93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.603487031326
  N      -3.305056     -3.612263      2.253863
  C      -2.886477     -4.555800      1.229242
  C      -2.604955     -5.975486      1.795654
  N      -3.628922     -6.355175      2.776676
  C      -4.875708     -6.797346      2.131206
  C      -6.089324     -6.511155      3.031493
  N      -5.969033     -5.169224      3.585895
  Mo     -4.097655     -4.549419      3.874003
  N      -3.151985     -5.488029      5.442202
  C      -2.398746     -6.611457      4.947057
  C      -3.139181     -7.314394      3.777023
  H      -2.213179     -7.377303      5.726110
  H      -1.385054     -6.306837      4.587612
  H      -4.009835     -7.821085      4.204147
  H      -2.481572     -8.071523      3.332317
  H      -6.997944     -6.627042      2.425199
  H      -6.140298     -7.268459      3.839569
  H      -4.994403     -6.195029      1.229656
  H      -4.839295     -7.858565      1.859320
  H      -1.997757     -4.217809      0.687656
  H      -3.699561     -4.623421      0.493700
  H      -1.639521     -5.963543      2.315861
  H      -2.544029     -6.702106      0.975484
  C      -0.343870     -3.593797      3.824009
  N      -1.715624     -3.140572      3.980322
  C      -2.398050     -2.609472      2.734634
  C      -1.449042     -1.940199      1.721283
  C      -2.177426     -1.293878      0.564679
  C      -3.305584     -0.504661      0.762756
  C      -3.918819      0.129332     -0.306128
  C      -3.408390     -0.009367     -1.586601
  C      -2.287484     -0.794614     -1.795008
  C      -1.679999     -1.433126     -0.726573
  C      -6.642606     -6.196126      6.672361
  N      -6.233078     -5.009270      5.942800
  C      -6.892562     -4.771485      4.618737
  C      -8.324570     -5.309799      4.466801
  C      -9.371824     -4.665775      5.351387
  C     -10.679609     -5.138649      5.251823
  C     -11.695102     -4.592738      6.014921
  C     -11.419797     -3.559868      6.897448
  C     -10.125280     -3.084475      7.007912
  C      -9.105913     -3.631807      6.239520
  C      -3.904956     -4.589882      8.497890
  N      -3.631715     -3.965804      7.217760
  C      -2.562072     -4.542832      6.388848
  C      -1.337158     -5.015356      7.178364
  C      -0.665953     -3.916757      7.974318
  C      -0.009224     -4.245240      9.158014
  C       0.670590     -3.288750      9.892061
  C       0.702818     -1.975405      9.453259
  C       0.048958     -1.632498      8.282069
  C      -0.627979     -2.593971      7.544309
  H      -0.195774     -4.298194      2.991457
  H      -0.035117     -4.089822      4.748755
  H       0.325493     -2.744326      3.674473
  H      -2.325291     -3.975480      3.981945
  H      -3.022451     -1.794535      3.123533
  H      -0.710472     -2.649818      1.339577
  H      -0.900344     -1.171168      2.280358
  H      -3.707727     -0.382456      1.768181
  H      -4.789227      0.740259     -0.124622
  H      -3.880846      0.498412     -2.411500
  H      -1.876576     -0.906432     -2.785305
  H      -0.798232     -2.035316     -0.888799
  H      -6.029345     -6.266128      7.573835
  H      -7.683932     -6.114661      6.986865
  H      -6.521193     -7.134006      6.108695
  H      -5.298058     -5.178757      5.548977
  H      -6.965780     -3.671519      4.539253
  H      -8.601596     -5.133241      3.421717
  H      -8.336050     -6.391691      4.628148
  H     -10.890395     -5.941356      4.561807
  H     -12.699455     -4.972435      5.918727
  H     -12.204805     -3.127033      7.495551
  H      -9.887616     -2.282071      7.689937
  H      -8.090075     -3.249104      6.349053
  H      -3.135950     -4.336486      9.231810
  H      -3.974210     -5.690078      8.446324
  H      -4.859095     -4.204185      8.864044
  H      -4.405375     -4.223821      6.630716
  H      -2.254018     -3.706345      5.794827
  H      -0.601233     -5.418894      6.466556
  H      -1.592267     -5.842928      7.854012
  H      -0.032213     -5.271073      9.495872
  H       1.176794     -3.573478     10.800381
  H       1.233351     -1.223398     10.014013
  H       0.061489     -0.615139      7.922150
  H      -1.133329     -2.298784      6.621575
  N      -4.802249     -3.079205      5.244739
  H      -5.592285     -3.404550      5.800035
  H      -5.116052     -2.227243      4.782084
  H      -4.089534     -2.789692      5.913007
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.641591204225
  N      -3.329724     -3.580995      2.179701
  C      -2.867741     -4.546792      1.187882
  C      -2.546890     -5.935373      1.801277
  N      -3.575354     -6.319900      2.785654
  C      -4.809278     -6.820035      2.138348
  C      -6.041292     -6.548594      3.019039
  N      -5.968975     -5.180980      3.535373
  Mo     -4.115777     -4.493976      3.822415
  N      -3.159641     -5.390613      5.455899
  C      -2.371911     -6.506592      4.972536
  C      -3.071514     -7.239224      3.812417
  H      -2.190861     -7.270923      5.756146
  H      -1.357980     -6.183686      4.637182
  H      -3.937640     -7.760545      4.238020
  H      -2.387745     -7.990316      3.388697
  H      -6.941616     -6.713075      2.405577
  H      -6.075892     -7.286776      3.846749
  H      -4.936542     -6.246813      1.215058
  H      -4.736566     -7.890777      1.896063
  H      -1.981071     -4.197553      0.643435
  H      -3.669763     -4.667165      0.442552
  H      -1.587784     -5.879537      2.332875
  H      -2.453385     -6.687104      1.000580
  C      -0.375864     -3.412825      3.776803
  N      -1.767810     -2.998062      3.902995
  C      -2.458132     -2.533056      2.633830
  C      -1.519980     -1.871975      1.607576
  C      -2.250610     -1.289158      0.418239
  C      -3.407875     -0.522371      0.570088
  C      -4.026547      0.054462     -0.534126
  C      -3.493641     -0.119220     -1.807316
  C      -2.343645     -0.882318     -1.970903
  C      -1.730774     -1.463420     -0.865677
  C      -6.671765     -6.164738      6.657567
  N      -6.282877     -4.980793      5.901366
  C      -6.926199     -4.785554      4.557448
  C      -8.337524     -5.358197      4.431306
  C      -9.344531     -4.691538      5.342574
  C     -10.670570     -5.136290      5.306466
  C     -11.641235     -4.553068      6.109703
  C     -11.300165     -3.512803      6.970310
  C      -9.984857     -3.068248      7.020359
  C      -9.010497     -3.651593      6.211760
  C      -3.914681     -4.658909      8.602133
  N      -3.616823     -3.962849      7.361487
  C      -2.558015     -4.496681      6.470022
  C      -1.355238     -5.048449      7.240523
  C      -0.664421     -4.022560      8.114654
  C      -0.029875     -4.444791      9.286824
  C       0.667701     -3.551937     10.091740
  C       0.740714     -2.209108      9.737170
  C       0.109194     -1.773802      8.577826
  C      -0.585169     -2.671364      7.770081
  H      -0.190518     -4.143360      2.970499
  H      -0.058577     -3.865057      4.723692
  H       0.265158     -2.542673      3.602899
  H      -2.343643     -3.856680      3.929814
  H      -3.114407     -1.724325      2.990512
  H      -0.754635     -2.574187      1.258186
  H      -0.998327     -1.066151      2.144694
  H      -3.828763     -0.372561      1.564817
  H      -4.921488      0.649711     -0.388013
  H      -3.971737      0.344398     -2.662668
  H      -1.914383     -1.021614     -2.956822
  H      -0.825869     -2.049692     -0.994341
  H      -6.071208     -6.197469      7.572892
  H      -7.723198     -6.103102      6.954073
  H      -6.516363     -7.114604      6.119041
  H      -5.331649     -5.129300      5.523986
  H      -7.035398     -3.691068      4.453090
  H      -8.633762     -5.207214      3.384615
  H      -8.344738     -6.439706      4.614677
  H     -10.933580     -5.945930      4.632873
  H     -12.664068     -4.909936      6.062740
  H     -12.052040     -3.051963      7.600596
  H      -9.697703     -2.262947      7.688630
  H      -7.973498     -3.299618      6.280197
  H      -3.142633     -4.474780      9.357744
  H      -4.021541     -5.753229      8.485077
  H      -4.868876     -4.257436      8.974659
  H      -4.408932     -4.166948      6.776606
  H      -2.215470     -3.625206      5.930426
  H      -0.621255     -5.424943      6.511045
  H      -1.640998     -5.912362      7.858478
  H      -0.084421     -5.494403      9.560706
  H       1.156635     -3.908931     10.991388
  H       1.286203     -1.505192     10.355319
  H       0.154091     -0.730435      8.283514
  H      -1.070055     -2.305322      6.862374
  N      -4.856481     -2.923292      5.104829
  H      -5.657131     -3.211756      5.679047
  H      -5.171296     -2.107047      4.572191
  H      -4.158645     -2.570599      5.767295
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.660360873253
  N      -3.334622     -3.551237      2.153218
  C      -2.872298     -4.536190      1.168341
  C      -2.535584     -5.908871      1.798151
  N      -3.560526     -6.290515      2.800664
  C      -4.803470     -6.809853      2.166666
  C      -6.024483     -6.541554      3.054102
  N      -5.957230     -5.159381      3.550766
  Mo     -4.102355     -4.450815      3.818451
  N      -3.137651     -5.331330      5.460083
  C      -2.343162     -6.461912      4.987340
  C      -3.045944     -7.201763      3.844640
  H      -2.165136     -7.224062      5.775976
  H      -1.331166     -6.145837      4.649835
  H      -3.914741     -7.719591      4.277462
  H      -2.364966     -7.962415      3.422363
  H      -6.929912     -6.723811      2.446386
  H      -6.047942     -7.273675      3.888664
  H      -4.940508     -6.249835      1.232051
  H      -4.723036     -7.886997      1.934890
  H      -1.989857     -4.189093      0.608737
  H      -3.677940     -4.679024      0.425999
  H      -1.573020     -5.841915      2.324987
  H      -2.442274     -6.676483      1.005134
  C      -0.343510     -3.312182      3.728535
  N      -1.745798     -2.911107      3.855461
  C      -2.464358     -2.479706      2.581768
  C      -1.542843     -1.834828      1.534752
  C      -2.279632     -1.285173      0.333573
  C      -3.444418     -0.516062      0.465849
  C      -4.072895      0.027316     -0.655704
  C      -3.544409     -0.182856     -1.931440
  C      -2.387091     -0.948169     -2.077165
  C      -1.764376     -1.494529     -0.952645
  C      -6.695418     -6.139530      6.705842
  N      -6.305506     -4.956122      5.938688
  C      -6.934282     -4.769939      4.573241
  C      -8.335888     -5.359007      4.436754
  C      -9.373512     -4.715799      5.339883
  C     -10.698661     -5.175680      5.268425
  C     -11.699914     -4.616922      6.061285
  C     -11.392484     -3.584825      6.951620
  C     -10.079114     -3.125836      7.041529
  C      -9.074914     -3.684021      6.243006
  C      -3.908056     -4.636449      8.612491
  N      -3.582076     -3.904531      7.390929
  C      -2.521945     -4.460049      6.495614
  C      -1.355063     -5.070709      7.275733
  C      -0.635633     -4.094620      8.184434
  C      -0.042051     -4.568592      9.364080
  C       0.680394     -3.720086     10.203879
  C       0.820660     -2.369719      9.877766
  C       0.230534     -1.883110      8.710373
  C      -0.488575     -2.736479      7.869502
  H      -0.145495     -4.059820      2.935710
  H      -0.011961     -3.739487      4.685571
  H       0.281291     -2.431056      3.531467
  H      -2.295080     -3.784881      3.906588
  H      -3.129858     -1.670694      2.931910
  H      -0.772882     -2.541365      1.194247
  H      -1.018490     -1.012349      2.048689
  H      -3.864362     -0.338151      1.457165
  H      -4.975913      0.625360     -0.524976
  H      -4.031937      0.253227     -2.804159
  H      -1.960704     -1.117457     -3.066962
  H      -0.853664     -2.085887     -1.069530
  H      -6.107483     -6.160284      7.633008
  H      -7.754745     -6.079704      6.987542
  H      -6.527792     -7.097249      6.180066
  H      -5.338684     -5.105084      5.581113
  H      -7.061277     -3.679497      4.457597
  H      -8.621625     -5.210640      3.383133
  H      -8.336154     -6.445092      4.614046
  H     -10.940194     -5.980916      4.571249
  H     -12.723029     -4.987583      5.983608
  H     -12.170440     -3.143643      7.575830
  H      -9.819287     -2.327814      7.738763
  H      -8.046083     -3.328018      6.354726
  H      -3.128755     -4.505786      9.376385
  H      -4.060722     -5.724808      8.464083
  H      -4.849971     -4.208305      8.992700
  H      -4.404859     -4.044531      6.805233
  H      -2.130881     -3.579463      5.971984
  H      -0.623943     -5.463873      6.551460
  H      -1.689175     -5.934763      7.871281
  H      -0.149325     -5.625296      9.619341
  H       1.136331     -4.117255     11.111948
  H       1.386251     -1.699631     10.526346
  H       0.328572     -0.830677      8.439666
  H      -0.939412     -2.332731      6.961403
  N      -4.817357     -2.786980      5.066625
  H      -5.618060     -3.040765      5.667413
  H      -5.126229     -1.988732      4.498932
  H      -4.109809     -2.408323      5.713521
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.672269491623
  N      -3.340565     -3.528472      2.133138
  C      -2.876244     -4.527532      1.157640
  C      -2.521569     -5.883729      1.802347
  N      -3.541072     -6.264733      2.817373
  C      -4.787776     -6.802525      2.195324
  C      -5.999081     -6.539302      3.089515
  N      -5.939203     -5.146124      3.566380
  Mo     -4.088746     -4.416940      3.817415
  N      -3.119095     -5.279382      5.454768
  C      -2.311929     -6.415864      4.995305
  C      -3.016576     -7.169239      3.871668
  H      -2.131541     -7.168899      5.791421
  H      -1.303494     -6.099614      4.653566
  H      -3.885163     -7.686300      4.307576
  H      -2.339516     -7.934328      3.448163
  H      -6.907201     -6.738288      2.489285
  H      -6.012231     -7.264401      3.930226
  H      -4.932301     -6.255944      1.252670
  H      -4.696062     -7.881853      1.971818
  H      -2.000564     -4.180546      0.585234
  H      -3.682879     -4.691025      0.419634
  H      -1.557922     -5.805691      2.326603
  H      -2.426737     -6.664272      1.020325
  C      -0.312302     -3.204091      3.680679
  N      -1.724330     -2.825586      3.810257
  C      -2.474019     -2.432485      2.534622
  C      -1.570623     -1.804864      1.466337
  C      -2.315864     -1.291735      0.256020
  C      -3.485634     -0.524619      0.372202
  C      -4.126605     -0.018825     -0.760797
  C      -3.607910     -0.265920     -2.035778
  C      -2.445859     -1.029373     -2.166665
  C      -1.810510     -1.536731     -1.029306
  C      -6.724681     -6.113324      6.732757
  N      -6.317030     -4.934302      5.964223
  C      -6.926325     -4.756699      4.584678
  C      -8.323202     -5.350851      4.439266
  C      -9.370533     -4.718502      5.337931
  C     -10.699261     -5.166994      5.243283
  C     -11.708417     -4.615194      6.033534
  C     -11.405874     -3.600885      6.947667
  C     -10.088324     -3.155174      7.063391
  C      -9.077437     -3.706440      6.266937
  C      -3.875021     -4.704481      8.611089
  N      -3.571653     -3.902301      7.421798
  C      -2.508614     -4.428394      6.510669
  C      -1.359585     -5.072875      7.287946
  C      -0.638913     -4.142246      8.241405
  C      -0.075920     -4.667319      9.415663
  C       0.645901     -3.861011     10.298780
  C       0.816906     -2.501594     10.023146
  C       0.257578     -1.963996      8.860931
  C      -0.461071     -2.775298      7.977967
  H      -0.100619     -3.965284      2.902921
  H       0.032646     -3.604015      4.645764
  H       0.291954     -2.312827      3.460675
  H      -2.238073     -3.718170      3.887878
  H      -3.149080     -1.627866      2.877979
  H      -0.796725     -2.513359      1.135499
  H      -1.044449     -0.966308      1.953648
  H      -3.901251     -0.318654      1.360167
  H      -5.034187      0.577603     -0.643711
  H      -4.106225      0.138084     -2.919460
  H      -2.027629     -1.228686     -3.155910
  H      -0.897628     -2.129387     -1.136459
  H      -6.156575     -6.128922      7.672730
  H      -7.790444     -6.046447      6.992109
  H      -6.551179     -7.077525      6.218936
  H      -5.341974     -5.091727      5.641947
  H      -7.058766     -3.668150      4.459767
  H      -8.606921     -5.200574      3.383988
  H      -8.324199     -6.439137      4.611068
  H     -10.940509     -5.958618      4.528038
  H     -12.734325     -4.977544      5.935990
  H     -12.190716     -3.166366      7.570429
  H      -9.834010     -2.373754      7.783163
  H      -8.046245     -3.370269      6.407023
  H      -3.085803     -4.603493      9.370114
  H      -4.021236     -5.786165      8.412247
  H      -4.816736     -4.308536      9.023743
  H      -4.414232     -4.001936      6.850342
  H      -2.101968     -3.530166      6.015112
  H      -0.623144     -5.452989      6.562536
  H      -1.716095     -5.950892      7.849283
  H      -0.207691     -5.730800      9.634940
  H       1.076449     -4.297165     11.203071
  H       1.381231     -1.865035     10.707883
  H       0.380327     -0.902902      8.632115
  H      -0.888863     -2.332902      7.077264
  N      -4.785512     -2.667441      5.025672
  H      -5.584137     -2.892788      5.639260
  H      -5.090981     -1.891732      4.427455
  H      -4.073732     -2.265532      5.654441
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.680563155755
  N      -3.346323     -3.509671      2.131675
  C      -2.882553     -4.515664      1.162195
  C      -2.510681     -5.859467      1.815177
  N      -3.522782     -6.242549      2.839152
  C      -4.771160     -6.793650      2.227770
  C      -5.972184     -6.537022      3.132419
  N      -5.917418     -5.138214      3.596603
  Mo     -4.073168     -4.392996      3.830006
  N      -3.094570     -5.239058      5.452945
  C      -2.280374     -6.379932      5.001735
  C      -2.989535     -7.144493      3.894702
  H      -2.094004     -7.122579      5.804821
  H      -1.276447     -6.062472      4.651123
  H      -3.856368     -7.661695      4.333034
  H      -2.318621     -7.911566      3.464927
  H      -6.884392     -6.746886      2.541908
  H      -5.974690     -7.258347      3.976166
  H      -4.923966     -6.255747      1.281392
  H      -4.668765     -7.872790      2.006714
  H      -2.015077     -4.166994      0.577781
  H      -3.691387     -4.693771      0.430067
  H      -1.545862     -5.772846      2.336173
  H      -2.415384     -6.648649      1.041827
  C      -0.280297     -3.098562      3.634447
  N      -1.701488     -2.750413      3.774912
  C      -2.484433     -2.393831      2.504792
  C      -1.601156     -1.781911      1.414073
  C      -2.360474     -1.301851      0.200178
  C      -3.532596     -0.537465      0.310268
  C      -4.191539     -0.066063     -0.826534
  C      -3.690391     -0.346710     -2.101642
  C      -2.526202     -1.107794     -2.227080
  C      -1.872646     -1.579409     -1.085067
  C      -6.752524     -6.110284      6.758586
  N      -6.322610     -4.931675      5.997511
  C      -6.910200     -4.750234      4.609327
  C      -8.305892     -5.342425      4.442851
  C      -9.371564     -4.715223      5.322016
  C     -10.701204     -5.149447      5.187829
  C     -11.725804     -4.599341      5.958784
  C     -11.438870     -3.599813      6.894061
  C     -10.120353     -3.168889      7.049608
  C      -9.094736     -3.718921      6.272360
  C      -3.854581     -4.738614      8.611341
  N      -3.545822     -3.892381      7.450656
  C      -2.487551     -4.404819      6.526439
  C      -1.350439     -5.078442      7.298106
  C      -0.625804     -4.187400      8.284703
  C      -0.088007     -4.754547      9.450916
  C       0.634786     -3.986277     10.366177
  C       0.832649     -2.622923     10.132175
  C       0.298956     -2.043383      8.977929
  C      -0.421048     -2.816807      8.063666
  H      -0.057755     -3.867933      2.867969
  H       0.081578     -3.473501      4.603260
  H       0.301240     -2.197371      3.393368
  H      -2.175087     -3.662937      3.879979
  H      -3.167007     -1.595667      2.845476
  H      -0.825403     -2.491554      1.089308
  H      -1.071668     -0.929934      1.874349
  H      -3.937395     -0.306468      1.297392
  H      -5.101402      0.528132     -0.715518
  H      -4.203701      0.027649     -2.989753
  H      -2.122310     -1.334281     -3.216462
  H      -0.959686     -2.172820     -1.189287
  H      -6.205027     -6.127928      7.710769
  H      -7.822953     -6.037934      6.995795
  H      -6.574349     -7.076744      6.250334
  H      -5.339407     -5.097686      5.715319
  H      -7.041260     -3.661607      4.481407
  H      -8.578357     -5.188355      3.384974
  H      -8.310947     -6.432335      4.606342
  H     -10.933231     -5.929008      4.456111
  H     -12.751904     -4.951329      5.829947
  H     -12.236644     -3.167303      7.501611
  H      -9.880080     -2.400530      7.788176
  H      -8.062443     -3.402216      6.447286
  H      -3.060451     -4.675769      9.368662
  H      -4.017072     -5.809217      8.371224
  H      -4.789260     -4.350032      9.045695
  H      -4.401331     -3.939548      6.892083
  H      -2.064850     -3.498953      6.054227
  H      -0.611814     -5.448388      6.570379
  H      -1.723603     -5.966102      7.831150
  H      -0.241737     -5.820911      9.640348
  H       1.043987     -4.454358     11.264458
  H       1.396820     -2.016566     10.843892
  H       0.443349     -0.978039      8.784055
  H      -0.830008     -2.341893      7.170706
  N      -4.747925     -2.570800      5.002436
  H      -5.542312     -2.774061      5.625374
  H      -5.053165     -1.815237      4.380058
  H      -4.029730     -2.153040      5.611085
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.686773305320
  N      -3.347108     -3.498383      2.143024
  C      -2.891292     -4.504987      1.171827
  C      -2.507131     -5.843110      1.823938
  N      -3.510736     -6.229038      2.855053
  C      -4.762410     -6.783350      2.252844
  C      -5.951417     -6.532076      3.171991
  N      -5.894200     -5.132757      3.633531
  Mo     -4.054335     -4.382861      3.849465
  N      -3.063668     -5.222911      5.447845
  C      -2.248007     -6.365925      4.996577
  C      -2.968467     -7.135301      3.902970
  H      -2.052055     -7.100669      5.803302
  H      -1.249570     -6.046519      4.632339
  H      -3.831924     -7.652940      4.346331
  H      -2.306570     -7.902966      3.460872
  H      -6.870274     -6.743498      2.592749
  H      -5.944477     -7.254696      4.014460
  H      -4.924154     -6.246657      1.307544
  H      -4.654963     -7.860964      2.027036
  H      -2.032183     -4.155416      0.575810
  H      -3.705383     -4.688211      0.446898
  H      -1.539523     -5.753280      2.339270
  H      -2.415525     -6.636213      1.054442
  C      -0.242103     -3.018541      3.588227
  N      -1.670444     -2.701718      3.747720
  C      -2.486088     -2.371165      2.490201
  C      -1.622584     -1.772605      1.377607
  C      -2.399721     -1.315118      0.166632
  C      -3.569635     -0.549047      0.281811
  C      -4.249851     -0.102329     -0.851575
  C      -3.773558     -0.411356     -2.129158
  C      -2.611752     -1.174487     -2.259739
  C      -1.936584     -1.620302     -1.120786
  C      -6.783685     -6.123353      6.781343
  N      -6.321858     -4.944982      6.035361
  C      -6.886379     -4.745289      4.643676
  C      -8.285503     -5.324075      4.449826
  C      -9.368629     -4.697708      5.306627
  C     -10.698671     -5.111038      5.125627
  C     -11.738363     -4.558580      5.873228
  C     -11.467188     -3.576585      6.831086
  C     -10.148620     -3.166362      7.032386
  C      -9.108226     -3.719501      6.278837
  C      -3.832328     -4.800604      8.600838
  N      -3.520250     -3.914574      7.470085
  C      -2.464258     -4.401451      6.536670
  C      -1.327564     -5.084145      7.303591
  C      -0.615540     -4.211956      8.314931
  C      -0.091654     -4.799927      9.476584
  C       0.617583     -4.048193     10.415040
  C       0.815632     -2.680785     10.209632
  C       0.296044     -2.080642      9.059920
  C      -0.410718     -2.837570      8.123024
  H      -0.014132     -3.790784      2.826808
  H       0.139643     -3.375297      4.556101
  H       0.318381     -2.108704      3.330494
  H      -2.105106     -3.631173      3.877864
  H      -3.170912     -1.577405      2.834031
  H      -0.849415     -2.484942      1.053093
  H      -1.085729     -0.912900      1.814145
  H      -3.956836     -0.297303      1.271030
  H      -5.158273      0.493032     -0.737806
  H      -4.304363     -0.058755     -3.015472
  H      -2.227923     -1.423904     -3.251248
  H      -1.026991     -2.217654     -1.229706
  H      -6.256171     -6.152692      7.744537
  H      -7.857407     -6.039710      6.998031
  H      -6.608134     -7.089683      6.272069
  H      -5.331458     -5.122972      5.792891
  H      -7.006949     -3.654471      4.521204
  H      -8.542418     -5.159493      3.389687
  H      -8.299663     -6.415816      4.599685
  H     -10.920373     -5.876012      4.375861
  H     -12.764258     -4.894841      5.708380
  H     -12.277594     -3.142415      7.419797
  H      -9.922272     -2.412068      7.789280
  H      -8.076279     -3.424736      6.488624
  H      -3.038018     -4.765302      9.359159
  H      -3.997740     -5.860759      8.320890
  H      -4.764680     -4.428936      9.052562
  H      -4.380690     -3.919249      6.917849
  H      -2.039434     -3.486455      6.084584
  H      -0.581108     -5.434479      6.574810
  H      -1.700663     -5.984752      7.813775
  H      -0.246724     -5.869299      9.645337
  H       1.014921     -4.531808     11.310047
  H       1.368188     -2.087610     10.940793
  H       0.440949     -1.011537      8.890253
  H      -0.810400     -2.346470      7.234358
  N      -4.696981     -2.502633      4.995885
  H      -5.487152     -2.687760      5.627132
  H      -5.002400     -1.761836      4.357160
  H      -3.967418     -2.079189      5.584336
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.691593858480
  N      -3.344701     -3.493320      2.167736
  C      -2.896666     -4.496355      1.190689
  C      -2.505008     -5.833158      1.837752
  N      -3.503886     -6.223536      2.871040
  C      -4.756990     -6.776392      2.271623
  C      -5.937327     -6.531418      3.202200
  N      -5.876578     -5.134411      3.668407
  Mo     -4.041121     -4.384221      3.874866
  N      -3.037643     -5.222574      5.446694
  C      -2.222199     -6.366426      4.994462
  C      -2.954529     -7.137133      3.909641
  H      -2.015770     -7.094490      5.803792
  H      -1.229375     -6.043931      4.616881
  H      -3.814464     -7.655633      4.358197
  H      -2.300468     -7.904100      3.455111
  H      -6.861779     -6.739992      2.631294
  H      -5.923610     -7.258748      4.040550
  H      -4.925083     -6.236018      1.329802
  H      -4.646440     -7.851855      2.037462
  H      -2.043367     -4.145921      0.587177
  H      -3.714886     -4.679242      0.470179
  H      -1.535731     -5.741487      2.349811
  H      -2.414980     -6.627087      1.069103
  C      -0.208058     -2.954788      3.562104
  N      -1.642898     -2.671869      3.738885
  C      -2.485035     -2.359256      2.494698
  C      -1.637394     -1.769918      1.364739
  C      -2.431092     -1.327144      0.158891
  C      -3.597192     -0.557286      0.283091
  C      -4.297514     -0.127872     -0.844401
  C      -3.845955     -0.459763     -2.124899
  C      -2.688061     -1.226873     -2.264278
  C      -1.992384     -1.654612     -1.131156
  C      -6.832166     -6.156666      6.792162
  N      -6.333397     -4.977747      6.068697
  C      -6.869490     -4.748952      4.675644
  C      -8.273069     -5.307556      4.447907
  C      -9.370409     -4.678922      5.282864
  C     -10.701036     -5.064031      5.053054
  C     -11.752481     -4.505611      5.778817
  C     -11.493163     -3.545202      6.761432
  C     -10.174519     -3.162461      7.009546
  C      -9.122398     -3.722425      6.278509
  C      -3.816480     -4.848895      8.594847
  N      -3.494172     -3.937687      7.488288
  C      -2.445891     -4.407793      6.545600
  C      -1.299701     -5.089667      7.301760
  C      -0.596484     -4.222977      8.323604
  C      -0.073155     -4.817181      9.481973
  C       0.626598     -4.068504     10.429627
  C       0.815469     -2.698261     10.236768
  C       0.296812     -2.092061      9.090103
  C      -0.400793     -2.845837      8.144431
  H       0.026794     -3.725846      2.801903
  H       0.191157     -3.298524      4.527858
  H       0.331928     -2.035690      3.294282
  H      -2.039753     -3.614928      3.890080
  H      -3.170484     -1.568168      2.842197
  H      -0.867419     -2.484654      1.038798
  H      -1.093889     -0.905915      1.783578
  H      -3.965813     -0.289159      1.275142
  H      -5.203107      0.470210     -0.724445
  H      -4.393248     -0.122709     -3.006961
  H      -2.324201     -1.494659     -3.258283
  H      -1.087278     -2.257084     -1.247080
  H      -6.326183     -6.204030      7.766186
  H      -7.908675     -6.059378      6.987349
  H      -6.661104     -7.120423      6.276601
  H      -5.336640     -5.166549      5.866955
  H      -6.974870     -3.654831      4.565894
  H      -8.509427     -5.127486      3.385541
  H      -8.300332     -6.401211      4.580364
  H     -10.914285     -5.811156      4.283412
  H     -12.778493     -4.820160      5.577287
  H     -12.313396     -3.106282      7.332280
  H      -9.958715     -2.424706      7.785303
  H      -8.090945     -3.452979      6.521025
  H      -3.021986     -4.840032      9.353505
  H      -3.991959     -5.899425      8.285433
  H      -4.743215     -4.482832      9.060890
  H      -4.356233     -3.896681      6.941235
  H      -2.024367     -3.487364      6.102659
  H      -0.550424     -5.421102      6.566606
  H      -1.662048     -6.001654      7.798876
  H      -0.222098     -5.888589      9.641810
  H       1.022697     -4.556480     11.322541
  H       1.359679     -2.107598     10.975856
  H       0.434660     -1.020551      8.931341
  H      -0.801042     -2.350092      7.258532
  N      -4.652164     -2.458741      4.999439
  H      -5.440109     -2.627544      5.635903
  H      -4.956038     -1.728867      4.348312
  H      -3.910716     -2.036354      5.571699
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.695528805713
  N      -3.337486     -3.493746      2.192369
  C      -2.901914     -4.492392      1.206053
  C      -2.505886     -5.830565      1.845614
  N      -3.499703     -6.223851      2.881813
  C      -4.755666     -6.771866      2.286222
  C      -5.926933     -6.531575      3.229032
  N      -5.859716     -5.137959      3.702734
  Mo     -4.026331     -4.391281      3.898148
  N      -3.005259     -5.231966      5.441176
  C      -2.192744     -6.376515      4.985832
  C      -2.941453     -7.145673      3.909575
  H      -1.975006     -7.099779      5.795852
  H      -1.205990     -6.052495      4.593138
  H      -3.796863     -7.663458      4.367185
  H      -2.296328     -7.912265      3.441956
  H      -6.857912     -6.734861      2.667394
  H      -5.906000     -7.264424      4.062492
  H      -4.930773     -6.225612      1.349321
  H      -4.645661     -7.845336      2.043129
  H      -2.053818     -4.143159      0.594995
  H      -3.726212     -4.670795      0.491174
  H      -1.534007     -5.738163      2.352701
  H      -2.419192     -6.624059      1.076336
  C      -0.170307     -2.904571      3.531572
  N      -1.610023     -2.656871      3.728339
  C      -2.477036     -2.356125      2.499710
  C      -1.645532     -1.773979      1.352814
  C      -2.458213     -1.339372      0.156436
  C      -3.617812     -0.562544      0.295648
  C      -4.340085     -0.144228     -0.822114
  C      -3.917462     -0.495391     -2.107151
  C      -2.766154     -1.269352     -2.261213
  C      -2.048098     -1.685599     -1.137883
  C      -6.872119     -6.194455      6.803906
  N      -6.339481     -5.016533      6.102516
  C      -6.850954     -4.753866      4.711002
  C      -8.260881     -5.287019      4.451745
  C      -9.369763     -4.652021      5.265851
  C     -10.699771     -5.008319      4.990439
  C     -11.761138     -4.441824      5.694951
  C     -11.512981     -3.501201      6.699210
  C     -10.195768     -3.145478      6.990472
  C      -9.133537     -3.714427      6.281537
  C      -3.800836     -4.921050      8.573433
  N      -3.474069     -3.978475      7.497285
  C      -2.426829     -4.419913      6.549181
  C      -1.266566     -5.089289      7.297378
  C      -0.583850     -4.220430      8.331234
  C      -0.060955     -4.814440      9.489643
  C       0.619042     -4.061394     10.448212
  C       0.788036     -2.687286     10.266070
  C       0.270009     -2.081322      9.119118
  C      -0.408175     -2.839246      8.162892
  H       0.070489     -3.671264      2.768939
  H       0.247756     -3.238929      4.492636
  H       0.347867     -1.975329      3.256687
  H      -1.973041     -3.609479      3.899539
  H      -3.159298     -1.564549      2.851847
  H      -0.880818     -2.491475      1.021638
  H      -1.094214     -0.908280      1.756917
  H      -3.963719     -0.280494      1.291998
  H      -5.240481      0.459019     -0.690817
  H      -4.482539     -0.168413     -2.981583
  H      -2.425407     -1.552410     -3.258995
  H      -1.149368     -2.294960     -1.265035
  H      -6.382122     -6.261909      7.785128
  H      -7.949499     -6.081395      6.984226
  H      -6.709902     -7.154935      6.279328
  H      -5.339355     -5.214477      5.934605
  H      -6.938079     -3.656373      4.616982
  H      -8.474829     -5.092232      3.387264
  H      -8.303811     -6.381873      4.568443
  H     -10.904302     -5.739153      4.203297
  H     -12.786272     -4.734434      5.459525
  H     -12.341298     -3.055643      7.252680
  H      -9.989403     -2.422028      7.781881
  H      -8.104221     -3.467151      6.552733
  H      -3.008767     -4.932400      9.334808
  H      -3.972410     -5.962330      8.231442
  H      -4.727577     -4.572860      9.051378
  H      -4.333003     -3.899675      6.949264
  H      -2.018876     -3.490213      6.114011
  H      -0.510546     -5.394382      6.557615
  H      -1.609714     -6.015658      7.781515
  H      -0.195233     -5.888785      9.641357
  H       1.014487     -4.549057     11.341381
  H       1.316059     -2.093192     11.013890
  H       0.392277     -1.006833      8.968919
  H      -0.808809     -2.343727      7.277039
  N      -4.602377     -2.431764      5.004758
  H      -5.387346     -2.583915      5.647347
  H      -4.904942     -1.709688      4.345049
  H      -3.847045     -2.015025      5.561574
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.699754462323
  N      -3.319836     -3.490628      2.223656
  C      -2.902753     -4.483784      1.225101
  C      -2.499048     -5.821553      1.856342
  N      -3.485277     -6.217045      2.898129
  C      -4.743911     -6.760970      2.307321
  C      -5.904610     -6.526764      3.262868
  N      -5.829894     -5.137981      3.746837
  Mo     -3.999106     -4.391725      3.930395
  N      -2.954901     -5.234431      5.438261
  C      -2.147126     -6.381465      4.980292
  C      -2.915532     -7.147762      3.914099
  H      -1.918950     -7.100058      5.790856
  H      -1.166114     -6.057952      4.571900
  H      -3.766089     -7.663773      4.382627
  H      -2.281397     -7.914758      3.431571
  H      -6.842344     -6.723582      2.710843
  H      -5.876220     -7.266322      4.090258
  H      -4.926713     -6.208135      1.375955
  H      -4.633967     -7.832050      2.054325
  H      -2.062816     -4.135892      0.601721
  H      -3.736668     -4.658039      0.520424
  H      -1.523221     -5.727701      2.355626
  H      -2.417880     -6.615180      1.087020
  C      -0.110261     -2.831222      3.479458
  N      -1.555543     -2.628330      3.709582
  C      -2.459211     -2.344963      2.502365
  C      -1.663115     -1.768646      1.323657
  C      -2.512308     -1.355961      0.142567
  C      -3.668013     -0.578109      0.303317
  C      -4.428587     -0.185392     -0.801590
  C      -4.048753     -0.564405     -2.094545
  C      -2.901412     -1.339191     -2.269680
  C      -2.144761     -1.729358     -1.159253
  C      -6.934992     -6.252763      6.812168
  N      -6.353263     -5.072829      6.148003
  C      -6.823461     -4.760118      4.754591
  C      -8.240463     -5.258414      4.447617
  C      -9.363685     -4.614716      5.234460
  C     -10.694590     -4.931871      4.900329
  C     -11.768290     -4.353116      5.577045
  C     -11.532259     -3.438384      6.609517
  C     -10.214970     -3.120096      6.956861
  C      -9.140239     -3.702292      6.276530
  C      -3.788599     -4.999413      8.551397
  N      -3.440924     -4.016334      7.513244
  C      -2.393083     -4.429333      6.560708
  C      -1.223479     -5.091732      7.302139
  C      -0.563625     -4.228125      8.357313
  C      -0.053456     -4.830141      9.518770
  C       0.603086     -4.079942     10.498938
  C       0.761213     -2.700982     10.335164
  C       0.256387     -2.087047      9.184709
  C      -0.398868     -2.841941      8.207460
  H       0.134235     -3.593722      2.714733
  H       0.338291     -3.151719      4.432996
  H       0.378255     -1.888250      3.189602
  H      -1.880131     -3.591338      3.911285
  H      -3.138312     -1.554280      2.861096
  H      -0.902952     -2.485061      0.981990
  H      -1.103620     -0.894520      1.701181
  H      -3.980492     -0.275470      1.306470
  H      -5.325405      0.418749     -0.654153
  H      -4.644077     -0.258657     -2.958856
  H      -2.594215     -1.643999     -3.273731
  H      -1.250308     -2.341013     -1.302643
  H      -6.473284     -6.350672      7.806356
  H      -8.015452     -6.119673      6.965281
  H      -6.780875     -7.206627      6.273486
  H      -5.347607     -5.280296      6.028055
  H      -6.886249     -3.658423      4.684841
  H      -8.420771     -5.041272      3.379688
  H      -8.307334     -6.355148      4.542293
  H     -10.889680     -5.641371      4.090342
  H     -12.793650     -4.615511      5.297384
  H     -12.370611     -2.982898      7.140413
  H     -10.019269     -2.415638      7.768766
  H      -8.112524     -3.484187      6.584399
  H      -3.002773     -5.046132      9.320836
  H      -3.967060     -6.028450      8.165984
  H      -4.713414     -4.663771      9.040566
  H      -4.292399     -3.883920      6.960625
  H      -1.994136     -3.489600      6.137561
  H      -0.458522     -5.368253      6.558182
  H      -1.552787     -6.034542      7.767595
  H      -0.180158     -5.908166      9.656636
  H       0.988064     -4.573651     11.394667
  H       1.270407     -2.109132     11.099986
  H       0.370601     -1.008768      9.049013
  H      -0.789869     -2.340262      7.319296
  N      -4.536828     -2.389693      5.011927
  H      -5.318946     -2.521182      5.661470
  H      -4.837150     -1.677947      4.341375
  H      -3.766947     -1.978302      5.551428
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.284154995355
  N      -3.286684     -3.510230      2.265390
  C      -2.890866     -4.500588      1.255399
  C      -2.497040     -5.841817      1.879676
  N      -3.485265     -6.229599      2.921241
  C      -4.745359     -6.759687      2.327189
  C      -5.900545     -6.522354      3.285159
  N      -5.814379     -5.139543      3.781652
  Mo     -3.980603     -4.405753      3.965975
  N      -2.923257     -5.256199      5.443571
  C      -2.129089     -6.414290      4.990274
  C      -2.917718     -7.171973      3.930724
  H      -1.900526     -7.129249      5.803157
  H      -1.149371     -6.102910      4.570502
  H      -3.769955     -7.677397      4.407151
  H      -2.297532     -7.945371      3.440042
  H      -6.841274     -6.706941      2.735753
  H      -5.875037     -7.267910      4.106553
  H      -4.925000     -6.199261      1.400219
  H      -4.642840     -7.829389      2.066127
  H      -2.051993     -4.162593      0.626593
  H      -3.730603     -4.661791      0.555432
  H      -1.519927     -5.754787      2.376208
  H      -2.423184     -6.636370      1.110428
  C      -0.045146     -2.804567      3.434887
  N      -1.487798     -2.639267      3.701974
  C      -2.419695     -2.364612      2.520612
  C      -1.658699     -1.789730      1.317843
  C      -2.535049     -1.368844      0.166113
  C      -3.680490     -0.584855      0.362545
  C      -4.460126     -0.174875     -0.712391
  C      -4.109450     -0.541907     -2.009702
  C      -2.973863     -1.324377     -2.220401
  C      -2.199154     -1.733427     -1.140317
  C      -7.055519     -6.331547      6.787880
  N      -6.412428     -5.151965      6.181394
  C      -6.819278     -4.774597      4.786023
  C      -8.237819     -5.236989      4.426264
  C      -9.368757     -4.594214      5.199744
  C     -10.691826     -4.887485      4.834236
  C     -11.768251     -4.312356      5.506947
  C     -11.542835     -3.422232      6.562082
  C     -10.234316     -3.124109      6.936320
  C      -9.156463     -3.706399      6.263756
  C      -3.778079     -5.011900      8.530303
  N      -3.415654     -4.037307      7.510111
  C      -2.370807     -4.449703      6.566427
  C      -1.192833     -5.095838      7.309181
  C      -0.547205     -4.215398      8.346892
  C      -0.042329     -4.784382      9.518557
  C       0.599309     -4.011270     10.478781
  C       0.747253     -2.643530     10.283940
  C       0.247510     -2.062831      9.122820
  C      -0.392812     -2.840056      8.166538
  H       0.198919     -3.561808      2.665269
  H       0.431326     -3.114012      4.377121
  H       0.415129     -1.853094      3.133613
  H      -1.782492     -3.600748      3.934607
  H      -3.088099     -1.568735      2.887137
  H      -0.906483     -2.503428      0.955061
  H      -1.090107     -0.919763      1.681837
  H      -3.966556     -0.289251      1.370672
  H      -5.347557      0.435099     -0.537030
  H      -4.717655     -0.220983     -2.849789
  H      -2.689304     -1.618952     -3.228016
  H      -1.312034     -2.348864     -1.309962
  H      -6.636421     -6.469789      7.797760
  H      -8.138521     -6.171250      6.901579
  H      -6.907086     -7.274564      6.228377
  H      -5.405250     -5.373050      6.122380
  H      -6.857380     -3.670247      4.751344
  H      -8.385748     -4.992807      3.359627
  H      -8.321802     -6.334404      4.492916
  H     -10.877985     -5.578407      4.007619
  H     -12.786804     -4.558774      5.207281
  H     -12.383650     -2.969160      7.088835
  H     -10.047006     -2.437260      7.763911
  H      -8.136365     -3.505258      6.588835
  H      -2.996100     -5.064454      9.293203
  H      -3.960828     -6.028305      8.145035
  H      -4.700199     -4.674696      9.019024
  H      -4.257966     -3.875588      6.964548
  H      -1.977300     -3.513228      6.136372
  H      -0.426154     -5.369071      6.569217
  H      -1.509916     -6.033309      7.780932
  H      -0.161243     -5.854065      9.680330
  H       0.980590     -4.478781     11.383308
  H       1.244538     -2.034343     11.032527
  H       0.353678     -0.994018      8.962486
  H      -0.779750     -2.365357      7.269009
  N      -4.475480     -2.359413      5.010481
  H      -5.258902     -2.459482      5.664534
  H      -4.764857     -1.656344      4.325201
  H      -3.692373     -1.958950      5.536722
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.701875957016
  N      -3.243774     -3.529856      2.311229
  C      -2.872570     -4.517335      1.288643
  C      -2.495837     -5.864265      1.905240
  N      -3.486955     -6.239080      2.947152
  C      -4.749681     -6.751540      2.351316
  C      -5.900993     -6.506352      3.307987
  N      -5.801563     -5.130195      3.816997
  Mo     -3.959899     -4.412979      4.004502
  N      -2.888232     -5.275276      5.452427
  C      -2.111116     -6.444734      5.003720
  C      -2.922770     -7.192501      3.951365
  H      -1.881446     -7.157216      5.818003
  H      -1.132825     -6.148192      4.571409
  H      -3.776700     -7.685382      4.437148
  H      -2.316249     -7.972861      3.455239
  H      -6.843244     -6.676468      2.758669
  H      -5.882061     -7.256574      4.124465
  H      -4.923590     -6.183633      1.428273
  H      -4.659226     -7.820636      2.084672
  H      -2.033086     -4.192474      0.656003
  H      -3.718448     -4.660734      0.593349
  H      -1.516783     -5.787719      2.397559
  H      -2.433255     -6.659728      1.135924
  C       0.025613     -2.794468      3.376707
  N      -1.405508     -2.661526      3.692896
  C      -2.363769     -2.390421      2.542889
  C      -1.645607     -1.814668      1.315143
  C      -2.551338     -1.383022      0.199105
  C      -3.684606     -0.593184      0.436281
  C      -4.487541     -0.167736     -0.603352
  C      -4.173056     -0.523996     -1.904520
  C      -3.050817     -1.313367     -2.155678
  C      -2.253235     -1.739205     -1.111125
  C      -7.205507     -6.410006      6.737800
  N      -6.499292     -5.233633      6.208430
  C      -6.825839     -4.785268      4.814592
  C      -8.238799     -5.216328      4.399320
  C      -9.376860     -4.581374      5.164445
  C     -10.687996     -4.848162      4.768051
  C     -11.765821     -4.280229      5.440156
  C     -11.552501     -3.421678      6.521950
  C     -10.256512     -3.146859      6.923478
  C      -9.177223     -3.724832      6.254338
  C      -3.759461     -5.002567      8.503590
  N      -3.383823     -4.045026      7.500851
  C      -2.342047     -4.463512      6.568406
  C      -1.156642     -5.095020      7.313431
  C      -0.526608     -4.198182      8.334218
  C      -0.025660     -4.733202      9.514589
  C       0.598669     -3.936370     10.453725
  C       0.732540     -2.580348     10.228270
  C       0.236542     -2.034082      9.057913
  C      -0.386213     -2.834194      8.123697
  H       0.260136     -3.546647      2.599835
  H       0.535764     -3.093500      4.301629
  H       0.455720     -1.837962      3.061539
  H      -1.680039     -3.612705      3.956518
  H      -3.015137     -1.584541      2.917882
  H      -0.902946     -2.524528      0.926367
  H      -1.070009     -0.949388      1.665702
  H      -3.938830     -0.304903      1.449054
  H      -5.364239      0.447498     -0.395821
  H      -4.798263     -0.189957     -2.716713
  H      -2.795009     -1.598827     -3.166903
  H      -1.375288     -2.358579     -1.310687
  H      -6.843026     -6.592880      7.763514
  H      -8.289085     -6.220410      6.800598
  H      -7.053841     -7.337873      6.153115
  H      -5.497705     -5.472559      6.217028
  H      -6.843670     -3.680835      4.819988
  H      -8.352984     -4.944283      3.337564
  H      -8.332262     -6.312829      4.435290
  H     -10.863532     -5.514795      3.921510
  H     -12.774820     -4.507567      5.119990
  H     -12.394502     -2.973847      7.047336
  H     -10.077371     -2.483239      7.770091
  H      -8.167155     -3.541489      6.598006
  H      -2.980761     -5.058112      9.257766
  H      -3.946923     -6.005346      8.124472
  H      -4.678378     -4.658834      8.989548
  H      -4.212573     -3.863644      6.959859
  H      -1.955570     -3.533087      6.126013
  H      -0.389627     -5.366817      6.578086
  H      -1.461840     -6.026193      7.791417
  H      -0.134114     -5.794512      9.699506
  H       0.977423     -4.376782     11.365981
  H       1.215872     -1.952855     10.959613
  H       0.331309     -0.974960      8.872569
  H      -0.770523     -2.387301      7.217896
  N      -4.410186     -2.333938      5.008675
  H      -5.193022     -2.398697      5.668712
  H      -4.689800     -1.639305      4.308612
  H      -3.605821     -1.940266      5.525635
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.705642407028
  N      -3.216555     -3.492358      2.291372
  C      -2.834453     -4.503008      1.272792
  C      -2.451499     -5.849197      1.914466
  N      -3.447028     -6.209908      2.975328
  C      -4.717317     -6.751360      2.391580
  C      -5.885382     -6.495376      3.341148
  N      -5.805594     -5.095004      3.834356
  Mo     -3.949885     -4.335841      4.011192
  N      -2.839981     -5.189808      5.477611
  C      -2.055209     -6.374155      5.045832
  C      -2.864382     -7.146286      3.999560
  H      -1.825459     -7.077525      5.869395
  H      -1.075303     -6.082032      4.614107
  H      -3.713975     -7.635450      4.496367
  H      -2.249725     -7.928853      3.521169
  H      -6.822696     -6.686430      2.787693
  H      -5.862670     -7.228468      4.174529
  H      -4.897441     -6.201980      1.456874
  H      -4.619255     -7.826780      2.150217
  H      -1.997365     -4.182368      0.635234
  H      -3.683706     -4.660792      0.581432
  H      -1.471027     -5.755153      2.403915
  H      -2.384695     -6.659530      1.160671
  C       0.055343     -2.669561      3.290992
  N      -1.364358     -2.558562      3.630467
  C      -2.334037     -2.331976      2.483791
  C      -1.661944     -1.777703      1.220454
  C      -2.615786     -1.400582      0.119277
  C      -3.758365     -0.624287      0.366409
  C      -4.615344     -0.260719     -0.665912
  C      -4.348493     -0.665851     -1.969676
  C      -3.215788     -1.439647     -2.230377
  C      -2.361833     -1.802283     -1.192252
  C      -7.269403     -6.395032      6.712015
  N      -6.579801     -5.215137      6.216033
  C      -6.869229     -4.769366      4.816540
  C      -8.259914     -5.221301      4.376831
  C      -9.409887     -4.589593      5.126057
  C     -10.706735     -4.851549      4.712517
  C     -11.794422     -4.279846      5.364331
  C     -11.601861     -3.424691      6.445943
  C     -10.319012     -3.156568      6.867506
  C      -9.229977     -3.735065      6.215980
  C      -3.771733     -4.956643      8.480707
  N      -3.336132     -3.963469      7.526386
  C      -2.282250     -4.393616      6.605519
  C      -1.121943     -5.087369      7.349918
  C      -0.458646     -4.259192      8.431273
  C      -0.000636     -4.893427      9.603584
  C       0.653641     -4.175315     10.611272
  C       0.862408     -2.796851     10.464071
  C       0.410749     -2.150302      9.301453
  C      -0.242641     -2.872820      8.297455
  H       0.291827     -3.435545      2.524159
  H       0.594251     -2.936236      4.209086
  H       0.449933     -1.709930      2.948874
  H      -1.644802     -3.498666      3.924607
  H      -2.986085     -1.514211      2.837603
  H      -0.918810     -2.488160      0.828144
  H      -1.094787     -0.887064      1.529140
  H      -3.977804     -0.300707      1.380690
  H      -5.498890      0.343344     -0.449635
  H      -5.019386     -0.381779     -2.777683
  H      -2.997529     -1.763360     -3.244561
  H      -1.478930     -2.411553     -1.399221
  H      -6.936337     -6.569950      7.741265
  H      -8.350313     -6.220956      6.742110
  H      -7.080968     -7.319394      6.129340
  H      -5.585638     -5.432963      6.257086
  H      -6.905102     -3.667711      4.822418
  H      -8.348906     -4.955158      3.316562
  H      -8.342360     -6.313310      4.414119
  H     -10.864473     -5.514040      3.864746
  H     -12.793908     -4.500454      5.027223
  H     -12.450987     -2.974005      6.955711
  H     -10.153008     -2.495955      7.714878
  H      -8.226688     -3.550645      6.578925
  H      -3.016665     -5.073056      9.268823
  H      -3.980838     -5.947342      8.046922
  H      -4.697977     -4.598054      8.945264
  H      -4.142245     -3.738746      6.948805
  H      -1.873407     -3.457905      6.183482
  H      -0.363787     -5.365281      6.609643
  H      -1.468354     -6.029445      7.793927
  H      -0.168471     -5.971660      9.726460
  H       0.996526     -4.694156     11.514571
  H       1.369256     -2.229020     11.248646
  H       0.563836     -1.071659      9.175099
  H      -0.590777     -2.347051      7.400122
  N      -4.415740     -2.252478      4.987486
  H      -5.192820     -2.298861      5.651824
  H      -4.702447     -1.567256      4.278200
  H      -3.599608     -1.839124      5.507419
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.708888714364
  N      -3.199916     -3.489857      2.323512
  C      -2.828734     -4.486868      1.292150
  C      -2.440623     -5.836086      1.913394
  N      -3.427162     -6.210764      2.976569
  C      -4.700548     -6.742266      2.395797
  C      -5.861692     -6.500726      3.358575
  N      -5.782235     -5.110056      3.872199
  Mo     -3.926098     -4.351107      4.036670
  N      -2.799790     -5.222571      5.479258
  C      -2.018017     -6.400553      5.023439
  C      -2.836763     -7.157990      3.980755
  H      -1.786258     -7.115127      5.834140
  H      -1.040367     -6.104775      4.587920
  H      -3.683309     -7.650961      4.480577
  H      -2.228662     -7.936393      3.484078
  H      -6.801668     -6.683407      2.808676
  H      -5.833212     -7.245427      4.180262
  H      -4.884893     -6.180124      1.470537
  H      -4.603447     -7.813084      2.138762
  H      -1.995612     -4.158357      0.650834
  H      -3.684714     -4.635392      0.609167
  H      -1.457847     -5.747903      2.398809
  H      -2.378351     -6.635764      1.150818
  C       0.090483     -2.662857      3.302592
  N      -1.334356     -2.560707      3.645256
  C      -2.321682     -2.327740      2.512272
  C      -1.667501     -1.770788      1.238948
  C      -2.657394     -1.413097      0.155935
  C      -3.796705     -0.638822      0.423352
  C      -4.693538     -0.303924     -0.598440
  C      -4.470797     -0.738602     -1.913097
  C      -3.341157     -1.508712     -2.194150
  C      -2.446186     -1.840298     -1.166310
  C      -7.225471     -6.456404      6.741487
  N      -6.532973     -5.267255      6.248091
  C      -6.834616     -4.784226      4.861534
  C      -8.239828     -5.161183      4.374574
  C      -9.405514     -4.511262      5.096973
  C     -10.710437     -4.687511      4.570642
  C     -11.821820     -4.089317      5.169809
  C     -11.649323     -3.298087      6.319277
  C     -10.358455     -3.120706      6.861080
  C      -9.245626     -3.718640      6.254814
  C      -3.748516     -5.143245      8.491178
  N      -3.322717     -4.066755      7.572846
  C      -2.250664     -4.441781      6.629205
  C      -1.075576     -5.104728      7.360469
  C      -0.449181     -4.245241      8.425603
  C       0.030834     -4.826762      9.597976
  C       0.653718     -4.064980     10.576615
  C       0.807341     -2.696588     10.400117
  C       0.331866     -2.103537      9.238524
  C      -0.289095     -2.868765      8.264315
  H       0.333921     -3.420121      2.530062
  H       0.638096     -2.931957      4.216590
  H       0.477116     -1.693695      2.964720
  H      -1.611051     -3.506654      3.940461
  H      -2.975977     -1.517720      2.880260
  H      -0.930310     -2.478190      0.832654
  H      -1.093728     -0.872693      1.529335
  H      -3.985666     -0.293494      1.444732
  H      -5.574342      0.297969     -0.366934
  H      -5.174589     -0.478921     -2.712704
  H      -3.156426     -1.856724     -3.217000
  H      -1.567457     -2.450001     -1.390420
  H      -6.874084     -6.652187      7.760172
  H      -8.302598     -6.277450      6.798726
  H      -7.061262     -7.375169      6.145762
  H      -5.536340     -5.477394      6.270688
  H      -6.836394     -3.681592      4.898104
  H      -8.278266     -4.843881      3.317584
  H      -8.379306     -6.254182      4.362153
  H     -10.852548     -5.297869      3.666428
  H     -12.827188     -4.237950      4.736068
  H     -12.516557     -2.827230      6.790976
  H     -10.209802     -2.512015      7.765521
  H      -8.240962     -3.603582      6.712416
  H      -3.002027     -5.294608      9.293330
  H      -3.929855     -6.129926      7.988617
  H      -4.690155     -4.833547      8.973297
  H      -4.131095     -3.822078      6.985836
  H      -1.862493     -3.482993      6.228154
  H      -0.306714     -5.352196      6.610671
  H      -1.388479     -6.057495      7.805256
  H      -0.091320     -5.896366      9.744339
  H       1.016573     -4.541851     11.479838
  H       1.290233     -2.095990     11.162048
  H       0.441683     -1.034752      9.089038
  H      -0.655467     -2.385996      7.366441
  N      -4.389695     -2.277601      5.037118
  H      -5.161371     -2.328735      5.708699
  H      -4.680590     -1.589110      4.339647
  H      -3.570552     -1.861466      5.550617
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.713566290935
  N      -3.187162     -3.506437      2.319112
  C      -2.837588     -4.495792      1.292653
  C      -2.443891     -5.834487      1.911479
  N      -3.414029     -6.206689      2.972910
  C      -4.680786     -6.732522      2.402728
  C      -5.824778     -6.499244      3.375612
  N      -5.748639     -5.120362      3.886299
  Mo     -3.901861     -4.363564      4.027155
  N      -2.758505     -5.216309      5.438179
  C      -1.988261     -6.389363      4.983475
  C      -2.820676     -7.148754      3.962773
  H      -1.750946     -7.096267      5.798120
  H      -1.014751     -6.099326      4.533927
  H      -3.661861     -7.637943      4.475575
  H      -2.222992     -7.929480      3.455787
  H      -6.770674     -6.683629      2.836152
  H      -5.783194     -7.245515      4.195429
  H      -4.873290     -6.169008      1.479674
  H      -4.582889     -7.802336      2.142777
  H      -2.010632     -4.170082      0.641712
  H      -3.702094     -4.642699      0.620265
  H      -1.458195     -5.745125      2.391201
  H      -2.388553     -6.636261      1.151168
  C       0.126873     -2.633763      3.223990
  N      -1.300073     -2.558347      3.588312
  C      -2.321912     -2.337849      2.482532
  C      -1.697555     -1.776975      1.192749
  C      -2.713891     -1.435095      0.124825
  C      -3.855006     -0.669133      0.407395
  C      -4.770553     -0.342461     -0.598984
  C      -4.564260     -0.776852     -1.913251
  C      -3.434670     -1.540482     -2.209457
  C      -2.522667     -1.865658     -1.197480
  C      -7.212715     -6.487067      6.735759
  N      -6.490812     -5.300034      6.250516
  C      -6.781384     -4.788699      4.878779
  C      -8.197890     -5.132906      4.388269
  C      -9.354854     -4.464969      5.105317
  C     -10.659857     -4.655812      4.607788
  C     -11.762753     -4.053796      5.214830
  C     -11.583944     -3.236761      6.335582
  C     -10.293786     -3.038665      6.841545
  C      -9.190068     -3.647784      6.233477
  C      -3.743992     -5.184856      8.435064
  N      -3.318734     -4.096246      7.534482
  C      -2.236001     -4.435355      6.596393
  C      -1.066745     -5.081775      7.347636
  C      -0.484185     -4.238446      8.467868
  C      -0.056279     -4.857804      9.655832
  C       0.520302     -4.118736     10.700720
  C       0.680335     -2.733764     10.575131
  C       0.259113     -2.102038      9.397018
  C      -0.316841     -2.845315      8.356188
  H       0.372661     -3.391333      2.452923
  H       0.698651     -2.886678      4.133139
  H       0.492522     -1.654614      2.871707
  H      -1.547949     -3.508463      3.910364
  H      -2.978461     -1.534901      2.860846
  H      -0.957058     -2.473726      0.776676
  H      -1.129494     -0.869144      1.467872
  H      -4.029914     -0.321151      1.428947
  H      -5.651960      0.254008     -0.356228
  H      -5.279914     -0.521353     -2.699561
  H      -3.262456     -1.887391     -3.231495
  H      -1.642527     -2.469297     -1.433758
  H      -6.865436     -6.703574      7.756854
  H      -8.289959     -6.287834      6.796863
  H      -7.071379     -7.405020      6.132752
  H      -5.493956     -5.519096      6.285227
  H      -6.756848     -3.683799      4.932888
  H      -8.237792     -4.819793      3.328705
  H      -8.351840     -6.225487      4.383193
  H     -10.807614     -5.288544      3.727791
  H     -12.766460     -4.220601      4.810286
  H     -12.444348     -2.760889      6.811659
  H     -10.141162     -2.406897      7.718622
  H      -8.191847     -3.516575      6.655726
  H      -3.008709     -5.324493      9.236157
  H      -3.899904     -6.163645      7.928896
  H      -4.693104     -4.903246      8.912741
  H      -4.113863     -3.851438      6.948362
  H      -1.859410     -3.469374      6.204449
  H      -0.270640     -5.296033      6.610845
  H      -1.377951     -6.059353      7.761796
  H      -0.185046     -5.940640      9.764295
  H       0.840885     -4.627031     11.616926
  H       1.126734     -2.149580     11.390746
  H       0.375415     -1.018438      9.287531
  H      -0.641977     -2.330174      7.446762
  N      -4.342868     -2.270627      4.999239
  H      -5.110484     -2.307510      5.680059
  H      -4.632959     -1.591181      4.290203
  H      -3.522380     -1.851938      5.493694
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.715267805283
  N      -3.164144     -3.527975      2.364010
  C      -2.821301     -4.512784      1.332333
  C      -2.435465     -5.852583      1.949662
  N      -3.412289     -6.222217      3.003625
  C      -4.673329     -6.746429      2.423962
  C      -5.819076     -6.514756      3.390593
  N      -5.746797     -5.139055      3.904161
  Mo     -3.905379     -4.381585      4.055139
  N      -2.754286     -5.225243      5.446644
  C      -1.989029     -6.406605      5.010833
  C      -2.825035     -7.168513      3.994592
  H      -1.753929     -7.102899      5.836660
  H      -1.014028     -6.126747      4.558777
  H      -3.667623     -7.651262      4.509973
  H      -2.232795     -7.953896      3.488602
  H      -6.763467     -6.699498      2.847936
  H      -5.779856     -7.262329      4.209252
  H      -4.862271     -6.182918      1.500063
  H      -4.573139     -7.816952      2.162334
  H      -1.990973     -4.192919      0.684976
  H      -3.684145     -4.652070      0.655545
  H      -1.452570     -5.764091      2.435309
  H      -2.375969     -6.656727      1.190210
  C       0.153070     -2.610415      3.207034
  N      -1.266745     -2.565995      3.596331
  C      -2.307355     -2.353744      2.514683
  C      -1.704411     -1.785115      1.220272
  C      -2.725029     -1.434441      0.167791
  C      -3.855306     -0.658001      0.464678
  C      -4.770221     -0.315346     -0.524366
  C      -4.574648     -0.744174     -1.834983
  C      -3.456198     -1.519128     -2.145175
  C      -2.544912     -1.860289     -1.150503
  C      -7.331411     -6.554857      6.668318
  N      -6.562924     -5.374124      6.244593
  C      -6.791067     -4.813948      4.884870
  C      -8.202761     -5.125568      4.360286
  C      -9.355419     -4.457937      5.074315
  C     -10.651808     -4.628668      4.571676
  C     -11.746938     -4.030126      5.189244
  C     -11.567208     -3.235362      6.323066
  C     -10.285531     -3.054326      6.829423
  C      -9.190219     -3.662790      6.212937
  C      -3.748022     -5.163524      8.416618
  N      -3.299502     -4.088377      7.539818
  C      -2.236732     -4.445916      6.601627
  C      -1.058112     -5.089035      7.348275
  C      -0.468472     -4.230182      8.437594
  C      -0.048906     -4.813963      9.637999
  C       0.532817     -4.053225     10.649112
  C       0.705996     -2.683973     10.476770
  C       0.292448     -2.088247      9.285886
  C      -0.288432     -2.852602      8.279956
  H       0.401145     -3.361744      2.431170
  H       0.740481     -2.853937      4.104920
  H       0.496728     -1.628010      2.852795
  H      -1.483613     -3.511002      3.942206
  H      -2.961952     -1.552582      2.899598
  H      -0.961484     -2.473518      0.793825
  H      -1.142660     -0.879301      1.494942
  H      -4.019112     -0.311797      1.484086
  H      -5.642350      0.290359     -0.270675
  H      -5.289280     -0.475872     -2.607819
  H      -3.292524     -1.861236     -3.164421
  H      -1.672278     -2.471053     -1.396928
  H      -7.026561     -6.808052      7.698400
  H      -8.409668     -6.330253      6.694315
  H      -7.188710     -7.458149      6.042712
  H      -5.568136     -5.608554      6.332944
  H      -6.743617     -3.711523      4.972862
  H      -8.224915     -4.798919      3.306638
  H      -8.367382     -6.214884      4.338872
  H     -10.800120     -5.245813      3.683692
  H     -12.744028     -4.183633      4.785010
  H     -12.421573     -2.763231      6.807465
  H     -10.132214     -2.439596      7.715673
  H      -8.197753     -3.548314      6.634231
  H      -3.000841     -5.340227      9.206001
  H      -3.944858     -6.124829      7.900694
  H      -4.677947     -4.851715      8.905016
  H      -4.097005     -3.795183      6.965371
  H      -1.861429     -3.489148      6.199857
  H      -0.270820     -5.316743      6.614279
  H      -1.362763     -6.051700      7.776831
  H      -0.187277     -5.885574      9.782216
  H       0.847895     -4.532670     11.575687
  H       1.156774     -2.084330     11.264324
  H       0.419225     -1.017738      9.140107
  H      -0.606848     -2.367001      7.358585
  N      -4.326969     -2.256846      4.985400
  H      -5.094365     -2.269887      5.664820
  H      -4.609749     -1.588990      4.259002
  H      -3.502441     -1.838839      5.469645
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.717213960424
  N      -3.149223     -3.524980      2.380134
  C      -2.799684     -4.503261      1.346611
  C      -2.413800     -5.844466      1.966848
  N      -3.398926     -6.220087      3.011347
  C      -4.655552     -6.749946      2.425119
  C      -5.812006     -6.526843      3.382900
  N      -5.756981     -5.150603      3.888519
  Mo     -3.918907     -4.382134      4.047498
  N      -2.752998     -5.201894      5.440777
  C      -1.981827     -6.380209      5.022554
  C      -2.812953     -7.157450      4.011820
  H      -1.745226     -7.065689      5.860181
  H      -1.004284     -6.103982      4.572379
  H      -3.653489     -7.638515      4.531243
  H      -2.215614     -7.945081      3.517069
  H      -6.751457     -6.725837      2.832921
  H      -5.771337     -7.270154      4.206627
  H      -4.844333     -6.189750      1.498973
  H      -4.548977     -7.822134      2.166770
  H      -1.963709     -4.180001      0.708912
  H      -3.658454     -4.642654      0.662261
  H      -1.435780     -5.748280      2.462864
  H      -2.338871     -6.649009      1.207387
  C       0.145679     -2.604893      3.216587
  N      -1.265531     -2.565634      3.607852
  C      -2.307123     -2.345604      2.542243
  C      -1.709397     -1.754314      1.259486
  C      -2.730588     -1.430215      0.198705
  C      -3.867031     -0.655018      0.478952
  C      -4.800021     -0.362657     -0.519268
  C      -4.619080     -0.842602     -1.822812
  C      -3.490867     -1.612323     -2.116251
  C      -2.558469     -1.899115     -1.112047
  C      -7.371440     -6.603102      6.576492
  N      -6.604033     -5.417692      6.203004
  C      -6.803790     -4.821659      4.859140
  C      -8.215876     -5.090900      4.324631
  C      -9.348600     -4.421302      5.059750
  C     -10.646957     -4.535528      4.545139
  C     -11.724053     -3.928472      5.180614
  C     -11.521686     -3.189529      6.352787
  C     -10.237163     -3.070122      6.875342
  C      -9.160288     -3.680637      6.234873
  C      -3.712095     -5.181649      8.423855
  N      -3.305230     -4.091890      7.557886
  C      -2.248258     -4.422205      6.593194
  C      -1.040921     -5.056238      7.307330
  C      -0.457702     -4.207649      8.412606
  C      -0.054336     -4.809738      9.615078
  C       0.518640     -4.060197     10.643682
  C       0.699331     -2.683924     10.488190
  C       0.302259     -2.069984      9.294900
  C      -0.269705     -2.823275      8.271303
  H       0.394743     -3.341148      2.428518
  H       0.729922     -2.860788      4.104493
  H       0.486873     -1.623515      2.880921
  H      -1.491001     -3.499600      3.949967
  H      -2.967586     -1.554943      2.938440
  H      -0.947109     -2.425992      0.835772
  H      -1.176882     -0.834292      1.540253
  H      -4.024794     -0.273877      1.492251
  H      -5.679205      0.239686     -0.278412
  H      -5.354422     -0.619581     -2.604256
  H      -3.340011     -1.996756     -3.130480
  H      -1.683883     -2.512191     -1.345598
  H      -7.069613     -6.890607      7.593705
  H      -8.446672     -6.374299      6.607194
  H      -7.230209     -7.481972      5.917998
  H      -5.608524     -5.641406      6.295067
  H      -6.726646     -3.725392      4.978256
  H      -8.227796     -4.743655      3.281890
  H      -8.405249     -6.173091      4.281935
  H     -10.812358     -5.110146      3.628224
  H     -12.724091     -4.032838      4.762334
  H     -12.361640     -2.714778      6.854672
  H     -10.065147     -2.503917      7.796123
  H      -8.161967     -3.618619      6.678515
  H      -2.949124     -5.355144      9.198687
  H      -3.889420     -6.138823      7.896886
  H      -4.640822     -4.889426      8.932093
  H      -4.114585     -3.812980      6.988609
  H      -1.910768     -3.453180      6.195276
  H      -0.263429     -5.257193      6.555000
  H      -1.312689     -6.033912      7.720793
  H      -0.198003     -5.887499      9.745338
  H       0.821845     -4.553188     11.570706
  H       1.143590     -2.093255     11.288568
  H       0.435762     -0.993231      9.161629
  H      -0.575295     -2.323575      7.347657
  N      -4.364186     -2.294339      4.977442
  H      -5.130793     -2.310963      5.649726
  H      -4.644254     -1.622563      4.255914
  H      -3.547692     -1.871478      5.470621
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.719488743722
  N      -3.127304     -3.555540      2.384150
  C      -2.787934     -4.530114      1.345081
  C      -2.390340     -5.867078      1.965896
  N      -3.367481     -6.247253      3.018354
  C      -4.627639     -6.782620      2.441860
  C      -5.779235     -6.568829      3.411634
  N      -5.729225     -5.193148      3.914953
  Mo     -3.892886     -4.412921      4.048540
  N      -2.693364     -5.209171      5.424961
  C      -1.921207     -6.388050      5.008620
  C      -2.765602     -7.176017      4.016240
  H      -1.677433     -7.066169      5.848175
  H      -0.947340     -6.115380      4.546898
  H      -3.597668     -7.654697      4.552859
  H      -2.174079     -7.966394      3.516890
  H      -6.722837     -6.776970      2.870635
  H      -5.725121     -7.311575      4.235510
  H      -4.827126     -6.223169      1.517173
  H      -4.517594     -7.853539      2.182062
  H      -1.956577     -4.204124      0.698396
  H      -3.652659     -4.672629      0.668163
  H      -1.410209     -5.761260      2.456124
  H      -2.312714     -6.672684      1.208561
  C       0.181018     -2.587755      3.146759
  N      -1.224460     -2.573810      3.563081
  C      -2.297762     -2.365338      2.524875
  C      -1.743957     -1.766505      1.219779
  C      -2.808681     -1.450494      0.199731
  C      -3.932469     -0.677840      0.525810
  C      -4.897855     -0.376017     -0.434375
  C      -4.760254     -0.841355     -1.745752
  C      -3.647427     -1.611068     -2.085261
  C      -2.685260     -1.911151     -1.118882
  C      -7.359898     -6.669742      6.572371
  N      -6.580036     -5.488865      6.218240
  C      -6.766541     -4.856986      4.889294
  C      -8.181669     -5.058967      4.329066
  C      -9.309859     -4.348825      5.044079
  C     -10.606667     -4.409675      4.493092
  C     -11.683121     -3.759290      5.096621
  C     -11.483517     -3.027766      6.273117
  C     -10.200976     -2.961694      6.834321
  C      -9.124026     -3.616758      6.226264
  C      -3.704914     -5.329644      8.377036
  N      -3.310788     -4.175228      7.558247
  C      -2.220830     -4.430567      6.595900
  C      -0.998808     -5.023744      7.312941
  C      -0.467233     -4.172128      8.444339
  C      -0.089845     -4.774523      9.654697
  C       0.433834     -4.019931     10.710010
  C       0.591166     -2.637584     10.573166
  C       0.220903     -2.023143      9.371424
  C      -0.302201     -2.781603      8.321267
  H       0.429847     -3.321651      2.354575
  H       0.792797     -2.830185      4.026816
  H       0.496156     -1.594952      2.799892
  H      -1.434905     -3.508163      3.927416
  H      -2.957519     -1.582218      2.937074
  H      -0.991671     -2.427404      0.767080
  H      -1.207629     -0.839340      1.483038
  H      -4.052644     -0.301824      1.544607
  H      -5.763953      0.226640     -0.157926
  H      -5.515467     -0.604621     -2.496572
  H      -3.528093     -1.981338     -3.105617
  H      -1.819255     -2.519358     -1.388864
  H      -7.054109     -6.983388      7.575807
  H      -8.426245     -6.424914      6.620662
  H      -7.241839     -7.538327      5.896362
  H      -5.589926     -5.709796      6.312754
  H      -6.655838     -3.766871      5.033870
  H      -8.153408     -4.697474      3.288536
  H      -8.418554     -6.132539      4.266668
  H     -10.770330     -4.975880      3.570591
  H     -12.681968     -3.822175      4.646824
  H     -12.323481     -2.516328      6.748826
  H     -10.031760     -2.400067      7.757312
  H      -8.130106     -3.590175      6.696464
  H      -2.966213     -5.505834      9.167558
  H      -3.825207     -6.274746      7.802015
  H      -4.659424     -5.106952      8.876602
  H      -4.101903     -3.905362      6.979156
  H      -1.917691     -3.435553      6.219472
  H      -0.202874     -5.176146      6.561545
  H      -1.237377     -6.024059      7.706456
  H      -0.214329     -5.855948      9.771000
  H       0.717131     -4.513445     11.642727
  H       0.997295     -2.042712     11.395412
  H       0.337438     -0.942098      9.252017
  H      -0.586665     -2.282513      7.391751
  N      -4.334777     -2.327201      4.965851
  H      -5.093976     -2.336047      5.651934
  H      -4.623427     -1.662936      4.241925
  H      -3.514244     -1.894259      5.443078
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.721172650541
  N      -3.089084     -3.566037      2.402288
  C      -2.746734     -4.536437      1.361290
  C      -2.356419     -5.873956      1.981850
  N      -3.341144     -6.254496      3.027286
  C      -4.596625     -6.788648      2.442792
  C      -5.754498     -6.581595      3.407415
  N      -5.714427     -5.209019      3.912461
  Mo     -3.880172     -4.422287      4.046756
  N      -2.663114     -5.198861      5.416497
  C      -1.900865     -6.388905      5.014946
  C      -2.746376     -7.179598      4.028763
  H      -1.668069     -7.059476      5.861137
  H      -0.922380     -6.133079      4.555097
  H      -3.581203     -7.648590      4.568764
  H      -2.159705     -7.977358      3.534655
  H      -6.693432     -6.794899      2.861747
  H      -5.701199     -7.325197      4.228668
  H      -4.791253     -6.226978      1.519715
  H      -4.483978     -7.857984      2.179634
  H      -1.909210     -4.211326      0.722001
  H      -3.605850     -4.674559      0.678348
  H      -1.381464     -5.767367      2.479517
  H      -2.270373     -6.677935      1.224954
  C       0.216098     -2.564131      3.121006
  N      -1.183653     -2.570238      3.552183
  C      -2.275677     -2.367081      2.537475
  C      -1.753383     -1.752233      1.224716
  C      -2.849510     -1.455894      0.230093
  C      -3.968136     -0.685719      0.579966
  C      -4.974012     -0.413298     -0.354356
  C      -4.881346     -0.903577     -1.664069
  C      -3.771835     -1.667322     -2.027796
  C      -2.769438     -1.938616     -1.086823
  C      -7.413987     -6.712371      6.504184
  N      -6.608303     -5.536888      6.192243
  C      -6.756286     -4.868649      4.877551
  C      -8.167837     -5.022303      4.293809
  C      -9.285206     -4.300088      5.014642
  C     -10.580012     -4.339190      4.471017
  C     -11.645625     -3.684851      5.088347
  C     -11.436895     -2.967757      6.269407
  C     -10.156479     -2.919750      6.820384
  C      -9.090534     -3.581601      6.200763
  C      -3.717936     -5.392859      8.327214
  N      -3.305684     -4.202838      7.560817
  C      -2.206736     -4.431397      6.603299
  C      -0.980564     -5.014179      7.326725
  C      -0.464332     -4.158836      8.458347
  C      -0.136541     -4.744091      9.690197
  C       0.370219     -3.980940     10.744802
  C       0.561081     -2.608154     10.584834
  C       0.241157     -2.011361      9.360911
  C      -0.265123     -2.778175      8.312016
  H       0.467501     -3.292408      2.322676
  H       0.845144     -2.798756      3.993649
  H       0.511815     -1.563528      2.771846
  H      -1.387101     -3.501724      3.930696
  H      -2.939623     -1.594741      2.963635
  H      -1.000249     -2.398785      0.754111
  H      -1.228656     -0.814586      1.480559
  H      -4.054460     -0.290358      1.597073
  H      -5.836418      0.186116     -0.059185
  H      -5.668615     -0.690113     -2.395123
  H      -3.686527     -2.055826     -3.047451
  H      -1.907635     -2.544013     -1.376130
  H      -7.130405     -7.062060      7.505830
  H      -8.478558     -6.445258      6.544313
  H      -7.305056     -7.566099      5.806118
  H      -5.617938     -5.758238      6.306143
  H      -6.618486     -3.785730      5.053530
  H      -8.116911     -4.645110      3.259391
  H      -8.431735     -6.088933      4.211022
  H     -10.751275     -4.895507      3.546447
  H     -12.642846     -3.734376      4.646794
  H     -12.268515     -2.452599      6.754987
  H      -9.980199     -2.367045      7.743868
  H      -8.101458     -3.564562      6.658983
  H      -2.987595     -5.608830      9.126472
  H      -3.839063     -6.317790      7.708262
  H      -4.677111     -5.183672      8.819130
  H      -4.093131     -3.905928      6.972528
  H      -1.916494     -3.423270      6.244096
  H      -0.179397     -5.156358      6.581920
  H      -1.212497     -6.017012      7.717567
  H      -0.285690     -5.818056      9.824169
  H       0.615185     -4.460798     11.694714
  H       0.955157     -2.007203     11.406238
  H       0.385697     -0.938870      9.222892
  H      -0.508403     -2.294951      7.363766
  N      -4.327338     -2.345527      4.947111
  H      -5.086550     -2.342961      5.636015
  H      -4.613984     -1.684961      4.218128
  H      -3.508342     -1.906090      5.420409
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.722659010569
  N      -3.052840     -3.600667      2.423840
  C      -2.706548     -4.574470      1.382036
  C      -2.329993     -5.914296      2.008068
  N      -3.324904     -6.288428      3.050442
  C      -4.576482     -6.827544      2.458377
  C      -5.743858     -6.615997      3.412745
  N      -5.711486     -5.240745      3.914306
  Mo     -3.878023     -4.446816      4.050831
  N      -2.642327     -5.194611      5.417225
  C      -1.888039     -6.401628      5.041711
  C      -2.735129     -7.204924      4.064421
  H      -1.662793     -7.056387      5.901029
  H      -0.906326     -6.163496      4.580140
  H      -3.572982     -7.660665      4.610416
  H      -2.152439     -8.013095      3.582257
  H      -6.676737     -6.836044      2.860714
  H      -5.695652     -7.355845      4.235766
  H      -4.763268     -6.270268      1.531514
  H      -4.462128     -7.897795      2.200123
  H      -1.861207     -4.255544      0.750495
  H      -3.558711     -4.707704      0.691478
  H      -1.360335     -5.807202      2.513232
  H      -2.237275     -6.720330      1.254979
  C       0.248391     -2.558224      3.088930
  N      -1.142127     -2.582877      3.540324
  C      -2.253288     -2.391023      2.548537
  C      -1.765613     -1.761268      1.227502
  C      -2.889477     -1.463913      0.268361
  C      -3.994791     -0.691930      0.656197
  C      -5.023056     -0.406613     -0.240719
  C      -4.965559     -0.883532     -1.551116
  C      -3.870472     -1.649481     -1.952865
  C      -2.846915     -1.935977     -1.048571
  C      -7.500322     -6.760670      6.432176
  N      -6.664611     -5.594246      6.167042
  C      -6.764293     -4.894109      4.865085
  C      -8.167177     -4.997936      4.248427
  C      -9.279587     -4.270414      4.972642
  C     -10.562814     -4.243208      4.395813
  C     -11.620597     -3.580210      5.017297
  C     -11.415360     -2.923925      6.238349
  C     -10.146728     -2.942718      6.822781
  C      -9.088212     -3.609071      6.196042
  C      -3.683477     -5.391140      8.317941
  N      -3.295173     -4.213752      7.561438
  C      -2.198125     -4.426522      6.605163
  C      -0.952089     -4.983037      7.318236
  C      -0.444031     -4.122677      8.444060
  C      -0.144659     -4.697538      9.686490
  C       0.352041     -3.929384     10.739651
  C       0.561898     -2.561917     10.566637
  C       0.271653     -1.975330      9.331147
  C      -0.224548     -2.747491      8.283394
  H       0.497236     -3.283866      2.285963
  H       0.895975     -2.782586      3.951998
  H       0.525059     -1.553761      2.733049
  H      -1.337768     -3.508062      3.939623
  H      -2.919107     -1.627618      2.987466
  H      -1.018233     -2.395636      0.732605
  H      -1.246157     -0.821978      1.481637
  H      -4.050001     -0.302208      1.673896
  H      -5.873020      0.195731      0.084263
  H      -5.767216     -0.656609     -2.253628
  H      -3.811316     -2.025091     -2.973974
  H      -1.993976     -2.539398     -1.368083
  H      -7.249354     -7.146543      7.435455
  H      -8.564004     -6.467665      6.455028
  H      -7.394705     -7.600252      5.713349
  H      -5.673107     -5.820308      6.310693
  H      -6.601607     -3.819287      5.072031
  H      -8.084095     -4.596121      3.224923
  H      -8.456720     -6.055554      4.131215
  H     -10.731417     -4.752577      3.440681
  H     -12.608670     -3.576349      4.549123
  H     -12.241107     -2.404647      6.728281
  H      -9.973399     -2.438222      7.777979
  H      -8.110417     -3.642027      6.678206
  H      -2.948370     -5.585833      9.106454
  H      -3.783164     -6.306627      7.711055
  H      -4.646875     -5.199522      8.804502
  H      -4.094645     -3.933237      6.981374
  H      -1.936657     -3.413802      6.249857
  H      -0.155305     -5.110438      6.569892
  H      -1.161981     -5.986841      7.710219
  H      -0.308212     -5.767629      9.829893
  H       0.574731     -4.401671     11.698186
  H       0.948595     -1.957274     11.386684
  H       0.433092     -0.907422      9.183043
  H      -0.443351     -2.274097      7.324336
  N      -4.329650     -2.369155      4.924523
  H      -5.089399     -2.349313      5.615143
  H      -4.613883     -1.714708      4.185594
  H      -3.511053     -1.922652      5.392619
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.723974344939
  N      -3.018992     -3.616963      2.432243
  C      -2.679018     -4.590463      1.387415
  C      -2.316207     -5.933097      2.013603
  N      -3.314689     -6.299945      3.055731
  C      -4.567235     -6.837081      2.464513
  C      -5.735250     -6.622343      3.418688
  N      -5.702763     -5.247245      3.919507
  Mo     -3.866644     -4.453695      4.048062
  N      -2.615024     -5.185533      5.401274
  C      -1.867485     -6.401677      5.042149
  C      -2.724847     -7.210873      4.075345
  H      -1.646803     -7.046136      5.911116
  H      -0.884176     -6.176162      4.577139
  H      -3.563104     -7.655199      4.630534
  H      -2.149552     -8.027270      3.598680
  H      -6.668519     -6.844917      2.867202
  H      -5.686031     -7.361411      4.242999
  H      -4.752175     -6.279903      1.536683
  H      -4.455800     -7.907921      2.207494
  H      -1.828275     -4.278561      0.759823
  H      -3.529918     -4.714047      0.693769
  H      -1.347093     -5.830772      2.520701
  H      -2.226182     -6.740125      1.261709
  C       0.282482     -2.567834      3.032858
  N      -1.093363     -2.596050      3.512723
  C      -2.221739     -2.405750      2.545777
  C      -1.763214     -1.772421      1.216278
  C      -2.905221     -1.475274      0.282823
  C      -3.988195     -0.681194      0.689091
  C      -5.031373     -0.394368     -0.184150
  C      -5.013186     -0.894274     -1.489024
  C      -3.941353     -1.683020     -1.908855
  C      -2.901740     -1.969480     -1.027885
  C      -7.530817     -6.792001      6.379036
  N      -6.683814     -5.630487      6.153575
  C      -6.756569     -4.901786      4.868669
  C      -8.156748     -4.968707      4.243123
  C      -9.256193     -4.236882      4.979699
  C     -10.533533     -4.171250      4.402968
  C     -11.577128     -3.501499      5.038157
  C     -11.362684     -2.876433      6.272395
  C     -10.099817     -2.934051      6.856908
  C      -9.055660     -3.607652      6.217141
  C      -3.669091     -5.506502      8.267390
  N      -3.307952     -4.275261      7.567142
  C      -2.203052     -4.422303      6.600945
  C      -0.933772     -4.940774      7.297013
  C      -0.466095     -4.077043      8.438093
  C      -0.197194     -4.648561      9.687541
  C       0.257252     -3.873946     10.755356
  C       0.454021     -2.503373     10.590161
  C       0.194386     -1.920059      9.347673
  C      -0.259096     -2.698588      8.284931
  H       0.515290     -3.287450      2.222269
  H       0.943517     -2.795129      3.879116
  H       0.551925     -1.567282      2.675674
  H      -1.284233     -3.509336      3.928712
  H      -2.880734     -1.645774      2.998084
  H      -1.026386     -2.406186      0.704135
  H      -1.241380     -0.835026      1.462860
  H      -4.010888     -0.272325      1.702150
  H      -5.862500      0.226584      0.154650
  H      -5.826970     -0.667160     -2.173876
  H      -3.913087     -2.076857     -2.926686
  H      -2.066424     -2.590312     -1.361462
  H      -7.287754     -7.209006      7.367471
  H      -8.587870     -6.488043      6.408344
  H      -7.434201     -7.610435      5.636203
  H      -5.700745     -5.860942      6.313371
  H      -6.575304     -3.835769      5.101600
  H      -8.061402     -4.549494      3.229953
  H      -8.463135     -6.017837      4.103446
  H     -10.709257     -4.655582      3.437488
  H     -12.561117     -3.467718      4.570424
  H     -12.177355     -2.352743      6.773006
  H      -9.919378     -2.456032      7.823541
  H      -8.081833     -3.675290      6.703360
  H      -2.933370     -5.726274      9.054430
  H      -3.740149     -6.396869      7.606149
  H      -4.640705     -5.365024      8.762584
  H      -4.105579     -3.990314      6.989055
  H      -1.987624     -3.392430      6.265930
  H      -0.136126     -5.021359      6.538879
  H      -1.099730     -5.959365      7.673398
  H      -0.351394     -5.721062      9.824440
  H       0.457041     -4.343315     11.719008
  H       0.807392     -1.893629     11.421669
  H       0.347192     -0.849360      9.205855
  H      -0.454371     -2.228565      7.319447
  N      -4.310296     -2.378544      4.908564
  H      -5.063068     -2.347409      5.603935
  H      -4.597254     -1.727417      4.169002
  H      -3.486349     -1.931249      5.367572
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.725190453110
  N      -2.983068     -3.625286      2.448428
  C      -2.635810     -4.596897      1.404800
  C      -2.283160     -5.941304      2.031624
  N      -3.290147     -6.306195      3.065290
  C      -4.537602     -6.843393      2.465944
  C      -5.711355     -6.636124      3.415491
  N      -5.686014     -5.263784      3.923811
  Mo     -3.851855     -4.459596      4.050916
  N      -2.584800     -5.173405      5.396349
  C      -1.852001     -6.404702      5.056358
  C      -2.710269     -7.212669      4.092032
  H      -1.649094     -7.040657      5.935317
  H      -0.862678     -6.196625      4.597401
  H      -3.555067     -7.645085      4.647282
  H      -2.140298     -8.037297      3.623510
  H      -6.641850     -6.860793      2.859232
  H      -5.661295     -7.379993      4.236089
  H      -4.717412     -6.281554      1.539361
  H      -4.422636     -7.913199      2.205011
  H      -1.777185     -4.285594      0.787138
  H      -3.481211     -4.715134      0.702166
  H      -1.317256     -5.842604      2.547075
  H      -2.190330     -6.747457      1.279579
  C       0.317637     -2.542775      2.995457
  N      -1.050791     -2.583225      3.499180
  C      -2.200189     -2.403995      2.553826
  C      -1.780168     -1.759516      1.217459
  C      -2.956466     -1.482234      0.316265
  C      -4.039078     -0.699098      0.748991
  C      -5.127083     -0.445747     -0.090330
  C      -5.152044     -0.965153     -1.388216
  C      -4.078099     -1.738086     -1.835198
  C      -2.994360     -1.992891     -0.987339
  C      -7.550485     -6.839306      6.327251
  N      -6.698152     -5.675737      6.139022
  C      -6.747541     -4.922614      4.867216
  C      -8.141706     -4.949778      4.221902
  C      -9.234742     -4.198526      4.951626
  C     -10.500981     -4.082625      4.354621
  C     -11.535499     -3.383110      4.976828
  C     -11.323337     -2.775676      6.216127
  C     -10.071653     -2.884329      6.821746
  C      -9.036617     -3.589622      6.196633
  C      -3.660950     -5.579357      8.227293
  N      -3.304133     -4.316362      7.575213
  C      -2.193423     -4.422912      6.609802
  C      -0.912637     -4.925281      7.298233
  C      -0.458133     -4.060877      8.444149
  C      -0.240465     -4.622676      9.708755
  C       0.195775     -3.844321     10.781801
  C       0.425931     -2.480308     10.605826
  C       0.218625     -1.906982      9.348008
  C      -0.217385     -2.689061      8.280040
  H       0.544500     -3.261591      2.181383
  H       0.997344     -2.762046      3.829949
  H       0.570781     -1.538970      2.630615
  H      -1.230391     -3.493589      3.932513
  H      -2.863657     -1.656274      3.020361
  H      -1.047487     -2.382831      0.685984
  H      -1.265819     -0.814763      1.455349
  H      -4.029904     -0.277545      1.756450
  H      -5.959791      0.163337      0.269469
  H      -6.002561     -0.766070     -2.047261
  H      -4.082778     -2.145674     -2.848386
  H      -2.159883     -2.604135     -1.341839
  H      -7.315200     -7.283242      7.302662
  H      -8.604345     -6.534086      6.359396
  H      -7.453972     -7.636911      5.563367
  H      -5.721884     -5.905575      6.316139
  H      -6.553720     -3.864311      5.123504
  H      -8.020835     -4.515067      3.217195
  H      -8.470163     -5.988753      4.057950
  H     -10.674670     -4.548964      3.382807
  H     -12.510860     -3.309263      4.491954
  H     -12.130739     -2.226358      6.705092
  H      -9.893383     -2.420273      7.791695
  H      -8.071969     -3.696630      6.698223
  H      -2.930073     -5.823425      9.015794
  H      -3.720702     -6.446505      7.529545
  H      -4.640473     -5.465313      8.713201
  H      -4.102229     -4.026438      6.999980
  H      -1.998244     -3.381309      6.295150
  H      -0.117731     -4.982847      6.536044
  H      -1.059586     -5.950574      7.666420
  H      -0.420725     -5.690283      9.853063
  H       0.355694     -4.306086     11.757503
  H       0.766242     -1.867964     11.441215
  H       0.399962     -0.841818      9.198353
  H      -0.370010     -2.229055      7.301216
  N      -4.305896     -2.387408      4.900776
  H      -5.054550     -2.351647      5.598588
  H      -4.599920     -1.741025      4.159407
  H      -3.481673     -1.932688      5.354467
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.726269109060
  N      -2.945444     -3.647234      2.446730
  C      -2.594781     -4.627651      1.411118
  C      -2.262118     -5.974084      2.047493
  N      -3.279276     -6.324673      3.077282
  C      -4.525180     -6.862101      2.473729
  C      -5.704572     -6.646078      3.414830
  N      -5.677201     -5.271221      3.921589
  Mo     -3.840145     -4.464653      4.044192
  N      -2.564883     -5.157355      5.394047
  C      -1.854516     -6.410792      5.080888
  C      -2.714469     -7.220598      4.120895
  H      -1.675682     -7.033521      5.974012
  H      -0.857183     -6.226454      4.629950
  H      -3.569283     -7.634000      4.676234
  H      -2.151173     -8.059040      3.669055
  H      -6.632257     -6.870532      2.853153
  H      -5.660732     -7.388906      4.237090
  H      -4.695285     -6.302626      1.542867
  H      -4.413050     -7.933691      2.218656
  H      -1.725800     -4.324379      0.802155
  H      -3.434555     -4.740143      0.699287
  H      -1.298215     -5.884547      2.569481
  H      -2.174615     -6.783603      1.298329
  C       0.360120     -2.558046      2.950255
  N      -1.002481     -2.587676      3.472203
  C      -2.167986     -2.419844      2.542103
  C      -1.779711     -1.771301      1.197249
  C      -2.982559     -1.485075      0.334965
  C      -4.023834     -0.665705      0.797875
  C      -5.131394     -0.394867     -0.003183
  C      -5.219446     -0.936865     -1.292624
  C      -4.189757     -1.748730     -1.769416
  C      -3.084797     -2.019221     -0.959620
  C      -7.559731     -6.849789      6.299024
  N      -6.705623     -5.681957      6.127555
  C      -6.745117     -4.923894      4.857335
  C      -8.134731     -4.931845      4.199205
  C      -9.231203     -4.184302      4.930758
  C     -10.484743     -4.033757      4.313266
  C     -11.521799     -3.339025      4.937544
  C     -11.326245     -2.772195      6.200518
  C     -10.087261     -2.914950      6.826579
  C      -9.048923     -3.613662      6.198659
  C      -3.654878     -5.632740      8.192204
  N      -3.299769     -4.343815      7.585050
  C      -2.188345     -4.416212      6.616315
  C      -0.892416     -4.898651      7.291997
  C      -0.447132     -4.031058      8.440510
  C      -0.276140     -4.581998      9.718126
  C       0.139975     -3.797334     10.796384
  C       0.397329     -2.437895     10.611733
  C       0.238642     -1.875563      9.340742
  C      -0.177987     -2.663981      8.266944
  H       0.574457     -3.288745      2.140928
  H       1.054723     -2.767258      3.780006
  H       0.608585     -1.556306      2.566496
  H      -1.183737     -3.491079      3.924342
  H      -2.830487     -1.681047      3.023129
  H      -1.067915     -2.397144      0.641903
  H      -1.252911     -0.829646      1.425736
  H      -3.961274     -0.223078      1.797835
  H      -5.927716      0.246264      0.378437
  H      -6.082467     -0.722626     -1.922311
  H      -4.243023     -2.172878     -2.777068
  H      -2.282728     -2.658033     -1.338139
  H      -7.328663     -7.309210      7.269647
  H      -8.615217     -6.545119      6.331833
  H      -7.460635     -7.636163      5.523669
  H      -5.729431     -5.911975      6.311252
  H      -6.546130     -3.868038      5.121189
  H      -7.999524     -4.475801      3.204517
  H      -8.469494     -5.964436      4.006181
  H     -10.645713     -4.467750      3.322980
  H     -12.486945     -3.237410      4.435879
  H     -12.135996     -2.227577      6.691847
  H      -9.922945     -2.482392      7.815217
  H      -8.096960     -3.748624      6.715053
  H      -2.924500     -5.905530      8.977196
  H      -3.716221     -6.475917      7.461676
  H      -4.638409     -5.533199      8.671463
  H      -4.107069     -4.047820      7.013016
  H      -2.013438     -3.365621      6.320551
  H      -0.104956     -4.930752      6.521796
  H      -1.016491     -5.930525      7.653669
  H      -0.478399     -5.645613      9.868161
  H       0.262983     -4.250777     11.782516
  H       0.722660     -1.820547     11.451576
  H       0.443668     -0.814412      9.185495
  H      -0.292188     -2.214137      7.276764
  N      -4.306595     -2.390515      4.885565
  H      -5.054618     -2.349000      5.586930
  H      -4.604743     -1.746880      4.141170
  H      -3.483034     -1.928340      5.336261
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.727269330597
  N      -2.903182     -3.652554      2.451564
  C      -2.561696     -4.632503      1.413234
  C      -2.249179     -5.984631      2.044292
  N      -3.270956     -6.325181      3.072488
  C      -4.519866     -6.854275      2.468534
  C      -5.696446     -6.633301      3.411846
  N      -5.656765     -5.261677      3.928934
  Mo     -3.816800     -4.460038      4.045590
  N      -2.535771     -5.156075      5.379861
  C      -1.842008     -6.422831      5.077723
  C      -2.713065     -7.223615      4.119394
  H      -1.678026     -7.041359      5.976092
  H      -0.840416     -6.251667      4.630467
  H      -3.572757     -7.625040      4.676524
  H      -2.159464     -8.069998      3.669716
  H      -6.626775     -6.845830      2.851051
  H      -5.656570     -7.381773      4.228963
  H      -4.685671     -6.289734      1.540087
  H      -4.414105     -7.925188      2.209375
  H      -1.685839     -4.337880      0.809368
  H      -3.400167     -4.729619      0.697815
  H      -1.284159     -5.911976      2.566188
  H      -2.175106     -6.792165      1.292106
  C       0.411997     -2.574642      2.875236
  N      -0.935007     -2.591409      3.437777
  C      -2.120748     -2.427617      2.533621
  C      -1.766107     -1.781170      1.180044
  C      -2.994446     -1.496214      0.352485
  C      -4.013562     -0.662357      0.838574
  C      -5.155476     -0.405758      0.076383
  C      -5.298708     -0.975411     -1.197034
  C      -4.289374     -1.798654     -1.697640
  C      -3.150011     -2.055614     -0.926447
  C      -7.585737     -6.860166      6.258462
  N      -6.713937     -5.695740      6.122292
  C      -6.728209     -4.917869      4.864362
  C      -8.112557     -4.896202      4.193963
  C      -9.207823     -4.152690      4.928175
  C     -10.445770     -3.963487      4.291586
  C     -11.482264     -3.277636      4.922442
  C     -11.302398     -2.759900      6.211874
  C     -10.078264     -2.939488      6.855807
  C      -9.040467     -3.628366      6.220954
  C      -3.635475     -5.711938      8.164945
  N      -3.300754     -4.407380      7.590177
  C      -2.188926     -4.430629      6.619111
  C      -0.877300     -4.879685      7.285864
  C      -0.466739     -4.005164      8.441765
  C      -0.336870     -4.541546      9.728177
  C       0.037624     -3.743485     10.810599
  C       0.293990     -2.385626     10.621109
  C       0.177375     -1.838139      9.341694
  C      -0.198177     -2.639631      8.263555
  H       0.599142     -3.312426      2.067433
  H       1.125635     -2.782000      3.686915
  H       0.656975     -1.580153      2.474925
  H      -1.100531     -3.484136      3.912740
  H      -2.772778     -1.692021      3.031372
  H      -1.071362     -2.410354      0.606967
  H      -1.230653     -0.840127      1.392975
  H      -3.908460     -0.201024      1.826708
  H      -5.936023      0.244166      0.475704
  H      -6.190312     -0.774937     -1.796130
  H      -4.386095     -2.244513     -2.693191
  H      -2.366519     -2.706490     -1.322335
  H      -7.369707     -7.344938      7.222436
  H      -8.641122     -6.546788      6.284952
  H      -7.485066     -7.627534      5.465722
  H      -5.744640     -5.943063      6.328052
  H      -6.519250     -3.868992      5.147082
  H      -7.962923     -4.416639      3.212058
  H      -8.455173     -5.920657      3.971268
  H     -10.594519     -4.360160      3.281378
  H     -12.435459     -3.146162      4.406996
  H     -12.111977     -2.224184      6.709292
  H      -9.927384     -2.545309      7.865850
  H      -8.101940     -3.797331      6.749319
  H      -2.908902     -5.980979      8.939598
  H      -3.675887     -6.533402      7.423551
  H      -4.623487     -5.645599      8.641547
  H      -4.111097     -4.112687      7.033006
  H      -2.041311     -3.371079      6.342174
  H      -0.093322     -4.869870      6.509718
  H      -0.963921     -5.919772      7.635552
  H      -0.538862     -5.603492      9.880937
  H       0.129010     -4.184928     11.803607
  H       0.586960     -1.757787     11.464350
  H       0.383302     -0.778666      9.183794
  H      -0.279934     -2.201939      7.266267
  N      -4.273053     -2.368143      4.884620
  H      -5.013703     -2.321644      5.593785
  H      -4.578388     -1.728306      4.142934
  H      -3.440204     -1.908898      5.322632
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.727752995107
  N      -2.881811     -3.676555      2.438571
  C      -2.526705     -4.666266      1.412758
  C      -2.232999     -6.022278      2.055726
  N      -3.266530     -6.349955      3.079666
  C      -4.516024     -6.885740      2.474036
  C      -5.701528     -6.656809      3.405892
  N      -5.659330     -5.280192      3.916281
  Mo     -3.818302     -4.468597      4.034269
  N      -2.537956     -5.148381      5.387089
  C      -1.854574     -6.426810      5.108256
  C      -2.720020     -7.235415      4.148484
  H      -1.708533     -7.035573      6.018395
  H      -0.844321     -6.265463      4.675431
  H      -3.587113     -7.628585      4.700486
  H      -2.161227     -8.089020      3.719696
  H      -6.628324     -6.868711      2.836973
  H      -5.671408     -7.401406      4.227657
  H      -4.675558     -6.327594      1.539764
  H      -4.409981     -7.960300      2.225236
  H      -1.637986     -4.376860      0.825092
  H      -3.354545     -4.763044      0.682585
  H      -1.270107     -5.960574      2.584226
  H      -2.164677     -6.833288      1.304914
  C       0.426454     -2.621131      2.835732
  N      -0.911223     -2.600346      3.419674
  C      -2.106239     -2.443815      2.527719
  C      -1.765727     -1.769372      1.188553
  C      -3.001355     -1.470646      0.377553
  C      -4.027711     -0.658857      0.889274
  C      -5.180229     -0.390837      0.151171
  C      -5.322457     -0.918700     -1.124311
  C      -4.303619     -1.716565     -1.651176
  C      -3.157050     -1.991374     -0.902834
  C      -7.576771     -6.864683      6.245067
  N      -6.723632     -5.686300      6.113233
  C      -6.737440     -4.928190      4.843066
  C      -8.122103     -4.925173      4.184684
  C      -9.206698     -4.170139      4.916860
  C     -10.434292     -3.945631      4.275282
  C     -11.454648     -3.227498      4.896251
  C     -11.269156     -2.717904      6.183059
  C     -10.056212     -2.939709      6.834659
  C      -9.033631     -3.656669      6.207678
  C      -3.626362     -5.761890      8.164538
  N      -3.305088     -4.440544      7.623496
  C      -2.207751     -4.433416      6.632616
  C      -0.876123     -4.865319      7.277550
  C      -0.464037     -3.979329      8.423892
  C      -0.357937     -4.495152      9.720835
  C       0.009036     -3.681034     10.792348
  C       0.281920     -2.327780     10.581478
  C       0.190291     -1.801197      9.291570
  C      -0.178121     -2.618820      8.223803
  H       0.585804     -3.373708      2.037024
  H       1.145602     -2.832393      3.638566
  H       0.685838     -1.639589      2.417746
  H      -1.083893     -3.484043      3.903635
  H      -2.764166     -1.726675      3.044854
  H      -1.068817     -2.381702      0.598058
  H      -1.238675     -0.830001      1.420623
  H      -3.922139     -0.230142      1.880287
  H      -5.969350      0.238096      0.571489
  H      -6.221819     -0.707613     -1.705319
  H      -4.399231     -2.127633     -2.648042
  H      -2.367078     -2.621684     -1.318937
  H      -7.354862     -7.346316      7.211161
  H      -8.639925     -6.568076      6.266604
  H      -7.456316     -7.626510      5.449691
  H      -5.748375     -5.929849      6.318185
  H      -6.534245     -3.874584      5.110926
  H      -7.982643     -4.456438      3.198515
  H      -8.460972     -5.951384      3.978139
  H     -10.585662     -4.331836      3.264815
  H     -12.398508     -3.061703      4.373956
  H     -12.065483     -2.156511      6.672736
  H      -9.902460     -2.554863      7.843850
  H      -8.102552     -3.861868      6.740644
  H      -2.882678     -6.059089      8.915770
  H      -3.687646     -6.559220      7.398085
  H      -4.605759     -5.699051      8.662070
  H      -4.128740     -4.144229      7.079354
  H      -2.081374     -3.370634      6.369189
  H      -0.109490     -4.838335      6.487398
  H      -0.935270     -5.904422      7.627272
  H      -0.572721     -5.553574      9.888584
  H       0.082091     -4.105686     11.793905
  H       0.569536     -1.687445     11.415941
  H       0.410692     -0.745636      9.118019
  H      -0.240709     -2.197648      7.217233
  N      -4.308830     -2.382073      4.886253
  H      -5.050872     -2.351045      5.592763
  H      -4.619755     -1.739618      4.148942
  H      -3.482927     -1.915319      5.332885
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.729027088699
  N      -2.862689     -3.683009      2.451332
  C      -2.503343     -4.671324      1.429175
  C      -2.216351     -6.026634      2.073821
  N      -3.255780     -6.349967      3.088674
  C      -4.499957     -6.879222      2.474519
  C      -5.685679     -6.658656      3.405701
  N      -5.644616     -5.290306      3.928158
  Mo     -3.808312     -4.471709      4.040769
  N      -2.522745     -5.145742      5.385484
  C      -1.852886     -6.431803      5.117193
  C      -2.721157     -7.237384      4.158997
  H      -1.715735     -7.036039      6.031119
  H      -0.839547     -6.284066      4.688641
  H      -3.590987     -7.623975      4.709984
  H      -2.167262     -8.095598      3.732494
  H      -6.612094     -6.863446      2.834569
  H      -5.656992     -7.410221      4.220046
  H      -4.656589     -6.314888      1.544564
  H      -4.392130     -7.951846      2.218423
  H      -1.607781     -4.384863      0.852054
  H      -3.323215     -4.766451      0.689800
  H      -1.256436     -5.969661      2.607467
  H      -2.147538     -6.838232      1.323083
  C       0.443785     -2.626179      2.783317
  N      -0.880795     -2.596502      3.397989
  C      -2.093938     -2.447159      2.531220
  C      -1.782018     -1.772911      1.183578
  C      -3.035065     -1.465574      0.405918
  C      -4.005358     -0.595541      0.924983
  C      -5.171700     -0.318212      0.216865
  C      -5.389753     -0.904281     -1.033809
  C      -4.428809     -1.763339     -1.567389
  C      -3.263874     -2.040243     -0.850612
  C      -7.581854     -6.898049      6.225591
  N      -6.725669     -5.721091      6.113954
  C      -6.722169     -4.946143      4.855081
  C      -8.100109     -4.926782      4.181152
  C      -9.192639     -4.166411      4.897644
  C     -10.403646     -3.921556      4.229152
  C     -11.431084     -3.194172      4.829991
  C     -11.268951     -2.692848      6.121636
  C     -10.072726     -2.934576      6.799741
  C      -9.043555     -3.664070      6.194605
  C      -3.619339     -5.790266      8.145685
  N      -3.295316     -4.463614      7.629589
  C      -2.203836     -4.442153      6.637629
  C      -0.864957     -4.864859      7.282340
  C      -0.457605     -3.973466      8.423719
  C      -0.410191     -4.465326      9.736153
  C      -0.056195     -3.640396     10.804004
  C       0.263897     -2.301041     10.573786
  C       0.232718     -1.799068      9.267903
  C      -0.123985     -2.627466      8.204440
  H       0.584089     -3.387666      1.988918
  H       1.180754     -2.831346      3.571920
  H       0.696344     -1.648844      2.350349
  H      -1.036212     -3.473538      3.901551
  H      -2.747820     -1.733974      3.060298
  H      -1.108450     -2.392146      0.575193
  H      -1.239061     -0.838464      1.396593
  H      -3.839163     -0.121279      1.895845
  H      -5.913863      0.360475      0.640312
  H      -6.301438     -0.688829     -1.590591
  H      -4.584670     -2.222463     -2.545906
  H      -2.518537     -2.718678     -1.271624
  H      -7.358633     -7.393163      7.181108
  H      -8.640986     -6.599242      6.254844
  H      -7.465561     -7.647900      5.418940
  H      -5.757260     -5.968521      6.331813
  H      -6.512688     -3.897598      5.138573
  H      -7.944448     -4.455561      3.198219
  H      -8.442305     -5.950211      3.967002
  H     -10.535848     -4.300024      3.214329
  H     -12.361535     -3.013103      4.286851
  H     -12.070237     -2.121171      6.594772
  H      -9.937330     -2.554735      7.811519
  H      -8.124235     -3.882623      6.744361
  H      -2.866630     -6.109822      8.881789
  H      -3.694437     -6.570310      7.363324
  H      -4.591609     -5.730700      8.655870
  H      -4.121010     -4.146968      7.101157
  H      -2.085994     -3.377690      6.379882
  H      -0.099381     -4.834462      6.494475
  H      -0.915832     -5.901670      7.633408
  H      -0.661799     -5.513272      9.919274
  H      -0.030413     -4.046043     11.818820
  H       0.541892     -1.652694     11.405365
  H       0.491024     -0.755273      9.079367
  H      -0.138636     -2.226380      7.185800
  N      -4.303836     -2.376793      4.888379
  H      -5.037423     -2.350735      5.602786
  H      -4.626833     -1.741040      4.147989
  H      -3.477283     -1.902693      5.322886
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.729922246402
  N      -2.825557     -3.688732      2.453053
  C      -2.460136     -4.678586      1.436255
  C      -2.197552     -6.036075      2.081106
  N      -3.247811     -6.344862      3.086899
  C      -4.489423     -6.859095      2.461389
  C      -5.677059     -6.636112      3.388537
  N      -5.626139     -5.276635      3.926090
  Mo     -3.789556     -4.464564      4.036023
  N      -2.510343     -5.143838      5.380416
  C      -1.862500     -6.443016      5.121252
  C      -2.734025     -7.237836      4.159296
  H      -1.742689     -7.046855      6.035801
  H      -0.843171     -6.317146      4.702209
  H      -3.611165     -7.612816      4.705319
  H      -2.189342     -8.103768      3.735691
  H      -6.601578     -6.824335      2.811519
  H      -5.660620     -7.395843      4.193651
  H      -4.635758     -6.287883      1.535307
  H      -4.387478     -7.929462      2.198052
  H      -1.550926     -4.401711      0.876656
  H      -3.264996     -4.765669      0.682161
  H      -1.241386     -5.996220      2.620037
  H      -2.135895     -6.845964      1.329453
  C       0.479605     -2.661070      2.724100
  N      -0.829939     -2.601216      3.369544
  C      -2.060074     -2.453962      2.529252
  C      -1.773677     -1.774281      1.176560
  C      -3.046534     -1.472197      0.424764
  C      -3.996652     -0.584096      0.951788
  C      -5.186317     -0.318301      0.270904
  C      -5.447214     -0.933462     -0.960148
  C      -4.506220     -1.809867     -1.501928
  C      -3.318594     -2.075582     -0.812531
  C      -7.588553     -6.884364      6.207508
  N      -6.717721     -5.714650      6.105138
  C      -6.700108     -4.926119      4.852374
  C      -8.074737     -4.881304      4.166261
  C      -9.172366     -4.132404      4.890238
  C     -10.371100     -3.861198      4.207243
  C     -11.409379     -3.167411      4.825078
  C     -11.270311     -2.723594      6.147646
  C     -10.084771     -2.983325      6.836362
  C      -9.045005     -3.681345      6.215477
  C      -3.624549     -5.871125      8.103650
  N      -3.302453     -4.518035      7.631957
  C      -2.207862     -4.453755      6.644022
  C      -0.857488     -4.850636      7.286777
  C      -0.468134     -3.949932      8.427377
  C      -0.471554     -4.416332      9.750278
  C      -0.140588     -3.575188     10.814410
  C       0.206809     -2.244538     10.570185
  C       0.226714     -1.768169      9.254087
  C      -0.105978     -2.613351      8.194368
  H       0.591062     -3.439445      1.939715
  H       1.235269     -2.861913      3.499906
  H       0.734210     -1.692649      2.267612
  H      -0.978824     -3.469883      3.892532
  H      -2.708605     -1.747159      3.073634
  H      -1.113664     -2.393631      0.553716
  H      -1.226106     -0.837495      1.377339
  H      -3.796414     -0.086873      1.907078
  H      -5.912268      0.375229      0.699338
  H      -6.375623     -0.725605     -1.495401
  H      -4.694995     -2.290696     -2.465786
  H      -2.588344     -2.766815     -1.240051
  H      -7.367421     -7.392680      7.156424
  H      -8.642746     -6.571936      6.245797
  H      -7.486232     -7.629043      5.394340
  H      -5.754265     -5.970806      6.325578
  H      -6.477332     -3.883582      5.148331
  H      -7.908079     -4.392291      3.192085
  H      -8.422379     -5.900723      3.929706
  H     -10.486434     -4.200164      3.171558
  H     -12.331293     -2.971947      4.274184
  H     -12.080576     -2.179728      6.635128
  H      -9.967557     -2.645258      7.871112
  H      -8.134443     -3.913081      6.770460
  H      -2.868629     -6.220836      8.825891
  H      -3.701973     -6.625182      7.288619
  H      -4.592641     -5.835391      8.623580
  H      -4.125437     -4.181268      7.114736
  H      -2.114458     -3.381146      6.401798
  H      -0.093337     -4.800795      6.495673
  H      -0.884323     -5.892298      7.635460
  H      -0.743401     -5.456710      9.945399
  H      -0.154033     -3.960850     11.837341
  H       0.466447     -1.583585     11.399512
  H       0.507368     -0.732241      9.054122
  H      -0.080038     -2.233027      7.168142
  N      -4.290497     -2.366526      4.890718
  H      -5.020159     -2.348189      5.611284
  H      -4.620062     -1.731725      4.152729
  H      -3.463766     -1.889717      5.319431
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.730876687363
  N      -2.799895     -3.704406      2.449736
  C      -2.419875     -4.694066      1.437683
  C      -2.171020     -6.054557      2.086202
  N      -3.231164     -6.357257      3.086330
  C      -4.470955     -6.870891      2.452506
  C      -5.665718     -6.651172      3.373120
  N      -5.613523     -5.293809      3.917553
  Mo     -3.779340     -4.473472      4.028072
  N      -2.506044     -5.150878      5.385814
  C      -1.861907     -6.453932      5.134423
  C      -2.726861     -7.249144      4.166016
  H      -1.750387     -7.058916      6.049893
  H      -0.836671     -6.333951      4.726735
  H      -3.607967     -7.624447      4.705848
  H      -2.178198     -8.115888      3.748914
  H      -6.587167     -6.833836      2.787666
  H      -5.657725     -7.415383      4.174970
  H      -4.613107     -6.297140      1.526652
  H      -4.366783     -7.941091      2.187130
  H      -1.498281     -4.418538      0.895306
  H      -3.210692     -4.781043      0.668537
  H      -1.216955     -6.023692      2.630017
  H      -2.110774     -6.863519      1.333764
  C       0.496231     -2.708191      2.669431
  N      -0.795850     -2.609020      3.347117
  C      -2.042010     -2.466060      2.532447
  C      -1.781306     -1.763609      1.185371
  C      -3.068478     -1.451648      0.464232
  C      -3.983932     -0.534446      1.001741
  C      -5.188685     -0.261092      0.351825
  C      -5.502071     -0.901085     -0.856420
  C      -4.596264     -1.807570     -1.408207
  C      -3.391415     -2.077551     -0.751291
  C      -7.581933     -6.897486      6.192028
  N      -6.713633     -5.725632      6.094771
  C      -6.689689     -4.937617      4.839541
  C      -8.064139     -4.890835      4.153403
  C      -9.154755     -4.124015      4.870749
  C     -10.343753     -3.830060      4.182702
  C     -11.374116     -3.116421      4.793256
  C     -11.235620     -2.674062      6.113017
  C     -10.059902     -2.956582      6.806743
  C      -9.028450     -3.675410      6.193653
  C      -3.624583     -5.948156      8.094094
  N      -3.315501     -4.583358      7.650819
  C      -2.223308     -4.475557      6.660870
  C      -0.858260     -4.842905      7.293099
  C      -0.481633     -3.926055      8.423332
  C      -0.511589     -4.360760      9.753961
  C      -0.193054     -3.496712     10.801554
  C       0.165765     -2.173677     10.533628
  C       0.209701     -1.728574      9.210383
  C      -0.108262     -2.597428      8.167072
  H       0.572217     -3.503382      1.898063
  H       1.267847     -2.910542      3.429170
  H       0.758651     -1.753035      2.188997
  H      -0.943477     -3.469079      3.885693
  H      -2.689135     -1.775070      3.098243
  H      -1.135497     -2.375199      0.540420
  H      -1.229278     -0.830030      1.387429
  H      -3.741813     -0.018563      1.939037
  H      -5.885901      0.457262      0.786255
  H      -6.443338     -0.688588     -1.366879
  H      -4.827058     -2.308616     -2.354902
  H      -2.688062     -2.791174     -1.186808
  H      -7.358466     -7.410124      7.139120
  H      -8.636888     -6.584861      6.233300
  H      -7.479093     -7.638912      5.375714
  H      -5.748811     -5.980512      6.313859
  H      -6.463635     -3.896484      5.135621
  H      -7.896026     -4.417003      3.172314
  H      -8.418672     -5.911726      3.934047
  H     -10.457614     -4.166690      3.148649
  H     -12.288352     -2.902710      4.237984
  H     -12.038824     -2.112936      6.594106
  H      -9.943150     -2.619268      7.838689
  H      -8.123366     -3.922720      6.749642
  H      -2.860954     -6.307638      8.796189
  H      -3.704913     -6.682743      7.266670
  H      -4.585086     -5.933580      8.627282
  H      -4.142283     -4.241999      7.149717
  H      -2.160092     -3.396924      6.433461
  H      -0.102889     -4.775902      6.492558
  H      -0.856025     -5.885658      7.643777
  H      -0.791606     -5.394255      9.968634
  H      -0.224921     -3.857356     11.830241
  H       0.414932     -1.494980     11.350394
  H       0.499466     -0.699359      8.991049
  H      -0.063035     -2.242129      7.135049
  N      -4.309370     -2.384452      4.900994
  H      -5.037142     -2.387534      5.623400
  H      -4.648953     -1.749011      4.169854
  H      -3.489737     -1.899406      5.332843
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.731930301396
  N      -2.780510     -3.715323      2.451470
  C      -2.387525     -4.702385      1.444632
  C      -2.142956     -6.060825      2.102086
  N      -3.212118     -6.359309      3.093421
  C      -4.446400     -6.871992      2.448145
  C      -5.647003     -6.660818      3.362605
  N      -5.596621     -5.307497      3.913775
  Mo     -3.769497     -4.477565      4.025062
  N      -2.510746     -5.154497      5.398550
  C      -1.862137     -6.454165      5.152579
  C      -2.717328     -7.252167      4.177268
  H      -1.750600     -7.061418      6.068182
  H      -0.832396     -6.334129      4.753267
  H      -3.601003     -7.632461      4.709733
  H      -2.162452     -8.116359      3.763393
  H      -6.566017     -6.839730      2.769488
  H      -5.644530     -7.429956      4.161747
  H      -4.585561     -6.293922      1.523837
  H      -4.336987     -7.941206      2.178104
  H      -1.457290     -4.426271      0.914570
  H      -3.166737     -4.795972      0.663127
  H      -1.191682     -6.029646      2.652836
  H      -2.077367     -6.873258      1.353197
  C       0.500962     -2.760034      2.592532
  N      -0.762536     -2.612681      3.317599
  C      -2.027947     -2.476583      2.536434
  C      -1.797304     -1.755316      1.192865
  C      -3.097485     -1.436484      0.502495
  C      -3.991489     -0.504378      1.051373
  C      -5.208251     -0.223803      0.430631
  C      -5.556052     -0.872033     -0.757277
  C      -4.672567     -1.795554     -1.318985
  C      -3.456024     -2.072145     -0.692194
  C      -7.586059     -6.914609      6.171230
  N      -6.714229     -5.746315      6.083028
  C      -6.675674     -4.953223      4.831491
  C      -8.047277     -4.902938      4.138813
  C      -9.134354     -4.124574      4.846143
  C     -10.307405     -3.801875      4.143801
  C     -11.332651     -3.070914      4.742994
  C     -11.203690     -2.641131      6.065984
  C     -10.044606     -2.955931      6.775799
  C      -9.018325     -3.690690      6.172819
  C      -3.644935     -5.982305      8.089268
  N      -3.320612     -4.618824      7.676049
  C      -2.239832     -4.492777      6.681389
  C      -0.867035     -4.848171      7.306841
  C      -0.488909     -3.917409      8.424562
  C      -0.551240     -4.316500      9.765405
  C      -0.231147     -3.431288     10.795455
  C       0.159630     -2.122039     10.500387
  C       0.232394     -1.711773      9.167197
  C      -0.086565     -2.602072      8.141820
  H       0.527249     -3.576320      1.842714
  H       1.293676     -2.963481      3.326186
  H       0.769838     -1.825970      2.079335
  H      -0.898317     -3.458493      3.880554
  H      -2.668034     -1.796371      3.122159
  H      -1.163955     -2.358609      0.527482
  H      -1.243486     -0.824520      1.394857
  H      -3.721983      0.016667      1.973260
  H      -5.888089      0.507529      0.872166
  H      -6.507283     -0.653591     -1.244435
  H      -4.931969     -2.303871     -2.249708
  H      -2.769828     -2.797769     -1.135238
  H      -7.363858     -7.432541      7.115818
  H      -8.639425     -6.597393      6.213988
  H      -7.485598     -7.652785      5.351921
  H      -5.752188     -6.003982      6.309594
  H      -6.447358     -3.915990      5.134546
  H      -7.874631     -4.443235      3.153007
  H      -8.406284     -5.925639      3.934618
  H     -10.411929     -4.126986      3.106090
  H     -12.234032     -2.831179      4.174734
  H     -12.002234     -2.065529      6.537895
  H      -9.935252     -2.629755      7.810863
  H      -8.122165     -3.962206      6.738836
  H      -2.861671     -6.379797      8.751056
  H      -3.772869     -6.691988      7.247986
  H      -4.581453     -5.960320      8.661183
  H      -4.152608     -4.235084      7.210580
  H      -2.192368     -3.412383      6.462425
  H      -0.117406     -4.781718      6.502068
  H      -0.855601     -5.889196      7.663006
  H      -0.858155     -5.337826     10.003503
  H      -0.287930     -3.763709     11.832899
  H       0.409090     -1.427172     11.303756
  H       0.545737     -0.693850      8.924915
  H      -0.019111     -2.273728      7.101631
  N      -4.329151     -2.387783      4.907055
  H      -5.056053     -2.414297      5.629241
  H      -4.679126     -1.756599      4.177807
  H      -3.519366     -1.892780      5.340310
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.732840033320
  N      -2.747051     -3.732953      2.448848
  C      -2.344876     -4.722204      1.446530
  C      -2.114213     -6.080217      2.111999
  N      -3.193209     -6.367562      3.097629
  C      -4.423578     -6.878169      2.441064
  C      -5.632126     -6.663186      3.344123
  N      -5.579238     -5.310844      3.899841
  Mo     -3.752822     -4.481084      4.015388
  N      -2.516406     -5.158158      5.411029
  C      -1.868393     -6.460227      5.175252
  C      -2.711708     -7.259800      4.189138
  H      -1.766767     -7.066952      6.093042
  H      -0.833179     -6.345559      4.787857
  H      -3.602228     -7.638842      4.711139
  H      -2.153467     -8.124912      3.782492
  H      -6.545283     -6.836432      2.740549
  H      -5.642410     -7.434318      4.141461
  H      -4.552714     -6.298432      1.516006
  H      -4.314941     -7.947376      2.170689
  H      -1.407156     -4.449959      0.928288
  H      -3.112976     -4.816411      0.654245
  H      -1.166464     -6.052592      2.668968
  H      -2.048065     -6.896532      1.367477
  C       0.521639     -2.835477      2.523518
  N      -0.710840     -2.633084      3.288274
  C      -1.993384     -2.496171      2.538434
  C      -1.796637     -1.753802      1.199285
  C      -3.115957     -1.422174      0.556724
  C      -3.974534     -0.472336      1.130726
  C      -5.214834     -0.185358      0.560202
  C      -5.621399     -0.844541     -0.601151
  C      -4.772872     -1.785358     -1.187653
  C      -3.533052     -2.068047     -0.611635
  C      -7.584602     -6.918103      6.141082
  N      -6.711477     -5.752035      6.059301
  C      -6.665686     -4.955625      4.809127
  C      -8.034565     -4.903206      4.108863
  C      -9.120831     -4.118944      4.812036
  C     -10.280537     -3.770849      4.100253
  C     -11.304530     -3.036168      4.698135
  C     -11.187171     -2.628414      6.029291
  C     -10.041209     -2.967772      6.748562
  C      -9.015983     -3.705052      6.146386
  C      -3.656391     -6.034795      8.066306
  N      -3.336653     -4.660580      7.691698
  C      -2.260167     -4.502735      6.699395
  C      -0.881217     -4.835782      7.320104
  C      -0.503443     -3.884883      8.419295
  C      -0.596580     -4.244605      9.769501
  C      -0.273776     -3.336926     10.779368
  C       0.149571     -2.044967     10.454379
  C       0.250164     -1.673138      9.111594
  C      -0.072188     -2.585744      8.106479
  H       0.496591     -3.672171      1.796772
  H       1.334447     -3.041940      3.233916
  H       0.797468     -1.923909      1.975980
  H      -0.848185     -3.461814      3.873885
  H      -2.620452     -1.825331      3.147783
  H      -1.187329     -2.350656      0.506514
  H      -1.233269     -0.829632      1.401495
  H      -3.659154      0.055560      2.032571
  H      -5.866610      0.559889      1.019930
  H      -6.591051     -0.620784     -1.048965
  H      -5.078678     -2.301467     -2.098249
  H      -2.875078     -2.807559     -1.073416
  H      -7.366188     -7.440890      7.084672
  H      -8.638118     -6.599012      6.182143
  H      -7.483292     -7.654022      5.319226
  H      -5.749483     -6.010366      6.288168
  H      -6.439424     -3.920288      5.117863
  H      -7.857148     -4.451074      3.120879
  H      -8.396099     -5.926164      3.911116
  H     -10.375512     -4.078541      3.056217
  H     -12.195475     -2.776291      4.122513
  H     -11.985016     -2.050744      6.500182
  H      -9.940004     -2.658391      7.789864
  H      -8.129142     -3.992986      6.717975
  H      -2.857319     -6.459150      8.692665
  H      -3.808824     -6.716090      7.203044
  H      -4.577273     -6.031391      8.665578
  H      -4.169552     -4.260431      7.252288
  H      -2.238567     -3.419929      6.491726
  H      -0.137179     -4.774494      6.511644
  H      -0.860783     -5.870082      7.690353
  H      -0.931167     -5.251460     10.031862
  H      -0.354280     -3.638645     11.825215
  H       0.402048     -1.333527     11.242000
  H       0.588177     -0.669343      8.844905
  H       0.017114     -2.288570      7.057736
  N      -4.338406     -2.396193      4.904298
  H      -5.070170     -2.438510      5.621572
  H      -4.691959     -1.764745      4.176577
  H      -3.539092     -1.894952      5.346253
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.733694477761
  N      -2.711356     -3.753881      2.445742
  C      -2.309165     -4.746896      1.445553
  C      -2.085216     -6.101251      2.119723
  N      -3.170153     -6.377768      3.102229
  C      -4.396258     -6.889412      2.436959
  C      -5.611640     -6.667922      3.328758
  N      -5.558501     -5.314181      3.884149
  Mo     -3.731792     -4.487004      4.003745
  N      -2.523878     -5.162524      5.422041
  C      -1.869364     -6.463479      5.195495
  C      -2.698492     -7.267535      4.200157
  H      -1.775234     -7.067519      6.115903
  H      -0.831045     -6.347537      4.816658
  H      -3.595413     -7.646411      4.711397
  H      -2.135921     -8.132135      3.799716
  H      -6.519016     -6.839750      2.716957
  H      -5.631954     -7.437710      4.126937
  H      -4.514933     -6.310291      1.510068
  H      -4.288343     -7.959107      2.169058
  H      -1.371402     -4.477918      0.928633
  H      -3.075150     -4.841924      0.651351
  H      -1.140186     -6.070316      2.681037
  H      -2.017777     -6.924100      1.382910
  C       0.550615     -2.914447      2.448445
  N      -0.649182     -2.661122      3.251460
  C      -1.950926     -2.520789      2.535982
  C      -1.795793     -1.761096      1.199145
  C      -3.139907     -1.415747      0.619757
  C      -3.953548     -0.447511      1.227396
  C      -5.221796     -0.153764      0.724064
  C      -5.701291     -0.824263     -0.402810
  C      -4.897782     -1.782754     -1.022945
  C      -3.630183     -2.072260     -0.514300
  C      -7.585179     -6.924890      6.100858
  N      -6.707157     -5.763384      6.027324
  C      -6.654529     -4.960073      4.782512
  C      -8.017938     -4.899985      4.071082
  C      -9.101324     -4.106207      4.768271
  C     -10.246531     -3.730089      4.046579
  C     -11.268759     -2.992335      4.644180
  C     -11.164079     -2.608641      5.984279
  C     -10.031487     -2.973341      6.712774
  C      -9.008284     -3.713992      6.111311
  C      -3.668128     -6.080537      8.044844
  N      -3.353761     -4.696405      7.708400
  C      -2.282760     -4.508200      6.714642
  C      -0.898339     -4.817786      7.328716
  C      -0.523858     -3.846701      8.412294
  C      -0.643583     -4.172133      9.769355
  C      -0.320064     -3.244410     10.762009
  C       0.128737     -1.967783     10.412571
  C       0.252368     -1.629132      9.062578
  C      -0.070854     -2.561313      8.074640
  H       0.479707     -3.769017      1.744907
  H       1.386218     -3.120722      3.133281
  H       0.825021     -2.022929      1.867081
  H      -0.788582     -3.469487      3.865597
  H      -2.557506     -1.854988      3.170980
  H      -1.220295     -2.355235      0.475754
  H      -1.216870     -0.844922      1.395552
  H      -3.581061      0.088198      2.103014
  H      -5.837674      0.605956      1.208687
  H      -6.691955     -0.594400     -0.798546
  H      -5.260603     -2.306638     -1.907593
  H      -3.007976     -2.825934     -1.001785
  H      -7.374511     -7.454368      7.041943
  H      -8.637896     -6.603310      6.138522
  H      -7.484477     -7.657605      5.275779
  H      -5.746947     -6.022707      6.261465
  H      -6.431785     -3.926546      5.100072
  H      -7.830286     -4.452789      3.082867
  H      -8.386267     -5.920428      3.874322
  H     -10.331963     -4.019268      2.995951
  H     -12.148893     -2.712215      4.061942
  H     -11.961448     -2.030289      6.454768
  H      -9.938918     -2.682407      7.760990
  H      -8.133214     -4.021122      6.690712
  H      -2.852668     -6.528621      8.631601
  H      -3.847633     -6.731940      7.162778
  H      -4.571926     -6.098293      8.671375
  H      -4.193408     -4.272667      7.302832
  H      -2.288295     -3.423787      6.516933
  H      -0.159323     -4.760698      6.514518
  H      -0.869481     -5.846880      7.713714
  H      -1.001087     -5.165864     10.050800
  H      -0.419991     -3.519137     11.813836
  H       0.382981     -1.241969     11.187085
  H       0.608588     -0.637202      8.776211
  H       0.035030     -2.291899      7.019481
  N      -4.335899     -2.405316      4.889344
  H      -5.072466     -2.457109      5.600763
  H      -4.693119     -1.776092      4.161348
  H      -3.547483     -1.897179      5.338211
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.734476389810
  N      -2.676510     -3.780422      2.436811
  C      -2.287875     -4.780905      1.437370
  C      -2.062412     -6.129001      2.122010
  N      -3.148041     -6.393666      3.106807
  C      -4.371416     -6.910125      2.439146
  C      -5.590559     -6.677239      3.321533
  N      -5.537423     -5.318700      3.868241
  Mo     -3.708595     -4.495634      3.989719
  N      -2.532466     -5.168442      5.431021
  C      -1.867427     -6.466467      5.213764
  C      -2.682273     -7.277615      4.212336
  H      -1.779048     -7.065731      6.137389
  H      -0.828142     -6.343552      4.840992
  H      -3.584043     -7.657630      4.714300
  H      -2.113641     -8.141003      3.818883
  H      -6.494345     -6.851802      2.705847
  H      -5.617256     -7.440718      4.125241
  H      -4.481536     -6.336901      1.507585
  H      -4.264904     -7.981878      2.180000
  H      -1.358340     -4.516029      0.906664
  H      -3.064201     -4.877541      0.653253
  H      -1.117286     -6.090361      2.682556
  H      -1.996905     -6.960618      1.395153
  C       0.585969     -3.004989      2.373243
  N      -0.581946     -2.701158      3.204675
  C      -1.902174     -2.553740      2.523919
  C      -1.790817     -1.777733      1.190978
  C      -3.158176     -1.403155      0.692114
  C      -3.908675     -0.417297      1.349856
  C      -5.205469     -0.106401      0.938526
  C      -5.777065     -0.776923     -0.146150
  C      -5.035718     -1.750044     -0.818142
  C      -3.738786     -2.056461     -0.401540
  C      -7.580692     -6.927123      6.071825
  N      -6.698756     -5.769273      5.997751
  C      -6.643555     -4.965929      4.754259
  C      -8.000400     -4.909525      4.031425
  C      -9.085596     -4.106834      4.715127
  C     -10.214710     -3.711883      3.978009
  C     -11.239327     -2.970137      4.566814
  C     -11.153861     -2.601006      5.913089
  C     -10.035938     -2.982320      6.656346
  C      -9.010439     -3.726919      6.063944
  C      -3.689312     -6.109490      8.021266
  N      -3.374207     -4.719101      7.718130
  C      -2.306288     -4.509454      6.724915
  C      -0.918615     -4.800027      7.339608
  C      -0.543244     -3.804471      8.400689
  C      -0.690427     -4.089708      9.764612
  C      -0.365890     -3.139697     10.735982
  C       0.110166     -1.882125     10.357824
  C       0.259226     -1.582988      9.000238
  C      -0.065068     -2.536997      8.033471
  H       0.477881     -3.878835      1.698335
  H       1.441647     -3.204654      3.036489
  H       0.854462     -2.135130      1.756671
  H      -0.725888     -3.484287      3.850742
  H      -2.482190     -1.890696      3.186285
  H      -1.262741     -2.372413      0.432697
  H      -1.186136     -0.876096      1.377264
  H      -3.465139      0.115646      2.194435
  H      -5.772310      0.665180      1.462266
  H      -6.791422     -0.535620     -0.469468
  H      -5.471148     -2.274245     -1.670720
  H      -3.166645     -2.823335     -0.927798
  H      -7.377534     -7.456208      7.014246
  H      -8.633288     -6.604534      6.103577
  H      -7.479259     -7.662108      5.248388
  H      -5.739674     -6.029325      6.236684
  H      -6.429968     -3.929887      5.072462
  H      -7.802993     -4.469832      3.041727
  H      -8.370446     -5.929416      3.837488
  H     -10.285680     -3.989398      2.922640
  H     -12.107183     -2.675696      3.973059
  H     -11.954188     -2.020730      6.376324
  H      -9.956970     -2.702009      7.709279
  H      -8.149093     -4.046233      6.655537
  H      -2.859938     -6.580499      8.571007
  H      -3.898517     -6.732764      7.125018
  H      -4.576810     -6.142842      8.669088
  H      -4.216148     -4.279854      7.341451
  H      -2.331664     -3.425344      6.530330
  H      -0.181986     -4.758175      6.523411
  H      -0.889148     -5.819625      7.747606
  H      -1.071678     -5.067831     10.067163
  H      -0.486366     -3.382783     11.794088
  H       0.366610     -1.140117     11.116305
  H       0.635203     -0.605581      8.691776
  H       0.058762     -2.300652      6.971885
  N      -4.321933     -2.412819      4.862929
  H      -5.063801     -2.466608      5.569587
  H      -4.680714     -1.786998      4.131692
  H      -3.543381     -1.898245      5.316310
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.735112350219
  N      -2.646158     -3.805922      2.428555
  C      -2.277240     -4.812354      1.428172
  C      -2.046342     -6.155211      2.119246
  N      -3.130219     -6.411417      3.107983
  C      -4.353060     -6.932993      2.443428
  C      -5.572016     -6.691486      3.322856
  N      -5.519422     -5.328787      3.859385
  Mo     -3.688723     -4.506999      3.977475
  N      -2.533990     -5.177401      5.431663
  C      -1.859627     -6.472286      5.220910
  C      -2.666283     -7.289760      4.219215
  H      -1.772611     -7.066883      6.147094
  H      -0.821337     -6.340706      4.849934
  H      -3.569377     -7.671765      4.717158
  H      -2.092443     -8.151926      3.830703
  H      -6.476077     -6.869872      2.708920
  H      -5.599162     -7.448539      4.132392
  H      -4.460582     -6.367230      1.507375
  H      -4.246966     -8.006926      2.193742
  H      -1.358338     -4.551253      0.878558
  H      -3.068736     -4.908979      0.659335
  H      -1.099543     -6.109817      2.676250
  H      -1.984062     -6.993327      1.399970
  C       0.614948     -3.093844      2.293086
  N      -0.520157     -2.743291      3.149151
  C      -1.858390     -2.586187      2.508235
  C      -1.787691     -1.796270      1.181513
  C      -3.172931     -1.391259      0.758622
  C      -3.857646     -0.385804      1.458405
  C      -5.173930     -0.054750      1.136356
  C      -5.831016     -0.723127      0.098479
  C      -5.155141     -1.712748     -0.617706
  C      -3.838442     -2.040276     -0.289586
  C      -7.579070     -6.932398      6.054044
  N      -6.691245     -5.778935      5.979201
  C      -6.630856     -4.975502      4.736943
  C      -7.981697     -4.919267      4.004561
  C      -9.066740     -4.105282      4.673463
  C     -10.177704     -3.691289      3.919732
  C     -11.202576     -2.940697      4.496171
  C     -11.135806     -2.580715      5.846004
  C     -10.034774     -2.979874      6.605345
  C      -9.009415     -3.734436      6.025951
  C      -3.689836     -6.153403      7.997928
  N      -3.382380     -4.754707      7.726306
  C      -2.323509     -4.517353      6.727496
  C      -0.927243     -4.778746      7.340329
  C      -0.566236     -3.760328      8.384945
  C      -0.741254     -4.014837      9.751367
  C      -0.435763     -3.042893     10.706890
  C       0.047905     -1.793995     10.310150
  C       0.224288     -1.525433      8.949723
  C      -0.080270     -2.501274      7.998656
  H       0.474955     -3.989083      1.653630
  H       1.490769     -3.280283      2.934588
  H       0.870600     -2.247987      1.637659
  H      -0.662674     -3.498707      3.828822
  H      -2.411742     -1.927655      3.197856
  H      -1.307261     -2.394134      0.393732
  H      -1.157541     -0.908351      1.352415
  H      -3.346503      0.145505      2.267126
  H      -5.688702      0.730906      1.692686
  H      -6.860493     -0.467068     -0.155132
  H      -5.657141     -2.235208     -1.434825
  H      -3.318838     -2.821661     -0.848815
  H      -7.381562     -7.460635      6.997664
  H      -8.630550     -6.606361      6.082122
  H      -7.479380     -7.669387      5.232221
  H      -5.734583     -6.041891      6.222870
  H      -6.421336     -3.937553      5.054007
  H      -7.774156     -4.486040      3.013787
  H      -8.356178     -5.937960      3.812476
  H     -10.234169     -3.961132      2.861512
  H     -12.056563     -2.631860      3.889955
  H     -11.936750     -1.993379      6.299108
  H      -9.969908     -2.705974      7.660870
  H      -8.162160     -4.067100      6.630039
  H      -2.847546     -6.637997      8.512293
  H      -3.918375     -6.750824      7.090616
  H      -4.562426     -6.208007      8.664393
  H      -4.231744     -4.301740      7.379983
  H      -2.374246     -3.434099      6.536025
  H      -0.194112     -4.738478      6.519995
  H      -0.882198     -5.790889      7.766112
  H      -1.129681     -4.985584     10.066670
  H      -0.577104     -3.261630     11.767246
  H       0.289811     -1.035181     11.056780
  H       0.605736     -0.554489      8.627750
  H       0.063194     -2.289838      6.934732
  N      -4.303215     -2.422791      4.838061
  H      -5.046181     -2.476097      5.543082
  H      -4.664352     -1.801000      4.104783
  H      -3.530656     -1.903084      5.290708
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.735623974234
  N      -2.629703     -3.817404      2.425254
  C      -2.284619     -4.825489      1.420141
  C      -2.037502     -6.164445      2.111915
  N      -3.115460     -6.421215      3.107439
  C      -4.339247     -6.951173      2.450637
  C      -5.556164     -6.707098      3.331557
  N      -5.507734     -5.340300      3.856880
  Mo     -3.677011     -4.514246      3.973205
  N      -2.538862     -5.188133      5.436798
  C      -1.846744     -6.473168      5.221347
  C      -2.644924     -7.296387      4.219476
  H      -1.749835     -7.069257      6.145357
  H      -0.812260     -6.321627      4.848060
  H      -3.544241     -7.689542      4.715422
  H      -2.060868     -8.151690      3.830544
  H      -6.462651     -6.891803      2.722617
  H      -5.578676     -7.458310      4.146978
  H      -4.451894     -6.394228      1.510125
  H      -4.229590     -8.027155      2.210446
  H      -1.381926     -4.563791      0.844031
  H      -3.097533     -4.924410      0.674033
  H      -1.086846     -6.110103      2.661783
  H      -1.976609     -7.005679      1.396446
  C       0.628554     -3.167154      2.229865
  N      -0.478004     -2.772628      3.103182
  C      -1.830448     -2.604908      2.500887
  C      -1.788832     -1.799222      1.184530
  C      -3.184222     -1.370267      0.812198
  C      -3.820411     -0.344725      1.531510
  C      -5.145995      0.001641      1.269597
  C      -5.861528     -0.670069      0.272213
  C      -5.234735     -1.677996     -0.464715
  C      -3.908751     -2.021947     -0.195655
  C      -7.578421     -6.933775      6.055761
  N      -6.686723     -5.783348      5.974259
  C      -6.622625     -4.985549      4.728512
  C      -7.969717     -4.937788      3.989290
  C      -9.056254     -4.111906      4.639235
  C     -10.149361     -3.686447      3.866422
  C     -11.175426     -2.925002      4.425019
  C     -11.127757     -2.565239      5.775728
  C     -10.043601     -2.974912      6.553427
  C      -9.017256     -3.740689      5.992001
  C      -3.690872     -6.192990      7.989846
  N      -3.386795     -4.790022      7.740514
  C      -2.338412     -4.531267      6.735223
  C      -0.934732     -4.773772      7.348448
  C      -0.579781     -3.734578      8.373388
  C      -0.782297     -3.956170      9.741990
  C      -0.487702     -2.965307     10.679819
  C       0.012375     -1.729544     10.263005
  C       0.216544     -1.493969      8.900367
  C      -0.076995     -2.488679      7.966985
  H       0.466145     -4.087311      1.632902
  H       1.522382     -3.332124      2.851908
  H       0.866903     -2.349195      1.532904
  H      -0.615796     -3.501097      3.813584
  H      -2.362274     -1.955545      3.216360
  H      -1.342920     -2.399362      0.377019
  H      -1.140937     -0.921306      1.343633
  H      -3.264180      0.189097      2.309470
  H      -5.621530      0.802487      1.840967
  H      -6.898503     -0.403276      0.066244
  H      -5.782316     -2.204164     -1.250489
  H      -3.429505     -2.819788     -0.769130
  H      -7.384342     -7.453921      7.004595
  H      -8.629168     -6.605151      6.078167
  H      -7.478378     -7.677391      5.240208
  H      -5.731588     -6.048994      6.219783
  H      -6.417855     -3.944120      5.037871
  H      -7.756188     -4.516785      2.994391
  H      -8.345719     -5.957978      3.807194
  H     -10.190634     -3.956086      2.807455
  H     -12.015589     -2.607389      3.804249
  H     -11.929547     -1.968980      6.214817
  H      -9.993662     -2.699946      7.609424
  H      -8.181751     -4.078861      6.608972
  H      -2.836632     -6.690367      8.470461
  H      -3.941807     -6.769630      7.076531
  H      -4.546494     -6.260609      8.675882
  H      -4.239232     -4.328109      7.419982
  H      -2.406343     -3.448425      6.546133
  H      -0.203807     -4.743946      6.526194
  H      -0.882239     -5.777239      7.793926
  H      -1.183353     -4.916641     10.071144
  H      -0.650251     -3.158242     11.742114
  H       0.245772     -0.955867     10.995965
  H       0.611026     -0.533533      8.564097
  H       0.087882     -2.303245      6.901598
  N      -4.292127     -2.433352      4.826490
  H      -5.035637     -2.490050      5.529536
  H      -4.655355     -1.814226      4.092491
  H      -3.525223     -1.909945      5.279301
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.736042434609
  N      -2.619416     -3.826168      2.431500
  C      -2.300145     -4.833799      1.418187
  C      -2.038333     -6.172572      2.104266
  N      -3.108574     -6.434534      3.107838
  C      -4.334653     -6.972611      2.461844
  C      -5.547676     -6.727690      3.347826
  N      -5.504408     -5.357066      3.862381
  Mo     -3.673483     -4.525537      3.976616
  N      -2.534185     -5.199793      5.437812
  C      -1.830043     -6.478010      5.215669
  C      -2.627178     -7.306848      4.218401
  H      -1.719070     -7.074139      6.138088
  H      -0.801192     -6.310889      4.834648
  H      -3.520262     -7.708361      4.718694
  H      -2.037097     -8.157171      3.826982
  H      -6.457328     -6.920464      2.746082
  H      -5.562586     -7.473636      4.168423
  H      -4.456516     -6.425077      1.517147
  H      -4.221354     -8.050068      2.230178
  H      -1.413903     -4.572244      0.816115
  H      -3.133970     -4.932442      0.695898
  H      -1.083927     -6.112414      2.646736
  H      -1.978338     -7.013102      1.387865
  C       0.636408     -3.215524      2.188381
  N      -0.450770     -2.796158      3.071473
  C      -1.812604     -2.618778      2.501817
  C      -1.792798     -1.800241      1.194253
  C      -3.192326     -1.354878      0.856858
  C      -3.798143     -0.319370      1.588670
  C      -5.129340      0.035288      1.367524
  C      -5.880525     -0.636977      0.398067
  C      -5.283858     -1.653519     -0.352275
  C      -3.952366     -2.006771     -0.122665
  C      -7.593859     -6.938475      6.056011
  N      -6.695778     -5.792295      5.976757
  C      -6.620794     -4.996939      4.729738
  C      -7.964102     -4.946749      3.981681
  C      -9.050602     -4.106884      4.614229
  C     -10.124940     -3.667341      3.823345
  C     -11.149567     -2.890793      4.363729
  C     -11.118983     -2.529704      5.714140
  C     -10.053585     -2.953776      6.509781
  C      -9.028794     -3.735034      5.966674
  C      -3.652621     -6.246238      7.983244
  N      -3.368905     -4.835220      7.753249
  C      -2.338028     -4.547528      6.736579
  C      -0.922173     -4.759929      7.338725
  C      -0.583184     -3.707256      8.353964
  C      -0.811281     -3.912606      9.720937
  C      -0.541560     -2.909030     10.651735
  C      -0.040176     -1.675280     10.229134
  C       0.191232     -1.456245      8.868645
  C      -0.077495     -2.463931      7.942053
  H       0.467894     -4.155565      1.625449
  H       1.542917     -3.355416      2.795840
  H       0.855049     -2.421016      1.460039
  H      -0.580066     -3.500901      3.805161
  H      -2.328503     -1.979668      3.237806
  H      -1.372298     -2.399070      0.372507
  H      -1.133981     -0.929906      1.343142
  H      -3.216181      0.213106      2.346435
  H      -5.580684      0.842735      1.949130
  H      -6.923017     -0.365434      0.225523
  H      -5.859020     -2.181575     -1.116094
  H      -3.498323     -2.813352     -0.704002
  H      -7.406429     -7.455945      7.008245
  H      -8.643162     -6.603806      6.071752
  H      -7.492548     -7.684540      5.242959
  H      -5.743059     -6.063401      6.226823
  H      -6.413455     -3.955287      5.035880
  H      -7.741234     -4.534991      2.984747
  H      -8.345823     -5.965746      3.804708
  H     -10.152125     -3.937606      2.764459
  H     -11.974744     -2.561977      3.728727
  H     -11.919018     -1.920635      6.139125
  H     -10.017858     -2.677042      7.565533
  H      -8.205536     -4.081242      6.595900
  H      -2.785813     -6.742667      8.439978
  H      -3.908900     -6.808458      7.062938
  H      -4.496039     -6.334940      8.682755
  H      -4.231189     -4.375082      7.452498
  H      -2.432137     -3.466258      6.553307
  H      -0.198230     -4.724759      6.509716
  H      -0.847183     -5.758075      7.793442
  H      -1.213221     -4.871616     10.052854
  H      -0.724624     -3.089547     11.712423
  H       0.172865     -0.890566     10.956379
  H       0.587907     -0.497516      8.529710
  H       0.108501     -2.290167      6.878506
  N      -4.281926     -2.448430      4.820065
  H      -5.024698     -2.501342      5.524519
  H      -4.645166     -1.831265      4.083654
  H      -3.515633     -1.923709      5.269493
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.736382421868
  N      -2.611623     -3.830956      2.429858
  C      -2.316703     -4.838583      1.410807
  C      -2.036463     -6.175596      2.092315
  N      -3.095873     -6.444430      3.106324
  C      -4.323557     -6.996652      2.474715
  C      -5.533008     -6.750623      3.364687
  N      -5.497090     -5.373791      3.862001
  Mo     -3.668896     -4.532897      3.976674
  N      -2.535229     -5.208461      5.444676
  C      -1.808360     -6.472106      5.209412
  C      -2.597317     -7.310518      4.214468
  H      -1.675358     -7.071933      6.126886
  H      -0.786862     -6.279808      4.820967
  H      -3.481062     -7.728513      4.718041
  H      -1.994932     -8.150553      3.819405
  H      -6.445016     -6.955891      2.769986
  H      -5.539919     -7.488119      4.193841
  H      -4.458213     -6.463762      1.523045
  H      -4.203401     -8.076188      2.255868
  H      -1.449060     -4.576042      0.781891
  H      -3.170706     -4.942920      0.713740
  H      -1.077500     -6.108618      2.625981
  H      -1.976867     -7.015613      1.374691
  C       0.634925     -3.273663      2.137385
  N      -0.426373     -2.813848      3.030932
  C      -1.797607     -2.629442      2.496198
  C      -1.801093     -1.795753      1.197965
  C      -3.202048     -1.330679      0.898648
  C      -3.770790     -0.280726      1.637967
  C      -5.105154      0.087022      1.457958
  C      -5.896577     -0.587184      0.523766
  C      -5.337112     -1.618769     -0.233570
  C      -4.002413     -1.985076     -0.044753
  C      -7.596296     -6.928745      6.070707
  N      -6.696904     -5.783505      5.981450
  C      -6.616140     -5.004224      4.723327
  C      -7.958453     -4.969063      3.970589
  C      -9.045171     -4.118339      4.585976
  C     -10.101125     -3.664989      3.778229
  C     -11.123443     -2.874791      4.302257
  C     -11.108210     -2.514012      5.652742
  C     -10.062033     -2.953556      6.465666
  C      -9.039703     -3.748371      5.938796
  C      -3.653259     -6.285483      7.972771
  N      -3.367277     -4.872383      7.762270
  C      -2.344789     -4.563574      6.746843
  C      -0.925243     -4.761547      7.351156
  C      -0.590606     -3.693082      8.351335
  C      -0.850908     -3.866525      9.717647
  C      -0.590730     -2.847248     10.633349
  C      -0.066731     -1.627863     10.195893
  C       0.196714     -1.440499      8.836938
  C      -0.062534     -2.464204      7.925364
  H       0.456458     -4.242276      1.629015
  H       1.559923     -3.378007      2.723652
  H       0.827083     -2.517276      1.362052
  H      -0.543124     -3.489847      3.792809
  H      -2.296969     -2.002770      3.253896
  H      -1.410190     -2.391710      0.360270
  H      -1.128944     -0.934646      1.334625
  H      -3.157859      0.252451      2.369073
  H      -5.526652      0.906432      2.043925
  H      -6.941392     -0.305827      0.384658
  H      -5.943432     -2.149526     -0.969607
  H      -3.577415     -2.804245     -0.629217
  H      -7.411936     -7.431571      7.031292
  H      -8.644797     -6.592837      6.076974
  H      -7.489958     -7.685718      5.268597
  H      -5.746151     -6.059718      6.232039
  H      -6.412078     -3.958429      5.014676
  H      -7.735134     -4.574731      2.967216
  H      -8.338675     -5.991761      3.811984
  H     -10.114842     -3.934581      2.718949
  H     -11.933599     -2.534371      3.653925
  H     -11.905498     -1.893392      6.065266
  H     -10.039910     -2.677288      7.521649
  H      -8.227977     -4.104971      6.580095
  H      -2.779692     -6.792648      8.407387
  H      -3.929339     -6.832262      7.048544
  H      -4.484163     -6.379892      8.683274
  H      -4.231444     -4.410057      7.476154
  H      -2.451577     -3.480805      6.570479
  H      -0.201462     -4.734509      6.522662
  H      -0.847707     -5.755106      7.819724
  H      -1.270540     -4.814045     10.060005
  H      -0.799034     -3.003418     11.693296
  H       0.137724     -0.829753     10.910872
  H       0.611657     -0.493464      8.487711
  H       0.148473     -2.313032      6.863291
  N      -4.277128     -2.454381      4.805192
  H      -5.026518     -2.504664      5.504047
  H      -4.632340     -1.838770      4.062029
  H      -3.515593     -1.929373      5.259121
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.736686993380
  N      -2.605931     -3.835153      2.442715
  C      -2.323797     -4.840953      1.417817
  C      -2.037223     -6.179616      2.093248
  N      -3.090875     -6.453474      3.111818
  C      -4.317967     -7.013401      2.486829
  C      -5.526221     -6.767547      3.378679
  N      -5.495418     -5.387554      3.867272
  Mo     -3.670158     -4.540377      3.986054
  N      -2.534564     -5.215013      5.453601
  C      -1.797038     -6.471610      5.210839
  C      -2.582189     -7.316408      4.217487
  H      -1.650652     -7.071733      6.126297
  H      -0.779988     -6.268463      4.816256
  H      -3.460550     -7.741817      4.724223
  H      -1.975195     -8.151694      3.819834
  H      -6.438149     -6.980953      2.787004
  H      -5.528790     -7.500524      4.212037
  H      -4.459400     -6.488113      1.532104
  H      -4.193611     -8.093270      2.273210
  H      -1.464623     -4.578188      0.778055
  H      -3.186431     -4.946557      0.732015
  H      -1.076704     -6.112325      2.624067
  H      -1.977469     -7.017001      1.372345
  C       0.629902     -3.308464      2.111537
  N      -0.410220     -2.823114      3.015479
  C      -1.788367     -2.636301      2.504933
  C      -1.813488     -1.795249      1.210325
  C      -3.217502     -1.321883      0.943410
  C      -3.759701     -0.261773      1.686545
  C      -5.095852      0.114317      1.536722
  C      -5.915521     -0.562997      0.631084
  C      -5.383279     -1.606732     -0.128299
  C      -4.047121     -1.981183      0.030160
  C      -7.613260     -6.929271      6.065766
  N      -6.712144     -5.784134      5.982278
  C      -6.619227     -5.010772      4.720075
  C      -7.956524     -4.974068      3.953747
  C      -9.046918     -4.112460      4.549952
  C     -10.084106     -3.649880      3.723236
  C     -11.110052     -2.851301      4.228580
  C     -11.117196     -2.491681      5.579420
  C     -10.089923     -2.939346      6.411006
  C      -9.063713     -3.741615      5.902352
  C      -3.616297     -6.330144      7.974009
  N      -3.351297     -4.911017      7.780357
  C      -2.344852     -4.576961      6.757763
  C      -0.915662     -4.753547      7.344888
  C      -0.582656     -3.675701      8.335577
  C      -0.852107     -3.834109      9.702076
  C      -0.595727     -2.805675     10.608445
  C      -0.065920     -1.591458     10.161296
  C       0.207108     -1.419042      8.802714
  C      -0.048887     -2.452138      7.900165
  H       0.444771     -4.296566      1.645288
  H       1.571138     -3.384831      2.676357
  H       0.796476     -2.581858      1.302518
  H      -0.512492     -3.478065      3.797288
  H      -2.274910     -2.015521      3.275427
  H      -1.445106     -2.388760      0.360751
  H      -1.133192     -0.938692      1.335506
  H      -3.123602      0.273682      2.395132
  H      -5.496647      0.942700      2.123971
  H      -6.961140     -0.274509      0.515902
  H      -6.012148     -2.140555     -0.841641
  H      -3.641794     -2.809222     -0.555016
  H      -7.437200     -7.429232      7.029725
  H      -8.661603     -6.592706      6.061262
  H      -7.498720     -7.688143      5.266699
  H      -5.764061     -6.065748      6.239281
  H      -6.413713     -3.965207      5.009465
  H      -7.722506     -4.590777      2.948334
  H      -8.339182     -5.996979      3.802916
  H     -10.079748     -3.919077      2.663828
  H     -11.904890     -2.503710      3.565276
  H     -11.916852     -1.864510      5.977895
  H     -10.085650     -2.662886      7.467252
  H      -8.264356     -4.100140      6.555604
  H      -2.730473     -6.833199      8.388098
  H      -3.898570     -6.866018      7.044685
  H      -4.435022     -6.445632      8.697680
  H      -4.224993     -4.455066      7.511842
  H      -2.473159     -3.495637      6.591267
  H      -0.201774     -4.722611      6.508059
  H      -0.821180     -5.743779      7.816584
  H      -1.276242     -4.777412     10.051698
  H      -0.811436     -2.950686     11.668262
  H       0.135240     -0.785813     10.868497
  H       0.627264     -0.476448      8.446200
  H       0.169815     -2.311186      6.838070
  N      -4.277440     -2.458452      4.801239
  H      -5.033170     -2.503317      5.492838
  H      -4.622388     -1.843138      4.053447
  H      -3.517745     -1.936344      5.260792
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.737036758083
  N      -2.597576     -3.846343      2.450919
  C      -2.325243     -4.851239      1.422135
  C      -2.032443     -6.190207      2.094693
  N      -3.079380     -6.467987      3.118619
  C      -4.304377     -7.039383      2.501113
  C      -5.513378     -6.792224      3.392370
  N      -5.489819     -5.407170      3.865246
  Mo     -3.669819     -4.552106      3.989587
  N      -2.532420     -5.218045      5.460629
  C      -1.780604     -6.465302      5.213601
  C      -2.558541     -7.322171      4.224139
  H      -1.620849     -7.062487      6.128687
  H      -0.768031     -6.252154      4.812734
  H      -3.430886     -7.754677      4.735443
  H      -1.945703     -8.152880      3.826583
  H      -6.423617     -7.019180      2.803344
  H      -5.510881     -7.516266      4.233495
  H      -4.451706     -6.524515      1.541756
  H      -4.174630     -8.119889      2.295468
  H      -1.472883     -4.588113      0.774448
  H      -3.194174     -4.960960      0.744790
  H      -1.070374     -6.121888      2.622792
  H      -1.972217     -7.025976      1.371760
  C       0.622399     -3.349846      2.073627
  N      -0.390670     -2.831812      2.989183
  C      -1.778054     -2.647836      2.506137
  C      -1.834362     -1.800444      1.214311
  C      -3.242639     -1.319025      0.995282
  C      -3.746526     -0.244263      1.742426
  C      -5.084306      0.142024      1.636602
  C      -5.944618     -0.542281      0.774842
  C      -5.451402     -1.603396      0.013901
  C      -4.113505     -1.986521      0.126819
  C      -7.632343     -6.926908      6.044041
  N      -6.729823     -5.781407      5.970426
  C      -6.619984     -5.017745      4.703396
  C      -7.950422     -4.977724      3.924544
  C      -9.036710     -4.103867      4.508591
  C     -10.052736     -3.617274      3.668872
  C     -11.074610     -2.807295      4.164524
  C     -11.098341     -2.460143      5.518417
  C     -10.092632     -2.931963      6.363417
  C      -9.070714     -3.745690      5.864552
  C      -3.590360     -6.375611      7.961592
  N      -3.345892     -4.949084      7.790665
  C      -2.349561     -4.585365      6.768804
  C      -0.915008     -4.739306      7.345019
  C      -0.587384     -3.651836      8.328056
  C      -0.866866     -3.793756      9.694711
  C      -0.614455     -2.754406     10.590903
  C      -0.077383     -1.546768     10.133780
  C       0.206744     -1.391415      8.775475
  C      -0.046452     -2.435144      7.882885
  H       0.431450     -4.362755      1.667271
  H       1.585811     -3.386353      2.605326
  H       0.749544     -2.665710      1.221405
  H      -0.472663     -3.458564      3.795875
  H      -2.248914     -2.029629      3.288212
  H      -1.496383     -2.390136      0.349689
  H      -1.144780     -0.949210      1.323808
  H      -3.077936      0.294655      2.417450
  H      -5.456203      0.982651      2.224990
  H      -6.991525     -0.245456      0.694470
  H      -6.113622     -2.143460     -0.664290
  H      -3.736653     -2.827712     -0.458095
  H      -7.470708     -7.424203      7.011989
  H      -8.680642     -6.590320      6.022571
  H      -7.505096     -7.687984      5.249055
  H      -5.785385     -6.067986      6.235655
  H      -6.411023     -3.972609      4.990766
  H      -7.706272     -4.606174      2.917738
  H      -8.338623     -5.999771      3.782747
  H     -10.034571     -3.876735      2.607085
  H     -11.852223     -2.440897      3.490940
  H     -11.894416     -1.823946      5.909583
  H     -10.101757     -2.665610      7.422154
  H      -8.286967     -4.121770      6.528297
  H      -2.695243     -6.872735      8.362512
  H      -3.872768     -6.899952      7.025058
  H      -4.402033     -6.515494      8.689851
  H      -4.228298     -4.501415      7.533795
  H      -2.501545     -3.505574      6.613082
  H      -0.207304     -4.701640      6.503051
  H      -0.805763     -5.726881      7.818768
  H      -1.296428     -4.731601     10.052582
  H      -0.838679     -2.886618     11.650804
  H       0.121046     -0.732723     10.833008
  H       0.633250     -0.454735      8.410503
  H       0.180882     -2.306360      6.820798
  N      -4.276115     -2.460658      4.777295
  H      -5.044992     -2.492277      5.454922
  H      -4.599686     -1.846694      4.018617
  H      -3.520453     -1.943182      5.248192
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.737338983034
  N      -2.594472     -3.855963      2.457807
  C      -2.328117     -4.858352      1.425263
  C      -2.030832     -6.198149      2.094894
  N      -3.071073     -6.478241      3.125207
  C      -4.294735     -7.057396      2.513102
  C      -5.504520     -6.808439      3.403488
  N      -5.484873     -5.419575      3.864015
  Mo     -3.668877     -4.561247      3.994777
  N      -2.532059     -5.221847      5.470150
  C      -1.768371     -6.460095      5.217599
  C      -2.540510     -7.325712      4.230523
  H      -1.598583     -7.056124      6.131284
  H      -0.759344     -6.238937      4.811320
  H      -3.408501     -7.763755      4.744962
  H      -1.922971     -8.152668      3.832627
  H      -6.413202     -7.045407      2.816483
  H      -5.498182     -7.524827      4.250935
  H      -4.444929     -6.548121      1.551376
  H      -4.161952     -8.138037      2.312001
  H      -1.480082     -4.593197      0.773117
  H      -3.200725     -4.970162      0.753133
  H      -1.065844     -6.131566      2.617639
  H      -1.974376     -7.031781      1.369670
  C       0.609907     -3.383708      2.045560
  N      -0.377820     -2.834729      2.970491
  C      -1.773469     -2.657409      2.509983
  C      -1.858450     -1.802917      1.222610
  C      -3.272026     -1.317847      1.048897
  C      -3.744621     -0.233292      1.802626
  C      -5.084515      0.158300      1.738919
  C      -5.978314     -0.531492      0.915295
  C      -5.517132     -1.604721      0.150173
  C      -4.177534     -1.992230      0.219703
  C      -7.639543     -6.922066      6.030525
  N      -6.741000     -5.772322      5.961162
  C      -6.621659     -5.020139      4.687123
  C      -7.944591     -4.982359      3.895174
  C      -9.032055     -4.095710      4.458470
  C     -10.029210     -3.602200      3.600184
  C     -11.054499     -2.784390      4.076564
  C     -11.100850     -2.435799      5.429722
  C     -10.113089     -2.912230      6.292795
  C      -9.087752     -3.733655      5.813222
  C      -3.566295     -6.401235      7.969269
  N      -3.339246     -4.971409      7.806976
  C      -2.350673     -4.591963      6.782294
  C      -0.912195     -4.734018      7.347420
  C      -0.581495     -3.639652      8.322761
  C      -0.851773     -3.770884      9.692442
  C      -0.591252     -2.723813     10.578325
  C      -0.055374     -1.520665     10.108711
  C       0.219195     -1.376087      8.747177
  C      -0.042511     -2.427135      7.864858
  H       0.415732     -4.415822      1.694201
  H       1.591666     -3.385223      2.542378
  H       0.698251     -2.739769      1.158912
  H      -0.441307     -3.437563      3.795605
  H      -2.229834     -2.040281      3.300907
  H      -1.545698     -2.386938      0.344616
  H      -1.163110     -0.954613      1.322026
  H      -3.048577      0.308618      2.448471
  H      -5.432623      1.007441      2.330108
  H      -7.025421     -0.228538      0.865818
  H      -6.206823     -2.148585     -0.497610
  H      -3.824378     -2.842653     -0.367076
  H      -7.486952     -7.414850      7.001097
  H      -8.688382     -6.590992      5.996514
  H      -7.500837     -7.685802      5.240527
  H      -5.797671     -6.059092      6.229066
  H      -6.412599     -3.973629      4.969942
  H      -7.688379     -4.626213      2.885753
  H      -8.336391     -6.004674      3.764961
  H      -9.993648     -3.863474      2.539104
  H     -11.817071     -2.413726      3.388643
  H     -11.899978     -1.794113      5.806149
  H     -10.138993     -2.644280      7.351248
  H      -8.318407     -4.110927      6.491126
  H      -2.661894     -6.891440      8.360160
  H      -3.852286     -6.921762      7.031788
  H      -4.370399     -6.555117      8.703296
  H      -4.228887     -4.533126      7.556419
  H      -2.517673     -3.514000      6.632829
  H      -0.210976     -4.692615      6.499994
  H      -0.793222     -5.719776      7.822040
  H      -1.280688     -4.704660     10.061162
  H      -0.808216     -2.847481     11.640857
  H       0.150058     -0.701385     10.800370
  H       0.644459     -0.443363      8.370701
  H       0.177397     -2.306810      6.800206
  N      -4.272543     -2.459178      4.758990
  H      -5.056789     -2.477691      5.419685
  H      -4.570360     -1.844669      3.990858
  H      -3.521424     -1.949340      5.245031
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.737573848235
  N      -2.588664     -3.872561      2.464237
  C      -2.327524     -4.872410      1.429132
  C      -2.024628     -6.212290      2.096873
  N      -3.059384     -6.494069      3.132231
  C      -4.281214     -7.082055      2.524737
  C      -5.491841     -6.832996      3.414144
  N      -5.477980     -5.440433      3.861265
  Mo     -3.666860     -4.576916      3.997087
  N      -2.527901     -5.228002      5.474317
  C      -1.753997     -6.458809      5.221696
  C      -2.521370     -7.333758      4.239533
  H      -1.576700     -7.051462      6.136097
  H      -0.748233     -6.230663      4.810929
  H      -3.385686     -7.775294      4.757208
  H      -1.899035     -8.158226      3.843899
  H      -6.399929     -7.080797      2.830567
  H      -5.479104     -7.541386      4.268194
  H      -4.434267     -6.577772      1.560742
  H      -4.144064     -8.163285      2.328882
  H      -1.483611     -4.604544      0.772700
  H      -3.204167     -4.985290      0.761970
  H      -1.056261     -6.145849      2.613584
  H      -1.972524     -7.045451      1.370751
  C       0.598718     -3.417494      2.008368
  N      -0.363581     -2.838043      2.942583
  C      -1.769241     -2.671301      2.510585
  C      -1.888689     -1.808444      1.230755
  C      -3.306435     -1.318670      1.108910
  C      -3.742223     -0.221783      1.868105
  C      -5.082327      0.174904      1.856253
  C      -6.013258     -0.522153      1.080472
  C      -5.589152     -1.608733      0.311016
  C      -4.249339     -2.000591      0.327734
  C      -7.656578     -6.923613      6.006264
  N      -6.757586     -5.772941      5.945336
  C      -6.621473     -5.029600      4.667226
  C      -7.935502     -4.987007      3.863005
  C      -9.015768     -4.083495      4.410026
  C      -9.989664     -3.569292      3.537242
  C     -11.008988     -2.736871      3.999876
  C     -11.072533     -2.393659      5.353543
  C     -10.106833     -2.889984      6.230853
  C      -9.087909     -3.726625      5.765348
  C      -3.540772     -6.432878      7.968365
  N      -3.332715     -4.998283      7.816491
  C      -2.353595     -4.599056      6.788602
  C      -0.910812     -4.721084      7.346485
  C      -0.586483     -3.617814      8.313364
  C      -0.856409     -3.737128      9.684383
  C      -0.597504     -2.680673     10.559895
  C      -0.064452     -1.481122     10.079373
  C       0.209034     -1.348252      8.715804
  C      -0.050895     -2.408372      7.844053
  H       0.410029     -4.469961      1.717529
  H       1.600641     -3.376869      2.462421
  H       0.638047     -2.816460      1.088060
  H      -0.403674     -3.413302      3.789430
  H      -2.209747     -2.055875      3.311717
  H      -1.604533     -2.386676      0.339265
  H      -1.188869     -0.962770      1.317849
  H      -3.016682      0.324505      2.477790
  H      -5.402103      1.033473      2.450389
  H      -7.060825     -0.215039      1.070766
  H      -6.309568     -2.158855     -0.298043
  H      -3.924979     -2.861811     -0.260352
  H      -7.518429     -7.414224      6.980373
  H      -8.705334     -6.592689      5.956739
  H      -7.507065     -7.689541      5.220340
  H      -5.815304     -6.060132      6.219489
  H      -6.408603     -3.982940      4.947613
  H      -7.666081     -4.643570      2.852957
  H      -8.337275     -6.006334      3.739924
  H      -9.940731     -3.826362      2.475708
  H     -11.753481     -2.350533      3.300830
  H     -11.867270     -1.740895      5.719177
  H     -10.145185     -2.626487      7.289883
  H      -8.336569     -4.119563      6.455753
  H      -2.627072     -6.915319      8.348191
  H      -3.829078     -6.948296      7.028837
  H      -4.336712     -6.602819      8.707577
  H      -4.227916     -4.570151      7.569978
  H      -2.540338     -3.524622      6.641311
  H      -0.214780     -4.673488      6.495468
  H      -0.776518     -5.702632      7.824024
  H      -1.283125     -4.668075     10.062503
  H      -0.813485     -2.794835     11.624067
  H       0.140605     -0.655586     10.763590
  H       0.632011     -0.418610      8.329470
  H       0.169190     -2.298452      6.778037
  N      -4.266983     -2.464198      4.733729
  H      -5.065164     -2.468652      5.376474
  H      -4.539500     -1.851821      3.953777
  H      -3.521491     -1.960652      5.233951
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.737751610179
  N      -2.588748     -3.881051      2.468812
  C      -2.335858     -4.876919      1.429209
  C      -2.027690     -6.218154      2.091903
  N      -3.055979     -6.500690      3.134476
  C      -4.279253     -7.091052      2.531196
  C      -5.488116     -6.840489      3.422153
  N      -5.474306     -5.446042      3.863195
  Mo     -3.663331     -4.585246      4.003333
  N      -2.525295     -5.238451      5.480634
  C      -1.745232     -6.463384      5.221379
  C      -2.512047     -7.339440      4.240303
  H      -1.560970     -7.058349      6.132759
  H      -0.742989     -6.227228      4.806494
  H      -3.373601     -7.784962      4.759088
  H      -1.886486     -8.160892      3.842787
  H      -6.397581     -7.090946      2.842401
  H      -5.471388     -7.545177      4.279123
  H      -4.434373     -6.586974      1.567419
  H      -4.141522     -8.172284      2.336820
  H      -1.497914     -4.606166      0.765846
  H      -3.218471     -4.987361      0.769810
  H      -1.054204     -6.154503      2.598899
  H      -1.984754     -7.049807      1.363840
  C       0.585596     -3.444283      1.986026
  N      -0.356794     -2.837813      2.923243
  C      -1.768963     -2.680188      2.514418
  C      -1.910844     -1.807077      1.242901
  C      -3.330409     -1.313748      1.152455
  C      -3.745784     -0.212784      1.918633
  C      -5.085571      0.185486      1.940189
  C      -6.036501     -0.513287      1.190603
  C      -5.632896     -1.603970      0.414295
  C      -4.293547     -1.997683      0.397758
  C      -7.656861     -6.913503      6.011944
  N      -6.761208     -5.760316      5.944798
  C      -6.622480     -5.029306      4.658676
  C      -7.931548     -4.997883      3.846372
  C      -9.013832     -4.082661      4.369276
  C      -9.970226     -3.570402      3.476661
  C     -10.991147     -2.726973      3.915205
  C     -11.074066     -2.369991      5.264235
  C     -10.124964     -2.863960      6.161042
  C      -9.104558     -3.711904      5.719779
  C      -3.512389     -6.449554      7.988212
  N      -3.317406     -5.013639      7.831022
  C      -2.347723     -4.608905      6.794940
  C      -0.900770     -4.721593      7.345799
  C      -0.578016     -3.612762      8.306890
  C      -0.834313     -3.729262      9.680493
  C      -0.575854     -2.667069     10.549386
  C      -0.058001     -1.464777     10.060179
  C       0.200925     -1.334379      8.693463
  C      -0.057639     -2.400049      7.828631
  H       0.405122     -4.511213      1.749030
  H       1.600915     -3.367402      2.404127
  H       0.583743     -2.883443      1.040265
  H      -0.379406     -3.392163      3.783552
  H      -2.196012     -2.069669      3.326062
  H      -1.644526     -2.379963      0.342400
  H      -1.209150     -0.962457      1.325177
  H      -3.005378      0.333597      2.509805
  H      -5.389210      1.046427      2.540004
  H      -7.084006     -0.205235      1.206766
  H      -6.369434     -2.155617     -0.173624
  H      -3.985744     -2.862143     -0.195041
  H      -7.521752     -7.395373      6.990404
  H      -8.705895     -6.585927      5.955914
  H      -7.502677     -7.685525      5.233104
  H      -5.817280     -6.045024      6.215295
  H      -6.413025     -3.979343      4.929472
  H      -7.653954     -4.670946      2.832962
  H      -8.335289     -6.017913      3.735740
  H      -9.906300     -3.837805      2.418430
  H     -11.721952     -2.342370      3.200826
  H     -11.870292     -1.708441      5.610824
  H     -10.177116     -2.589132      7.216613
  H      -8.366299     -4.100693      6.425434
  H      -2.590511     -6.923833      8.357365
  H      -3.807877     -6.968185      7.053700
  H      -4.297737     -6.623440      8.737390
  H      -4.217427     -4.592886      7.586533
  H      -2.543696     -3.536062      6.646605
  H      -0.209645     -4.671454      6.490727
  H      -0.756353     -5.700983      7.825678
  H      -1.250028     -4.661884     10.065979
  H      -0.780559     -2.778709     11.615955
  H       0.146679     -0.635249     10.739756
  H       0.611163     -0.402488      8.299274
  H       0.151162     -2.292904      6.760369
  N      -4.256214     -2.465720      4.727564
  H      -5.069141     -2.460606      5.351954
  H      -4.503040     -1.851184      3.941405
  H      -3.515813     -1.972326      5.244487
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.737881087069
  N      -2.584169     -3.889715      2.479367
  C      -2.330051     -4.881542      1.437054
  C      -2.025850     -6.225681      2.095674
  N      -3.054402     -6.506828      3.138651
  C      -4.278957     -7.094363      2.533586
  C      -5.486658     -6.844937      3.425710
  N      -5.471344     -5.450862      3.868080
  Mo     -3.659371     -4.593884      4.012249
  N      -2.516242     -5.249196      5.483694
  C      -1.740912     -6.476673      5.223711
  C      -2.512499     -7.348704      4.243804
  H      -1.557192     -7.073063      6.134463
  H      -0.738927     -6.241730      4.807506
  H      -3.375247     -7.791748      4.762468
  H      -1.888611     -8.171584      3.846048
  H      -6.398059     -7.092774      2.847795
  H      -5.467795     -7.550882      4.281765
  H      -4.433201     -6.585225      1.572102
  H      -4.141839     -8.175242      2.336240
  H      -1.489212     -4.609388      0.777445
  H      -3.211248     -4.986283      0.774512
  H      -1.050122     -6.168006      2.599120
  H      -1.990428     -7.056163      1.365691
  C       0.573601     -3.457323      1.965074
  N      -0.351129     -2.829375      2.907209
  C      -1.770839     -2.684776      2.522533
  C      -1.936200     -1.804423      1.257382
  C      -3.358887     -1.315064      1.188803
  C      -3.762336     -0.207498      1.952568
  C      -5.102514      0.187534      1.997902
  C      -6.066144     -0.521043      1.274461
  C      -5.674646     -1.617715      0.499811
  C      -4.334620     -2.008316      0.459434
  C      -7.667253     -6.909742      6.009006
  N      -6.771919     -5.756228      5.943220
  C      -6.624392     -5.030004      4.654127
  C      -7.927433     -5.001357      3.832203
  C      -9.008182     -4.073964      4.335659
  C      -9.944565     -3.553963      3.426872
  C     -10.962266     -2.697704      3.847030
  C     -11.061880     -2.335247      5.193370
  C     -10.132051     -2.837106      6.105947
  C      -9.114934     -3.697950      5.683178
  C      -3.474756     -6.470659      8.003799
  N      -3.293633     -5.033240      7.841560
  C      -2.335951     -4.620944      6.796805
  C      -0.882866     -4.718376      7.338654
  C      -0.568376     -3.606109      8.297851
  C      -0.814970     -3.724518      9.672783
  C      -0.565067     -2.658205     10.538817
  C      -0.066413     -1.449475     10.045469
  C       0.182700     -1.317009      8.676917
  C      -0.066223     -2.386811      7.815321
  H       0.402992     -4.534624      1.774764
  H       1.599044     -3.349496      2.348249
  H       0.533339     -2.932414      1.000195
  H      -0.352306     -3.366151      3.779639
  H      -2.188858     -2.080738      3.343755
  H      -1.681985     -2.374198      0.351433
  H      -1.237460     -0.956951      1.333192
  H      -3.012485      0.346946      2.524100
  H      -5.395646      1.053348      2.596003
  H      -7.113705     -0.216032      1.309106
  H      -6.420453     -2.176064     -0.068837
  H      -4.036981     -2.876076     -0.133862
  H      -7.536508     -7.389162      6.989730
  H      -8.716210     -6.581663      5.947946
  H      -7.509846     -7.683607      5.232476
  H      -5.826991     -6.039233      6.214623
  H      -6.415614     -3.979082      4.921345
  H      -7.640051     -4.685333      2.817894
  H      -8.336524     -6.019739      3.726828
  H      -9.867724     -3.825468      2.370676
  H     -11.677787     -2.307096      3.120479
  H     -11.855686     -1.663678      5.525394
  H     -10.196502     -2.557862      7.159684
  H      -8.391354     -4.091942      6.401284
  H      -2.543133     -6.937457      8.358984
  H      -3.780121     -6.992228      7.074278
  H      -4.246739     -6.648309      8.765384
  H      -4.198067     -4.622185      7.598244
  H      -2.543194     -3.550049      6.647642
  H      -0.198980     -4.658975      6.478426
  H      -0.720903     -5.696118      7.816741
  H      -1.215633     -4.662303     10.061981
  H      -0.761363     -2.771097     11.606766
  H       0.131325     -0.617055     10.723115
  H       0.578039     -0.380070      8.279218
  H       0.136049     -2.279667      6.745812
  N      -4.245959     -2.468788      4.731406
  H      -5.072216     -2.456337      5.337395
  H      -4.469014     -1.851361      3.940556
  H      -3.510161     -1.986092      5.265137
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.737975981597
  N      -2.584768     -3.892156      2.487473
  C      -2.332860     -4.881755      1.441824
  C      -2.026880     -6.226580      2.099022
  N      -3.055257     -6.508063      3.142666
  C      -4.281156     -7.093015      2.535202
  C      -5.488987     -6.842713      3.426321
  N      -5.472732     -5.447841      3.869587
  Mo     -3.657233     -4.598035      4.020415
  N      -2.514979     -5.258463      5.489695
  C      -1.739636     -6.485993      5.226691
  C      -2.514014     -7.354603      4.245584
  H      -1.553683     -7.084364      6.135927
  H      -0.738901     -6.248082      4.809065
  H      -3.377559     -7.797213      4.763210
  H      -1.891240     -8.177289      3.845763
  H      -6.400782     -7.087714      2.847841
  H      -5.471994     -7.549639      4.281719
  H      -4.433596     -6.580881      1.574742
  H      -4.144975     -8.173834      2.336387
  H      -1.493969     -4.608640      0.780401
  H      -3.215844     -4.984049      0.780636
  H      -1.050234     -6.167859      2.601076
  H      -1.992777     -7.057709      1.369531
  C       0.570383     -3.449958      1.967698
  N      -0.354354     -2.817940      2.907997
  C      -1.776823     -2.684073      2.531624
  C      -1.951118     -1.800880      1.268639
  C      -3.375193     -1.317072      1.203937
  C      -3.780931     -0.211785      1.969250
  C      -5.122749      0.176848      2.020990
  C      -6.086099     -0.535978      1.302045
  C      -5.692725     -1.629596      0.525083
  C      -4.351018     -2.014367      0.478985
  C      -7.677001     -6.899241      6.010522
  N      -6.781150     -5.747310      5.940265
  C      -6.630391     -5.025239      4.648661
  C      -7.929904     -5.003706      3.820194
  C      -9.011646     -4.070442      4.310258
  C      -9.940645     -3.553631      3.392507
  C     -10.957454     -2.690910      3.801119
  C     -11.063303     -2.318776      5.144339
  C     -10.140972     -2.817961      6.065685
  C      -9.124690     -3.685099      5.654457
  C      -3.450428     -6.470459      8.027460
  N      -3.276407     -5.033282      7.851212
  C      -2.325761     -4.626119      6.798355
  C      -0.869437     -4.721313      7.332690
  C      -0.552408     -3.609262      8.290978
  C      -0.776453     -3.737473      9.668915
  C      -0.525718     -2.673215     10.537085
  C      -0.048583     -1.456174     10.042443
  C       0.178466     -1.313912      8.670823
  C      -0.071034     -2.381587      7.807183
  H       0.413203     -4.533272      1.800263
  H       1.598064     -3.320028      2.338103
  H       0.512325     -2.943264      0.993992
  H      -0.346957     -3.348145      3.784318
  H      -2.194062     -2.085652      3.357396
  H      -1.698331     -2.369805      0.361840
  H      -1.256087     -0.950788      1.342621
  H      -3.032490      0.346306      2.538086
  H      -5.416450      1.040275      2.621667
  H      -7.135395     -0.237578      1.343195
  H      -6.437942     -2.191637     -0.040706
  H      -4.053547     -2.879617     -0.117513
  H      -7.548508     -7.373186      6.994663
  H      -8.725827     -6.570392      5.945458
  H      -7.518571     -7.677643      5.238407
  H      -5.835047     -6.027709      6.212300
  H      -6.425267     -3.972531      4.910852
  H      -7.637919     -4.696284      2.804459
  H      -8.340359     -6.021960      3.720543
  H      -9.858922     -3.832524      2.338591
  H     -11.667464     -2.302672      3.067957
  H     -11.856313     -1.642000      5.467020
  H     -10.209974     -2.530878      7.116983
  H      -8.406127     -4.075071      6.379447
  H      -2.513408     -6.929881      8.375481
  H      -3.762839     -7.000922      7.105248
  H      -4.212665     -6.645951      8.799807
  H      -4.183175     -4.627602      7.607184
  H      -2.533285     -3.555455      6.645711
  H      -0.190142     -4.662353      6.468879
  H      -0.703110     -5.698213      7.810685
  H      -1.160202     -4.682045     10.059231
  H      -0.704364     -2.793793     11.607436
  H       0.149252     -0.625210     10.721538
  H       0.556987     -0.370235      8.272535
  H       0.114323     -2.267420      6.735143
  N      -4.239563     -2.473936      4.742597
  H      -5.076561     -2.458921      5.333023
  H      -4.445961     -1.852477      3.949878
  H      -3.509571     -1.998612      5.291192
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.738104697612
  N      -2.574936     -3.896207      2.500164
  C      -2.320427     -4.883839      1.451760
  C      -2.022986     -6.230629      2.108114
  N      -3.056414     -6.509775      3.147729
  C      -4.283830     -7.087451      2.533952
  C      -5.492886     -6.835416      3.422361
  N      -5.473372     -5.441451      3.871496
  Mo     -3.651605     -4.601988      4.029073
  N      -2.506042     -5.267877      5.492686
  C      -1.739872     -6.502679      5.230509
  C      -2.521575     -7.363957      4.248521
  H      -1.557497     -7.101586      6.139920
  H      -0.737824     -6.270203      4.813282
  H      -3.388934     -7.800216      4.765221
  H      -1.905029     -8.190501      3.847190
  H      -6.404382     -7.072853      2.840308
  H      -5.482606     -7.546412      4.274512
  H      -4.430913     -6.570360      1.575115
  H      -4.150819     -8.167954      2.331805
  H      -1.476136     -4.613055      0.796483
  H      -3.199214     -4.979720      0.783990
  H      -1.048649     -6.173900      2.614649
  H      -1.988107     -7.062108      1.379223
  C       0.568399     -3.437980      1.959626
  N      -0.351009     -2.801373      2.902807
  C      -1.778186     -2.681164      2.541335
  C      -1.971474     -1.797055      1.280516
  C      -3.400289     -1.328841      1.225717
  C      -3.811843     -0.225420      1.989561
  C      -5.157727      0.147862      2.053825
  C      -6.120159     -0.579590      1.349518
  C      -5.721866     -1.670605      0.573329
  C      -4.375965     -2.040426      0.515432
  C      -7.695945     -6.892776      5.996912
  N      -6.797851     -5.743682      5.931177
  C      -6.637098     -5.018787      4.642523
  C      -7.930492     -4.997568      3.803444
  C      -9.011407     -4.056546      4.281313
  C      -9.926874     -3.532186      3.354404
  C     -10.939230     -2.659232      3.753080
  C     -11.053846     -2.285095      5.095111
  C     -10.145825     -2.792917      6.025736
  C      -9.133602     -3.669642      5.624268
  C      -3.416073     -6.472961      8.048258
  N      -3.247607     -5.036950      7.858807
  C      -2.306990     -4.633418      6.797250
  C      -0.845457     -4.719833      7.320897
  C      -0.532366     -3.608380      8.281169
  C      -0.739869     -3.746678      9.660733
  C      -0.498295     -2.683223     10.532328
  C      -0.046395     -1.455926     10.038442
  C       0.165221     -1.303728      8.665502
  C      -0.074905     -2.370745      7.798490
  H       0.420962     -4.525199      1.812962
  H       1.598517     -3.290585      2.315071
  H       0.492678     -2.949093      0.978417
  H      -0.329183     -3.321102      3.785271
  H      -2.194022     -2.092008      3.373973
  H      -1.721326     -2.365330      0.372687
  H      -1.284195     -0.940360      1.347016
  H      -3.064881      0.345523      2.546492
  H      -5.454100      1.010057      2.654221
  H      -7.172704     -0.295149      1.402363
  H      -6.465683     -2.244517      0.017678
  H      -4.076784     -2.903751     -0.082319
  H      -7.570315     -7.368200      6.980807
  H      -8.743931     -6.561433      5.929759
  H      -7.537228     -7.670488      5.223891
  H      -5.853462     -6.021946      6.209901
  H      -6.434668     -3.966193      4.906004
  H      -7.630604     -4.696446      2.788041
  H      -8.344917     -6.014169      3.705229
  H      -9.837677     -3.812080      2.301263
  H     -11.638475     -2.264166      3.012965
  H     -11.842986     -1.599793      5.409711
  H     -10.222107     -2.504112      7.076122
  H      -8.424219     -4.064219      6.355886
  H      -2.471414     -6.927371      8.382155
  H      -3.744278     -7.011776      7.136312
  H      -4.163197     -6.644529      8.835697
  H      -4.158564     -4.637293      7.617397
  H      -2.516951     -3.562664      6.643993
  H      -0.173911     -4.654069      6.451434
  H      -0.668035     -5.697290      7.795096
  H      -1.103247     -4.699716     10.050350
  H      -0.664122     -2.811750     11.603834
  H       0.143091     -0.624833     10.719868
  H       0.524807     -0.351814      8.269143
  H       0.098591     -2.249304      6.725147
  N      -4.231994     -2.481101      4.761950
  H      -5.081028     -2.465487      5.335813
  H      -4.421701     -1.854134      3.968892
  H      -3.509506     -2.012598      5.327621
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.738269559131
  N      -2.564166     -3.897406      2.518511
  C      -2.308850     -4.881970      1.466285
  C      -2.016306     -6.229841      2.121806
  N      -3.054323     -6.510002      3.156574
  C      -4.281229     -7.082452      2.535575
  C      -5.493884     -6.828776      3.418359
  N      -5.473986     -5.435198      3.871004
  Mo     -3.646577     -4.605650      4.040923
  N      -2.500262     -5.277320      5.500572
  C      -1.737972     -6.515354      5.237454
  C      -2.523869     -7.371431      4.253907
  H      -1.556619     -7.114318      6.146741
  H      -0.735357     -6.284902      4.820581
  H      -3.393857     -7.803467      4.769854
  H      -1.912563     -8.200128      3.849719
  H      -6.402843     -7.061156      2.830028
  H      -5.492624     -7.542332      4.268518
  H      -4.422075     -6.563061      1.577048
  H      -4.149745     -8.162831      2.331676
  H      -1.461102     -4.612626      0.815293
  H      -3.184895     -4.973358      0.793833
  H      -1.045334     -6.171133      2.634771
  H      -1.975785     -7.061467      1.393629
  C       0.568665     -3.409858      1.959835
  N      -0.350579     -2.772844      2.903368
  C      -1.782570     -2.672068      2.554372
  C      -2.000609     -1.792270      1.293838
  C      -3.438043     -1.350049      1.251512
  C      -3.862786     -0.249745      2.012160
  C      -5.215332      0.098351      2.089212
  C      -6.172220     -0.653050      1.402813
  C      -5.761422     -1.740453      0.629199
  C      -4.408858     -2.084749      0.558575
  C      -7.727740     -6.883621      5.968210
  N      -6.825033     -5.738623      5.911861
  C      -6.646274     -5.010987      4.628287
  C      -7.930122     -4.984548      3.773941
  C      -9.006922     -4.032903      4.239910
  C      -9.907151     -3.496513      3.304827
  C     -10.913492     -2.613004      3.695794
  C     -11.036554     -2.240597      5.037673
  C     -10.144421     -2.760877      5.976545
  C      -9.138322     -3.648191      5.582836
  C      -3.386656     -6.472236      8.074388
  N      -3.222744     -5.036979      7.870219
  C      -2.290370     -4.639469      6.801035
  C      -0.824148     -4.722766      7.312315
  C      -0.506012     -3.612085      8.271941
  C      -0.685376     -3.760562      9.654783
  C      -0.441849     -2.699536     10.528464
  C      -0.015335     -1.463644     10.032341
  C       0.169233     -1.301364      8.656547
  C      -0.073045     -2.366203      7.787397
  H       0.437448     -4.502248      1.835601
  H       1.600408     -3.239040      2.301398
  H       0.474650     -2.940701      0.970222
  H      -0.312197     -3.279558      3.793534
  H      -2.199365     -2.091667      3.392448
  H      -1.749730     -2.360207      0.385723
  H      -1.325937     -0.924695      1.349961
  H      -3.120447      0.341422      2.554319
  H      -5.520423      0.959090      2.687167
  H      -7.229288     -0.389450      1.466897
  H      -6.499642     -2.332802      0.085810
  H      -4.101799     -2.946057     -0.037989
  H      -7.611711     -7.360648      6.952815
  H      -8.774431     -6.549072      5.892047
  H      -7.564682     -7.661229      5.195638
  H      -5.885158     -6.015889      6.205628
  H      -6.445344     -3.959081      4.895372
  H      -7.619106     -4.690353      2.759860
  H      -8.351767     -5.998219      3.677163
  H      -9.810932     -3.775292      2.252017
  H     -11.600991     -2.208732      2.949908
  H     -11.820651     -1.546849      5.346135
  H     -10.228370     -2.473833      7.026952
  H      -8.439889     -4.052123      6.320946
  H      -2.435765     -6.921075      8.396404
  H      -3.730015     -7.021092      7.173715
  H      -4.119148     -6.640664      8.876213
  H      -4.136566     -4.642561      7.631838
  H      -2.498661     -3.568289      6.647059
  H      -0.161148     -4.654754      6.436692
  H      -0.640855     -5.700710      7.782973
  H      -1.027613     -4.720984     10.046276
  H      -0.585855     -2.836369     11.602305
  H       0.174900     -0.633840     10.714922
  H       0.509820     -0.342527      8.259762
  H       0.079601     -2.236787      6.711469
  N      -4.229098     -2.490130      4.786236
  H      -5.090076     -2.477627      5.341551
  H      -4.403368     -1.858114      3.993040
  H      -3.518341     -2.025109      5.370793
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.738493777008
  N      -2.545837     -3.899907      2.534838
  C      -2.290615     -4.881715      1.479632
  C      -2.004975     -6.230664      2.134912
  N      -3.048084     -6.511750      3.164573
  C      -4.273301     -7.080073      2.537091
  C      -5.490997     -6.822929      3.412230
  N      -5.470788     -5.430005      3.866751
  Mo     -3.638061     -4.608978      4.048701
  N      -2.492382     -5.284429      5.507348
  C      -1.733954     -6.525264      5.244967
  C      -2.522145     -7.377872      4.259876
  H      -1.555933     -7.123002      6.155339
  H      -0.729513     -6.299321      4.830154
  H      -3.394616     -7.805443      4.775645
  H      -1.916138     -8.209140      3.853674
  H      -6.395724     -7.051593      2.815326
  H      -5.501214     -7.537616      4.261511
  H      -4.406992     -6.561895      1.576983
  H      -4.143638     -8.160781      2.334059
  H      -1.438354     -4.615117      0.833409
  H      -3.163484     -4.969206      0.802231
  H      -1.038196     -6.170417      2.655375
  H      -1.957451     -7.061650      1.406861
  C       0.569639     -3.375885      1.950143
  N      -0.346898     -2.738793      2.895072
  C      -1.784134     -2.660825      2.561034
  C      -2.037780     -1.788482      1.301991
  C      -3.485553     -1.380146      1.285562
  C      -3.922768     -0.285964      2.047602
  C      -5.282920      0.025895      2.153181
  C      -6.235444     -0.757195      1.496278
  C      -5.812539     -1.837969      0.720344
  C      -4.452591     -2.144997      0.620466
  C      -7.762455     -6.874366      5.925342
  N      -6.854779     -5.733138      5.883668
  C      -6.651543     -5.002388      4.607579
  C      -7.923508     -4.963572      3.735700
  C      -8.993099     -3.999081      4.191984
  C      -9.874258     -3.443329      3.249420
  C     -10.872800     -2.547946      3.634485
  C     -11.006461     -2.183427      4.977714
  C     -10.133653     -2.722797      5.924210
  C      -9.135450     -3.621848      5.536322
  C      -3.368067     -6.468083      8.093652
  N      -3.202873     -5.033952      7.878525
  C      -2.274604     -4.643304      6.805365
  C      -0.805545     -4.726496      7.307508
  C      -0.481553     -3.615238      8.264817
  C      -0.640357     -3.766509      9.650323
  C      -0.393714     -2.705036     10.522615
  C       0.016066     -1.465348     10.021461
  C       0.180521     -1.300250      8.643460
  C      -0.065379     -2.365880      7.775667
  H       0.450802     -4.471550      1.843223
  H       1.602942     -3.187479      2.279101
  H       0.460369     -2.923214      0.954130
  H      -0.289840     -3.228239      3.793746
  H      -2.201034     -2.090191      3.405473
  H      -1.789201     -2.353366      0.391353
  H      -1.379669     -0.907570      1.343278
  H      -3.184466      0.329088      2.567646
  H      -5.597711      0.882074      2.752587
  H      -7.298469     -0.523578      1.585163
  H      -6.546996     -2.455846      0.199810
  H      -4.137317     -3.003366      0.024151
  H      -7.659302     -7.355056      6.909431
  H      -8.807404     -6.537149      5.837460
  H      -7.592305     -7.650442      5.152583
  H      -5.923048     -6.010792      6.199631
  H      -6.449596     -3.952246      4.881340
  H      -7.598929     -4.675181      2.724335
  H      -8.355380     -5.972978      3.638577
  H      -9.769021     -3.716269      2.195777
  H     -11.545253     -2.128671      2.882954
  H     -11.784089     -1.480227      5.281751
  H     -10.226945     -2.441907      6.975546
  H      -8.450735     -4.040730      6.279521
  H      -2.413627     -6.915853      8.406318
  H      -3.727380     -7.024164      7.203190
  H      -4.088982     -6.632089      8.906571
  H      -4.118224     -4.641223      7.643666
  H      -2.478338     -3.571329      6.651348
  H      -0.149456     -4.656915      6.426868
  H      -0.620153     -5.705338      7.775323
  H      -0.968621     -4.730203     10.046012
  H      -0.522044     -2.844466     11.598362
  H       0.208350     -0.634555     10.702656
  H       0.508541     -0.338318      8.243818
  H       0.071155     -2.233176      6.697767
  N      -4.230858     -2.501409      4.810982
  H      -5.101581     -2.498423      5.351905
  H      -4.396554     -1.864496      4.019435
  H      -3.534587     -2.033529      5.411925
93
Coordinates from ORCA-job /scratch/magstr/orcajob__5661743-LA5L/orca E -5813.738759018314
  N      -2.528900     -3.899607      2.553703
  C      -2.274641     -4.877328      1.495723
  C      -1.994422     -6.228415      2.148325
  N      -3.041400     -6.512087      3.173614
  C      -4.264002     -7.076738      2.540772
  C      -5.486536     -6.816949      3.409060
  N      -5.465810     -5.425753      3.865598
  Mo     -3.629435     -4.610859      4.059928
  N      -2.486019     -5.291598      5.518896
  C      -1.731345     -6.533343      5.255478
  C      -2.520019     -7.381742      4.267363
  H      -1.559051     -7.131851      6.166125
  H      -0.724256     -6.313023      4.844222
  H      -3.394661     -7.806237      4.782104
  H      -1.918204     -8.214856      3.859021
  H      -6.386718     -7.042722      2.803699
  H      -5.506824     -7.532453      4.257484
  H      -4.391368     -6.560360      1.579187
  H      -4.136193     -8.157746      2.338562
  H      -1.419032     -4.612284      0.853215
  H      -3.145517     -4.961843      0.815139
  H      -1.030624     -6.169373      2.673874
  H      -1.942273     -7.056376      1.417553
  C       0.567636     -3.321532      1.943428
  N      -0.350977     -2.691142      2.889396
  C      -1.792755     -2.643099      2.567983
  C      -2.083793     -1.782613      1.309550
  C      -3.542730     -1.412302      1.314399
  C      -3.996805     -0.323929      2.076032
  C      -5.363542     -0.053063      2.206568
  C      -6.305160     -0.870503      1.575203
  C      -5.864970     -1.943975      0.797143
  C      -4.499376     -2.209397      0.671587
  C      -7.794333     -6.862066      5.886162
  N      -6.883576     -5.722365      5.858877
  C      -6.654290     -4.993396      4.588613
  C      -7.913688     -4.943255      3.699328
  C      -8.976241     -3.964462      4.141475
  C      -9.836305     -3.394381      3.187752
  C     -10.829294     -2.487360      3.560724
  C     -10.978257     -2.125536      4.903033
  C     -10.126061     -2.678461      5.860777
  C      -9.133675     -3.589201      5.484965
  C      -3.359699     -6.457789      8.117120
  N      -3.188580     -5.025220      7.890859
  C      -2.259686     -4.646549      6.814873
  C      -0.789258     -4.740374      7.310280
  C      -0.451293     -3.629821      8.263695
  C      -0.585318     -3.781738      9.652054
  C      -0.323738     -2.720732     10.520492
  C       0.076460     -1.480836     10.012341
  C       0.215689     -1.314897      8.631605
  C      -0.045488     -2.380364      7.767770
  H       0.463836     -4.419803      1.845812
  H       1.601185     -3.116241      2.263868
  H       0.445270     -2.878818      0.943657
  H      -0.274304     -3.165162      3.794805
  H      -2.212966     -2.081294      3.416871
  H      -1.831087     -2.343057      0.396899
  H      -1.447415     -0.885124      1.338337
  H      -3.266272      0.317497      2.576657
  H      -5.692553      0.798314      2.805928
  H      -7.372430     -0.668530      1.684037
  H      -6.590310     -2.588077      0.296117
  H      -4.169901     -3.063118      0.075702
  H      -7.706189     -7.343866      6.870760
  H      -8.837675     -6.524672      5.783050
  H      -7.613417     -7.638068      5.115858
  H      -5.961900     -6.000921      6.200294
  H      -6.451093     -3.944417      4.867210
  H      -7.574628     -4.663264      2.690755
  H      -8.355780     -5.948434      3.603996
  H      -9.718986     -3.666213      2.135167
  H     -11.485418     -2.058004      2.800772
  H     -11.751792     -1.413873      5.198237
  H     -10.232424     -2.400201      6.911650
  H      -8.465546     -4.021235      6.236353
  H      -2.405594     -6.907284      8.428597
  H      -3.729502     -7.019910      7.234401
  H      -4.075819     -6.614094      8.935824
  H      -4.102624     -4.630431      7.655885
  H      -2.452331     -3.573435      6.658760
  H      -0.138332     -4.673457      6.425680
  H      -0.608538     -5.720627      7.775658
  H      -0.905394     -4.745713     10.053851
  H      -0.432829     -2.861098     11.598360
  H       0.281106     -0.650387     10.690434
  H       0.536053     -0.352813      8.226507
  H       0.071305     -2.245492      6.687763
  N      -4.237829     -2.513387      4.845363
  H      -5.114919     -2.526926      5.376020
  H      -4.401688     -1.870365      4.058716
  H      -3.556765     -2.039584      5.460339
