  H      -9.901290     -2.371249      2.316370
  H     -10.124667     -3.242501      3.844210
  H      -8.664533     -2.263852      3.576789
  H     -10.613798     -5.173336      2.097057
  H      -9.290151     -5.733993      1.046263
  H     -10.056227     -4.151358      0.757988
  H      -8.236381     -6.218212      2.996942
  H      -9.286880     -5.418402      4.142687
  H      -6.557886     -6.396395      6.289465
  H      -7.616107     -7.282764      5.161191
  H      -8.310425     -6.070904      6.250856
  H      -8.393209     -3.754446      5.694649
  H      -6.710273     -3.859932      6.261712
  H      -7.103528     -3.005178      4.730102
  H      -0.255334     -3.563594     10.836839
  H       0.600316     -2.400200      9.802464
  H      -0.973864     -1.982275     10.497179
  H      -1.181596     -2.578738      8.057753
  H      -2.147291     -3.605904      9.123707
  H      -0.246257     -6.749841      8.641471
  H      -1.596157     -5.975122      9.507576
  H       0.076307     -5.671335     10.009479
  H       1.474573     -5.212581      7.396300
  H       1.569342     -4.164960      8.825013
  H       1.138015     -3.470903      7.242970
  H      -0.408959     -5.597033      6.273478
  H      -1.072499     -3.967192      6.217926
  H      -3.603364     -5.025746      8.388132
  H      -3.457226     -3.644543      7.271189
  H      -4.605102     -4.959283      6.924420
  H      -3.575673     -7.407813      6.507594
  H      -1.805035     -7.583965      6.616176
  H      -2.732831     -7.095101      8.039758
  N      -4.674650     -2.837603      4.883493
  N      -5.026407     -1.748706      5.674884
  H      -5.734662     -1.135340      5.220030
  H      -4.218104     -1.132933      5.908307
  H      -5.442760     -2.055018      6.577979
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.567795309456
  N      -3.583980     -3.369827      2.185137
  C      -3.645164     -4.261438      1.000880
  C      -2.927642     -5.579476      1.297988
  N      -3.566927     -6.148011      2.531552
  C      -4.852283     -6.834060      2.202817
  C      -5.744835     -6.779368      3.424646
  N      -5.850931     -5.371622      3.914514
  Mo     -4.100722     -4.323725      3.961772
  N      -2.802224     -5.418834      5.049442
  C      -1.829010     -6.232011      4.258517
  C      -2.627224     -7.062634      3.256154
  H      -1.242687     -6.909195      4.893898
  H      -1.099408     -5.582773      3.743133
  H      -3.224895     -7.805634      3.800181
  H      -1.983571     -7.591460      2.533743
  H      -6.727150     -7.190980      3.153041
  H      -5.350735     -7.436129      4.223776
  H      -5.334733     -6.289113      1.382848
  H      -4.657500     -7.867074      1.867257
  H      -3.247585     -3.796149      0.091268
  H      -4.705349     -4.469138      0.784285
  H      -1.874108     -5.373403      1.532941
  H      -2.968285     -6.317192      0.476271
  C       1.497844      0.143343      1.459525
  C       0.362763     -0.833892      1.768101
  C      -0.642584     -1.082513      0.622373
  C      -1.333387      0.234146      0.224311
  C       0.107466     -1.609914     -0.616836
  C      -1.681452     -2.203302      0.953889
  C      -2.519775     -2.248631      2.252437
  C      -1.612593     -2.507209      3.493157
  C      -3.323139     -0.949010      2.451650
  C      -7.621238     -2.669048      0.612039
  C      -7.437101     -3.780940      1.643364
  C      -8.686093     -4.160783      2.468372
  C      -9.344051     -2.909748      3.080942
  C      -9.730407     -4.816557      1.543356
  C      -8.361196     -5.244554      3.539228
  C      -7.192061     -5.152982      4.575271
  C      -7.424577     -6.273703      5.617398
  C      -7.297033     -3.829808      5.332609
  C      -0.437192     -2.775384     10.034018
  C      -1.150070     -3.350692      8.809307
  C      -0.496425     -4.598513      8.161608
  C      -0.568545     -5.796441      9.119459
  C       0.987768     -4.300893      7.873703
  C      -1.123640     -4.903281      6.768288
  C      -2.543728     -5.508401      6.545056
  C      -3.629280     -4.749644      7.308501
  C      -2.654377     -6.993819      6.951656
  H       1.122089      1.136959      1.178611
  H       2.137000      0.274968      2.343916
  H       2.141509     -0.212717      0.643822
  H       0.799895     -1.800879      2.067067
  H      -0.188020     -0.459450      2.643360
  H      -2.170709      0.045680     -0.463312
  H      -1.724506      0.782006      1.090734
  H      -0.628252      0.898547     -0.293027
  H       0.706011     -2.500028     -0.370843
  H       0.780772     -0.849820     -1.033875
  H      -0.603542     -1.888824     -1.408852
  H      -2.382675     -2.175484      0.106749
  H      -1.141524     -3.162568      0.881377
  H      -1.333764     -1.593565      4.033278
  H      -0.698536     -3.053434      3.227075
  H      -2.150354     -3.154426      4.232172
  H      -4.124197     -1.137947      3.179854
  H      -2.699659     -0.122926      2.820386
  H      -3.798256     -0.635702      1.513281
  H      -6.683278     -2.503731      0.062259
  H      -8.397743     -2.906790     -0.128474
  H      -7.893688     -1.714706      1.083751
  H      -6.621727     -3.504447      2.325199
  H      -7.091244     -4.692597      1.126308
  H      -9.865860     -2.329283      2.308036
  H     -10.089334     -3.194369      3.837987
  H      -8.619688     -2.236838      3.557616
  H     -10.619837     -5.125017      2.113052
  H      -9.317081     -5.710119      1.052422
  H     -10.065204     -4.120943      0.761869
  H      -8.250982     -6.195588      2.997897
  H      -9.277137     -5.370781      4.140704
  H      -6.547019     -6.370262      6.272180
  H      -7.621107     -7.247975      5.152505
  H      -8.294330     -6.025919      6.241378
  H      -8.328618     -3.712668      5.689018
  H      -6.633426     -3.833658      6.208115
  H      -7.064296     -2.973432      4.688332
  H      -0.296239     -3.531958     10.818684
  H       0.549750     -2.363342      9.786228
  H      -1.030309     -1.960976     10.473573
  H      -1.225354     -2.565612      8.035939
  H      -2.180047     -3.600785      9.098344
  H      -0.224660     -6.718192      8.629377
  H      -1.588075     -5.967518      9.491648
  H       0.076181     -5.631404      9.993598
  H       1.464295     -5.158567      7.377079
  H       1.544865     -4.101989      8.798366
  H       1.097559     -3.425368      7.215311
  H      -0.415868     -5.575154      6.259242
  H      -1.103820     -3.957888      6.200547
  H      -3.599470     -5.019070      8.371028
  H      -3.503148     -3.665141      7.219220
  H      -4.622048     -5.018564      6.921137
  H      -3.567890     -7.428473      6.521004
  H      -1.795891     -7.589024      6.616673
  H      -2.713408     -7.096207      8.040627
  N      -4.629372     -2.862914      4.936819
  N      -4.927570     -1.804084      5.777358
  H      -5.615524     -1.143817      5.362684
  H      -4.095898     -1.230569      6.030514
  H      -5.343967     -2.134969      6.669450
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.571015000137
  N      -3.579237     -3.403293      2.207079
  C      -3.658879     -4.282825      1.022300
  C      -2.950877     -5.606058      1.307443
  N      -3.581640     -6.174908      2.540569
  C      -4.867992     -6.853059      2.221846
  C      -5.752947     -6.785514      3.444914
  N      -5.847676     -5.379343      3.922089
  Mo     -4.099237     -4.345300      3.971662
  N      -2.800291     -5.439407      5.045048
  C      -1.835696     -6.249443      4.249788
  C      -2.640861     -7.084721      3.260203
  H      -1.242944     -6.921996      4.883229
  H      -1.113767     -5.599405      3.725322
  H      -3.233548     -7.825530      3.812665
  H      -2.003564     -7.616337      2.534026
  H      -6.739797     -7.191006      3.180424
  H      -5.360206     -7.438302      4.247495
  H      -5.350176     -6.309530      1.400531
  H      -4.681380     -7.889243      1.891312
  H      -3.263245     -3.813547      0.114233
  H      -4.722727     -4.479226      0.811671
  H      -1.893718     -5.409195      1.534206
  H      -3.005041     -6.340142      0.483448
  C       1.474437      0.135538      1.428311
  C       0.347650     -0.847833      1.746597
  C      -0.690594     -1.069936      0.625020
  C      -1.394685      0.254397      0.279540
  C       0.022970     -1.566346     -0.648124
  C      -1.718808     -2.200106      0.958694
  C      -2.532659     -2.270918      2.271058
  C      -1.602734     -2.533575      3.489785
  C      -3.348647     -0.985978      2.500963
  C      -7.528945     -2.687900      0.580372
  C      -7.369540     -3.775191      1.641401
  C      -8.638327     -4.138948      2.442967
  C      -9.296446     -2.878656      3.036175
  C      -9.670836     -4.790882      1.501891
  C      -8.343884     -5.218880      3.525676
  C      -7.186508     -5.135199      4.574719
  C      -7.446007     -6.243250      5.623549
  C      -7.276629     -3.806493      5.321171
  C      -0.470663     -2.755077     10.023818
  C      -1.169796     -3.337327      8.794767
  C      -0.506180     -4.585145      8.156909
  C      -0.572973     -5.777775      9.121450
  C       0.976546     -4.278714      7.870832
  C      -1.127656     -4.902230      6.763634
  C      -2.541104     -5.521460      6.539683
  C      -3.634895     -4.769215      7.294813
  C      -2.642225     -7.004959      6.954716
  H       1.091923      1.135834      1.181634
  H       2.139368      0.246225      2.296577
  H       2.093917     -0.201145      0.585843
  H       0.791114     -1.822016      2.011734
  H      -0.177378     -0.494003      2.646125
  H      -2.248191      0.081490     -0.392371
  H      -1.766444      0.777296      1.169802
  H      -0.704500      0.935508     -0.236605
  H       0.625268     -2.464325     -0.442464
  H       0.686925     -0.797110     -1.063719
  H      -0.710730     -1.822373     -1.427295
  H      -2.435228     -2.159721      0.124601
  H      -1.177415     -3.156434      0.859829
  H      -1.312331     -1.617177      4.019373
  H      -0.693737     -3.079212      3.205113
  H      -2.119967     -3.175710      4.240626
  H      -4.121069     -1.187179      3.256759
  H      -2.725014     -0.151309      2.849980
  H      -3.860211     -0.677562      1.580072
  H      -6.577567     -2.532638      0.050787
  H      -8.285742     -2.944848     -0.174097
  H      -7.815653     -1.723477      1.022664
  H      -6.572365     -3.480693      2.337959
  H      -7.006488     -4.698045      1.156498
  H      -9.793323     -2.294314      2.249643
  H     -10.062734     -3.153330      3.775933
  H      -8.576199     -2.212423      3.528356
  H     -10.573380     -5.089012      2.056586
  H      -9.256160     -5.690686      1.023230
  H      -9.985572     -4.096698      0.710739
  H      -8.238851     -6.176250      2.993983
  H      -9.270295     -5.328968      4.114578
  H      -6.578964     -6.343647      6.291947
  H      -7.646578     -7.219054      5.163549
  H      -8.321963     -5.981765      6.233365
  H      -8.310251     -3.672186      5.667237
  H      -6.623274     -3.820410      6.204040
  H      -7.023359     -2.954108      4.679907
  H      -0.336570     -3.507825     10.813604
  H       0.518583     -2.343059      9.784567
  H      -1.069190     -1.939333     10.453764
  H      -1.240951     -2.555319      8.017461
  H      -2.202251     -3.588967      9.074099
  H      -0.218147     -6.699519      8.638781
  H      -1.593079     -5.956095      9.489062
  H       0.065231     -5.602161      9.998510
  H       1.461383     -5.137098      7.383222
  H       1.529526     -4.067079      8.795337
  H       1.081602     -3.408073      7.204898
  H      -0.411798     -5.568734      6.258740
  H      -1.115643     -3.958825      6.192240
  H      -3.592864     -5.018685      8.361904
  H      -3.526479     -3.684543      7.186139
  H      -4.625846     -5.062470      6.919473
  H      -3.556834     -7.445933      6.532815
  H      -1.783126     -7.599367      6.619881
  H      -2.694106     -7.100973      8.044841
  N      -4.587400     -2.890649      4.977641
  N      -4.847072     -1.849297      5.847926
  H      -5.519222     -1.157159      5.458470
  H      -3.997356     -1.307091      6.112920
  H      -5.266665     -2.192628      6.734516
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.573168749879
  N      -3.550322     -3.441215      2.205888
  C      -3.634819     -4.316034      1.024810
  C      -2.933364     -5.639548      1.312046
  N      -3.563660     -6.204392      2.542932
  C      -4.845230     -6.883407      2.226720
  C      -5.731775     -6.802538      3.444904
  N      -5.826441     -5.396359      3.905731
  Mo     -4.084117     -4.366834      3.960135
  N      -2.789929     -5.448745      5.039644
  C      -1.823764     -6.254004      4.250959
  C      -2.623213     -7.101576      3.270126
  H      -1.226071     -6.917510      4.889117
  H      -1.107948     -5.601939      3.721009
  H      -3.212617     -7.839808      3.829516
  H      -1.982744     -7.637275      2.549619
  H      -6.718599     -7.210021      3.183423
  H      -5.339795     -7.446277      4.254915
  H      -5.324133     -6.348004      1.398057
  H      -4.659122     -7.923283      1.907616
  H      -3.233464     -3.848286      0.118569
  H      -4.699179     -4.506949      0.811638
  H      -1.875286     -5.446129      1.537519
  H      -2.991197     -6.373694      0.488486
  C       1.458445      0.146780      1.363701
  C       0.343830     -0.844067      1.700727
  C      -0.714429     -1.069721      0.598774
  C      -1.437573      0.249308      0.273438
  C      -0.021352     -1.552940     -0.690688
  C      -1.725520     -2.211852      0.944628
  C      -2.523895     -2.296950      2.265636
  C      -1.581639     -2.554334      3.472148
  C      -3.353966     -1.024605      2.507813
  C      -7.517286     -2.613341      0.619572
  C      -7.349336     -3.712129      1.667167
  C      -8.616563     -4.100717      2.458838
  C      -9.276735     -2.857450      3.084692
  C      -9.648408     -4.730732      1.502224
  C      -8.319545     -5.205891      3.514880
  C      -7.159988     -5.143532      4.562577
  C      -7.429444     -6.256925      5.602827
  C      -7.233736     -3.821839      5.321736
  C      -0.543318     -2.744759     10.044958
  C      -1.218115     -3.327792      8.802869
  C      -0.540836     -4.574355      8.176988
  C      -0.613469     -5.764892      9.143455
  C       0.943612     -4.260696      7.908366
  C      -1.143520     -4.897440      6.776666
  C      -2.547250     -5.530413      6.534794
  C      -3.657708     -4.793462      7.278835
  C      -2.637907     -7.015203      6.946248
  H       1.065140      1.145460      1.127632
  H       2.139345      0.258758      2.219305
  H       2.063480     -0.183444      0.508250
  H       0.797450     -1.816435      1.955354
  H      -0.165619     -0.495754      2.611243
  H      -2.298793      0.071840     -0.387361
  H      -1.802116      0.761532      1.172762
  H      -0.762359      0.941721     -0.247560
  H       0.589461     -2.448898     -0.502180
  H       0.630660     -0.776875     -1.112374
  H      -0.767513     -1.807601     -1.458397
  H      -2.451897     -2.177452      0.118529
  H      -1.174830     -3.161956      0.837350
  H      -1.284673     -1.632108      3.987845
  H      -0.675114     -3.099743      3.179027
  H      -2.085881     -3.188917      4.232495
  H      -4.104457     -1.232162      3.283429
  H      -2.734388     -0.179111      2.837092
  H      -3.891254     -0.729039      1.597224
  H      -6.565160     -2.438424      0.097446
  H      -8.266401     -2.870546     -0.142348
  H      -7.819294     -1.658826      1.073085
  H      -6.559209     -3.415632      2.371145
  H      -6.971945     -4.624421      1.173437
  H      -9.769069     -2.250272      2.312722
  H     -10.047070     -3.152895      3.812154
  H      -8.558321     -2.206534      3.599557
  H     -10.548520     -5.047297      2.050595
  H      -9.231385     -5.615688      0.998420
  H      -9.967682     -4.016632      0.731007
  H      -8.215937     -6.152021      2.963048
  H      -9.244932     -5.328823      4.103012
  H      -6.565081     -6.366860      6.273273
  H      -7.633704     -7.228297      5.135131
  H      -8.305845     -5.995548      6.211987
  H      -8.266055     -3.679101      5.668839
  H      -6.582094     -3.855513      6.205332
  H      -6.967652     -2.964595      4.693379
  H      -0.426001     -3.496773     10.838097
  H       0.451097     -2.334267      9.825259
  H      -1.149416     -1.927836     10.461833
  H      -1.275536     -2.545670      8.024333
  H      -2.255583     -3.580199      9.062062
  H      -0.245452     -6.685272      8.668098
  H      -1.637572     -5.949436      9.496585
  H       0.010600     -5.583101     10.029388
  H       1.439848     -5.118796      7.431874
  H       1.483381     -4.040628      8.838710
  H       1.052025     -3.393066      7.239015
  H      -0.414986     -5.555842      6.278997
  H      -1.134612     -3.953405      6.206243
  H      -3.618877     -5.038570      8.347083
  H      -3.561945     -3.708364      7.168499
  H      -4.641639     -5.102127      6.897420
  H      -3.548007     -7.461700      6.520637
  H      -1.773279     -7.603242      6.614331
  H      -2.692932     -7.113471      8.036039
  N      -4.558894     -2.911639      4.971037
  N      -4.803821     -1.877951      5.851791
  H      -5.461290     -1.168803      5.467648
  H      -3.946205     -1.354789      6.130628
  H      -5.235019     -2.224907      6.731477
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.576228476037
  N      -3.517235     -3.477379      2.249471
  C      -3.627418     -4.318655      1.062264
  C      -2.935967     -5.644309      1.325518
  N      -3.558424     -6.221907      2.543226
  C      -4.832220     -6.894763      2.225526
  C      -5.719863     -6.809493      3.438786
  N      -5.811191     -5.412957      3.894601
  Mo     -4.079452     -4.399218      3.966470
  N      -2.795386     -5.472008      5.039018
  C      -1.832571     -6.256387      4.245512
  C      -2.619137     -7.107804      3.267051
  H      -1.222195     -6.912310      4.879485
  H      -1.129722     -5.592748      3.712937
  H      -3.200637     -7.851584      3.827399
  H      -1.972620     -7.637781      2.548084
  H      -6.706795     -7.213689      3.174839
  H      -5.328743     -7.451863      4.249728
  H      -5.307770     -6.359696      1.393548
  H      -4.650661     -7.935952      1.908742
  H      -3.220433     -3.840479      0.163518
  H      -4.695451     -4.493866      0.849228
  H      -1.875190     -5.459270      1.546369
  H      -3.004178     -6.361961      0.488909
  C       1.437734      0.156565      1.292394
  C       0.338339     -0.843079      1.661322
  C      -0.763097     -1.061086      0.596332
  C      -1.507440      0.258144      0.313288
  C      -0.118928     -1.524503     -0.727323
  C      -1.754007     -2.216463      0.964564
  C      -2.514357     -2.328145      2.307818
  C      -1.546412     -2.597080      3.481886
  C      -3.344700     -1.067288      2.587655
  C      -7.470755     -2.626820      0.589464
  C      -7.310676     -3.705491      1.656955
  C      -8.580158     -4.079357      2.450340
  C      -9.222676     -2.826219      3.072204
  C      -9.620717     -4.700462      1.500241
  C      -8.297043     -5.185058      3.508510
  C      -7.136457     -5.133112      4.552294
  C      -7.428228     -6.232931      5.602102
  C      -7.178299     -3.806827      5.307953
  C      -0.611946     -2.717908     10.035840
  C      -1.268008     -3.314373      8.789333
  C      -0.578593     -4.564284      8.182915
  C      -0.648686     -5.744679      9.161382
  C       0.905092     -4.241972      7.920458
  C      -1.170162     -4.904408      6.781221
  C      -2.563659     -5.552878      6.528825
  C      -3.689059     -4.831416      7.264545
  C      -2.641317     -7.037853      6.942017
  H       1.031529      1.157768      1.083161
  H       2.152204      0.260728      2.124401
  H       2.009716     -0.161581      0.409229
  H       0.803031     -1.818771      1.889373
  H      -0.135574     -0.505744      2.595758
  H      -2.390051      0.082149     -0.322562
  H      -1.845685      0.754677      1.232863
  H      -0.854969      0.964775     -0.220059
  H       0.500398     -2.422782     -0.573690
  H       0.515758     -0.738949     -1.161913
  H      -0.894570     -1.770091     -1.471726
  H      -2.505994     -2.176871      0.158439
  H      -1.199502     -3.162342      0.830453
  H      -1.227342     -1.671316      3.979073
  H      -0.649891     -3.144512      3.159702
  H      -2.026047     -3.219735      4.252433
  H      -4.061122     -1.280403      3.391065
  H      -2.719195     -0.221075      2.896799
  H      -3.914854     -0.773285      1.698695
  H      -6.517031     -2.459008      0.069137
  H      -8.213432     -2.900832     -0.167639
  H      -7.774395     -1.666493      1.020140
  H      -6.525271     -3.393424      2.355395
  H      -6.932818     -4.624803      1.188393
  H      -9.701269     -2.210783      2.298896
  H     -10.000513     -3.111818      3.794421
  H      -8.497083     -2.186731      3.588876
  H     -10.520959     -5.008228      2.052311
  H      -9.215131     -5.590446      0.997661
  H      -9.934926     -3.983439      0.730080
  H      -8.206378     -6.136215      2.962081
  H      -9.223503     -5.294294      4.096628
  H      -6.568432     -6.350313      6.275350
  H      -7.647055     -7.206318      5.144915
  H      -8.301354     -5.952185      6.205902
  H      -8.207939     -3.641422      5.657954
  H      -6.526635     -3.859359      6.191532
  H      -6.887910     -2.952229      4.684160
  H      -0.507628     -3.461506     10.839222
  H       0.386624     -2.310655      9.826909
  H      -1.224491     -1.895923     10.433992
  H      -1.316016     -2.539217      8.002463
  H      -2.309240     -3.565738      9.035720
  H      -0.267737     -6.666483      8.698171
  H      -1.674435     -5.934971      9.507089
  H      -0.034240     -5.548022     10.051450
  H       1.412426     -5.102806      7.459746
  H       1.436308     -4.003569      8.851709
  H       1.010224     -3.382926      7.239356
  H      -0.430646     -5.556313      6.289418
  H      -1.168662     -3.962659      6.206682
  H      -3.649243     -5.067421      8.331688
  H      -3.604608     -3.749273      7.152332
  H      -4.664018     -5.153806      6.882358
  H      -3.548804     -7.489885      6.518711
  H      -1.773239     -7.622641      6.612984
  H      -2.695114     -7.133545      8.031505
  N      -4.494958     -2.932388      4.978359
  N      -4.685093     -1.917525      5.878120
  H      -5.281234     -1.150798      5.503068
  H      -3.798973     -1.454337      6.205528
  H      -5.160808     -2.278572      6.726188
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.577191203687
  N      -3.528668     -3.484654      2.285590
  C      -3.688960     -4.303318      1.094239
  C      -3.002264     -5.633232      1.322252
  N      -3.595871     -6.217130      2.544586
  C      -4.873274     -6.888485      2.251678
  C      -5.741714     -6.799359      3.478373
  N      -5.820373     -5.405094      3.931680
  Mo     -4.090903     -4.411863      3.981930
  N      -2.798095     -5.482406      5.031860
  C      -1.850358     -6.249964      4.216321
  C      -2.645383     -7.099963      3.249052
  H      -1.221025     -6.904267      4.831630
  H      -1.164797     -5.577629      3.672214
  H      -3.214372     -7.847803      3.817695
  H      -2.006075     -7.627456      2.520844
  H      -6.733840     -7.199973      3.225980
  H      -5.340864     -7.443640      4.282403
  H      -5.361915     -6.354718      1.427288
  H      -4.703542     -7.931743      1.933757
  H      -3.299359     -3.825772      0.190090
  H      -4.763839     -4.464424      0.906570
  H      -1.934233     -5.457137      1.513189
  H      -3.099707     -6.338171      0.476393
  C       1.407015      0.119484      1.335908
  C       0.296744     -0.869136      1.680443
  C      -0.807521     -1.044303      0.618309
  C      -1.538278      0.288478      0.376634
  C      -0.176067     -1.482294     -0.719273
  C      -1.801276     -2.196328      0.968110
  C      -2.532405     -2.336361      2.326133
  C      -1.529003     -2.624159      3.461152
  C      -3.347934     -1.075532      2.641919
  C      -7.373506     -2.736082      0.522816
  C      -7.241775     -3.757390      1.658876
  C      -8.541832     -4.096222      2.418970
  C      -9.199068     -2.817535      2.977808
  C      -9.556035     -4.747655      1.453194
  C      -8.292550     -5.165323      3.523416
  C      -7.143371     -5.094857      4.580050
  C      -7.454124     -6.160457      5.659564
  C      -7.167250     -3.747136      5.301181
  C      -0.636018     -2.719249     10.018661
  C      -1.279960     -3.319596      8.767189
  C      -0.576693     -4.563039      8.161946
  C      -0.636144     -5.745614      9.140045
  C       0.904553     -4.225490      7.898904
  C      -1.167013     -4.906503      6.760966
  C      -2.553851     -5.570843      6.512465
  C      -3.684474     -4.869726      7.262889
  C      -2.607247     -7.058822      6.922566
  H       1.014665      1.130099      1.155032
  H       2.119747      0.190869      2.166589
  H       1.971914     -0.186623      0.444712
  H       0.746148     -1.856161      1.880710
  H      -0.169447     -0.546521      2.623767
  H      -2.420261      0.138690     -0.261508
  H      -1.871112      0.762952      1.309613
  H      -0.880443      1.000611     -0.137185
  H       0.431048     -2.392036     -0.592812
  H       0.465626     -0.695749     -1.133220
  H      -0.955138     -1.697545     -1.465066
  H      -2.564981     -2.129051      0.178792
  H      -1.254812     -3.140737      0.801836
  H      -1.173719     -1.702677      3.941628
  H      -0.651978     -3.177373      3.097375
  H      -1.990459     -3.239365      4.246808
  H      -4.034906     -1.291220      3.473826
  H      -2.704221     -0.233957      2.929884
  H      -3.950441     -0.775996      1.771702
  H      -6.395045     -2.584230      0.040726
  H      -8.080857     -3.065864     -0.262267
  H      -7.716390     -1.749272      0.892028
  H      -6.485219     -3.396064      2.381173
  H      -6.831219     -4.705762      1.250423
  H      -9.645276     -2.225059      2.165083
  H     -10.008235     -3.071848      3.680011
  H      -8.484563     -2.168179      3.503645
  H     -10.474937     -5.034748      1.987170
  H      -9.134964     -5.656026      0.991523
  H      -9.846862     -4.056216      0.649233
  H      -8.198494     -6.135441      3.009190
  H      -9.231582     -5.245464      4.097679
  H      -6.600010     -6.266655      6.345858
  H      -7.676612     -7.146164      5.230233
  H      -8.331122     -5.852136      6.246077
  H      -8.194225     -3.553945      5.638675
  H      -6.521344     -3.788531      6.192048
  H      -6.851190     -2.917830      4.661656
  H      -0.533862     -3.462808     10.822725
  H       0.361782     -2.305989      9.816359
  H      -1.256648     -1.900485     10.411745
  H      -1.328551     -2.542835      7.981012
  H      -2.320911     -3.579589      9.007935
  H      -0.243698     -6.662990      8.676357
  H      -1.661875     -5.947612      9.483185
  H      -0.025915     -5.543008     10.031793
  H       1.421360     -5.082323      7.440322
  H       1.432916     -3.979916      8.830161
  H       1.000768     -3.366126      7.215586
  H      -0.420963     -5.547430      6.262652
  H      -1.179979     -3.961589      6.189593
  H      -3.627333     -5.107784      8.332889
  H      -3.612719     -3.784587      7.152660
  H      -4.663324     -5.205327      6.889316
  H      -3.518354     -7.518653      6.510608
  H      -1.736831     -7.634220      6.579245
  H      -2.644255     -7.157923      8.014513
  N      -4.442176     -2.917093      5.001420
  N      -4.583796     -1.888389      5.917658
  H      -5.185328     -1.107490      5.564025
  H      -3.676779     -1.452921      6.216698
  H      -5.043375     -2.223538      6.787658
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.578006867575
  N      -3.475930     -3.532712      2.258034
  C      -3.651733     -4.349758      1.069765
  C      -2.971562     -5.680967      1.302694
  N      -3.561842     -6.253459      2.531124
  C      -4.837457     -6.932682      2.246164
  C      -5.710657     -6.830901      3.470386
  N      -5.793063     -5.433025      3.909252
  Mo     -4.067574     -4.444048      3.950156
  N      -2.780695     -5.491994      5.021406
  C      -1.825249     -6.255448      4.211865
  C      -2.609378     -7.122435      3.250614
  H      -1.186959     -6.899895      4.831524
  H      -1.146376     -5.581755      3.660126
  H      -3.176145     -7.866548      3.827797
  H      -1.961820     -7.657414      2.534173
  H      -6.701309     -7.238310      3.221148
  H      -5.306551     -7.466353      4.281540
  H      -5.326794     -6.412154      1.412356
  H      -4.666822     -7.981136      1.943506
  H      -3.260305     -3.883983      0.161503
  H      -4.727606     -4.505198      0.885487
  H      -1.901006     -5.508981      1.482413
  H      -3.077784     -6.388750      0.459248
  C       1.392009      0.180247      1.281857
  C       0.301075     -0.830874      1.636188
  C      -0.802602     -1.035105      0.578860
  C      -1.563598      0.281322      0.332573
  C      -0.163024     -1.459145     -0.756509
  C      -1.771529     -2.210964      0.931242
  C      -2.496803     -2.370429      2.290835
  C      -1.480352     -2.655211      3.415430
  C      -3.323359     -1.113500      2.607615
  C      -7.418504     -2.659783      0.584055
  C      -7.272777     -3.715754      1.677321
  C      -8.541538     -4.050143      2.484459
  C      -9.136120     -2.780760      3.114579
  C      -9.607869     -4.639228      1.546977
  C      -8.275475     -5.159903      3.542176
  C      -7.107179     -5.126459      4.574569
  C      -7.408813     -6.214477      5.633927
  C      -7.104078     -3.797350      5.325691
  C      -0.769614     -2.718441     10.066912
  C      -1.368025     -3.313980      8.790388
  C      -0.641319     -4.552012      8.202514
  C      -0.722293     -5.737400      9.173631
  C       0.843133     -4.205337      7.982809
  C      -1.189980     -4.896131      6.786819
  C      -2.559928     -5.580070      6.501540
  C      -3.720252     -4.900669      7.226484
  C      -2.597720     -7.069815      6.910215
  H       0.978425      1.181652      1.093771
  H       2.105168      0.271353      2.110585
  H       1.961358     -0.120115      0.393267
  H       0.769935     -1.807889      1.843107
  H      -0.169976     -0.510984      2.575870
  H      -2.439052      0.108936     -0.308930
  H      -1.911930      0.748950      1.261499
  H      -0.918987      1.009602     -0.178968
  H       0.463480     -2.355313     -0.627903
  H       0.461607     -0.657555     -1.171286
  H      -0.937566     -1.692363     -1.500409
  H      -2.539287     -2.157719      0.144909
  H      -1.205777     -3.144494      0.763628
  H      -1.109599     -1.729829      3.877893
  H      -0.611968     -3.213512      3.039569
  H      -1.935649     -3.261898      4.212025
  H      -3.997937     -1.333598      3.446786
  H      -2.681504     -0.261883      2.882777
  H      -3.938993     -0.824079      1.741554
  H      -6.466338     -2.517799      0.057831
  H      -8.164018     -2.941288     -0.164850
  H      -7.707455     -1.687776      0.992734
  H      -6.482592     -3.399301      2.366326
  H      -6.912879     -4.649183      1.227906
  H      -9.591770     -2.144070      2.343518
  H      -9.923872     -3.042804      3.835634
  H      -8.386671     -2.173903      3.633837
  H     -10.505321     -4.928512      2.112272
  H      -9.231086     -5.535136      1.035824
  H      -9.914771     -3.911467      0.784148
  H      -8.202740     -6.112050      2.995882
  H      -9.198819     -5.252258      4.137282
  H      -6.548128     -6.335752      6.307068
  H      -7.637347     -7.190590      5.186489
  H      -8.277869     -5.918268      6.236271
  H      -8.122265     -3.598533      5.681688
  H      -6.448735     -3.868000      6.205564
  H      -6.778944     -2.960581      4.700844
  H      -0.697265     -3.465501     10.870046
  H       0.235071     -2.304630      9.901818
  H      -1.403096     -1.900964     10.439991
  H      -1.390559     -2.532885      8.008379
  H      -2.416028     -3.578242      8.994478
  H      -0.308332     -6.650536      8.718991
  H      -1.756118     -5.948097      9.483175
  H      -0.142256     -5.531975     10.084015
  H       1.377620     -5.059588      7.539966
  H       1.341881     -3.955792      8.927738
  H       0.953284     -3.346043      7.302917
  H      -0.424334     -5.525170      6.304288
  H      -1.200438     -3.948706      6.220220
  H      -3.678281     -5.135974      8.297285
  H      -3.668215     -3.810790      7.116836
  H      -4.683092     -5.259046      6.833039
  H      -3.496461     -7.541468      6.485918
  H      -1.716017     -7.633588      6.578945
  H      -2.648224     -7.169543      8.000312
  N      -4.401169     -2.923275      4.920680
  N      -4.530187     -1.878354      5.806714
  H      -5.136932     -1.129268      5.449766
  H      -3.627417     -1.442859      6.060534
  H      -4.977684     -2.172164      6.697716
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.577745902493
  N      -3.422234     -3.531677      2.277297
  C      -3.605947     -4.335315      1.075459
  C      -2.938822     -5.679120      1.301018
  N      -3.536332     -6.251217      2.529941
  C      -4.816357     -6.930393      2.237509
  C      -5.699743     -6.837034      3.457533
  N      -5.783473     -5.440251      3.905196
  Mo     -4.052267     -4.455013      3.957668
  N      -2.774071     -5.509840      5.038176
  C      -1.807254     -6.263485      4.227331
  C      -2.587515     -7.126852      3.255202
  H      -1.165610     -6.910161      4.842136
  H      -1.129008     -5.583329      3.682507
  H      -3.161189     -7.871421      3.824670
  H      -1.934853     -7.662044      2.543916
  H      -6.690213     -7.242500      3.199819
  H      -5.300227     -7.479435      4.266394
  H      -5.301477     -6.407084      1.402598
  H      -4.645794     -7.977595      1.932401
  H      -3.204968     -3.865233      0.170150
  H      -4.681934     -4.479663      0.883720
  H      -1.865385     -5.520522      1.478287
  H      -3.053210     -6.380718      0.453963
  C       1.394859      0.307492      1.099514
  C       0.341116     -0.725337      1.547016
  C      -0.783660     -1.035013      0.522652
  C      -1.594945      0.238160      0.208049
  C      -0.149865     -1.500506     -0.802274
  C      -1.718306     -2.231400      0.943286
  C      -2.441001     -2.372747      2.309675
  C      -1.433664     -2.667241      3.442793
  C      -3.264878     -1.106838      2.603494
  C      -7.469235     -2.564468      0.651019
  C      -7.298666     -3.647119      1.708394
  C      -8.559455     -4.027624      2.513254
  C      -9.168086     -2.790467      3.195196
  C      -9.622955     -4.599907      1.560647
  C      -8.272531     -5.167180      3.532093
  C      -7.103103     -5.149911      4.564564
  C      -7.398650     -6.265944      5.594425
  C      -7.105266     -3.838704      5.343319
  C      -0.830046     -2.729078     10.103258
  C      -1.408361     -3.325758      8.818881
  C      -0.682276     -4.572468      8.253428
  C      -0.785776     -5.746534      9.233704
  C       0.806040     -4.235802      8.058423
  C      -1.207490     -4.923637      6.830670
  C      -2.570066     -5.611991      6.518146
  C      -3.748273     -4.945408      7.224681
  C      -2.606830     -7.105816      6.912108
  H       0.940504      1.279366      0.854719
  H       2.129392      0.478793      1.909371
  H       1.957230     -0.024101      0.217052
  H       0.849478     -1.670186      1.806873
  H      -0.122451     -0.365377      2.475242
  H      -2.474980     -0.003057     -0.414106
  H      -1.949000      0.743811      1.111804
  H      -0.978405      0.962204     -0.353378
  H       0.513495     -2.362667     -0.635095
  H       0.441041     -0.695129     -1.273135
  H      -0.931661     -1.803527     -1.520217
  H      -2.496178     -2.229846      0.160350
  H      -1.131134     -3.156150      0.804397
  H      -1.051141     -1.748771      3.904039
  H      -0.573097     -3.237168      3.069618
  H      -1.901752     -3.270574      4.237735
  H      -3.954309     -1.316451      3.424445
  H      -2.623509     -0.258105      2.884222
  H      -3.859776     -0.820563      1.727607
  H      -6.519481     -2.389344      0.124835
  H      -8.213283     -2.838500     -0.101237
  H      -7.774505     -1.612261      1.090850
  H      -6.508308     -3.336484      2.399512
  H      -6.926650     -4.559849      1.226540
  H      -9.629910     -2.131270      2.448533
  H      -9.954430     -3.088830      3.906758
  H      -8.423812     -2.194110      3.738432
  H     -10.512415     -4.928083      2.122370
  H      -9.233859     -5.468356      1.010547
  H      -9.947761     -3.849434      0.829920
  H      -8.190096     -6.099569      2.955127
  H      -9.192120     -5.290117      4.129708
  H      -6.540111     -6.393595      6.269049
  H      -7.612804     -7.232149      5.119188
  H      -8.274923     -5.995550      6.199813
  H      -8.123553     -3.648165      5.701167
  H      -6.452160     -3.923067      6.221055
  H      -6.775650     -2.992701      4.734712
  H      -0.785025     -3.470797     10.911473
  H       0.181990     -2.329693      9.957073
  H      -1.459479     -1.901738     10.456482
  H      -1.406727     -2.549797      8.033413
  H      -2.461100     -3.578901      9.003576
  H      -0.367134     -6.664470      8.796891
  H      -1.823850     -5.950727      9.524683
  H      -0.222493     -5.532845     10.152130
  H       1.342265     -5.096989      7.635827
  H       1.288293     -3.977307      9.009073
  H       0.933167     -3.386067      7.371600
  H      -0.434706     -5.551870      6.363010
  H      -1.207571     -3.979005      6.262085
  H      -3.731212     -5.192899      8.290693
  H      -3.702477     -3.853688      7.129671
  H      -4.695180     -5.304393      6.804251
  H      -3.497975     -7.576267      6.474182
  H      -1.721173     -7.662418      6.583365
  H      -2.668145     -7.215762      7.998898
  N      -4.368309     -2.921797      4.920018
  N      -4.492596     -1.866805      5.815449
  H      -5.004178     -1.033333      5.401900
  H      -3.583987     -1.472840      6.197344
  H      -5.036337     -2.191253      6.640404
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.578920941845
  N      -3.444544     -3.504184      2.281002
  C      -3.622199     -4.310201      1.080259
  C      -2.953645     -5.653101      1.312108
  N      -3.550735     -6.221023      2.542885
  C      -4.825057     -6.906390      2.247137
  C      -5.709386     -6.819874      3.464690
  N      -5.802374     -5.424666      3.914029
  Mo     -4.080361     -4.421714      3.965795
  N      -2.791786     -5.465964      5.048795
  C      -1.821538     -6.216146      4.238585
  C      -2.599100     -7.089461      3.271337
  H      -1.172632     -6.854652      4.854217
  H      -1.150986     -5.532516      3.689495
  H      -3.169252     -7.833677      3.843400
  H      -1.945107     -7.623356      2.561522
  H      -6.696411     -7.229542      3.203602
  H      -5.308835     -7.460770      4.273006
  H      -5.311165     -6.385137      1.411965
  H      -4.646802     -7.951418      1.941796
  H      -3.216975     -3.839414      0.175724
  H      -4.697337     -4.457145      0.884565
  H      -1.880927     -5.493576      1.489285
  H      -3.067494     -6.358221      0.469101
  C       1.428992      0.214076      1.182566
  C       0.341851     -0.783071      1.596024
  C      -0.769594     -1.047106      0.553370
  C      -1.539166      0.249168      0.249859
  C      -0.134077     -1.521355     -0.768973
  C      -1.733458     -2.216876      0.951083
  C      -2.467722     -2.342383      2.310950
  C      -1.465979     -2.620700      3.453585
  C      -3.292324     -1.075247      2.588679
  C      -7.497228     -2.588943      0.629531
  C      -7.305573     -3.644749      1.718220
  C      -8.583944     -4.066052      2.483945
  C      -9.264325     -2.841706      3.136904
  C      -9.600826     -4.688582      1.500033
  C      -8.285126     -5.190262      3.517388
  C      -7.127813     -5.144557      4.566064
  C      -7.422428     -6.257596      5.599904
  C      -7.153415     -3.828336      5.339501
  C      -0.698882     -2.760874     10.103721
  C      -1.319475     -3.330017      8.827098
  C      -0.628216     -4.581098      8.228713
  C      -0.719523     -5.762326      9.203725
  C       0.860449     -4.266144      7.992830
  C      -1.197932     -4.908240      6.815361
  C      -2.577948     -5.570143      6.527270
  C      -3.735357     -4.885273      7.249590
  C      -2.632673     -7.062731      6.919130
  H       1.010731      1.200607      0.945328
  H       2.148319      0.352551      2.004061
  H       1.994211     -0.127858      0.306167
  H       0.815775     -1.744000      1.849826
  H      -0.123672     -0.416998      2.522086
  H      -2.412081      0.042552     -0.387485
  H      -1.892562      0.752356      1.157091
  H      -0.897697      0.958799     -0.289536
  H       0.498608     -2.405033     -0.607020
  H       0.484977     -0.734135     -1.219967
  H      -0.912550     -1.790962     -1.499649
  H      -2.499968     -2.195749      0.161348
  H      -1.165539     -3.151787      0.812849
  H      -1.089294     -1.693676      3.906489
  H      -0.601647     -3.193331      3.092051
  H      -1.933446     -3.218531      4.249769
  H      -3.990314     -1.277219      3.401269
  H      -2.655354     -0.227326      2.871172
  H      -3.875191     -0.795631      1.706651
  H      -6.528312     -2.375472      0.141947
  H      -8.201253     -2.923234     -0.156129
  H      -7.878009     -1.633537      1.041344
  H      -6.549569     -3.277015      2.439555
  H      -6.865371     -4.560509      1.264954
  H      -9.725740     -2.207045      2.368233
  H     -10.065997     -3.160462      3.824844
  H      -8.558214     -2.211806      3.702371
  H     -10.496599     -5.047286      2.037534
  H      -9.160089     -5.547727      0.963989
  H      -9.935544     -3.954753      0.755503
  H      -8.169286     -6.125413      2.945443
  H      -9.213778     -5.331788      4.100093
  H      -6.569596     -6.372893      6.284700
  H      -7.622155     -7.228458      5.127301
  H      -8.308487     -5.992210      6.194974
  H      -8.178020     -3.651160      5.694545
  H      -6.498543     -3.897841      6.219069
  H      -6.835569     -2.978780      4.727405
  H      -0.648595     -3.513132     10.902495
  H       0.315910     -2.379147      9.937497
  H      -1.304309     -1.925717     10.482331
  H      -1.324323     -2.544744      8.049909
  H      -2.370492     -3.568025      9.034984
  H      -0.323372     -6.679703      8.748864
  H      -1.751680     -5.956981      9.522148
  H      -0.129391     -5.564119     10.108803
  H       1.371852     -5.131050      7.548954
  H       1.373563     -4.022323      8.932437
  H       0.981118     -3.413882      7.307198
  H      -0.447284     -5.544354      6.321812
  H      -1.196478     -3.959562      6.253603
  H      -3.713984     -5.131862      8.315950
  H      -3.672006     -3.800117      7.154633
  H      -4.690715     -5.227272      6.837654
  H      -3.539927     -7.517229      6.496249
  H      -1.762123     -7.632824      6.572036
  H      -2.675692     -7.173076      8.008010
  N      -4.427708     -2.895662      4.915594
  N      -4.563839     -1.850624      5.790920
  H      -5.097932     -1.064169      5.384192
  H      -3.663752     -1.438719      6.123187
  H      -5.080931     -2.161412      6.635218
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.578428490236
  N      -3.482645     -3.512453      2.276266
  C      -3.691616     -4.311589      1.074565
  C      -3.026078     -5.658823      1.283334
  N      -3.599385     -6.227768      2.524555
  C      -4.879108     -6.909879      2.247412
  C      -5.738981     -6.830558      3.479068
  N      -5.818849     -5.437907      3.946516
  Mo     -4.098453     -4.432729      3.963187
  N      -2.785454     -5.478123      5.014892
  C      -1.833590     -6.227941      4.183403
  C      -2.633863     -7.099101      3.232435
  H      -1.171156     -6.866489      4.782188
  H      -1.176887     -5.543031      3.619868
  H      -3.194054     -7.842839      3.814896
  H      -1.995896     -7.633160      2.508280
  H      -6.730095     -7.233410      3.227195
  H      -5.329136     -7.481599      4.271537
  H      -5.378422     -6.381758      1.425574
  H      -4.708173     -7.952703      1.931317
  H      -3.303349     -3.840379      0.164563
  H      -4.772497     -4.452550      0.900940
  H      -1.948146     -5.507399      1.435795
  H      -3.165643     -6.359508      0.440395
  C       1.386050      0.121979      1.337821
  C       0.276869     -0.861315      1.666312
  C      -0.806958     -1.043599      0.593201
  C      -1.548380      0.281246      0.351400
  C      -0.158283     -1.474276     -0.739545
  C      -1.784850     -2.203466      0.931197
  C      -2.508271     -2.348759      2.292848
  C      -1.480505     -2.626655      3.410913
  C      -3.327591     -1.087167      2.600989
  C      -7.310118     -2.753675      0.567660
  C      -7.225125     -3.790374      1.691075
  C      -8.516179     -4.061825      2.481517
  C      -9.073733     -2.762882      3.080797
  C      -9.591382     -4.624098      1.536630
  C      -8.294475     -5.165870      3.558108
  C      -7.140481     -5.142996      4.610295
  C      -7.457970     -6.234958      5.662939
  C      -7.139657     -3.819723      5.371229
  C      -0.799495     -2.715459     10.051348
  C      -1.379137     -3.314932      8.767828
  C      -0.624033     -4.535628      8.174771
  C      -0.665029     -5.723654      9.152871
  C       0.854665     -4.153457      7.938580
  C      -1.183885     -4.884402      6.762628
  C      -2.550431     -5.582320      6.490692
  C      -3.712029     -4.919913      7.234610
  C      -2.565977     -7.076879      6.883845
  H       0.993690      1.129319      1.147181
  H       2.077734      0.197601      2.177496
  H       1.967139     -0.190755      0.458988
  H       0.725333     -1.844668      1.877082
  H      -0.204461     -0.530368      2.601304
  H      -2.409459      0.128118     -0.308214
  H      -1.910898      0.744730      1.280842
  H      -0.887540      1.001677     -0.138318
  H       0.453667     -2.380970     -0.613641
  H       0.480951     -0.685387     -1.140052
  H      -0.925719     -1.689794     -1.492874
  H      -2.547632     -2.144110      0.144815
  H      -1.226409     -3.139851      0.762557
  H      -1.087222     -1.699598      3.852615
  H      -0.626390     -3.202985      3.026481
  H      -1.932751     -3.220781      4.217532
  H      -4.008971     -1.297806      3.437343
  H      -2.682192     -0.242686      2.871450
  H      -3.936940     -0.801976      1.731614
  H      -6.343747     -2.655896      0.063396
  H      -8.042463     -3.021865     -0.199573
  H      -7.579659     -1.765921      0.953322
  H      -6.442079     -3.489427      2.394846
  H      -6.886942     -4.743431      1.264780
  H      -9.490938     -2.119376      2.290384
  H      -9.882401     -2.980113      3.788763
  H      -8.312231     -2.184875      3.607030
  H     -10.497240     -4.880249      2.097111
  H      -9.236717     -5.533109      1.035458
  H      -9.874253     -3.895025      0.763575
  H      -8.220150     -6.123033      3.017391
  H      -9.230556     -5.239526      4.135806
  H      -6.607641     -6.363281      6.348406
  H      -7.684000     -7.207109      5.209053
  H      -8.334162     -5.937862      6.254818
  H      -8.158664     -3.620874      5.731489
  H      -6.475458     -3.888724      6.248204
  H      -6.814594     -2.985654      4.743920
  H      -0.724743     -3.465515     10.853739
  H       0.201187     -2.287268      9.896273
  H      -1.448418     -1.906886     10.421735
  H      -1.413595     -2.527978      7.988842
  H      -2.423501     -3.602685      8.965259
  H      -0.223876     -6.625953      8.700769
  H      -1.693793     -5.966812      9.469373
  H      -0.085624     -5.497175     10.060531
  H       1.407227     -4.998597      7.497593
  H       1.357963     -3.884500      8.879054
  H       0.937947     -3.294892      7.248584
  H      -0.414166     -5.499317      6.264153
  H      -1.216519     -3.933720      6.198627
  H      -3.666692     -5.165832      8.306085
  H      -3.672371     -3.831319      7.134223
  H      -4.674140     -5.281754      6.838393
  H      -3.474715     -7.550870      6.478082
  H      -1.688053     -7.628265      6.517967
  H      -2.584928     -7.189359      7.976182
  N      -4.424126     -2.906323      4.949141
  N      -4.536106     -1.857305      5.849861
  H      -5.098286     -1.067637      5.470819
  H      -3.619657     -1.456695      6.141741
  H      -5.016463     -2.152687      6.725072
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.580308424668
  N      -3.428530     -3.526052      2.285033
  C      -3.637562     -4.324297      1.082665
  C      -2.983822     -5.677138      1.298173
  N      -3.568785     -6.238046      2.538380
  C      -4.849996     -6.917062      2.255760
  C      -5.720436     -6.830265      3.482086
  N      -5.797647     -5.436158      3.944280
  Mo     -4.073107     -4.437410      3.967541
  N      -2.771920     -5.481508      5.033731
  C      -1.816642     -6.239090      4.211514
  C      -2.613037     -7.111117      3.258265
  H      -1.160260     -6.878837      4.817488
  H      -1.152961     -5.559446      3.649014
  H      -3.182319     -7.848805      3.840439
  H      -1.971619     -7.653032      2.542333
  H      -6.712934     -7.229217      3.225296
  H      -5.319258     -7.481660      4.280990
  H      -5.341169     -6.389955      1.427338
  H      -4.680635     -7.962554      1.945249
  H      -3.240951     -3.858264      0.174406
  H      -4.717782     -4.458126      0.903079
  H      -1.904984     -5.534649      1.454127
  H      -3.125524     -6.378780      0.456215
  C       1.389515      0.253000      1.154581
  C       0.318069     -0.760590      1.569901
  C      -0.801372     -1.025064      0.535328
  C      -1.593226      0.267237      0.255298
  C      -0.172310     -1.475912     -0.800919
  C      -1.745650     -2.210797      0.931888
  C      -2.460630     -2.356818      2.302070
  C      -1.435991     -2.633764      3.424620
  C      -3.292660     -1.099643      2.606037
  C      -7.392898     -2.664315      0.592615
  C      -7.251991     -3.708755      1.702033
  C      -8.533416     -4.045640      2.490556
  C      -9.138537     -2.776871      3.118043
  C      -9.590289     -4.630321      1.533616
  C      -8.277582     -5.162922      3.545485
  C      -7.122853     -5.140772      4.597838
  C      -7.438461     -6.243401      5.637825
  C      -7.125378     -3.823907      5.368573
  C      -0.818364     -2.767101     10.121582
  C      -1.385335     -3.340700      8.821049
  C      -0.653448     -4.577229      8.236589
  C      -0.745883     -5.764246      9.205050
  C       0.834499     -4.234001      8.034253
  C      -1.190609     -4.909781      6.813350
  C      -2.558061     -5.590384      6.511944
  C      -3.726944     -4.922007      7.235099
  C      -2.594511     -7.084485      6.900860
  H       0.954718      1.238276      0.929065
  H       2.115075      0.391873      1.971197
  H       1.953209     -0.075100      0.269029
  H       0.807761     -1.719775      1.811589
  H      -0.144816     -0.407196      2.505147
  H      -2.469954      0.059270     -0.378484
  H      -1.947410      0.753999      1.173531
  H      -0.964489      0.993698     -0.281560
  H       0.476315     -2.355271     -0.656474
  H       0.431676     -0.674818     -1.250619
  H      -0.956346     -1.746165     -1.526412
  H      -2.523416     -2.188380      0.152746
  H      -1.167492     -3.138512      0.775588
  H      -1.039244     -1.708233      3.862332
  H      -0.585023     -3.215894      3.044201
  H      -1.893427     -3.222889      4.233726
  H      -3.971015     -1.315619      3.444058
  H      -2.652911     -0.246191      2.871941
  H      -3.908085     -0.821684      1.736438
  H      -6.427775     -2.513174      0.089595
  H      -8.116783     -2.965729     -0.177182
  H      -7.711830     -1.689718      0.988969
  H      -6.476409     -3.374856      2.406687
  H      -6.871331     -4.646957      1.264262
  H      -9.574038     -2.133274      2.339938
  H      -9.945036     -3.036676      3.818353
  H      -8.397171     -2.179949      3.661307
  H     -10.489106     -4.933299      2.089447
  H      -9.201365     -5.516521      1.010550
  H      -9.900571     -3.895067      0.778336
  H      -8.188431     -6.108990      2.988463
  H      -9.210201     -5.264629      4.125658
  H      -6.589828     -6.373441      6.325126
  H      -7.657266     -7.212270      5.172437
  H      -8.318507     -5.956876      6.229304
  H      -8.144111     -3.628046      5.727463
  H      -6.464442     -3.899404      6.245579
  H      -6.797032     -2.985827      4.749841
  H      -0.786721     -3.522112     10.919766
  H       0.197909     -2.370192      9.993083
  H      -1.448712     -1.940963     10.481149
  H      -1.378886     -2.550083      8.048380
  H      -2.440198     -3.599301      8.992634
  H      -0.318726     -6.673739      8.757497
  H      -1.783046     -5.981137      9.496867
  H      -0.182748     -5.556205     10.125464
  H       1.372941     -5.090925      7.602644
  H       1.321640     -3.979788      8.984564
  H       0.954369     -3.379007      7.350792
  H      -0.422999     -5.533528      6.327424
  H      -1.197298     -3.958184      6.254550
  H      -3.703171     -5.168756      8.303770
  H      -3.681704     -3.833455      7.138497
  H      -4.679314     -5.279237      6.820877
  H      -3.500215     -7.548300      6.482749
  H      -1.719405     -7.643728      6.545683
  H      -2.628912     -7.197509      7.990270
  N      -4.393438     -2.905745      4.935728
  N      -4.500618     -1.851429      5.827868
  H      -5.048585     -1.057120      5.440068
  H      -3.582816     -1.460194      6.126383
  H      -4.992322     -2.137136      6.698771
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.580120171278
  N      -3.405257     -3.537382      2.273933
  C      -3.609809     -4.327376      1.065648
  C      -2.963763     -5.683912      1.283322
  N      -3.559756     -6.244599      2.518401
  C      -4.834384     -6.930280      2.221344
  C      -5.717904     -6.853714      3.439980
  N      -5.807323     -5.463685      3.907934
  Mo     -4.091103     -4.448590      3.944654
  N      -2.789292     -5.478396      5.022760
  C      -1.824776     -6.231554      4.206484
  C      -2.608298     -7.112339      3.250603
  H      -1.162609     -6.862572      4.816780
  H      -1.166372     -5.547462      3.643412
  H      -3.180015     -7.849303      3.830720
  H      -1.958067     -7.654439      2.543258
  H      -6.706393     -7.257040      3.173652
  H      -5.319647     -7.506197      4.240710
  H      -5.320460     -6.403853      1.388878
  H      -4.655394     -7.973811      1.909847
  H      -3.200941     -3.860122      0.162894
  H      -4.688172     -4.456250      0.874475
  H      -1.885514     -5.546867      1.445265
  H      -3.103455     -6.382196      0.438964
  C       1.431178      0.205957      1.244554
  C       0.335586     -0.782986      1.634076
  C      -0.739322     -1.058557      0.566477
  C      -1.501835      0.233039      0.238979
  C      -0.067727     -1.538907     -0.730730
  C      -1.702860     -2.228639      0.943456
  C      -2.444971     -2.362079      2.297175
  C      -1.436492     -2.625176      3.435417
  C      -3.280751     -1.101303      2.572559
  C      -7.516243     -2.525776      0.705792
  C      -7.324793     -3.615041      1.753438
  C      -8.591050     -4.042900      2.533820
  C      -9.235493     -2.831473      3.238378
  C      -9.636164     -4.617154      1.555210
  C      -8.292243     -5.203750      3.524777
  C      -7.131962     -5.196446      4.567487
  C      -7.428386     -6.339053      5.567541
  C      -7.144664     -3.904908      5.379495
  C      -0.768070     -2.679701     10.046453
  C      -1.358519     -3.270338      8.765495
  C      -0.652674     -4.529230      8.203017
  C      -0.747277     -5.689587      9.201847
  C       0.836417     -4.207928      7.979669
  C      -1.205220     -4.887704      6.790534
  C      -2.574153     -5.575552      6.501150
  C      -3.746950     -4.908956      7.216665
  C      -2.604450     -7.066235      6.903054
  H       1.022220      1.187970      0.978515
  H       2.117798      0.359380      2.083745
  H       2.023272     -0.152090      0.397618
  H       0.798880     -1.740639      1.914252
  H      -0.156051     -0.401478      2.536330
  H      -2.347160      0.022702     -0.427914
  H      -1.889353      0.735857      1.130870
  H      -0.846563      0.943981     -0.274961
  H       0.559767     -2.420270     -0.549225
  H       0.559602     -0.753241     -1.165038
  H      -0.821736     -1.813180     -1.478946
  H      -2.460237     -2.202509      0.148681
  H      -1.132603     -3.161815      0.803918
  H      -1.044642     -1.693543      3.863992
  H      -0.582227     -3.212186      3.071341
  H      -1.900206     -3.207660      4.241845
  H      -3.978199     -1.307535      3.383811
  H      -2.650931     -0.247449      2.851840
  H      -3.866006     -0.829806      1.690374
  H      -6.557559     -2.308064      0.204016
  H      -8.235380     -2.823343     -0.068068
  H      -7.870601     -1.586798      1.150674
  H      -6.553500     -3.281473      2.462899
  H      -6.912573     -4.514982      1.267778
  H      -9.690745     -2.159660      2.499942
  H     -10.035429     -3.159962      3.922970
  H      -8.511167     -2.237820      3.816755
  H     -10.520009     -4.989988      2.102034
  H      -9.218071     -5.456966      0.976162
  H      -9.981385     -3.852065      0.849196
  H      -8.183326     -6.118663      2.921764
  H      -9.216641     -5.360644      4.108084
  H      -6.577136     -6.477025      6.247725
  H      -7.632334     -7.295314      5.067912
  H      -8.311867     -6.088574      6.170068
  H      -8.163000     -3.731924      5.752333
  H      -6.477659     -4.000408      6.246541
  H      -6.827024     -3.042382      4.784829
  H      -0.746885     -3.415360     10.861794
  H       0.254315     -2.309910      9.900986
  H      -1.376500     -1.832578     10.390379
  H      -1.345631     -2.497980      7.975477
  H      -2.413709     -3.505837      8.952274
  H      -0.334490     -6.612536      8.773688
  H      -1.781829     -5.888643      9.508110
  H      -0.172784     -5.464686     10.111354
  H       1.360158     -5.080892      7.567672
  H       1.334801     -3.933103      8.919486
  H       0.959681     -3.374127      7.271848
  H      -0.441918     -5.519025      6.311408
  H      -1.213002     -3.947216      6.214742
  H      -3.720929     -5.144476      8.289234
  H      -3.711523     -3.819500      7.106444
  H      -4.696481     -5.282252      6.804418
  H      -3.512485     -7.535794      6.496070
  H      -1.731832     -7.625468      6.545037
  H      -2.629533     -7.170454      7.992969
  N      -4.427022     -2.920630      4.891313
  N      -4.539831     -1.871170      5.775103
  H      -5.001163     -1.034144      5.347073
  H      -3.628637     -1.511577      6.166088
  H      -5.110474     -2.172495      6.587885
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.581283982885
  N      -3.400022     -3.533988      2.291530
  C      -3.621512     -4.318161      1.082184
  C      -2.985182     -5.680423      1.291909
  N      -3.574181     -6.236704      2.532851
  C      -4.851955     -6.920549      2.244786
  C      -5.726020     -6.844662      3.469452
  N      -5.808980     -5.454556      3.942107
  Mo     -4.092549     -4.438793      3.962270
  N      -2.781509     -5.470012      5.029090
  C      -1.824355     -6.223985      4.205535
  C      -2.618402     -7.105318      3.258681
  H      -1.157195     -6.854622      4.809869
  H      -1.171247     -5.540193      3.635910
  H      -3.187282     -7.839519      3.845053
  H      -1.975797     -7.650294      2.546586
  H      -6.716649     -7.243812      3.206450
  H      -5.326518     -7.501261      4.265411
  H      -5.343020     -6.391720      1.417163
  H      -4.676529     -7.963762      1.929988
  H      -3.214859     -3.851687      0.177802
  H      -4.702755     -4.438089      0.898377
  H      -1.904013     -5.552942      1.442445
  H      -3.140306     -6.377090      0.448785
  C       1.402469      0.251397      1.170698
  C       0.326760     -0.754441      1.587949
  C      -0.774166     -1.041679      0.542470
  C      -1.566652      0.241490      0.234313
  C      -0.125316     -1.508301     -0.776411
  C      -1.718165     -2.224728      0.940765
  C      -2.444530     -2.356446      2.304359
  C      -1.426086     -2.613522      3.436297
  C      -3.282133     -1.097896      2.582173
  C      -7.411719     -2.614904      0.648425
  C      -7.264185     -3.674947      1.738614
  C      -8.548988     -4.042019      2.513488
  C      -9.166183     -2.794539      3.174630
  C      -9.598981     -4.612228      1.537661
  C      -8.288769     -5.182371      3.539960
  C      -7.137279     -5.173938      4.594383
  C      -7.450474     -6.298617      5.610487
  C      -7.146335     -3.870573      5.388371
  C      -0.800232     -2.740353     10.101931
  C      -1.374134     -3.312976      8.804791
  C      -0.654869     -4.558881      8.225624
  C      -0.744490     -5.736651      9.206433
  C       0.833760     -4.224352      8.010710
  C      -1.201504     -4.897415      6.806214
  C      -2.568088     -5.583851      6.506398
  C      -3.743643     -4.929727      7.231500
  C      -2.594749     -7.080329      6.887670
  H       0.971234      1.229317      0.914909
  H       2.110913      0.412027      1.995908
  H       1.981680     -0.096539      0.305501
  H       0.812232     -1.706964      1.856922
  H      -0.150629     -0.381508      2.506213
  H      -2.427483      0.021607     -0.415036
  H      -1.942296      0.735005      1.138972
  H      -0.932164      0.966039     -0.295306
  H       0.523117     -2.381931     -0.611640
  H       0.480876     -0.711015     -1.227435
  H      -0.896998     -1.791980     -1.508014
  H      -2.487905     -2.212352      0.154119
  H      -1.138738     -3.153303      0.800153
  H      -1.025050     -1.680359      3.853505
  H      -0.578494     -3.208686      3.068508
  H      -1.886676     -3.188282      4.251725
  H      -3.972442     -1.304110      3.403631
  H      -2.650958     -0.240242      2.850512
  H      -3.879243     -0.832601      1.702506
  H      -6.442111     -2.439219      0.157005
  H      -8.123995     -2.916841     -0.132529
  H      -7.751204     -1.652817      1.058805
  H      -6.496709     -3.341060      2.453544
  H      -6.867477     -4.600763      1.286533
  H      -9.594581     -2.129652      2.411482
  H      -9.982023     -3.079268      3.857844
  H      -8.432141     -2.210257      3.746136
  H     -10.495676     -4.944927      2.084521
  H      -9.197893     -5.477031      0.986092
  H      -9.918506     -3.858103      0.806305
  H      -8.190041     -6.113936      2.960403
  H      -9.222966     -5.304658      4.115191
  H      -6.605068     -6.435338      6.300692
  H      -7.659981     -7.260689      5.124709
  H      -8.336675     -6.029312      6.202201
  H      -8.164373     -3.687876      5.758015
  H      -6.476977     -3.954275      6.257044
  H      -6.827253     -3.019793      4.780078
  H      -0.785553     -3.489237     10.906262
  H       0.223043     -2.364026      9.973693
  H      -1.416152     -1.899990     10.452808
  H      -1.359104     -2.526336      8.027815
  H      -2.430576     -3.559023      8.977690
  H      -0.320485     -6.650097      8.766005
  H      -1.780137     -5.949618      9.506150
  H      -0.176235     -5.520733     10.122079
  H       1.366095     -5.088675      7.588038
  H       1.327205     -3.959397      8.955578
  H       0.953416     -3.379297      7.314411
  H      -0.434307     -5.519118      6.317028
  H      -1.212486     -3.947300      6.244866
  H      -3.721020     -5.181213      8.298672
  H      -3.710867     -3.840818      7.138499
  H      -4.690671     -5.295030      6.812217
  H      -3.503971     -7.544754      6.478657
  H      -1.722511     -7.633878      6.517339
  H      -2.614828     -7.199268      7.976326
  N      -4.424290     -2.905974      4.912649
  N      -4.524602     -1.852103      5.795846
  H      -4.996215     -1.025995      5.374436
  H      -3.606336     -1.498662      6.158151
  H      -5.080496     -2.134565      6.626142
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.582122661865
  N      -3.367376     -3.548170      2.300600
  C      -3.613419     -4.319429      1.086491
  C      -3.002901     -5.696027      1.284278
  N      -3.590564     -6.245691      2.529872
  C      -4.872911     -6.923430      2.247433
  C      -5.738079     -6.850841      3.477976
  N      -5.809282     -5.463577      3.963210
  Mo     -4.092947     -4.443603      3.962764
  N      -2.770131     -5.471501      5.016297
  C      -1.825942     -6.235401      4.186398
  C      -2.635032     -7.118052      3.253098
  H      -1.152529     -6.863896      4.785406
  H      -1.179339     -5.555885      3.604073
  H      -3.205080     -7.843733      3.849098
  H      -2.002922     -7.672376      2.538606
  H      -6.733065     -7.240222      3.216313
  H      -5.340723     -7.517481      4.266111
  H      -5.366472     -6.386991      1.426207
  H      -4.703509     -7.965582      1.925287
  H      -3.202954     -3.856217      0.182908
  H      -4.698315     -4.418796      0.907819
  H      -1.917400     -5.590969      1.422320
  H      -3.182175     -6.386040      0.440691
  C       1.399115      0.277921      1.149092
  C       0.329532     -0.730196      1.576426
  C      -0.776113     -1.025908      0.536451
  C      -1.581609      0.251859      0.232762
  C      -0.129761     -1.485472     -0.788147
  C      -1.707661     -2.217730      0.938474
  C      -2.426320     -2.359720      2.306863
  C      -1.398081     -2.606152      3.431358
  C      -3.278640     -1.112001      2.595615
  C      -7.383448     -2.640871      0.641655
  C      -7.246396     -3.688950      1.747942
  C      -8.534989     -4.039278      2.521243
  C      -9.146628     -2.780158      3.164974
  C      -9.586414     -4.608959      1.546671
  C      -8.286694     -5.175733      3.557068
  C      -7.138093     -5.176301      4.614678
  C      -7.460635     -6.298043      5.630711
  C      -7.137008     -3.875181      5.411586
  C      -0.853104     -2.741288     10.096231
  C      -1.392249     -3.313287      8.783553
  C      -0.662347     -4.561756      8.222550
  C      -0.770393     -5.735340      9.204926
  C       0.829360     -4.230221      8.030274
  C      -1.191148     -4.904182      6.798570
  C      -2.556773     -5.586552      6.494345
  C      -3.729218     -4.927304      7.219448
  C      -2.589283     -7.080545      6.881802
  H       0.961160      1.252443      0.888329
  H       2.109828      0.447036      1.971592
  H       1.978567     -0.073049      0.283078
  H       0.821721     -1.679408      1.847916
  H      -0.145896     -0.354500      2.496782
  H      -2.443019      0.027502     -0.415693
  H      -1.959371      0.740307      1.140578
  H      -0.954153      0.982913     -0.297675
  H       0.528293     -2.354663     -0.628669
  H       0.466948     -0.682549     -1.242247
  H      -0.904179     -1.774119     -1.515996
  H      -2.481831     -2.209107      0.156006
  H      -1.121032     -3.141721      0.791874
  H      -0.985280     -1.671352      3.830039
  H      -0.559726     -3.213911      3.061490
  H      -1.855152     -3.166725      4.257694
  H      -3.957375     -1.329575      3.431936
  H      -2.653543     -0.245878      2.852906
  H      -3.896619     -0.854226      1.722264
  H      -6.410727     -2.473730      0.156486
  H      -8.089933     -2.950434     -0.142044
  H      -7.723543     -1.671927      1.036759
  H      -6.481476     -3.349647      2.463318
  H      -6.853068     -4.623205      1.310713
  H      -9.565863     -2.119263      2.393213
  H      -9.967672     -3.050392      3.844503
  H      -8.413073     -2.197482      3.735027
  H     -10.483872     -4.933527      2.093778
  H      -9.188806     -5.478492      1.000509
  H      -9.902909     -3.856880      0.810618
  H      -8.192697     -6.110841      2.981967
  H      -9.223367     -5.287701      4.128236
  H      -6.618482     -6.442716      6.322631
  H      -7.678210     -7.258372      5.146886
  H      -8.344430     -6.019986      6.220073
  H      -8.151691     -3.685608      5.785175
  H      -6.462360     -3.962946      6.276892
  H      -6.815851     -3.028364      4.801475
  H      -0.870412     -3.487304     10.903237
  H       0.177720     -2.374577      9.998754
  H      -1.471587     -1.893847     10.425315
  H      -1.354143     -2.527198      8.007097
  H      -2.454847     -3.556853      8.927172
  H      -0.337385     -6.650492      8.775651
  H      -1.811046     -5.947661      9.485962
  H      -0.219803     -5.515285     10.130343
  H       1.367898     -5.098505      7.622713
  H       1.306869     -3.958366      8.980832
  H       0.961267     -3.390653      7.330283
  H      -0.422126     -5.529408      6.317406
  H      -1.195906     -3.956086      6.234786
  H      -3.707029     -5.173044      8.288767
  H      -3.697657     -3.839685      7.121052
  H      -4.676258     -5.294459      6.801154
  H      -3.503924     -7.542785      6.482114
  H      -1.723438     -7.639885      6.506966
  H      -2.601062     -7.193116      7.971023
  N      -4.423164     -2.911825      4.916718
  N      -4.503427     -1.859788      5.814707
  H      -4.963108     -1.023636      5.403160
  H      -3.577383     -1.536216      6.167890
  H      -5.058571     -2.123718      6.653319
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.583351370563
  N      -3.328025     -3.557324      2.324260
  C      -3.600917     -4.306388      1.100041
  C      -3.024263     -5.699614      1.281092
  N      -3.617262     -6.246224      2.526902
  C      -4.901081     -6.921011      2.243310
  C      -5.760968     -6.861839      3.478675
  N      -5.829178     -5.479850      3.982357
  Mo     -4.116264     -4.444071      3.966942
  N      -2.775788     -5.465196      5.004182
  C      -1.841475     -6.235060      4.168565
  C      -2.661725     -7.121333      3.248441
  H      -1.158788     -6.857762      4.762792
  H      -1.205126     -5.556265      3.574125
  H      -3.231550     -7.840005      3.852510
  H      -2.038064     -7.681958      2.531868
  H      -6.757104     -7.245055      3.213879
  H      -5.365386     -7.540024      4.257696
  H      -5.397086     -6.374488      1.429970
  H      -4.732172     -7.959389      1.908480
  H      -3.180345     -3.844156      0.200952
  H      -4.688706     -4.378356      0.922423
  H      -1.935959     -5.620683      1.411594
  H      -3.226400     -6.377242      0.433401
  C       1.415405      0.297473      1.146797
  C       0.351302     -0.711315      1.588472
  C      -0.752033     -1.028493      0.550165
  C      -1.570032      0.239232      0.235321
  C      -0.099760     -1.492526     -0.771682
  C      -1.675035     -2.224337      0.960069
  C      -2.401581     -2.358377      2.325372
  C      -1.379120     -2.579871      3.458726
  C      -3.265747     -1.115519      2.596664
  C      -7.363418     -2.663195      0.646295
  C      -7.242027     -3.707570      1.759558
  C      -8.537305     -4.043813      2.526214
  C      -9.139925     -2.778128      3.164538
  C      -9.589620     -4.602744      1.545757
  C      -8.305544     -5.182499      3.564136
  C      -7.162804     -5.193297      4.628403
  C      -7.493573     -6.318548      5.637908
  C      -7.163950     -3.895145      5.432686
  C      -0.849337     -2.726382     10.075853
  C      -1.386772     -3.298391      8.762737
  C      -0.656101     -4.547906      8.201554
  C      -0.754453     -5.719959      9.189272
  C       0.835172     -4.212721      7.999778
  C      -1.191816     -4.892975      6.779847
  C      -2.556140     -5.583437      6.481912
  C      -3.732323     -4.938594      7.215724
  C      -2.574510     -7.079438      6.864006
  H       0.970282      1.264058      0.866773
  H       2.122458      0.486726      1.969446
  H       2.002174     -0.064590      0.288419
  H       0.850737     -1.652662      1.875317
  H      -0.128944     -0.324594      2.503438
  H      -2.427450      0.003810     -0.416035
  H      -1.956386      0.728435      1.140032
  H      -0.947481      0.973730     -0.297607
  H       0.567276     -2.354370     -0.605695
  H       0.489353     -0.687612     -1.232910
  H      -0.872274     -1.793955     -1.497520
  H      -2.444774     -2.227614      0.173155
  H      -1.082649     -3.146559      0.824863
  H      -0.960758     -1.638577      3.832889
  H      -0.546148     -3.205973      3.106562
  H      -1.842153     -3.117562      4.294767
  H      -3.949651     -1.330966      3.429176
  H      -2.651222     -0.241671      2.850276
  H      -3.879769     -0.872210      1.716951
  H      -6.386814     -2.503620      0.169066
  H      -8.063790     -2.972138     -0.142480
  H      -7.701589     -1.690732      1.033542
  H      -6.480260     -3.371059      2.479567
  H      -6.853465     -4.646813      1.329415
  H      -9.545150     -2.111569      2.389786
  H      -9.969817     -3.038719      3.835940
  H      -8.405770     -2.205480      3.742235
  H     -10.490469     -4.920981      2.089160
  H      -9.196764     -5.473575      0.998768
  H      -9.899156     -3.846588      0.810151
  H      -8.214552     -6.118046      2.988455
  H      -9.247371     -5.286593      4.128208
  H      -6.656368     -6.469143      6.336060
  H      -7.711525     -7.277177      5.149933
  H      -8.380997     -6.038590      6.222229
  H      -8.178424     -3.708347      5.809435
  H      -6.484004     -3.982984      6.294911
  H      -6.848049     -3.046176      4.823373
  H      -0.876206     -3.469947     10.886004
  H       0.184862     -2.367444      9.982463
  H      -1.463936     -1.872767     10.399536
  H      -1.347311     -2.512171      7.984838
  H      -2.449685     -3.541408      8.905012
  H      -0.317625     -6.634403      8.761531
  H      -1.793877     -5.937141      9.477294
  H      -0.200561     -5.494091     10.111708
  H       1.375270     -5.081871      7.594398
  H       1.316632     -3.934728      8.947014
  H       0.961431     -3.375994      7.293741
  H      -0.421017     -5.513192      6.292161
  H      -1.205665     -3.943783      6.216517
  H      -3.702002     -5.186406      8.285281
  H      -3.719058     -3.849856      7.116535
  H      -4.677962     -5.318047      6.800594
  H      -3.491602     -7.546284      6.475599
  H      -1.710056     -7.631516      6.474425
  H      -2.570337     -7.195717      7.952743
  N      -4.466312     -2.913487      4.910919
  N      -4.531225     -1.872961      5.830968
  H      -4.940610     -1.012777      5.420184
  H      -3.603489     -1.599711      6.212499
  H      -5.118541     -2.123783      6.652666
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.166666575419
  N      -3.282596     -3.571862      2.345271
  C      -3.573303     -4.299333      1.109888
  C      -3.031391     -5.705993      1.276300
  N      -3.639047     -6.252913      2.515740
  C      -4.923088     -6.925279      2.227103
  C      -5.782787     -6.880145      3.467022
  N      -5.855558     -5.503067      3.986706
  Mo     -4.145711     -4.449078      3.962318
  N      -2.787749     -5.461997      4.983905
  C      -1.860352     -6.240681      4.148869
  C      -2.686401     -7.130902      3.238696
  H      -1.172426     -6.856294      4.744216
  H      -1.231055     -5.563724      3.544744
  H      -3.256882     -7.843985      3.847998
  H      -2.067762     -7.695878      2.521692
  H      -6.777870     -7.262228      3.198341
  H      -5.387826     -7.566703      4.239545
  H      -5.419554     -6.369725      1.419641
  H      -4.752344     -7.959976      1.880485
  H      -3.138711     -3.838636      0.217523
  H      -4.661930     -4.343988      0.928299
  H      -1.943143     -5.649754      1.410903
  H      -3.245247     -6.369776      0.421262
  C       1.443323      0.308732      1.194532
  C       0.379958     -0.701159      1.633017
  C      -0.702584     -1.041637      0.581691
  C      -1.526583      0.215166      0.241382
  C      -0.025489     -1.515094     -0.723553
  C      -1.622167     -2.239380      0.990243
  C      -2.370090     -2.360641      2.344666
  C      -1.363305     -2.545688      3.497335
  C      -3.249465     -1.122455      2.585170
  C      -7.399965     -2.646878      0.679120
  C      -7.273314     -3.702682      1.780517
  C      -8.567697     -4.052509      2.543961
  C      -9.174259     -2.795864      3.196054
  C      -9.618018     -4.604667      1.557264
  C      -8.334366     -5.201036      3.570031
  C      -7.190871     -5.220328      4.631995
  C      -7.519705     -6.353750      5.633067
  C      -7.194909     -3.926143      5.446947
  C      -0.820323     -2.683209     10.018285
  C      -1.366950     -3.265991      8.714240
  C      -0.643786     -4.523792      8.160610
  C      -0.736340     -5.685839      9.161383
  C       0.847212     -4.193701      7.943596
  C      -1.191537     -4.880472      6.745929
  C      -2.558472     -5.574153      6.462606
  C      -3.731433     -4.933672      7.204950
  C      -2.568753     -7.069030      6.849612
  H       0.996317      1.266566      0.888611
  H       2.131812      0.518177      2.026477
  H       2.050354     -0.063791      0.355371
  H       0.882149     -1.633493      1.943056
  H      -0.119525     -0.304224      2.532520
  H      -2.370831     -0.033165     -0.421536
  H      -1.931739      0.708442      1.135298
  H      -0.902452      0.950326     -0.288081
  H       0.645659     -2.369091     -0.538273
  H       0.563084     -0.710671     -1.184820
  H      -0.783919     -1.830955     -1.456987
  H      -2.377510     -2.255448      0.190497
  H      -1.023400     -3.160369      0.876450
  H      -0.949460     -1.593282      3.846396
  H      -0.528391     -3.186449      3.177415
  H      -1.838655     -3.056057      4.343019
  H      -3.943001     -1.332542      3.411378
  H      -2.648477     -0.237625      2.834519
  H      -3.854301     -0.898812      1.693920
  H      -6.424541     -2.475733      0.203378
  H      -8.098434     -2.952951     -0.111425
  H      -7.743367     -1.680331      1.074907
  H      -6.512788     -3.370043      2.503733
  H      -6.881253     -4.635729      1.340976
  H      -9.579910     -2.120954      2.429202
  H     -10.005068     -3.067168      3.862873
  H      -8.443296     -2.227168      3.782127
  H     -10.517930     -4.932305      2.097267
  H      -9.222187     -5.467876      1.000430
  H      -9.930529     -3.841286      0.830647
  H      -8.244478     -6.131193      2.985148
  H      -9.276391     -5.310419      4.133290
  H      -6.682318     -6.508690      6.330470
  H      -7.737356     -7.310145      5.139327
  H      -8.407718     -6.077692      6.219206
  H      -8.209366     -3.745417      5.826850
  H      -6.512331     -4.017591      6.306682
  H      -6.885920     -3.069579      4.842728
  H      -0.849147     -3.417362     10.837387
  H       0.216045     -2.332553      9.917392
  H      -1.428173     -1.821580     10.334756
  H      -1.328614     -2.487820      7.927565
  H      -2.429877     -3.503450      8.864347
  H      -0.304215     -6.605264      8.739639
  H      -1.773956     -5.898139      9.461246
  H      -0.174251     -5.451749     10.076849
  H       1.382749     -5.068049      7.543061
  H       1.336690     -3.907675      8.884356
  H       0.970056     -3.364301      7.227841
  H      -0.424296     -5.504156      6.256306
  H      -1.209868     -3.935366      6.175966
  H      -3.691538     -5.180205      8.273925
  H      -3.728982     -3.845686      7.103207
  H      -4.677804     -5.319479      6.797456
  H      -3.487298     -7.540876      6.472053
  H      -1.706114     -7.619316      6.453621
  H      -2.553520     -7.181131      7.938325
  N      -4.527878     -2.914501      4.874129
  N      -4.580781     -1.888298      5.818728
  H      -4.915860     -0.997818      5.405580
  H      -3.656386     -1.680638      6.254979
  H      -5.222167     -2.123805      6.602343
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.584670947163
  N      -3.245000     -3.587132      2.374886
  C      -3.520339     -4.298790      1.124449
  C      -3.009045     -5.708900      1.281549
  N      -3.652238     -6.266975      2.497367
  C      -4.932351     -6.941407      2.193176
  C      -5.807860     -6.914470      3.436047
  N      -5.905677     -5.542401      3.969952
  Mo     -4.198005     -4.463476      3.955893
  N      -2.821107     -5.468770      4.958773
  C      -1.889577     -6.253470      4.135340
  C      -2.705703     -7.148260      3.224832
  H      -1.201133     -6.856575      4.742409
  H      -1.264461     -5.574597      3.529354
  H      -3.276297     -7.863772      3.829208
  H      -2.082217     -7.707381      2.508789
  H      -6.795579     -7.306062      3.157332
  H      -5.413075     -7.604033      4.208235
  H      -5.424834     -6.381214      1.385130
  H      -4.750203     -7.972279      1.837741
  H      -3.058960     -3.836492      0.247589
  H      -4.604061     -4.322151      0.918816
  H      -1.927352     -5.664028      1.448464
  H      -3.206204     -6.357305      0.411786
  C       1.479097      0.304340      1.326229
  C       0.407034     -0.702924      1.738621
  C      -0.618267     -1.082409      0.651316
  C      -1.433471      0.156714      0.245210
  C       0.118285     -1.586004     -0.603592
  C      -1.542839     -2.275845      1.051867
  C      -2.338425     -2.363309      2.379128
  C      -1.369291     -2.484860      3.571982
  C      -3.232329     -1.126463      2.555495
  C      -7.500280     -2.570134      0.756342
  C      -7.350682     -3.664876      1.810569
  C      -8.637737     -4.062019      2.570045
  C      -9.255570     -2.837589      3.269779
  C      -9.683962     -4.598334      1.571797
  C      -8.390492     -5.236178      3.559937
  C      -7.242019     -5.267107      4.612578
  C      -7.560417     -6.419666      5.595923
  C      -7.256240     -3.978391      5.446362
  C      -0.718843     -2.593754      9.896879
  C      -1.311714     -3.205548      8.628103
  C      -0.610215     -4.477785      8.078750
  C      -0.671068     -5.618919      9.107168
  C       0.875571     -4.154322      7.805079
  C      -1.200447     -4.862590      6.686908
  C      -2.574111     -5.564461      6.440417
  C      -3.737780     -4.926419      7.197119
  C      -2.570570     -7.056516      6.840663
  H       1.043549      1.248678      0.971978
  H       2.120545      0.542848      2.181368
  H       2.128191     -0.085752      0.533670
  H       0.900498     -1.620341      2.097167
  H      -0.137314     -0.288278      2.596998
  H      -2.244350     -0.115029     -0.444368
  H      -1.877968      0.667634      1.106640
  H      -0.795066      0.882691     -0.273555
  H       0.783000     -2.427278     -0.366009
  H       0.719299     -0.790558     -1.058641
  H      -0.601742     -1.927960     -1.358770
  H      -2.262597     -2.317496      0.222781
  H      -0.936224     -3.196018      0.989886
  H      -0.983503     -1.510442      3.893557
  H      -0.516323     -3.129049      3.315156
  H      -1.868284     -2.959366      4.426866
  H      -3.950508     -1.318611      3.361225
  H      -2.650410     -0.227866      2.803412
  H      -3.806303     -0.932004      1.640152
  H      -6.530034     -2.363872      0.277817
  H      -8.202437     -2.859497     -0.034750
  H      -7.852711     -1.624780      1.189116
  H      -6.588077     -3.348448      2.538026
  H      -6.949745     -4.574280      1.333809
  H      -9.674022     -2.142026      2.530299
  H     -10.080569     -3.147235      3.933160
  H      -8.529161     -2.274594      3.871751
  H     -10.580556     -4.956130      2.104406
  H      -9.279829     -5.438925      0.987112
  H     -10.005938     -3.816553      0.872131
  H      -8.301994     -6.151393      2.952193
  H      -9.330228     -5.365743      4.126171
  H      -6.718589     -6.577949      6.287003
  H      -7.772993     -7.371819      5.088224
  H      -8.449461     -6.159495      6.190247
  H      -8.274059     -3.811631      5.823724
  H      -6.581280     -4.080637      6.308303
  H      -6.955005     -3.100894      4.859069
  H      -0.717431     -3.308536     10.733433
  H       0.312714     -2.246110      9.751581
  H      -1.315219     -1.725003     10.214952
  H      -1.299660     -2.446406      7.821965
  H      -2.368023     -3.436177      8.820713
  H      -0.255574     -6.548205      8.691368
  H      -1.698721     -5.821392      9.447142
  H      -0.077483     -5.367695      9.997817
  H       1.395569     -5.036726      7.403182
  H       1.402939     -3.851500      8.727247
  H       0.976009     -3.338953      7.068874
  H      -0.443924     -5.494299      6.190641
  H      -1.232288     -3.927199      6.101854
  H      -3.674968     -5.169154      8.263744
  H      -3.748304     -3.839190      7.089609
  H      -4.689018     -5.319760      6.810850
  H      -3.490132     -7.537759      6.479434
  H      -1.708816     -7.605487      6.439755
  H      -2.541067     -7.159678      7.930222
  N      -4.629610     -2.915245      4.793320
  N      -4.681397     -1.897813      5.760296
  H      -4.940758     -0.980978      5.344045
  H      -3.766781     -1.762374      6.264850
  H      -5.383073     -2.110690      6.493208
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5658569-Toc8/orca E -5716.586421972343
  N      -3.226821     -3.577615      2.386363
  C      -3.548272     -4.272025      1.134256
  C      -3.053307     -5.697470      1.269939
  N      -3.674471     -6.252645      2.498565
  C      -4.958292     -6.920571      2.206453
  C      -5.811152     -6.898729      3.453045
  N      -5.892596     -5.531807      3.994306
  Mo     -4.190573     -4.446017      3.957674
  N      -2.804711     -5.447385      4.949491
  C      -1.887504     -6.237912      4.116810
  C      -2.723143     -7.133370      3.220109
  H      -1.194264     -6.844360      4.714182
  H      -1.266269     -5.563169      3.500964
  H      -3.291926     -7.840307      3.838021
  H      -2.112049     -7.703860      2.500974
  H      -6.805399     -7.282504      3.182593
  H      -5.410492     -7.596124      4.212623
  H      -5.460057     -6.351925      1.411257
  H      -4.787749     -7.949168      1.841095
  H      -3.100155     -3.812110      0.249706
  H      -4.638147     -4.276062      0.953720
  H      -1.965222     -5.671506      1.406730
  H      -3.284591     -6.337419      0.401277
  C       1.499024      0.318025      1.257400
  C       0.425183     -0.678237      1.699072
  C      -0.621253     -1.063584      0.628478
  C      -1.440469      0.174478      0.224156
  C       0.097139     -1.574966     -0.637450
  C      -1.545382     -2.254704      1.044285
  C      -2.335584     -2.346130      2.377637
  C      -1.358472     -2.464041      3.563949
  C      -3.240456     -1.115262      2.553877
  C      -7.451569     -2.621883      0.735513
  C      -7.317287     -3.698023      1.813047
  C      -8.611005     -4.074654      2.566163
  C      -9.230592     -2.836788      3.239612
  C      -9.652113     -4.618275      1.565860
  C      -8.372974     -5.237743      3.573507
  C      -7.230622     -5.264080      4.634729
  C      -7.546699     -6.416584      5.616853
  C      -7.249074     -3.983700      5.472539
  C      -0.752655     -2.617353      9.921611
  C      -1.316598     -3.214665      8.632017
  C      -0.619984     -4.494444      8.096263
  C      -0.724113     -5.635863      9.116917
  C       0.873941     -4.194536      7.859297
  C      -1.185648     -4.866396      6.692435
  C      -2.562252     -5.548814      6.429464
  C      -3.722328     -4.896874      7.179601
  C      -2.577269     -7.039748      6.829923
  H       1.062615      1.260301      0.897386
  H       2.156774      0.564946      2.102849
  H       2.134955     -0.086263      0.457562
  H       0.919325     -1.595042      2.059905
  H      -0.103233     -0.249610      2.564145
  H      -2.260535     -0.100759     -0.456753
  H      -1.875282      0.691180      1.089084
  H      -0.805983      0.897226     -0.306636
  H       0.765213     -2.417108     -0.404812
  H       0.694189     -0.781891     -1.105676
  H      -0.635927     -1.919824     -1.382533
  H      -2.271413     -2.294979      0.220440
  H      -0.940772     -3.175882      0.976126
  H      -0.961127     -1.490079      3.869937
  H      -0.513086     -3.118133      3.304514
  H      -1.850632     -2.928367      4.425780
  H      -3.955941     -1.312134      3.359371
  H      -2.665199     -0.212897      2.799449
  H      -3.817187     -0.926047      1.639919
  H      -6.477689     -2.430614      0.264410
  H      -8.146204     -2.920043     -0.059726
  H      -7.803777     -1.667921      1.148219
  H      -6.561607     -3.373592      2.544113
  H      -6.916226     -4.617151      1.356012
  H      -9.639690     -2.150780      2.484787
  H     -10.061450     -3.129970      3.898293
  H      -8.507971     -2.270545      3.839611
  H     -10.551789     -4.963792      2.095991
  H      -9.246986     -5.467798      0.995907
  H      -9.967925     -3.844777      0.852320
  H      -8.279283     -6.158217      2.974615
  H      -9.316082     -5.360894      4.132736
  H      -6.706949     -6.571183      6.311741
  H      -7.752685     -7.368485      5.108174
  H      -8.438473     -6.160469      6.206990
  H      -8.266664     -3.822240      5.852230
  H      -6.569583     -4.085502      6.332867
  H      -6.951415     -3.108974      4.886068
  H      -0.790369     -3.334428     10.755049
  H       0.289166     -2.287639      9.809546
  H      -1.342647     -1.738780     10.224127
  H      -1.269391     -2.452958      7.830578
  H      -2.382125     -3.430872      8.792344
  H      -0.312408     -6.569225      8.707027
  H      -1.761417     -5.823497      9.429339
  H      -0.150470     -5.396550     10.023533
  H       1.388906     -5.083933      7.466311
  H       1.382292     -3.902627      8.793669
  H       1.004306     -3.379883      7.129507
  H      -0.431355     -5.506812      6.206043
  H      -1.196322     -3.930599      6.110162
  H      -3.667759     -5.132460      8.249495
  H      -3.722215     -3.810657      7.068244
  H      -4.674614     -5.284656      6.789442
  H      -3.501162     -7.510807      6.466185
  H      -1.721726     -7.599116      6.431707
  H      -2.551632     -7.140734      7.919468
  N      -4.655754     -2.921409      4.830802
  N      -4.684937     -1.949289      5.845679
  H      -4.898642     -1.011580      5.462996
  H      -3.784208     -1.861277      6.363990
  H      -5.408824     -2.174741      6.557652
