94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.610120338445
  N      -3.622057     -3.554350      2.142430
  C      -3.158072     -4.433726      1.093194
  C      -2.646735     -5.740090      1.703975
  N      -3.507972     -6.151642      2.806710
  C      -4.737820     -6.772000      2.327325
  C      -5.845877     -6.622469      3.373314
  N      -5.814667     -5.281339      3.914478
  Mo     -4.055154     -4.417486      3.844382
  N      -2.518494     -4.901013      4.976910
  C      -1.884354     -6.158792      4.649256
  C      -2.803454     -6.999773      3.758894
  H      -1.658396     -6.757426      5.544607
  H      -0.919141     -5.993185      4.130980
  H      -3.555619     -7.463521      4.400166
  H      -2.235157     -7.794719      3.250031
  H      -6.803153     -6.850892      2.882593
  H      -5.710722     -7.377635      4.169950
  H      -5.049283     -6.225074      1.433303
  H      -4.577821     -7.829129      2.062685
  H      -2.333179     -3.991629      0.516502
  H      -3.969814     -4.650582      0.371447
  H      -1.655991     -5.547952      2.119496
  H      -2.565214     -6.530113      0.941020
  C      -3.907940     -1.792817      0.371384
  C      -3.610476     -2.154093      1.834242
  C      -2.289487     -1.447572      2.307366
  C      -1.050790     -2.072425      1.762517
  C      -0.472962     -3.145841      2.437352
  C       0.657527     -3.765345      1.942393
  C       1.247236     -3.325423      0.760686
  C       2.481670     -3.978345      0.238659
  Cl      3.954000     -3.184506      0.943253
  C       0.682649     -2.242229      0.094839
  C      -0.450859     -1.625069      0.589182
  C      -7.896559     -5.643932      5.253335
  C      -7.091681     -4.753703      4.292569
  C      -7.956390     -4.394301      3.038038
  C      -8.999846     -3.377801      3.359035
  C     -10.309135     -3.744499      3.654081
  C     -11.255723     -2.793784      3.985926
  C     -10.920213     -1.444772      4.029611
  C     -11.938930     -0.420266      4.398420
  Cl    -11.974012     -0.200223      6.198451
  C      -9.610734     -1.072802      3.741371
  C      -8.668787     -2.026206      3.409474
  C      -0.534106     -4.451802      6.457582
  C      -2.027183     -4.246880      6.156398
  C      -2.873771     -4.594922      7.436968
  C      -3.117709     -6.056576      7.591043
  C      -2.315350     -6.861926      8.393374
  C      -2.544964     -8.221698      8.484048
  C      -3.594021     -8.809628      7.784367
  C      -3.826119    -10.280343      7.854237
  Cl     -2.940848    -11.104217      6.500885
  C      -4.402568     -8.004379      6.987675
  C      -4.170125     -6.646121      6.892638
  H      -4.813714     -2.297594      0.041432
  H      -4.063025     -0.719418      0.283268
  H      -3.091982     -2.076859     -0.287715
  H      -4.409041     -1.697675      2.438964
  H      -2.344877     -0.395249      2.023511
  H      -2.266828     -1.527452      3.397044
  H      -0.938878     -3.493115      3.350967
  H       1.099330     -4.597064      2.474604
  H       2.580985     -3.871606     -0.840413
  H       2.549050     -5.025872      0.528360
  H       1.139344     -1.881370     -0.816214
  H      -0.871677     -0.781903      0.059595
  H      -8.788069     -5.116650      5.585737
  H      -8.201466     -6.570698      4.772271
  H      -7.293107     -5.889471      6.125201
  H      -6.889368     -3.808386      4.814506
  H      -7.263264     -3.997947      2.290295
  H      -8.421122     -5.299598      2.644993
  H     -10.592873     -4.786649      3.615831
  H     -12.268499     -3.098034      4.209905
  H     -11.706069      0.560596      3.987252
  H     -12.947442     -0.722808      4.120890
  H      -9.335927     -0.027983      3.771746
  H      -7.658810     -1.724663      3.168201
  H      -0.225964     -3.776099      7.252987
  H       0.063078     -4.230910      5.575265
  H      -0.324846     -5.470915      6.772426
  H      -2.170948     -3.165657      5.998849
  H      -3.838398     -4.093888      7.329558
  H      -2.358715     -4.192829      8.310578
  H      -1.501202     -6.420503      8.951254
  H      -1.908338     -8.835919      9.105652
  H      -4.874279    -10.542481      7.718836
  H      -3.435532    -10.720020      8.770470
  H      -5.222171     -8.455148      6.444436
  H      -4.788136     -6.021517      6.256311
  N      -4.597230     -2.642888      4.890258
  N      -4.958615     -1.459823      5.587509
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.662355288807
  N      -3.621551     -3.555552      2.146100
  C      -3.155609     -4.439884      1.086798
  C      -2.638399     -5.744671      1.693170
  N      -3.504087     -6.162248      2.807272
  C      -4.745144     -6.787425      2.326722
  C      -5.848561     -6.638497      3.376176
  N      -5.814703     -5.288599      3.920876
  Mo     -4.053942     -4.415664      3.854102
  N      -2.512359     -4.909390      4.982861
  C      -1.873491     -6.174530      4.651185
  C      -2.791974     -7.017039      3.766088
  H      -1.645220     -6.773617      5.546513
  H      -0.908107     -6.007116      4.131910
  H      -3.543947     -7.483270      4.410501
  H      -2.224562     -7.812792      3.254621
  H      -6.808115     -6.866429      2.886115
  H      -5.714590     -7.394964      4.173235
  H      -5.058583     -6.238900      1.431168
  H      -4.583766     -7.845168      2.059735
  H      -2.331664     -3.996398      0.507594
  H      -3.969017     -4.656989      0.365512
  H      -1.642879     -5.551243      2.106394
  H      -2.557440     -6.535784      0.929152
  C      -3.921166     -1.785907      0.380527
  C      -3.614694     -2.142635      1.843039
  C      -2.296714     -1.434595      2.317317
  C      -1.052181     -2.053881      1.767666
  C      -0.461551     -3.130581      2.438344
  C       0.673231     -3.746382      1.932898
  C       1.255504     -3.299591      0.744965
  C       2.489126     -3.949694      0.214685
  Cl      3.976518     -3.161399      0.907480
  C       0.680900     -2.212913      0.083082
  C      -0.457180     -1.599312      0.588094
  C      -7.901733     -5.635234      5.267206
  C      -7.098611     -4.749160      4.302303
  C      -7.958477     -4.388752      3.044341
  C      -9.006588     -3.367235      3.354128
  C     -10.324084     -3.734372      3.639790
  C     -11.278258     -2.778867      3.961367
  C     -10.941977     -1.424870      4.004320
  C     -11.965786     -0.398374      4.360994
  Cl    -12.028067     -0.162165      6.163804
  C      -9.624860     -1.052085      3.725431
  C      -8.674786     -2.009827      3.403391
  C      -0.517241     -4.467991      6.451864
  C      -2.012863     -4.253368      6.171653
  C      -2.849408     -4.601174      7.457114
  C      -3.103939     -6.065263      7.611543
  C      -2.293415     -6.883438      8.402583
  C      -2.530472     -8.245647      8.494560
  C      -3.595673     -8.824327      7.806863
  C      -3.836980    -10.294379      7.876857
  Cl     -2.981007    -11.134975      6.507051
  C      -4.414078     -8.009027      7.024234
  C      -4.172751     -6.646808      6.929446
  H      -4.831134     -2.296127      0.051940
  H      -4.081430     -0.708560      0.292659
  H      -3.104345     -2.067653     -0.288091
  H      -4.412053     -1.688944      2.451691
  H      -2.358947     -0.378047      2.035354
  H      -2.273843     -1.515427      3.410085
  H      -0.920179     -3.484803      3.357616
  H       1.124487     -4.581929      2.462610
  H       2.580752     -3.842574     -0.868140
  H       2.555920     -5.001023      0.503087
  H       1.133030     -1.846041     -0.834631
  H      -0.887629     -0.752662      0.060376
  H      -8.795689     -5.102899      5.600184
  H      -8.211411     -6.568319      4.788117
  H      -7.296765     -5.879462      6.144152
  H      -6.894396     -3.802247      4.822689
  H      -7.259179     -3.995130      2.296387
  H      -8.425562     -5.297426      2.648550
  H     -10.608453     -4.782520      3.601604
  H     -12.298536     -3.084216      4.178108
  H     -11.728938      0.583149      3.945403
  H     -12.973899     -0.703017      4.072020
  H      -9.349038     -0.001521      3.755509
  H      -7.657310     -1.706267      3.170165
  H      -0.196944     -3.794407      7.250333
  H       0.075695     -4.244781      5.561132
  H      -0.306219     -5.494394      6.761451
  H      -2.153326     -3.170737      6.021233
  H      -3.813757     -4.087858      7.362547
  H      -2.315668     -4.202511      8.320947
  H      -1.463490     -6.447326      8.952323
  H      -1.886086     -8.869947      9.107860
  H      -4.892210    -10.549404      7.758753
  H      -3.435052    -10.740298      8.788820
  H      -5.248959     -8.456903      6.491105
  H      -4.801198     -6.015965      6.304108
  N      -4.585193     -2.676364      4.880338
  N      -4.911053     -1.610086      5.508533
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.681540677910
  N      -3.621864     -3.556504      2.129976
  C      -3.148355     -4.444723      1.064754
  C      -2.628084     -5.749484      1.669757
  N      -3.500572     -6.174959      2.788626
  C      -4.747873     -6.806436      2.302338
  C      -5.852763     -6.661135      3.351898
  N      -5.822304     -5.305040      3.902340
  Mo     -4.061785     -4.416507      3.843657
  N      -2.517898     -4.917247      4.976455
  C      -1.869831     -6.187886      4.643046
  C      -2.783264     -7.034730      3.755277
  H      -1.641762     -6.787623      5.538490
  H      -0.903092     -6.015106      4.127610
  H      -3.536481     -7.506779      4.398594
  H      -2.212809     -7.828545      3.242719
  H      -6.812407     -6.890346      2.860290
  H      -5.719270     -7.418844      4.148447
  H      -5.059603     -6.256688      1.405282
  H      -4.581887     -7.863661      2.033288
  H      -2.323301     -3.998450      0.487849
  H      -3.959393     -4.661916      0.340442
  H      -1.632172     -5.554892      2.086420
  H      -2.543282     -6.540638      0.905154
  C      -3.922290     -1.787119      0.360917
  C      -3.616473     -2.134378      1.825553
  C      -2.301989     -1.423299      2.305736
  C      -1.048231     -2.039554      1.763515
  C      -0.451713     -3.115010      2.439891
  C       0.689965     -3.728921      1.937899
  C       1.275341     -3.282172      0.747813
  C       2.512671     -3.931548      0.224012
  Cl      4.005797     -3.143829      0.915415
  C       0.697311     -2.196506      0.080154
  C      -0.448282     -1.584547      0.581882
  C      -7.906866     -5.649508      5.252163
  C      -7.110844     -4.758296      4.287848
  C      -7.971543     -4.386046      3.034785
  C      -9.016088     -3.359791      3.356164
  C     -10.338775     -3.720730      3.643072
  C     -11.287775     -2.758674      3.976938
  C     -10.940727     -1.404505      4.031518
  C     -11.955642     -0.372933      4.400917
  Cl    -12.018183     -0.144088      6.208812
  C      -9.619051     -1.038014      3.751027
  C      -8.674001     -2.001652      3.416594
  C      -0.530624     -4.456213      6.454713
  C      -2.027163     -4.249187      6.174245
  C      -2.868406     -4.593327      7.460582
  C      -3.119520     -6.060464      7.631213
  C      -2.299482     -6.870488      8.427923
  C      -2.528682     -8.240591      8.527771
  C      -3.596787     -8.833723      7.844242
  C      -3.828367    -10.305464      7.914360
  Cl     -2.973586    -11.139623      6.533701
  C      -4.427363     -8.026273      7.060635
  C      -4.194240     -6.660050      6.955991
  H      -4.832560     -2.302111      0.031359
  H      -4.085811     -0.707980      0.267116
  H      -3.102893     -2.069643     -0.309091
  H      -4.416399     -1.680272      2.430714
  H      -2.366819     -0.365069      2.021342
  H      -2.285036     -1.500207      3.400875
  H      -0.911452     -3.471568      3.361308
  H       1.143655     -4.563567      2.472839
  H       2.607234     -3.829106     -0.860600
  H       2.577659     -4.983550      0.516646
  H       1.152106     -1.829287     -0.839440
  H      -0.882196     -0.739005      0.049548
  H      -8.801994     -5.118941      5.593644
  H      -8.219857     -6.583002      4.769154
  H      -7.296544     -5.899571      6.127800
  H      -6.903521     -3.813521      4.811559
  H      -7.272140     -3.988848      2.286298
  H      -8.444399     -5.291262      2.630981
  H     -10.630985     -4.769296      3.596288
  H     -12.312243     -3.059210      4.194667
  H     -11.712127      0.611330      3.991436
  H     -12.968222     -0.667070      4.110868
  H      -9.334664      0.012934      3.790097
  H      -7.652416     -1.701522      3.183380
  H      -0.213565     -3.776736      7.253032
  H       0.065345     -4.233070      5.562086
  H      -0.312182     -5.482597      6.769205
  H      -2.172956     -3.167808      6.019412
  H      -3.835851     -4.084381      7.363050
  H      -2.335931     -4.183177      8.328289
  H      -1.467644     -6.423696      8.971535
  H      -1.874953     -8.858864      9.142309
  H      -4.884049    -10.567655      7.801149
  H      -3.419428    -10.750778      8.825398
  H      -5.264309     -8.482251      6.531300
  H      -4.832621     -6.039113      6.327792
  N      -4.590552     -2.707253      4.854747
  N      -4.882999     -1.763663      5.410866
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.698996062437
  N      -3.585701     -3.495517      2.143282
  C      -3.129689     -4.400889      1.051591
  C      -2.631273     -5.723876      1.642527
  N      -3.518174     -6.139993      2.782601
  C      -4.789024     -6.767319      2.285271
  C      -5.892187     -6.612505      3.340510
  N      -5.843418     -5.240502      3.911765
  Mo     -4.066452     -4.331562      3.883525
  N      -2.511258     -4.920998      4.997259
  C      -1.868438     -6.213684      4.638768
  C      -2.796451     -7.040869      3.742688
  H      -1.642386     -6.828041      5.525644
  H      -0.901135     -6.042266      4.123204
  H      -3.554147     -7.516302      4.381954
  H      -2.241119     -7.834012      3.210891
  H      -6.856883     -6.825216      2.848139
  H      -5.771546     -7.378483      4.132104
  H      -5.091836     -6.208319      1.388765
  H      -4.629777     -7.824432      2.007983
  H      -2.297183     -3.968044      0.473012
  H      -3.948285     -4.592807      0.327893
  H      -1.626185     -5.555598      2.054883
  H      -2.568486     -6.515585      0.874824
  C      -3.852544     -1.744986      0.342292
  C      -3.542222     -2.061960      1.812155
  C      -2.210249     -1.370005      2.272942
  C      -0.962993     -2.010603      1.734705
  C      -0.363102     -3.078441      2.426301
  C       0.764509     -3.717755      1.916802
  C       1.334682     -3.304226      0.704849
  C       2.551496     -3.985467      0.173355
  Cl      4.083335     -3.216490      0.814447
  C       0.757692     -2.223788      0.023258
  C      -0.374205     -1.586773      0.532614
  C      -7.932827     -5.628493      5.242591
  C      -7.154476     -4.706794      4.294569
  C      -8.007921     -4.336270      3.036554
  C      -9.089966     -3.342760      3.349881
  C     -10.410170     -3.747204      3.600505
  C     -11.397189     -2.817546      3.926198
  C     -11.091401     -1.452705      4.010256
  C     -12.145611     -0.457299      4.369341
  Cl    -12.270417     -0.246074      6.182133
  C      -9.772919     -1.042333      3.765405
  C      -8.789428     -1.973567      3.438279
  C      -0.482800     -4.524975      6.445660
  C      -1.980998     -4.279531      6.213262
  C      -2.795968     -4.622094      7.518777
  C      -3.077560     -6.086067      7.701560
  C      -2.231047     -6.919358      8.449834
  C      -2.478126     -8.290733      8.548679
  C      -3.593309     -8.861745      7.916509
  C      -3.841083    -10.331778      7.974985
  Cl     -3.084508    -11.163415      6.527998
  C      -4.458305     -8.029098      7.193537
  C      -4.205961     -6.664218      7.087582
  H      -4.779875     -2.246883      0.029661
  H      -3.992032     -0.661714      0.222227
  H      -3.044588     -2.062018     -0.331805
  H      -4.328608     -1.576684      2.411037
  H      -2.260780     -0.313669      1.968001
  H      -2.189581     -1.419264      3.371776
  H      -0.809381     -3.411966      3.366276
  H       1.218917     -4.548521      2.463475
  H       2.625798     -3.911491     -0.916993
  H       2.599833     -5.034009      0.488016
  H       1.201917     -1.881007     -0.914598
  H      -0.810439     -0.746390     -0.012471
  H      -8.846222     -5.124344      5.586432
  H      -8.222448     -6.565880      4.744611
  H      -7.321744     -5.877328      6.122726
  H      -6.970705     -3.764405      4.832027
  H      -7.308576     -3.911215      2.300515
  H      -8.451533     -5.249429      2.609782
  H     -10.669904     -4.806389      3.529828
  H     -12.420250     -3.152523      4.114815
  H     -11.922328      0.540406      3.976202
  H     -13.142643     -0.776838      4.046912
  H      -9.520177      0.018969      3.827447
  H      -7.768854     -1.637930      3.235353
  H      -0.128126     -3.866634      7.250265
  H       0.097756     -4.297113      5.540372
  H      -0.275471     -5.564145      6.736718
  H      -2.105382     -3.192254      6.080880
  H      -3.753586     -4.084984      7.463343
  H      -2.222459     -4.229461      8.374163
  H      -1.359535     -6.490329      8.950212
  H      -1.798613     -8.927990      9.120043
  H      -4.907240    -10.577876      7.922419
  H      -3.386330    -10.799441      8.854861
  H      -5.336422     -8.463302      6.707228
  H      -4.874965     -6.027257      6.505815
  N      -4.512337     -2.645262      4.920139
  N      -4.731440     -1.717108      5.505058
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.702769653824
  N      -3.576124     -3.502648      2.145985
  C      -3.116796     -4.409449      1.067573
  C      -2.623133     -5.724582      1.667248
  N      -3.519718     -6.142258      2.789771
  C      -4.783459     -6.760159      2.283074
  C      -5.886427     -6.610827      3.329566
  N      -5.843768     -5.246261      3.896514
  Mo     -4.073618     -4.329886      3.882136
  N      -2.530963     -4.925678      5.003429
  C      -1.892837     -6.212237      4.653021
  C      -2.818811     -7.035235      3.761147
  H      -1.673811     -6.820362      5.545412
  H      -0.923872     -6.043176      4.142210
  H      -3.589474     -7.500325      4.390809
  H      -2.266034     -7.833471      3.235842
  H      -6.849074     -6.819926      2.833096
  H      -5.772348     -7.376301      4.121440
  H      -5.073807     -6.198721      1.383967
  H      -4.618200     -7.815661      2.005490
  H      -2.279185     -3.976607      0.497555
  H      -3.928055     -4.601240      0.337426
  H      -1.625086     -5.558987      2.095531
  H      -2.552263     -6.519662      0.904756
  C      -3.845840     -1.746451      0.354214
  C      -3.532509     -2.070800      1.820943
  C      -2.201910     -1.394114      2.293000
  C      -0.952581     -2.030813      1.754849
  C      -0.348961     -3.098789      2.442384
  C       0.772824     -3.741411      1.923903
  C       1.333640     -3.330915      0.706008
  C       2.541912     -4.016454      0.159997
  Cl      4.089489     -3.255482      0.779226
  C       0.751730     -2.251056      0.028147
  C      -0.373145     -1.610693      0.547301
  C      -7.930553     -5.617196      5.226059
  C      -7.150162     -4.702698      4.274705
  C      -7.996489     -4.320513      3.018572
  C      -9.084221     -3.334426      3.337767
  C     -10.408944     -3.742557      3.555356
  C     -11.398545     -2.820712      3.894398
  C     -11.090295     -1.460442      4.028349
  C     -12.146634     -0.473509      4.401729
  Cl    -12.302660     -0.311145      6.219786
  C      -9.768153     -1.046245      3.813019
  C      -8.782387     -1.969354      3.471466
  C      -0.501825     -4.493238      6.433360
  C      -2.002335     -4.264864      6.205238
  C      -2.823535     -4.603605      7.500070
  C      -3.094987     -6.067789      7.692310
  C      -2.227138     -6.896207      8.420329
  C      -2.455446     -8.269950      8.514645
  C      -3.570802     -8.851312      7.895544
  C      -3.797433    -10.325203      7.953298
  Cl     -3.061972    -11.159928      6.493215
  C      -4.461953     -8.022641      7.198721
  C      -4.228322     -6.653836      7.099176
  H      -4.776409     -2.242523      0.040511
  H      -3.981560     -0.661362      0.239223
  H      -3.041576     -2.060956     -0.326243
  H      -4.317943     -1.590885      2.425924
  H      -2.247350     -0.333574      1.999772
  H      -2.188276     -1.448266      3.392126
  H      -0.786311     -3.430573      3.387470
  H       1.230484     -4.571587      2.469601
  H       2.602171     -3.944228     -0.931596
  H       2.591681     -5.065920      0.471705
  H       1.188536     -1.909828     -0.914152
  H      -0.813748     -0.770689      0.004418
  H      -8.843609     -5.109667      5.568279
  H      -8.225318     -6.555449      4.731954
  H      -7.321320     -5.865487      6.108039
  H      -6.954691     -3.761596      4.811951
  H      -7.295654     -3.883176      2.290935
  H      -8.433123     -5.228773      2.573416
  H     -10.669539     -4.798914      3.448475
  H     -12.425501     -3.158466      4.057288
  H     -11.915663      0.534712      4.040407
  H     -13.139694     -0.779020      4.053689
  H      -9.513087      0.011974      3.913687
  H      -7.756560     -1.630609      3.300885
  H      -0.150918     -3.825341      7.232686
  H       0.075210     -4.266224      5.524813
  H      -0.281005     -5.527570      6.733249
  H      -2.138898     -3.181288      6.059111
  H      -3.783078     -4.069773      7.434365
  H      -2.262439     -4.199454      8.357294
  H      -1.353073     -6.459614      8.910372
  H      -1.759212     -8.902110      9.072010
  H      -4.861463    -10.584990      7.924261
  H      -3.320420    -10.788374      8.823994
  H      -5.346073     -8.461917      6.727507
  H      -4.921370     -6.019741      6.541598
  N      -4.527267     -2.656804      4.895718
  N      -4.763903     -1.688978      5.494846
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.704867479046
  N      -3.559378     -3.505050      2.163852
  C      -3.109058     -4.415689      1.094125
  C      -2.627885     -5.729960      1.697143
  N      -3.530389     -6.142711      2.808765
  C      -4.792447     -6.748269      2.299742
  C      -5.892352     -6.594201      3.342022
  N      -5.843556     -5.234934      3.902137
  Mo     -4.074618     -4.319606      3.898529
  N      -2.543031     -4.938181      5.017932
  C      -1.915636     -6.221607      4.670501
  C      -2.847560     -7.034987      3.784394
  H      -1.700782     -6.826334      5.566167
  H      -0.946560     -6.057673      4.159432
  H      -3.628939     -7.486961      4.408711
  H      -2.304027     -7.840875      3.261451
  H      -6.856478     -6.794151      2.845277
  H      -5.787438     -7.358609      4.135543
  H      -5.072272     -6.185860      1.398433
  H      -4.628480     -7.804268      2.023460
  H      -2.266746     -3.988098      0.527352
  H      -3.919597     -4.599978      0.362301
  H      -1.633019     -5.574852      2.134443
  H      -2.559569     -6.527672      0.937442
  C      -3.834257     -1.747930      0.377572
  C      -3.512672     -2.074984      1.840350
  C      -2.179443     -1.413987      2.313938
  C      -0.934301     -2.050164      1.768058
  C      -0.325224     -3.116910      2.451069
  C       0.790063     -3.762225      1.922812
  C       1.337938     -3.356460      0.697445
  C       2.536656     -4.045620      0.136671
  Cl      4.096488     -3.287826      0.731026
  C       0.748883     -2.278703      0.022777
  C      -0.368570     -1.635521      0.552590
  C      -7.934625     -5.565192      5.228255
  C      -7.142229     -4.669738      4.270566
  C      -7.976157     -4.285032      3.011092
  C      -9.082711     -3.319971      3.329476
  C     -10.408988     -3.745295      3.495209
  C     -11.415545     -2.843078      3.835612
  C     -11.122917     -1.486029      4.024249
  C     -12.197578     -0.519849      4.395520
  Cl    -12.411943     -0.412736      6.212810
  C      -9.799233     -1.054889      3.860124
  C      -8.796621     -1.958159      3.516667
  C      -0.497100     -4.485199      6.413439
  C      -1.999106     -4.260594      6.200676
  C      -2.818644     -4.590300      7.491689
  C      -3.088374     -6.053083      7.686324
  C      -2.206555     -6.886357      8.390629
  C      -2.429390     -8.260648      8.474926
  C      -3.549721     -8.839963      7.864921
  C      -3.771460    -10.313948      7.918201
  Cl     -3.058269    -11.149009      6.445816
  C      -4.455051     -8.006509      7.192235
  C      -4.228130     -6.635957      7.106029
  H      -4.771089     -2.234971      0.070689
  H      -3.961477     -0.661964      0.263051
  H      -3.039461     -2.067217     -0.311019
  H      -4.292916     -1.596139      2.452618
  H      -2.218446     -0.349489      2.033780
  H      -2.165217     -1.474824      3.412401
  H      -0.751223     -3.445838      3.401559
  H       1.252216     -4.589805      2.467486
  H       2.582246     -3.976253     -0.955506
  H       2.590815     -5.094515      0.448184
  H       1.175857     -1.940224     -0.924271
  H      -0.813935     -0.796560      0.013217
  H      -8.846023     -5.047961      5.559600
  H      -8.235860     -6.506319      4.744741
  H      -7.333422     -5.808240      6.116163
  H      -6.931487     -3.727249      4.799959
  H      -7.274259     -3.827397      2.297462
  H      -8.392084     -5.192114      2.544909
  H     -10.656559     -4.799038      3.345922
  H     -12.443266     -3.193529      3.957367
  H     -11.965279      0.500718      4.072741
  H     -13.177252     -0.820730      4.008679
  H      -9.556011      0.000582      4.003323
  H      -7.769464     -1.606255      3.390721
  H      -0.138216     -3.814254      7.206427
  H       0.070470     -4.260972      5.498856
  H      -0.269516     -5.516836      6.715814
  H      -2.140422     -3.179802      6.042071
  H      -3.777016     -4.055595      7.420109
  H      -2.264852     -4.180614      8.350295
  H      -1.328967     -6.451819      8.874826
  H      -1.724785     -8.895167      9.017684
  H      -4.834662    -10.577030      7.905590
  H      -3.280032    -10.780093      8.778784
  H      -5.345389     -8.441464      6.730486
  H      -4.934268     -5.998239      6.569888
  N      -4.514502     -2.661203      4.892986
  N      -4.744620     -1.694233      5.484146
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.705882305127
  N      -3.540139     -3.508365      2.185633
  C      -3.097163     -4.408464      1.113666
  C      -2.624650     -5.728858      1.704764
  N      -3.535561     -6.157185      2.797261
  C      -4.797129     -6.742516      2.276652
  C      -5.896465     -6.594991      3.316506
  N      -5.837493     -5.248629      3.886733
  Mo     -4.071747     -4.334166      3.905889
  N      -2.557029     -4.986721      5.020095
  C      -1.937607     -6.262898      4.664593
  C      -2.873257     -7.058363      3.772485
  H      -1.724979     -6.873576      5.557447
  H      -0.966775     -6.099201      4.155259
  H      -3.666217     -7.502709      4.387002
  H      -2.338070     -7.870119      3.247817
  H      -6.863065     -6.778371      2.816967
  H      -5.803230     -7.370553      4.101191
  H      -5.067212     -6.167925      1.380096
  H      -4.636603     -7.796380      1.986010
  H      -2.251330     -3.977241      0.553340
  H      -3.906588     -4.579769      0.376616
  H      -1.633701     -5.584332      2.154395
  H      -2.550822     -6.518271      0.935589
  C      -3.831658     -1.728001      0.430465
  C      -3.494892     -2.073833      1.883547
  C      -2.157112     -1.430643      2.359149
  C      -0.919721     -2.056849      1.787079
  C      -0.303210     -3.134825      2.443421
  C       0.802394     -3.774901      1.889326
  C       1.332409     -3.352222      0.662119
  C       2.517794     -4.035798      0.069597
  Cl      4.091859     -3.293131      0.647314
  C       0.735628     -2.262604      0.013217
  C      -0.371956     -1.625405      0.569164
  C      -7.941335     -5.530429      5.198098
  C      -7.124179     -4.651935      4.246524
  C      -7.936976     -4.242397      2.985493
  C      -9.063598     -3.302268      3.309849
  C     -10.393229     -3.739860      3.391881
  C     -11.418386     -2.860977      3.737449
  C     -11.141474     -1.515740      4.014423
  C     -12.236092     -0.574472      4.387914
  Cl    -12.534949     -0.565725      6.197238
  C      -9.814004     -1.072717      3.934266
  C      -8.792723     -1.952544      3.585989
  C      -0.482543     -4.518019      6.365196
  C      -1.984918     -4.285339      6.176961
  C      -2.794375     -4.576979      7.481964
  C      -3.076751     -6.030921      7.715007
  C      -2.178531     -6.868024      8.393520
  C      -2.411751     -8.238865      8.494634
  C      -3.558642     -8.811209      7.928722
  C      -3.788550    -10.281862      7.997455
  Cl     -3.141769    -11.133250      6.503122
  C      -4.482667     -7.972082      7.289755
  C      -4.245135     -6.604546      7.187661
  H      -4.778402     -2.200245      0.131819
  H      -3.947495     -0.639616      0.327281
  H      -3.051774     -2.048206     -0.274563
  H      -4.268125     -1.605154      2.511801
  H      -2.191243     -0.357228      2.111388
  H      -2.135339     -1.516662      3.455725
  H      -0.716324     -3.479666      3.393362
  H       1.268959     -4.611656      2.415458
  H       2.545092     -3.948697     -1.021840
  H       2.576901     -5.089970      0.361449
  H       1.149447     -1.910327     -0.934443
  H      -0.822867     -0.776563      0.050671
  H      -8.849661     -5.000795      5.517641
  H      -8.252658     -6.468723      4.715273
  H      -7.354626     -5.779539      6.093528
  H      -6.890616     -3.716547      4.778460
  H      -7.229225     -3.753324      2.298434
  H      -8.329020     -5.139000      2.480033
  H     -10.627243     -4.784441      3.173653
  H     -12.448470     -3.220145      3.794793
  H     -11.995598      0.463127      4.132944
  H     -13.196488     -0.855214      3.942260
  H      -9.582641     -0.026470      4.146506
  H      -7.763225     -1.590854      3.526264
  H      -0.103745     -3.842910      7.145386
  H       0.070790     -4.306545      5.439488
  H      -0.254572     -5.547647      6.673691
  H      -2.120292     -3.207715      5.994277
  H      -3.747257     -4.033890      7.402661
  H      -2.237373     -4.148863      8.330318
  H      -1.279938     -6.439477      8.842930
  H      -1.693448     -8.877145      9.014235
  H      -4.852752    -10.539010      8.028501
  H      -3.265471    -10.748682      8.838641
  H      -5.394010     -8.398669      6.862997
  H      -4.966422     -5.963107      6.677365
  N      -4.505059     -2.704764      4.890416
  N      -4.736912     -1.742733      5.477340
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706066574289
  N      -3.536257     -3.531372      2.195518
  C      -3.101824     -4.442628      1.130020
  C      -2.631467     -5.760029      1.730748
  N      -3.543218     -6.180346      2.825532
  C      -4.811079     -6.759994      2.313418
  C      -5.905982     -6.597394      3.357556
  N      -5.833237     -5.247769      3.916486
  Mo     -4.064910     -4.341401      3.922617
  N      -2.553703     -4.995806      5.036446
  C      -1.942024     -6.278210      4.693025
  C      -2.886175     -7.075647      3.810225
  H      -1.731575     -6.882514      5.591350
  H      -0.969876     -6.127355      4.181230
  H      -3.682141     -7.506081      4.431901
  H      -2.359625     -7.900086      3.295856
  H      -6.876699     -6.778113      2.864358
  H      -5.815307     -7.369033      4.146986
  H      -5.082497     -6.190218      1.414054
  H      -4.659617     -7.816976      2.027499
  H      -2.257781     -4.020316      0.559635
  H      -3.915188     -4.618912      0.397759
  H      -1.639962     -5.613466      2.178644
  H      -2.556685     -6.553995      0.965624
  C      -3.847742     -1.775136      0.422579
  C      -3.500848     -2.098610      1.877994
  C      -2.165860     -1.437604      2.339439
  C      -0.923376     -2.054946      1.768516
  C      -0.285951     -3.111326      2.439416
  C       0.827525     -3.742785      1.891164
  C       1.345299     -3.331648      0.654926
  C       2.540042     -4.003735      0.068338
  Cl      4.102744     -3.223697      0.627715
  C       0.727882     -2.262336     -0.008895
  C      -0.387593     -1.633971      0.541423
  C      -7.943520     -5.482822      5.227089
  C      -7.111085     -4.625824      4.269294
  C      -7.914883     -4.215647      3.003430
  C      -9.050021     -3.282639      3.319979
  C     -10.380473     -3.722966      3.362694
  C     -11.414852     -2.851349      3.699221
  C     -11.146510     -1.510799      4.005844
  C     -12.250920     -0.577610      4.370572
  Cl    -12.589931     -0.600668      6.172778
  C      -9.818005     -1.064906      3.964855
  C      -8.787390     -1.937450      3.625458
  C      -0.479325     -4.520877      6.385190
  C      -1.979493     -4.283900      6.187326
  C      -2.797824     -4.572227      7.486711
  C      -3.082610     -6.028283      7.705081
  C      -2.188704     -6.870699      8.383349
  C      -2.417967     -8.243637      8.464476
  C      -3.554503     -8.813881      7.875109
  C      -3.778658    -10.285949      7.921517
  Cl     -3.107075    -11.111980      6.423870
  C      -4.471605     -7.971676      7.231010
  C      -4.239560     -6.601178      7.150862
  H      -4.797042     -2.251703      0.138767
  H      -3.963865     -0.688451      0.302296
  H      -3.073555     -2.107234     -0.283339
  H      -4.274487     -1.627866      2.503720
  H      -2.211212     -0.366369      2.083750
  H      -2.138170     -1.512847      3.436778
  H      -0.688586     -3.446606      3.397261
  H       1.309760     -4.562657      2.429844
  H       2.561747     -3.933201     -1.024468
  H       2.620201     -5.051939      0.376295
  H       1.132126     -1.918768     -0.963971
  H      -0.853740     -0.800281      0.011759
  H      -8.847830     -4.940135      5.535963
  H      -8.262872     -6.423626      4.754022
  H      -7.363827     -5.727435      6.128037
  H      -6.863160     -3.689928      4.792826
  H      -7.204040     -3.720461      2.323527
  H      -8.297353     -5.112395      2.490634
  H     -10.607001     -4.764210      3.121625
  H     -12.445562     -3.212495      3.726672
  H     -12.006885      0.464783      4.139526
  H     -13.200975     -0.851898      3.899376
  H      -9.593443     -0.022138      4.200507
  H      -7.757514     -1.573023      3.594494
  H      -0.103776     -3.850083      7.170721
  H       0.081341     -4.307071      5.464232
  H      -0.255577     -5.552353      6.690942
  H      -2.112006     -3.206960      5.997938
  H      -3.749153     -4.027974      7.398130
  H      -2.250305     -4.146960      8.343438
  H      -1.297837     -6.444403      8.850068
  H      -1.704303     -8.885507      8.986259
  H      -4.841813    -10.549065      7.933766
  H      -3.264388    -10.762127      8.762946
  H      -5.372530     -8.398050      6.782503
  H      -4.954528     -5.957190      6.634839
  N      -4.490615     -2.703679      4.885889
  N      -4.722579     -1.732325      5.457280
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706240977405
  N      -3.531938     -3.518610      2.207606
  C      -3.098368     -4.424620      1.136653
  C      -2.628164     -5.746251      1.730659
  N      -3.543747     -6.177342      2.818401
  C      -4.813847     -6.747492      2.300699
  C      -5.909065     -6.587393      3.347071
  N      -5.827879     -5.242609      3.916693
  Mo     -4.059142     -4.340209      3.928091
  N      -2.553783     -5.006364      5.038455
  C      -1.945602     -6.289924      4.690635
  C      -2.892621     -7.079526      3.801900
  H      -1.737356     -6.900782      5.585255
  H      -0.971895     -6.142263      4.180512
  H      -3.691484     -7.506977      4.422231
  H      -2.370354     -7.907628      3.288838
  H      -6.880937     -6.761064      2.853419
  H      -5.821486     -7.366917      4.129279
  H      -5.084998     -6.169709      1.406293
  H      -4.668893     -7.802720      2.004585
  H      -2.254002     -4.001850      0.566686
  H      -3.911156     -4.597769      0.402582
  H      -1.638602     -5.599036      2.183289
  H      -2.544919     -6.532631      0.958269
  C      -3.840739     -1.748478      0.448377
  C      -3.489510     -2.083047      1.900293
  C      -2.145252     -1.437837      2.356812
  C      -0.914800     -2.066962      1.772146
  C      -0.290362     -3.140901      2.427491
  C       0.812595     -3.781523      1.867953
  C       1.332361     -3.362118      0.635483
  C       2.518519     -4.040274      0.038353
  Cl      4.089991     -3.282139      0.603336
  C       0.726466     -2.277494     -0.014248
  C      -0.378738     -1.640422      0.546851
  C      -7.949502     -5.467644      5.207726
  C      -7.101442     -4.608106      4.265818
  C      -7.890609     -4.177941      2.997557
  C      -9.042099     -3.265033      3.314756
  C     -10.369337     -3.716584      3.298356
  C     -11.421590     -2.866003      3.633541
  C     -11.174733     -1.535942      3.998212
  C     -12.298277     -0.625943      4.363782
  Cl    -12.689209     -0.719454      6.153138
  C      -9.849316     -1.078561      4.016180
  C      -8.800628     -1.929940      3.677560
  C      -0.467615     -4.537401      6.372036
  C      -1.966431     -4.288956      6.181208
  C      -2.777904     -4.561942      7.490178
  C      -3.067684     -6.015550      7.720026
  C      -2.169262     -6.859246      8.391237
  C      -2.403137     -8.231153      8.479090
  C      -3.549048     -8.798530      7.904457
  C      -3.776524    -10.270092      7.953409
  Cl     -3.127483    -11.093235      6.444173
  C      -4.470675     -7.954740      7.269298
  C      -4.233804     -6.585368      7.181837
  H      -4.800336     -2.208024      0.170377
  H      -3.938927     -0.659580      0.331453
  H      -3.077538     -2.092453     -0.263879
  H      -4.255605     -1.609665      2.532901
  H      -2.179597     -0.363981      2.111094
  H      -2.110844     -1.523392      3.453334
  H      -0.694654     -3.482260      3.382707
  H       1.285234     -4.614274      2.395422
  H       2.538673     -3.957046     -1.053654
  H       2.589277     -5.092676      0.334175
  H       1.131910     -1.928745     -0.967098
  H      -0.835333     -0.794607      0.027936
  H      -8.854387     -4.923364      5.512102
  H      -8.268254     -6.403115      4.723347
  H      -7.379675     -5.722837      6.112296
  H      -6.847949     -3.680805      4.800725
  H      -7.175135     -3.660591      2.338902
  H      -8.254862     -5.067765      2.459762
  H     -10.578286     -4.750321      3.012762
  H     -12.449631     -3.235667      3.614881
  H     -12.057365      0.426464      4.179321
  H     -13.231675     -0.890545      3.855143
  H      -9.641783     -0.043523      4.297585
  H      -7.773629     -1.556086      3.691210
  H      -0.083457     -3.871630      7.157705
  H       0.090832     -4.325298      5.449131
  H      -0.250332     -5.571556      6.673614
  H      -2.091041     -3.212438      5.984540
  H      -3.727428     -4.014307      7.401929
  H      -2.224017     -4.132288      8.340411
  H      -1.270771     -6.435350      8.845573
  H      -1.685628     -8.874713      8.993744
  H      -4.839965    -10.531161      7.979552
  H      -3.251144    -10.748734      8.786612
  H      -5.378305     -8.379292      6.832417
  H      -4.951990     -5.940096      6.671953
  N      -4.487800     -2.704218      4.894005
  N      -4.727544     -1.730860      5.461154
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706283890311
  N      -3.532336     -3.521364      2.205662
  C      -3.107231     -4.427842      1.130522
  C      -2.638581     -5.752554      1.719978
  N      -3.552395     -6.185980      2.807694
  C      -4.827223     -6.747334      2.293692
  C      -5.917230     -6.583378      3.346202
  N      -5.824405     -5.240936      3.920183
  Mo     -4.052351     -4.347026      3.925350
  N      -2.548628     -5.024266      5.027892
  C      -1.947307     -6.310122      4.674201
  C      -2.902179     -7.092980      3.786966
  H      -1.738197     -6.926281      5.564732
  H      -0.975114     -6.166566      4.160462
  H      -3.700308     -7.515769      4.411123
  H      -2.387026     -7.924935      3.273458
  H      -6.891988     -6.751340      2.856902
  H      -5.829400     -7.366202      4.124866
  H      -5.100950     -6.164987      1.403072
  H      -4.691848     -7.802199      1.992651
  H      -2.264782     -4.009732      0.554817
  H      -3.924487     -4.598329      0.400982
  H      -1.648468     -5.606561      2.171474
  H      -2.554668     -6.534541      0.943341
  C      -3.844640     -1.753246      0.445817
  C      -3.490382     -2.085858      1.897711
  C      -2.146179     -1.435891      2.350778
  C      -0.912805     -2.062906      1.769262
  C      -0.278537     -3.124893      2.434840
  C       0.829251     -3.762000      1.880748
  C       1.344387     -3.350446      0.643701
  C       2.536863     -4.023181      0.052486
  Cl      4.100361     -3.242969      0.609273
  C       0.729113     -2.277174     -0.015944
  C      -0.380585     -1.643294      0.539944
  C      -7.952333     -5.457435      5.199556
  C      -7.093291     -4.595994      4.268895
  C      -7.872016     -4.148993      3.000189
  C      -9.032998     -3.248359      3.317713
  C     -10.357374     -3.704201      3.255628
  C     -11.421543     -2.868038      3.589288
  C     -11.189740     -1.548627      3.999027
  C     -12.326048     -0.654592      4.365144
  Cl    -12.755205     -0.801993      6.142052
  C      -9.867184     -1.086742      4.062732
  C      -8.806381     -1.923500      3.725083
  C      -0.448233     -4.570688      6.342710
  C      -1.945660     -4.307033      6.162968
  C      -2.748146     -4.562046      7.483300
  C      -3.051475     -6.010839      7.726898
  C      -2.153830     -6.860000      8.392238
  C      -2.401119     -8.228898      8.490741
  C      -3.561124     -8.786493      7.935154
  C      -3.801951    -10.256043      7.990433
  Cl     -3.186646    -11.084370      6.469728
  C      -4.483804     -7.935723      7.310906
  C      -4.232865     -6.569849      7.211412
  H      -4.807986     -2.208166      0.172995
  H      -3.936656     -0.664238      0.325415
  H      -3.085880     -2.104807     -0.267273
  H      -4.255988     -1.612278      2.530576
  H      -2.183980     -0.363446      2.100675
  H      -2.110503     -1.517668      3.447620
  H      -0.678169     -3.459037      3.394598
  H       1.309229     -4.585422      2.416140
  H       2.555517     -3.950486     -1.040282
  H       2.618585     -5.071676      0.359008
  H       1.130610     -1.934848     -0.972767
  H      -0.844597     -0.806804      0.012608
  H      -8.854907     -4.910279      5.505327
  H      -8.274349     -6.386567      4.705510
  H      -7.387059     -5.724555      6.103764
  H      -6.833763     -3.676223      4.813211
  H      -7.152561     -3.618666      2.356173
  H      -8.225989     -5.033144      2.446526
  H     -10.554085     -4.730391      2.936139
  H     -12.447099     -3.240949      3.533986
  H     -12.086582      0.403785      4.216559
  H     -13.246440     -0.909121      3.828535
  H      -9.671662     -0.059647      4.379622
  H      -7.781928     -1.545702      3.774679
  H      -0.051777     -3.909955      7.126439
  H       0.105716     -4.362941      5.415848
  H      -0.239880     -5.607517      6.640779
  H      -2.059779     -3.230545      5.960224
  H      -3.692821     -4.005260      7.399992
  H      -2.180657     -4.132485      8.323896
  H      -1.244095     -6.443699      8.830822
  H      -1.683159     -8.877788      8.997965
  H      -4.867160    -10.507043      8.034960
  H      -3.266516    -10.738906      8.814706
  H      -5.403034     -8.352752      6.891365
  H      -4.951752     -5.919158      6.709489
  N      -4.475857     -2.705330      4.893363
  N      -4.718742     -1.727795      5.453837
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706314825753
  N      -3.529965     -3.511835      2.215499
  C      -3.102222     -4.419713      1.141989
  C      -2.631175     -5.742233      1.734111
  N      -3.544933     -6.176295      2.821396
  C      -4.818008     -6.741102      2.307546
  C      -5.908768     -6.577521      3.359355
  N      -5.819180     -5.233653      3.931409
  Mo     -4.048793     -4.335686      3.936926
  N      -2.545715     -5.010917      5.041786
  C      -1.941089     -6.295853      4.689439
  C      -2.893214     -7.081050      3.801450
  H      -1.733418     -6.911844      5.580347
  H      -0.968219     -6.150484      4.177941
  H      -3.690988     -7.505118      4.425247
  H      -2.375674     -7.912169      3.289173
  H      -6.882638     -6.748796      2.869772
  H      -5.819086     -7.358332      4.139728
  H      -5.092478     -6.160457      1.416020
  H      -4.680748     -7.796182      2.008468
  H      -2.259612     -4.001734      0.566504
  H      -3.918641     -4.592672      0.412311
  H      -1.642257     -5.592416      2.187271
  H      -2.543450     -6.524688      0.958463
  C      -3.842195     -1.743875      0.453941
  C      -3.484502     -2.077224      1.904982
  C      -2.135721     -1.434096      2.352301
  C      -0.909504     -2.069108      1.764327
  C      -0.282560     -3.139795      2.422898
  C       0.816091     -3.785803      1.860955
  C       1.328975     -3.375060      0.622700
  C       2.511467     -4.057892      0.023010
  Cl      4.085792     -3.294764      0.573211
  C       0.720825     -2.293773     -0.030273
  C      -0.379918     -1.651144      0.533341
  C      -7.951417     -5.454532      5.204153
  C      -7.090836     -4.591222      4.276469
  C      -7.865334     -4.144915      3.005287
  C      -9.029602     -3.246949      3.317994
  C     -10.352670     -3.705050      3.244689
  C     -11.420966     -2.872315      3.573781
  C     -11.194762     -1.554028      3.990092
  C     -12.335393     -0.663529      4.351354
  Cl    -12.775828     -0.816803      6.125133
  C      -9.873626     -1.089867      4.064904
  C      -8.808643     -1.923230      3.732086
  C      -0.453525     -4.554178      6.370448
  C      -1.951040     -4.296107      6.182435
  C      -2.760711     -4.560580      7.496102
  C      -3.060092     -6.012194      7.727814
  C      -2.163712     -6.861060      8.395121
  C      -2.403888     -8.231991      8.481798
  C      -3.555485     -8.791982      7.911904
  C      -3.788240    -10.263360      7.953763
  Cl     -3.157205    -11.075867      6.430713
  C      -4.477723     -7.941925      7.285888
  C      -4.233966     -6.573927      7.198249
  H      -4.809185     -2.193366      0.185053
  H      -3.928231     -0.654449      0.332935
  H      -3.088020     -2.100609     -0.261398
  H      -4.246022     -1.599872      2.540116
  H      -2.168948     -0.361612      2.101665
  H      -2.095174     -1.516402      3.448938
  H      -0.681264     -3.474096      3.382904
  H       1.290251     -4.616287      2.390575
  H       2.524663     -3.982421     -1.069653
  H       2.584198     -5.107990      0.326356
  H       1.120464     -1.952466     -0.988247
  H      -0.839115     -0.809212      0.010473
  H      -8.854711     -4.908325      5.509518
  H      -8.272067     -6.382972      4.708122
  H      -7.387274     -5.722988      6.108606
  H      -6.834356     -3.671632      4.822724
  H      -7.144229     -3.613830      2.363724
  H      -8.215739     -5.030098      2.451005
  H     -10.545045     -4.730635      2.920515
  H     -12.445310     -3.247128      3.509301
  H     -12.097265      0.395765      4.207144
  H     -13.251574     -0.918664      3.807867
  H      -9.682412     -0.063494      4.386876
  H      -7.785405     -1.543409      3.791277
  H      -0.065080     -3.895647      7.160066
  H       0.105570     -4.339414      5.448354
  H      -0.242820     -5.591597      6.664600
  H      -2.068539     -3.219234      5.983094
  H      -3.706749     -4.006502      7.410296
  H      -2.199005     -4.134508      8.342226
  H      -1.260140     -6.442808      8.844477
  H      -1.686787     -8.880423      8.990836
  H      -4.852315    -10.520642      7.988629
  H      -3.256121    -10.749700      8.778135
  H      -5.390864     -8.361544      6.855823
  H      -4.952109     -5.923756      6.694460
  N      -4.477138     -2.691588      4.901651
  N      -4.724926     -1.712598      5.456902
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706324523804
  N      -3.535130     -3.511904      2.213070
  C      -3.107051     -4.420786      1.140671
  C      -2.635296     -5.742177      1.733992
  N      -3.548141     -6.175442      2.822056
  C      -4.820698     -6.741834      2.309446
  C      -5.910922     -6.578203      3.361299
  N      -5.822899     -5.233715      3.931908
  Mo     -4.053004     -4.333985      3.936047
  N      -2.549250     -5.008310      5.041164
  C      -1.943644     -6.292552      4.689003
  C      -2.895015     -7.079007      3.801825
  H      -1.735672     -6.907761      5.580426
  H      -0.971095     -6.145680      4.177369
  H      -3.692069     -7.504188      4.425763
  H      -2.376374     -7.909048      3.288791
  H      -6.884780     -6.750681      2.872114
  H      -5.820103     -7.357617      4.142908
  H      -5.095443     -6.162330      1.417253
  H      -4.682340     -7.797283      2.012048
  H      -2.264545     -4.002732      0.565064
  H      -3.923874     -4.594361      0.411656
  H      -1.646433     -5.591489      2.187004
  H      -2.547795     -6.525682      0.959342
  C      -3.845643     -1.745862      0.449024
  C      -3.489623     -2.078000      1.900708
  C      -2.142306     -1.433729      2.350408
  C      -0.913969     -2.069560      1.767964
  C      -0.287853     -3.137495      2.431732
  C       0.812213     -3.784901      1.874307
  C       1.327459     -3.378385      0.635592
  C       2.510792     -4.063621      0.040400
  Cl      4.084602     -3.298967      0.590017
  C       0.720448     -2.299459     -0.022281
  C      -0.381739     -1.655424      0.536861
  C      -7.955276     -5.456125      5.205542
  C      -7.095720     -4.593245      4.276559
  C      -7.870670     -4.148966      3.005285
  C      -9.031620     -3.246458      3.317012
  C     -10.356211     -3.701031      3.248854
  C     -11.421354     -2.863920      3.577174
  C     -11.190432     -1.544373      3.986967
  C     -12.327578     -0.648813      4.346475
  Cl    -12.763968     -0.791061      6.122200
  C      -9.867826     -1.083810      4.056508
  C      -8.806034     -1.921670      3.725010
  C      -0.457455     -4.546374      6.368482
  C      -1.956221     -4.293930      6.182553
  C      -2.763796     -4.563650      7.495844
  C      -3.056747     -6.016712      7.725896
  C      -2.155979     -6.862543      8.391011
  C      -2.389613     -8.234722      8.475624
  C      -3.538829     -8.799085      7.905526
  C      -3.764785    -10.271535      7.945186
  Cl     -3.132883    -11.079379      6.419961
  C      -4.465423     -7.952191      7.281481
  C      -4.228167     -6.582968      7.196030
  H      -4.811768     -2.196392      0.178903
  H      -3.932606     -0.656568      0.327636
  H      -3.090036     -2.102003     -0.265113
  H      -4.252431     -1.600570      2.534387
  H      -2.175400     -0.361932      2.096479
  H      -2.104917     -1.512917      3.447352
  H      -0.688408     -3.468742      3.392045
  H       1.285606     -4.613398      2.407702
  H       2.525655     -3.992427     -1.052525
  H       2.582587     -5.112589      0.347864
  H       1.122181     -1.961022     -0.980387
  H      -0.839955     -0.815260      0.010323
  H      -8.857444     -4.909027      5.512622
  H      -8.277896     -6.384192      4.710113
  H      -7.389745     -5.725251      6.108888
  H      -6.839898     -3.673012      4.822375
  H      -7.148957     -3.622738      2.360473
  H      -8.224858     -5.035224      2.455065
  H     -10.552460     -4.727415      2.929563
  H     -12.446838     -3.236261      3.516798
  H     -12.086928      0.409007      4.195775
  H     -13.245820     -0.904331      3.806646
  H      -9.672731     -0.056513      4.373191
  H      -7.781681     -1.544290      3.780512
  H      -0.070662     -3.886896      7.158124
  H       0.099521     -4.328707      5.445846
  H      -0.242328     -5.583198      6.661661
  H      -2.078013     -3.217105      5.985093
  H      -3.712071     -4.013201      7.411816
  H      -2.202549     -4.136632      8.341887
  H      -1.254212     -6.440738      8.840703
  H      -1.669256     -8.880562      8.983346
  H      -4.827644    -10.533645      7.981601
  H      -3.229128    -10.756792      8.767898
  H      -5.376901     -8.375350      6.851353
  H      -4.949660     -5.935303      6.693854
  N      -4.482139     -2.689432      4.898578
  N      -4.731407     -1.709687      5.451089
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706330078935
  N      -3.535550     -3.513347      2.215278
  C      -3.107566     -4.422909      1.143463
  C      -2.635283     -5.743689      1.737242
  N      -3.547743     -6.177321      2.825125
  C      -4.820273     -6.743472      2.313104
  C      -5.909839     -6.579754      3.365348
  N      -5.821863     -5.235415      3.936120
  Mo     -4.052103     -4.334934      3.939211
  N      -2.549307     -5.010954      5.044675
  C      -1.943389     -6.294661      4.691906
  C      -2.894238     -7.080909      3.804244
  H      -1.735756     -6.910118      5.583229
  H      -0.970846     -6.146509      4.180648
  H      -3.691027     -7.507047      4.427817
  H      -2.374991     -7.910073      3.290331
  H      -6.883928     -6.751976      2.876544
  H      -5.818555     -7.358862      4.147195
  H      -5.094981     -6.163921      1.420947
  H      -4.682119     -7.799098      2.016112
  H      -2.265239     -4.004888      0.567578
  H      -3.925006     -4.596653      0.415232
  H      -1.646800     -5.592109      2.190712
  H      -2.547038     -6.527358      0.962781
  C      -3.849826     -1.749249      0.449798
  C      -3.491551     -2.079974      1.901177
  C      -2.144870     -1.433277      2.349317
  C      -0.915900     -2.066374      1.765384
  C      -0.285591     -3.131723      2.429203
  C       0.814759     -3.777117      1.870162
  C       1.326066     -3.371211      0.629607
  C       2.509150     -4.055034      0.032379
  Cl      4.083017     -3.286120      0.575792
  C       0.715028     -2.294551     -0.028259
  C      -0.387383     -1.652464      0.532639
  C      -7.957076     -5.457902      5.205529
  C      -7.095314     -4.594932      4.278802
  C      -7.867370     -4.149450      3.006579
  C      -9.027499     -3.245320      3.316458
  C     -10.352700     -3.697202      3.242613
  C     -11.417534     -2.858820      3.568696
  C     -11.185722     -1.540428      3.981669
  C     -12.322453     -0.643242      4.338205
  Cl    -12.764310     -0.785207      6.112596
  C      -9.862515     -1.082644      4.056970
  C      -8.801043     -1.921803      3.727928
  C      -0.457486     -4.548296      6.371312
  C      -1.956633     -4.297100      6.186365
  C      -2.763764     -4.567314      7.499625
  C      -3.057081     -6.020195      7.729599
  C      -2.155866     -6.866680      8.393149
  C      -2.389674     -8.238907      8.476920
  C      -3.539660     -8.802473      7.907657
  C      -3.765950    -10.274856      7.946056
  Cl     -3.139586    -11.081097      6.417689
  C      -4.466903     -7.954736      7.285580
  C      -4.229358     -6.585606      7.200820
  H      -4.816062     -2.200466      0.181412
  H      -3.937569     -0.660098      0.327985
  H      -3.095051     -2.105359     -0.265215
  H      -4.254402     -1.602957      2.535244
  H      -2.180593     -0.361673      2.094793
  H      -2.105877     -1.511908      3.446203
  H      -0.683122     -3.462749      3.390799
  H       1.291361     -4.603736      2.403567
  H       2.520669     -3.986086     -1.060717
  H       2.583873     -5.103224      0.341760
  H       1.113859     -1.956273     -0.987591
  H      -0.848695     -0.813986      0.006179
  H      -8.857858     -4.909154      5.513651
  H      -8.282103     -6.384116      4.708219
  H      -7.392213     -5.730379      6.108267
  H      -6.839808     -3.675661      4.826521
  H      -7.143847     -3.625108      2.362304
  H      -8.222418     -5.035535      2.456556
  H     -10.549790     -4.722577      2.920707
  H     -12.443360     -3.229355      3.503791
  H     -12.079769      0.414239      4.188474
  H     -13.239455     -0.897185      3.795556
  H      -9.666496     -0.056309      4.376106
  H      -7.776395     -1.546048      3.788294
  H      -0.070884     -3.888870      7.161062
  H       0.098635     -4.329645      5.448460
  H      -0.241265     -5.585081      6.663835
  H      -2.079426     -3.220291      5.989200
  H      -3.711884     -4.016568      7.416238
  H      -2.201606     -4.140732      8.345391
  H      -1.253679     -6.445347      8.842378
  H      -1.668990     -8.885258      8.983457
  H      -4.828748    -10.536727      7.985767
  H      -3.227666    -10.761391      8.766269
  H      -5.379128     -8.377335      6.856535
  H      -4.951363     -5.937264      6.700267
  N      -4.482549     -2.689562      4.898845
  N      -4.735265     -1.707996      5.446240
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706332621102
  N      -3.537340     -3.512861      2.213831
  C      -3.109064     -4.422806      1.142287
  C      -2.635999     -5.743098      1.736486
  N      -3.548311     -6.177347      2.824255
  C      -4.821157     -6.743137      2.312566
  C      -5.910166     -6.579520      3.365461
  N      -5.821861     -5.235374      3.937007
  Mo     -4.052302     -4.334290      3.938533
  N      -2.550088     -5.011206      5.044152
  C      -1.943941     -6.294870      4.691263
  C      -2.894544     -7.081092      3.803157
  H      -1.736434     -6.910332      5.582597
  H      -0.971374     -6.146249      4.180211
  H      -3.691103     -7.507862      4.426595
  H      -2.374946     -7.909782      3.288833
  H      -6.884600     -6.751359      2.877225
  H      -5.818421     -7.358874      4.147011
  H      -5.096162     -6.163361      1.420658
  H      -4.683403     -7.798793      2.015411
  H      -2.267017     -4.004589      0.566131
  H      -3.926732     -4.597040      0.414429
  H      -1.647793     -5.590415      2.190243
  H      -2.546737     -6.526792      0.962128
  C      -3.851557     -1.750168      0.447149
  C      -3.493681     -2.079718      1.898853
  C      -2.147326     -1.432298      2.347136
  C      -0.917826     -2.066693      1.765717
  C      -0.288105     -3.130476      2.432615
  C       0.812764     -3.777168      1.876086
  C       1.325243     -3.374150      0.635080
  C       2.508895     -4.059420      0.040632
  Cl      4.082232     -3.288663      0.582822
  C       0.714848     -2.298975     -0.025842
  C      -0.388086     -1.655595      0.532539
  C      -7.958703     -5.458930      5.203558
  C      -7.095506     -4.594834      4.279238
  C      -7.866170     -4.147151      3.007018
  C      -9.026367     -3.243217      3.317273
  C     -10.351683     -3.693877      3.238380
  C     -11.416852     -2.855937      3.564544
  C     -11.185288     -1.539157      3.982730
  C     -12.322359     -0.642447      4.339367
  Cl    -12.767305     -0.788252      6.112641
  C      -9.861937     -1.082622      4.063165
  C      -8.800124     -1.921311      3.734001
  C      -0.457469     -4.546587      6.368690
  C      -1.957041     -4.296715      6.185280
  C      -2.762754     -4.567318      7.499366
  C      -3.054973     -6.020358      7.729664
  C      -2.152772     -6.866322      8.392520
  C      -2.385551     -8.238778      8.476039
  C      -3.535464     -8.803015      7.907221
  C      -3.760665    -10.275555      7.945071
  Cl     -3.137816    -11.080036      6.414379
  C      -4.463667     -7.955780      7.285854
  C      -4.227160     -6.586481      7.201304
  H      -4.817929     -2.201267      0.179049
  H      -3.938898     -0.661075      0.324524
  H      -3.096825     -2.107128     -0.267492
  H      -4.256828     -1.602302      2.532273
  H      -2.182716     -0.361174      2.090572
  H      -2.109462     -1.508976      3.444187
  H      -0.686380     -3.459187      3.394733
  H       1.288993     -4.602445      2.411902
  H       2.521147     -3.993663     -1.052655
  H       2.583547     -5.106691      0.353123
  H       1.114640     -1.962848     -0.985530
  H      -0.848763     -0.818213      0.003776
  H      -8.858549     -4.909344      5.512934
  H      -8.285377     -6.383381      4.704012
  H      -7.394308     -5.734567      6.105638
  H      -6.840224     -3.676865      4.829168
  H      -7.141950     -3.622454      2.363799
  H      -8.221270     -5.032451      2.455715
  H     -10.548676     -4.717993      2.912433
  H     -12.442691     -3.225723      3.495662
  H     -12.079153      0.415314      4.192453
  H     -13.238477     -0.894920      3.794542
  H      -9.665944     -0.057589      4.386471
  H      -7.775505     -1.546181      3.798582
  H      -0.070622     -3.886890      7.158089
  H       0.097340     -4.327332      5.445184
  H      -0.240012     -5.583221      6.660861
  H      -2.081030     -3.220045      5.988029
  H      -3.711330     -4.017239      7.416658
  H      -2.200046     -4.140262      8.344557
  H      -1.250641     -6.444418      8.841321
  H      -1.664088     -8.884733      8.981969
  H      -4.823156    -10.538275      7.987360
  H      -3.219840    -10.762377      8.763443
  H      -5.375705     -8.379051      6.857072
  H      -4.949740     -5.938501      6.701104
  N      -4.484393     -2.687975      4.895439
  N      -4.740396     -1.704553      5.438152
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706334217008
  N      -3.537326     -3.514004      2.212929
  C      -3.107867     -4.424032      1.141810
  C      -2.634391     -5.743934      1.736638
  N      -3.547106     -6.178418      2.824108
  C      -4.819922     -6.744209      2.311925
  C      -5.909222     -6.580977      3.364639
  N      -5.821300     -5.236977      3.937005
  Mo     -4.052006     -4.335292      3.937959
  N      -2.550656     -5.012205      5.044804
  C      -1.943842     -6.295796      4.692309
  C      -2.893535     -7.082250      3.803264
  H      -1.736686     -6.911013      5.583866
  H      -0.970985     -6.146818      4.181923
  H      -3.690203     -7.509784      4.426013
  H      -2.373135     -7.910353      3.288853
  H      -6.883597     -6.752563      2.876219
  H      -5.817613     -7.360694      4.145843
  H      -5.094733     -6.164341      1.420036
  H      -4.682005     -7.799804      2.014638
  H      -2.265769     -4.005311      0.566115
  H      -3.924999     -4.598872      0.413500
  H      -1.646478     -5.590509      2.190802
  H      -2.544334     -6.527878      0.962626
  C      -3.852780     -1.752321      0.445513
  C      -3.494943     -2.080885      1.897459
  C      -2.149135     -1.431977      2.345515
  C      -0.919167     -2.065354      1.763974
  C      -0.288401     -3.128440      2.431000
  C       0.813173     -3.774075      1.874607
  C       1.325283     -3.370702      0.633579
  C       2.509819     -4.054728      0.039438
  Cl      4.082116     -3.281491      0.580925
  C       0.713756     -2.296269     -0.027544
  C      -0.389840     -1.653923      0.530714
  C      -7.959072     -5.462301      5.201740
  C      -7.095244     -4.597042      4.279016
  C      -7.865492     -4.148207      3.006826
  C      -9.024809     -3.243302      3.317696
  C     -10.350620     -3.692396      3.238587
  C     -11.414821     -2.853436      3.565351
  C     -11.181762     -1.537206      3.984418
  C     -12.317835     -0.639494      4.341746
  Cl    -12.761450     -0.784463      6.115374
  C      -9.857868     -1.082232      4.065084
  C      -8.797026     -1.921915      3.735283
  C      -0.458870     -4.546627      6.370186
  C      -1.958464     -4.297227      6.186114
  C      -2.764526     -4.567918      7.500081
  C      -3.056591     -6.020967      7.730669
  C      -2.154855     -6.866656      8.394489
  C      -2.387830     -8.239071      8.478492
  C      -3.537460     -8.803510      7.909251
  C      -3.762921    -10.275989      7.947903
  Cl     -3.141877    -11.081119      6.416884
  C      -4.465152     -7.956537      7.286772
  C      -4.228481     -6.587308      7.201707
  H      -4.818527     -2.204723      0.177324
  H      -3.941482     -0.663366      0.322551
  H      -3.097459     -2.108528     -0.268880
  H      -4.258551     -1.603690      2.530450
  H      -2.185549     -0.360933      2.088836
  H      -2.111150     -1.508464      3.442575
  H      -0.686302     -3.457347      3.393197
  H       1.290336     -4.598697      2.410616
  H       2.521895     -3.989687     -1.053899
  H       2.585886     -5.101694      0.352620
  H       1.113207     -1.959895     -0.987291
  H      -0.851356     -0.817061      0.001848
  H      -8.858643     -4.912498      5.511566
  H      -8.286295     -6.385797      4.700782
  H      -7.395190     -5.739552      6.103657
  H      -6.840732     -3.679698      4.830243
  H      -7.140893     -3.623804      2.363780
  H      -8.221451     -5.032880      2.455071
  H     -10.548869     -4.716035      2.911890
  H     -12.441063     -3.222094      3.496348
  H     -12.073943      0.418052      4.194368
  H     -13.234585     -0.891394      3.797716
  H      -9.660598     -0.057681      4.389150
  H      -7.772020     -1.547867      3.800040
  H      -0.072364     -3.886339      7.159257
  H       0.096066     -4.327867      5.446631
  H      -0.241271     -5.583027      6.663113
  H      -2.082894     -3.220638      5.988746
  H      -3.713258     -4.018125      7.416878
  H      -2.202386     -4.140494      8.345438
  H      -1.252903     -6.444598      8.843514
  H      -1.666670     -8.884838      8.985101
  H      -4.825403    -10.538552      7.991427
  H      -3.221293    -10.762571      8.765892
  H      -5.376828     -8.380011      6.857417
  H      -4.950543     -5.939491      6.700552
  N      -4.486267     -2.688397      4.892554
  N      -4.744777     -1.703643      5.431916
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706335395436
  N      -3.537161     -3.514843      2.211184
  C      -3.106571     -4.424846      1.140494
  C      -2.632927     -5.744434      1.735991
  N      -3.546087     -6.178804      2.823215
  C      -4.818776     -6.744663      2.310493
  C      -5.908448     -6.581879      3.362903
  N      -5.820925     -5.238059      3.935958
  Mo     -4.051989     -4.335785      3.936403
  N      -2.551307     -5.012315      5.044319
  C      -1.943932     -6.295866      4.692424
  C      -2.892912     -7.082610      3.802785
  H      -1.737010     -6.910746      5.584258
  H      -0.970822     -6.146912      4.182525
  H      -3.689837     -7.510466      4.424970
  H      -2.371948     -7.910478      3.288604
  H      -6.882691     -6.753280      2.874161
  H      -5.817120     -7.362015      4.143725
  H      -5.093394     -6.164718      1.418600
  H      -4.680603     -7.800150      2.012971
  H      -2.264301     -4.005753      0.565324
  H      -3.922947     -4.600288      0.411478
  H      -1.645220     -5.590576      2.190484
  H      -2.542336     -6.528700      0.962383
  C      -3.852597     -1.753729      0.443261
  C      -3.495532     -2.081699      1.895564
  C      -2.150191     -1.432053      2.344089
  C      -0.919747     -2.065122      1.763209
  C      -0.289008     -3.127979      2.430659
  C       0.813226     -3.773190      1.875024
  C       1.326006     -3.369604      0.634357
  C       2.511437     -4.052921      0.041165
  Cl      4.082728     -3.278092      0.583207
  C       0.714426     -2.295481     -0.027227
  C      -0.389800     -1.653559      0.530247
  C      -7.958865     -5.465384      5.200027
  C      -7.095000     -4.598870      4.278396
  C      -7.865467     -4.148964      3.006584
  C      -9.024252     -3.243733      3.318650
  C     -10.350346     -3.692069      3.240474
  C     -11.413773     -2.852623      3.568573
  C     -11.179604     -1.536759      3.988125
  C     -12.314911     -0.638677      4.347009
  Cl    -12.755879     -0.783276      6.121309
  C      -9.855381     -1.082515      4.067838
  C      -8.795320     -1.922647      3.736656
  C      -0.460281     -4.545663      6.370470
  C      -1.959815     -4.296587      6.185537
  C      -2.766354     -4.567165      7.499318
  C      -3.058276     -6.020235      7.730169
  C      -2.157063     -6.865601      8.395090
  C      -2.390238     -8.237952      8.479687
  C      -3.539490     -8.802666      7.909961
  C      -3.765163    -10.275105      7.949679
  Cl     -3.145152    -11.081296      6.418838
  C      -4.466591     -7.956032      7.286164
  C      -4.229764     -6.586867      7.200516
  H      -4.817619     -2.207298      0.174391
  H      -3.942510     -0.664892      0.320038
  H      -3.096357     -2.109142     -0.270552
  H      -4.259677     -1.604619      2.527930
  H      -2.186858     -0.361034      2.087395
  H      -2.112759     -1.508416      3.441189
  H      -0.687381     -3.456961      3.392636
  H       1.290411     -4.597562      2.411397
  H       2.524105     -3.988348     -1.052197
  H       2.588216     -5.099690      0.354839
  H       1.114322     -1.959042     -0.986773
  H      -0.851377     -0.816954      0.001022
  H      -8.858675     -4.915991      5.509937
  H      -8.285749     -6.388452      4.698087
  H      -7.395396     -5.743287      6.102008
  H      -6.841193     -3.681917      4.830505
  H      -7.140932     -3.624033      2.363883
  H      -8.221816     -5.032936      2.453985
  H     -10.549479     -4.715417      2.913394
  H     -12.440299     -3.220644      3.500319
  H     -12.070983      0.418793      4.199125
  H     -13.232539     -0.890422      3.804392
  H      -9.657235     -0.058262      4.392315
  H      -7.770030     -1.549233      3.800595
  H      -0.074094     -3.884702      7.159134
  H       0.094991     -4.327666      5.446923
  H      -0.242748     -5.581799      6.664372
  H      -2.084541     -3.220109      5.987814
  H      -3.715221     -4.017659      7.415467
  H      -2.204967     -4.139318      8.344936
  H      -1.255343     -6.443366      8.844425
  H      -1.669462     -8.883483      8.987156
  H      -4.827650    -10.537517      7.994018
  H      -3.223115    -10.761176      8.767694
  H      -5.377885     -8.379699      6.856179
  H      -4.951292     -5.939284      6.698301
  N      -4.488211     -2.688467      4.889085
  N      -4.748323     -1.702742      5.426019
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706335483394
  N      -3.536937     -3.515653      2.209712
  C      -3.105520     -4.425651      1.139415
  C      -2.632019     -5.745055      1.735477
  N      -3.545574     -6.179031      2.822524
  C      -4.818093     -6.744931      2.309376
  C      -5.908117     -6.582445      3.361434
  N      -5.820863     -5.238793      3.934939
  Mo     -4.052177     -4.336165      3.935025
  N      -2.551956     -5.012273      5.043719
  C      -1.944265     -6.295792      4.692354
  C      -2.892831     -7.082749      3.802466
  H      -1.737559     -6.910456      5.584396
  H      -0.970967     -6.146999      4.182771
  H      -3.690041     -7.510545      4.424317
  H      -2.371597     -7.910658      3.288640
  H      -6.882175     -6.753700      2.872263
  H      -5.817153     -7.362881      4.142002
  H      -5.092492     -6.164899      1.417464
  H      -4.679740     -7.800335      2.011664
  H      -2.262977     -4.006470      0.564709
  H      -3.921236     -4.601473      0.409751
  H      -1.644450     -5.591091      2.190244
  H      -2.541185     -6.529610      0.962202
  C      -3.851976     -1.754884      0.441350
  C      -3.495658     -2.082531      1.893941
  C      -2.150725     -1.432452      2.343058
  C      -0.919812     -2.065129      1.762751
  C      -0.289053     -3.127837      2.430431
  C       0.813734     -3.772594      1.875339
  C       1.327034     -3.368679      0.634997
  C       2.513152     -4.051354      0.042421
  Cl      4.083669     -3.275313      0.584986
  C       0.715386     -2.294751     -0.026831
  C      -0.389376     -1.653284      0.530091
  C      -7.958761     -5.467739      5.198882
  C      -7.095027     -4.600273      4.277948
  C      -7.865697     -4.149414      3.006517
  C      -9.024086     -3.243970      3.319511
  C     -10.350366     -3.691890      3.242384
  C     -11.413223     -2.852120      3.571563
  C     -11.178243     -1.536431      3.991173
  C     -12.312975     -0.638100      4.351287
  Cl    -12.751705     -0.782279      6.126187
  C      -9.853809     -1.082579      4.069807
  C      -8.794330     -1.923010      3.737539
  C      -0.461597     -4.544913      6.370687
  C      -1.961054     -4.296069      6.184917
  C      -2.768095     -4.566495      7.498450
  C      -3.059813     -6.019581      7.729578
  C      -2.158898     -6.864533      8.395407
  C      -2.391992     -8.236869      8.480519
  C      -3.540832     -8.801987      7.910421
  C      -3.766383    -10.274447      7.950971
  Cl     -3.146748    -11.081444      6.420412
  C      -4.467625     -7.955768      7.285602
  C      -4.230889     -6.586624      7.199450
  H      -4.816402     -2.209326      0.171790
  H      -3.942800     -0.666138      0.317965
  H      -3.094919     -2.109666     -0.271916
  H      -4.260281     -1.605535      2.525765
  H      -2.187595     -0.361422      2.086451
  H      -2.113794     -1.508852      3.440180
  H      -0.687831     -3.457035      3.392166
  H       1.290913     -4.596859      2.411882
  H       2.526240     -3.986989     -1.050949
  H       2.590518     -5.098010      0.356331
  H       1.115653     -1.958112     -0.986155
  H      -0.851037     -0.816848      0.000672
  H      -8.858942     -4.918915      5.508735
  H      -8.285021     -6.390664      4.696307
  H      -7.395576     -5.745833      6.100979
  H      -6.841670     -3.683577      4.830672
  H      -7.141171     -3.623967      2.364224
  H      -8.222274     -5.032815      2.453165
  H     -10.550107     -4.715116      2.915280
  H     -12.439959     -3.219713      3.504105
  H     -12.069095      0.419310      4.202880
  H     -13.231317     -0.889842      3.809876
  H      -9.655081     -0.058448      4.394314
  H      -7.768819     -1.550044      3.800583
  H      -0.075779     -3.883488      7.159145
  H       0.094140     -4.327466      5.447284
  H      -0.244212     -5.580879      6.665305
  H      -2.085916     -3.219665      5.986856
  H      -3.717071     -4.017247      7.414030
  H      -2.207289     -4.138283      8.344253
  H      -1.257459     -6.442013      8.845045
  H      -1.671452     -8.882083      8.988734
  H      -4.828838    -10.536922      7.995780
  H      -3.224069    -10.759960      8.769140
  H      -5.378607     -8.379706      6.855217
  H      -4.952141     -5.939365      6.696440
  N      -4.489721     -2.688442      4.886523
  N      -4.750494     -1.702115      5.422005
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706335845031
  N      -3.536708     -3.516301      2.208472
  C      -3.104696     -4.426312      1.138530
  C      -2.631399     -5.745586      1.735047
  N      -3.545259     -6.179142      2.821960
  C      -4.817626     -6.745035      2.308534
  C      -5.907901     -6.582810      3.360328
  N      -5.820771     -5.239354      3.934228
  Mo     -4.052302     -4.336402      3.933874
  N      -2.552359     -5.012117      5.043049
  C      -1.944533     -6.295618      4.692158
  C      -2.892902     -7.082730      3.802235
  H      -1.738024     -6.910147      5.584353
  H      -0.971099     -6.147011      4.182774
  H      -3.690367     -7.510246      4.423947
  H      -2.371609     -7.910846      3.288798
  H      -6.881786     -6.753888      2.870729
  H      -5.817290     -7.363509      4.140680
  H      -5.091871     -6.164862      1.416657
  H      -4.679169     -7.800365      2.010606
  H      -2.261881     -4.007177      0.564176
  H      -3.919910     -4.602381      0.408360
  H      -1.643939     -5.591614      2.190052
  H      -2.540418     -6.530369      0.962025
  C      -3.851262     -1.755841      0.439680
  C      -3.495552     -2.083234      1.892489
  C      -2.150968     -1.432893      2.342163
  C      -0.919620     -2.065310      1.762506
  C      -0.288891     -3.127819      2.430526
  C       0.814328     -3.772310      1.875983
  C       1.328089     -3.368311      0.635858
  C       2.514679     -4.050651      0.043839
  Cl      4.084680     -3.273685      0.586645
  C       0.716457     -2.294589     -0.026310
  C      -0.388732     -1.653390      0.530065
  C      -7.958597     -5.469658      5.198181
  C      -7.095000     -4.601379      4.277881
  C      -7.865721     -4.149466      3.006834
  C      -9.023951     -3.244078      3.320575
  C     -10.350297     -3.691850      3.243839
  C     -11.412913     -2.852074      3.573825
  C     -11.177583     -1.536589      3.993847
  C     -12.312066     -0.638291      4.354830
  Cl    -12.749519     -0.782614      6.130059
  C      -9.853072     -1.082879      4.072077
  C      -8.793850     -1.923294      3.739015
  C      -0.462449     -4.544218      6.370523
  C      -1.961842     -4.295515      6.184158
  C      -2.769267     -4.565619      7.497504
  C      -3.061054     -6.018656      7.728877
  C      -2.160371     -6.863419      8.395238
  C      -2.393491     -8.235742      8.480641
  C      -3.542124     -8.801019      7.910325
  C      -3.767663    -10.273485      7.951309
  Cl     -3.148549    -11.080916      6.420773
  C      -4.468705     -7.954968      7.284948
  C      -4.231929     -6.585858      7.198503
  H      -4.815288     -2.210823      0.169608
  H      -3.942623     -0.667163      0.316122
  H      -3.093616     -2.110292     -0.273132
  H      -4.260566     -1.606272      2.523862
  H      -2.187948     -0.361876      2.085494
  H      -2.114515     -1.509219      3.439310
  H      -0.688047     -3.457077      3.392085
  H       1.291437     -4.596452      2.412771
  H       2.528059     -3.986617     -1.049547
  H       2.592448     -5.097173      0.358093
  H       1.117091     -1.957891     -0.985460
  H      -0.850396     -0.817121      0.000391
  H      -8.859120     -4.921410      5.508047
  H      -8.284250     -6.392473      4.695030
  H      -7.395592     -5.747942      6.100331
  H      -6.841844     -3.685007      4.831252
  H      -7.141122     -3.623427      2.365112
  H      -8.222309     -5.032346      2.452657
  H     -10.550264     -4.714933      2.916433
  H     -12.439746     -3.219444      3.506627
  H     -12.068312      0.419137      4.206337
  H     -13.230784     -0.890014      3.814052
  H      -9.654147     -0.058880      4.396876
  H      -7.768226     -1.550578      3.801713
  H      -0.076921     -3.882518      7.158890
  H       0.093692     -4.327123      5.447281
  H      -0.245214     -5.580092      6.665585
  H      -2.086735     -3.219178      5.985692
  H      -3.718219     -4.016397      7.412691
  H      -2.208708     -4.137230      8.343387
  H      -1.259096     -6.440801      8.845111
  H      -1.673148     -8.880816      8.989312
  H      -4.830105    -10.535943      7.996563
  H      -3.225080    -10.758718      8.769463
  H      -5.379571     -8.378974      6.854386
  H      -4.953006     -5.938752      6.695057
  N      -4.490788     -2.688295      4.884519
  N      -4.751771     -1.701474      5.418892
94
Coordinates from ORCA-job /scratch/magstr/orcajob__5655525-6hQy/orca E -7203.706335852220
  N      -3.536586     -3.516662      2.207886
  C      -3.104248     -4.426707      1.138169
  C      -2.631127     -5.745926      1.734933
  N      -3.545197     -6.179226      2.821741
  C      -4.817482     -6.745065      2.308150
  C      -5.907919     -6.582997      3.359783
  N      -5.820784     -5.239706      3.933994
  Mo     -4.052423     -4.336555      3.933325
  N      -2.552605     -5.012014      5.042740
  C      -1.944792     -6.295542      4.692162
  C      -2.893107     -7.082714      3.802260
  H      -1.738481     -6.910031      5.584441
  H      -0.971262     -6.147057      4.182917
  H      -3.690741     -7.509934      4.423958
  H      -2.371872     -7.911045      3.289105
  H      -6.881674     -6.753877      2.869837
  H      -5.817604     -7.363885      4.139983
  H      -5.091623     -6.164744      1.416333
  H      -4.679000     -7.800351      2.010059
  H      -2.261238     -4.007659      0.564029
  H      -3.919207     -4.602851      0.407727
  H      -1.643748     -5.591977      2.190119
  H      -2.540054     -6.530817      0.962031
  C      -3.850851     -1.756411      0.438803
  C      -3.495408     -2.083642      1.891710
  C      -2.151011     -1.433174      2.341656
  C      -0.919421     -2.065456      1.762361
  C      -0.288659     -3.127790      2.430614
  C       0.814759     -3.772173      1.876351
  C       1.328689     -3.368235      0.636274
  C       2.515445     -4.050501      0.044511
  Cl      4.085272     -3.273038      0.587167
  C       0.717034     -2.294666     -0.026123
  C      -0.388354     -1.653574      0.529984
  C      -7.958691     -5.470780      5.197789
  C      -7.095064     -4.601994      4.278044
  C      -7.865603     -4.149220      3.007212
  C      -9.023800     -3.243926      3.321290
  C     -10.350159     -3.691636      3.244327
  C     -11.412764     -2.851960      3.574618
  C     -11.177395     -1.536649      3.995162
  C     -12.311853     -0.638442      4.356435
  Cl    -12.749125     -0.783119      6.131698
  C      -9.852873     -1.083008      4.073627
  C      -8.793671     -1.923315      3.740279
  C      -0.462922     -4.543785      6.370436
  C      -1.962297     -4.295197      6.183814
  C      -2.769888     -4.565079      7.497076
  C      -3.061692     -6.018085      7.728605
  C      -2.161036     -6.862740      8.395131
  C      -2.394049     -8.235089      8.480569
  C      -3.542562     -8.800479      7.910135
  C      -3.767955    -10.272970      7.951105
  Cl     -3.149171    -11.080301      6.420385
  C      -4.469151     -7.954517      7.284637
  C      -4.232460     -6.585402      7.198149
  H      -4.814764     -2.211525      0.168558
  H      -3.942310     -0.667758      0.315122
  H      -3.093001     -2.110857     -0.273802
  H      -4.260613     -1.606668      2.522858
  H      -2.188064     -0.362185      2.084852
  H      -2.114781     -1.509385      3.438818
  H      -0.687962     -3.457015      3.392124
  H       1.291866     -4.596204      2.413312
  H       2.528861     -3.986782     -1.048892
  H       2.593426     -5.096912      0.359077
  H       1.117826     -1.957989     -0.985213
  H      -0.850035     -0.817417      0.000147
  H      -8.859371     -4.922847      5.507739
  H      -8.284059     -6.393440      4.694168
  H      -7.395813     -5.749381      6.099921
  H      -6.841899     -3.685965      4.831998
  H      -7.140817     -3.622849      2.365985
  H      -8.222151     -5.031753      2.452449
  H     -10.550121     -4.714588      2.916513
  H     -12.439616     -3.219232      3.507216
  H     -12.068137      0.419021      4.208138
  H     -13.230617     -0.890083      3.815701
  H      -9.653969     -0.059130      4.398819
  H      -7.768014     -1.550719      3.803164
  H      -0.077591     -3.882030      7.158851
  H       0.093435     -4.326719      5.447321
  H      -0.245718     -5.579645      6.665580
  H      -2.087208     -3.218902      5.985076
  H      -3.718815     -4.015851      7.412099
  H      -2.209345     -4.136615      8.342940
  H      -1.259865     -6.440048      8.845144
  H      -1.673731     -8.880087      8.989371
  H      -4.830363    -10.535528      7.996627
  H      -3.225117    -10.758156      8.769117
  H      -5.379962     -8.378581      6.854014
  H      -4.953531     -5.938394      6.694572
  N      -4.491345     -2.688162      4.883499
  N      -4.752230     -1.700974      5.417176
