68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.016855573927
  N      -4.170265     -4.758843      2.006667
  C      -4.284530     -5.986465      1.269352
  C      -2.885066     -6.685433      1.256488
  N      -2.431502     -7.076221      2.545745
  C      -3.194790     -8.048497      3.259653
  C      -3.880240     -7.434065      4.502545
  N      -4.527919     -6.188646      4.147628
  Mo     -4.141164     -4.087918      3.885370
  N      -2.381461     -4.772200      4.305766
  C      -1.184549     -5.125112      3.575111
  C      -1.203508     -6.613263      3.109092
  H      -0.293303     -4.963063      4.184727
  H      -1.125192     -4.461460      2.709785
  H      -0.965972     -7.249004      3.963876
  H      -0.395626     -6.706299      2.373986
  H      -4.614257     -8.135551      4.899333
  H      -3.131501     -7.262197      5.284508
  H      -3.953850     -8.466482      2.597456
  H      -2.551157     -8.864005      3.607491
  H      -4.575079     -5.794860      0.234732
  H      -5.043104     -6.627205      1.724314
  H      -2.159084     -6.008044      0.802093
  H      -2.992680     -7.568129      0.612747
  C      -3.605072     -3.695005      1.380601
  C      -3.604786     -3.332992      0.027117
  C      -2.991727     -2.145757     -0.320970
  C      -2.356982     -1.379544      0.652146
  C      -2.371331     -1.804760      1.977454
  C      -1.564161     -1.175189      3.034107
  O      -1.176537     -1.824935      4.007798
  C      -1.253057      0.264370      2.918150
  O      -1.384132      1.034122      2.014416
  Br     -0.551677      0.909307      4.648960
  N      -3.019098     -2.941320      2.328029
  C      -5.865670     -6.072031      4.207156
  C      -6.903899     -6.984164      4.443014
  C      -8.199350     -6.521260      4.326059
  C      -8.445718     -5.198117      3.967131
  C      -7.374079     -4.336268      3.771796
  C      -7.596260     -2.934846      3.360895
  O      -8.709858     -2.441142      3.188668
  C      -6.377694     -2.189759      3.187253
  O      -5.213616     -2.619092      3.390731
  Br     -6.563901     -0.354151      2.673271
  N      -6.111106     -4.774954      3.931154
  C      -2.515390     -5.030571      5.629266
  C      -1.616798     -5.546882      6.569596
  C      -2.093528     -5.818254      7.838082
  C      -3.434801     -5.600122      8.131932
  C      -4.277464     -5.042743      7.172925
  C      -5.697328     -4.844552      7.535675
  O      -6.234651     -5.489305      8.431308
  C      -6.435097     -3.803521      6.802908
  O      -6.000802     -2.975416      6.034564
  Br     -8.327510     -3.807823      7.259849
  N      -3.809978     -4.739034      5.942986
  H      -4.096664     -3.941061     -0.713100
  H      -2.986476     -1.818150     -1.348529
  H      -1.831110     -0.479036      0.384410
  H      -6.705657     -8.012464      4.691659
  H      -9.027450     -7.191387      4.494440
  H      -9.444402     -4.816455      3.832075
  H      -0.590437     -5.729977      6.299996
  H      -1.435778     -6.224367      8.589885
  H      -3.853357     -5.845807      9.094361
  N      -3.232213     -2.491855      4.963929
  N      -2.697937     -1.553699      5.597899
  H      -1.827385     -1.853545      6.050565
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.049916458491
  N      -4.165162     -4.747312      2.003926
  C      -4.268585     -5.977350      1.261747
  C      -2.867992     -6.676516      1.250140
  N      -2.412496     -7.071295      2.545903
  C      -3.176591     -8.053187      3.254191
  C      -3.880871     -7.446717      4.490326
  N      -4.539485     -6.206241      4.140024
  Mo     -4.154632     -4.091224      3.904769
  N      -2.378469     -4.779277      4.342215
  C      -1.176939     -5.118114      3.608616
  C      -1.184806     -6.601861      3.121758
  H      -0.285814     -4.956843      4.226244
  H      -1.116342     -4.442590      2.749891
  H      -0.946291     -7.246192      3.974772
  H      -0.366898     -6.684319      2.388932
  H      -4.616088     -8.158218      4.879703
  H      -3.139349     -7.272365      5.282479
  H      -3.930336     -8.475620      2.582566
  H      -2.528801     -8.871125      3.605083
  H      -4.557321     -5.781540      0.223089
  H      -5.028119     -6.623631      1.711129
  H      -2.141362     -5.992479      0.798631
  H      -2.970183     -7.559694      0.596669
  C      -3.603012     -3.680074      1.389562
  C      -3.607545     -3.304633      0.032875
  C      -3.006854     -2.119369     -0.329504
  C      -2.353365     -1.355582      0.630648
  C      -2.337197     -1.778256      1.956571
  C      -1.438196     -1.116077      2.917045
  O      -0.939384     -1.744189      3.846647
  C      -1.134851      0.336222      2.719689
  O      -1.370589      1.057226      1.796367
  Br     -0.242040      1.071719      4.326602
  N      -3.004659     -2.917013      2.337991
  C      -5.879716     -6.093149      4.184849
  C      -6.920460     -7.012513      4.399352
  C      -8.221155     -6.549035      4.269776
  C      -8.471733     -5.219689      3.921149
  C      -7.400106     -4.347814      3.747686
  C      -7.628406     -2.939170      3.349192
  O      -8.750248     -2.459123      3.171699
  C      -6.408016     -2.172510      3.196273
  O      -5.243148     -2.600588      3.409000
  Br     -6.594875     -0.335814      2.700747
  N      -6.134321     -4.789211      3.919019
  C      -2.533078     -5.046977      5.662323
  C      -1.635513     -5.571905      6.602454
  C      -2.116466     -5.862754      7.867454
  C      -3.461050     -5.650227      8.162047
  C      -4.307685     -5.076119      7.211690
  C      -5.724957     -4.881717      7.614958
  O      -6.231515     -5.559806      8.501200
  C      -6.493884     -3.786511      6.956116
  O      -6.065784     -2.922357      6.234651
  Br     -8.376268     -3.795431      7.463647
  N      -3.837210     -4.759586      5.976903
  H      -4.107758     -3.916658     -0.707133
  H      -3.016373     -1.794600     -1.364170
  H      -1.817742     -0.458996      0.348466
  H      -6.720064     -8.048362      4.640934
  H      -9.052930     -7.228361      4.421980
  H      -9.475502     -4.839163      3.777725
  H      -0.601206     -5.747433      6.333341
  H      -1.455541     -6.278392      8.620019
  H      -3.880770     -5.907581      9.127114
  N      -3.295358     -2.505521      5.048079
  N      -2.820630     -1.613309      5.720806
  H      -1.947633     -1.902357      6.203441
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.067464096090
  N      -4.158290     -4.751091      1.971249
  C      -4.262210     -5.995922      1.242454
  C      -2.873352     -6.714999      1.225209
  N      -2.400481     -7.099765      2.528998
  C      -3.163921     -8.074681      3.260200
  C      -3.873930     -7.453680      4.485389
  N      -4.549433     -6.225038      4.134949
  Mo     -4.148551     -4.094656      3.901214
  N      -2.340991     -4.800730      4.348175
  C      -1.151164     -5.141514      3.592873
  C      -1.161065     -6.622882      3.094334
  H      -0.248273     -4.979319      4.203383
  H      -1.098756     -4.459958      2.735230
  H      -0.912199     -7.271050      3.948235
  H      -0.340348     -6.707004      2.355126
  H      -4.607565     -8.167448      4.891562
  H      -3.128853     -7.266730      5.276363
  H      -3.921949     -8.510672      2.593600
  H      -2.513092     -8.895265      3.620483
  H      -4.560043     -5.806718      0.199301
  H      -5.025209     -6.634699      1.701625
  H      -2.142583     -6.038825      0.757721
  H      -2.987090     -7.605470      0.571386
  C      -3.594491     -3.684822      1.365310
  C      -3.595027     -3.311238      0.001513
  C      -2.987107     -2.127451     -0.359822
  C      -2.338724     -1.351089      0.611968
  C      -2.335554     -1.765525      1.944198
  C      -1.452377     -1.090508      2.926434
  O      -0.981086     -1.718131      3.865030
  C      -1.156542      0.403904      2.767115
  O      -1.389222      1.122346      1.841362
  Br     -0.318057      1.142963      4.402218
  N      -2.994573     -2.910273      2.317023
  C      -5.889011     -6.106110      4.182726
  C      -6.937355     -7.021965      4.399641
  C      -8.242100     -6.545791      4.272501
  C      -8.493598     -5.211100      3.926632
  C      -7.417937     -4.338262      3.750518
  C      -7.650712     -2.923765      3.354541
  O      -8.783154     -2.459958      3.185056
  C      -6.427396     -2.133531      3.195625
  O      -5.260927     -2.563214      3.405001
  Br     -6.616412     -0.304615      2.703995
  N      -6.151100     -4.793966      3.919413
  C      -2.510995     -5.058933      5.668712
  C      -1.616661     -5.586947      6.616890
  C      -2.105246     -5.875102      7.885079
  C      -3.454078     -5.652607      8.180878
  C      -4.297561     -5.069923      7.228028
  C      -5.719194     -4.855729      7.635368
  O      -6.227646     -5.537070      8.511459
  C      -6.492226     -3.715858      6.979433
  O      -6.024827     -2.863034      6.281772
  Br     -8.391766     -3.711203      7.432992
  N      -3.821551     -4.761554      5.991654
  H      -4.097022     -3.930581     -0.742848
  H      -2.990358     -1.804132     -1.402839
  H      -1.801688     -0.449435      0.329751
  H      -6.739169     -8.066147      4.640826
  H      -9.081455     -7.227557      4.427559
  H      -9.502886     -4.824744      3.786843
  H      -0.574665     -5.767374      6.349382
  H      -1.442756     -6.294974      8.644914
  H      -3.878223     -5.905841      9.152640
  N      -3.307944     -2.504911      5.067540
  N      -2.864650     -1.660757      5.732144
  H      -1.973351     -1.921844      6.244848
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.077112274341
  N      -4.154368     -4.753690      1.939406
  C      -4.251893     -6.009439      1.227761
  C      -2.874757     -6.740223      1.210390
  N      -2.389525     -7.113340      2.514944
  C      -3.147439     -8.079817      3.265951
  C      -3.863650     -7.451104      4.481154
  N      -4.558579     -6.238774      4.128243
  Mo     -4.148953     -4.098506      3.893079
  N      -2.316581     -4.810822      4.350035
  C      -1.141523     -5.151811      3.576516
  C      -1.147739     -6.627441      3.067177
  H      -0.230176     -4.986988      4.175448
  H      -1.101042     -4.464254      2.722650
  H      -0.887692     -7.279594      3.915656
  H      -0.328621     -6.707775      2.325767
  H      -4.586821     -8.167890      4.904156
  H      -3.118307     -7.248408      5.268274
  H      -3.902342     -8.530563      2.604217
  H      -2.494993     -8.895699      3.634493
  H      -4.557826     -5.830875      0.184052
  H      -5.015992     -6.640966      1.695315
  H      -2.140828     -6.074785      0.730905
  H      -2.995425     -7.633406      0.561566
  C      -3.595109     -3.686359      1.339333
  C      -3.597013     -3.315553     -0.026604
  C      -2.997880     -2.121541     -0.375071
  C      -2.362456     -1.338634      0.611656
  C      -2.359763     -1.766278      1.940102
  C      -1.473693     -1.135644      2.953386
  O      -0.965557     -1.806207      3.839543
  C      -1.176217      0.381456      2.865428
  O      -1.429783      1.131217      1.972966
  Br     -0.294534      1.029886      4.508969
  N      -3.002008     -2.910380      2.294089
  C      -5.894937     -6.124290      4.179085
  C      -6.943010     -7.040302      4.398477
  C      -8.247739     -6.562788      4.273661
  C      -8.503658     -5.229406      3.930610
  C      -7.429588     -4.353958      3.752241
  C      -7.672059     -2.940654      3.357290
  O      -8.810284     -2.494193      3.192870
  C      -6.457687     -2.126073      3.194097
  O      -5.288146     -2.542207      3.399685
  Br     -6.673276     -0.307312      2.702343
  N      -6.164496     -4.811513      3.918040
  C      -2.492507     -5.062052      5.667870
  C      -1.604072     -5.589577      6.624924
  C      -2.102160     -5.875262      7.890862
  C      -3.452513     -5.644156      8.182480
  C      -4.283187     -5.053377      7.224377
  C      -5.706456     -4.805824      7.611119
  O      -6.255591     -5.485228      8.457749
  C      -6.424580     -3.598932      6.971634
  O      -5.883178     -2.734677      6.347847
  Br     -8.338990     -3.552697      7.347529
  N      -3.802566     -4.757218      5.993838
  H      -4.092826     -3.938510     -0.772253
  H      -2.998045     -1.790878     -1.415733
  H      -1.827222     -0.432483      0.338967
  H      -6.742993     -8.084436      4.638266
  H      -9.085344     -7.246412      4.430494
  H      -9.513696     -4.844430      3.794080
  H      -0.560664     -5.771623      6.363834
  H      -1.444868     -6.295307      8.655102
  H      -3.882085     -5.889914      9.153570
  N      -3.357274     -2.491956      5.078364
  N      -2.925894     -1.647219      5.764442
  H      -2.027046     -1.857404      6.311371
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.082705924946
  N      -4.141476     -4.750606      1.911458
  C      -4.244885     -6.013685      1.217875
  C      -2.884545     -6.764833      1.203221
  N      -2.392147     -7.133972      2.505893
  C      -3.153321     -8.084723      3.272651
  C      -3.866010     -7.444806      4.480782
  N      -4.569320     -6.241657      4.126542
  Mo     -4.132543     -4.098344      3.890047
  N      -2.282772     -4.830347      4.358678
  C      -1.128292     -5.182645      3.566346
  C      -1.145561     -6.651596      3.046233
  H      -0.205891     -5.024268      4.150275
  H      -1.094737     -4.489001      2.716953
  H      -0.878492     -7.312632      3.886031
  H      -0.330842     -6.732434      2.301674
  H      -4.581314     -8.159646      4.921188
  H      -3.117472     -7.234243      5.262057
  H      -3.908134     -8.541744      2.614657
  H      -2.507301     -8.901463      3.647647
  H      -4.556320     -5.844210      0.173771
  H      -5.016647     -6.630915      1.692345
  H      -2.140158     -6.118007      0.713893
  H      -3.019189     -7.658459      0.559856
  C      -3.573912     -3.687484      1.317539
  C      -3.567344     -3.320326     -0.050634
  C      -2.969134     -2.121849     -0.388789
  C      -2.353315     -1.330162      0.605961
  C      -2.360813     -1.763181      1.930485
  C      -1.487507     -1.139116      2.958220
  O      -0.969351     -1.803719      3.837846
  C      -1.233690      0.397137      2.886708
  O      -1.518401      1.126105      1.988490
  Br     -0.382536      1.059662      4.532877
  N      -2.989422     -2.911264      2.274430
  C      -5.902186     -6.120374      4.183861
  C      -6.956326     -7.028624      4.406778
  C      -8.256622     -6.540909      4.289693
  C      -8.507116     -5.207073      3.951649
  C      -7.427937     -4.337839      3.769502
  C      -7.670880     -2.926089      3.374102
  O      -8.810144     -2.484984      3.214973
  C      -6.460507     -2.099493      3.200580
  O      -5.290619     -2.506053      3.400370
  Br     -6.698714     -0.289299      2.706112
  N      -6.167787     -4.805158      3.928237
  C      -2.462885     -5.069158      5.673116
  C      -1.581895     -5.593457      6.640799
  C      -2.087509     -5.867737      7.904831
  C      -3.438158     -5.629652      8.191282
  C      -4.258063     -5.038922      7.225783
  C      -5.691655     -4.806423      7.591760
  O      -6.255005     -5.504678      8.408752
  C      -6.420894     -3.588583      6.953557
  O      -5.867995     -2.692239      6.389082
  Br     -8.348730     -3.629968      7.230020
  N      -3.769519     -4.751160      5.999913
  H      -4.056063     -3.945225     -0.797207
  H      -2.960812     -1.787276     -1.427133
  H      -1.822863     -0.418078      0.341001
  H      -6.761736     -8.073799      4.642667
  H      -9.096358     -7.219929      4.449497
  H      -9.514525     -4.816117      3.820594
  H      -0.538940     -5.781866      6.386088
  H      -1.436216     -6.286864      8.673415
  H      -3.873678     -5.873987      9.159238
  N      -3.386697     -2.483983      5.091771
  N      -2.953340     -1.658529      5.803596
  H      -2.062555     -1.854519      6.368598
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.086240013201
  N      -4.128052     -4.754480      1.879660
  C      -4.234913     -6.021441      1.199491
  C      -2.886254     -6.787456      1.193428
  N      -2.394779     -7.155483      2.494839
  C      -3.161738     -8.092085      3.270684
  C      -3.871088     -7.442917      4.473896
  N      -4.578314     -6.245370      4.114654
  Mo     -4.121089     -4.104723      3.876076
  N      -2.262700     -4.848638      4.358773
  C      -1.123057     -5.211047      3.554583
  C      -1.147616     -6.675699      3.029423
  H      -0.192145     -5.057957      4.125979
  H      -1.093524     -4.513907      2.707575
  H      -0.875374     -7.343651      3.861831
  H      -0.335918     -6.754958      2.283179
  H      -4.578961     -8.156701      4.927062
  H      -3.120876     -7.226335      5.251087
  H      -3.914845     -8.553047      2.613974
  H      -2.522647     -8.909523      3.652768
  H      -4.545642     -5.860813      0.153779
  H      -5.015286     -6.627153      1.675101
  H      -2.130883     -6.156875      0.700296
  H      -3.029916     -7.681456      0.554643
  C      -3.548409     -3.694415      1.292484
  C      -3.522829     -3.333203     -0.076779
  C      -2.924747     -2.130590     -0.402077
  C      -2.338415     -1.327887      0.600983
  C      -2.368071     -1.760684      1.924661
  C      -1.527250     -1.137461      2.980182
  O      -0.999356     -1.800345      3.852509
  C      -1.333468      0.412065      2.943796
  O      -1.641432      1.137666      2.050828
  Br     -0.521495      1.065792      4.605460
  N      -2.982000     -2.918548      2.254616
  C      -5.909492     -6.120612      4.173325
  C      -6.966040     -7.026083      4.395160
  C      -8.263160     -6.536762      4.276090
  C      -8.510363     -5.203876      3.938341
  C      -7.428226     -4.336841      3.759962
  C      -7.673336     -2.929198      3.359445
  O      -8.811722     -2.490683      3.196400
  C      -6.466841     -2.093903      3.181927
  O      -5.296609     -2.485204      3.382370
  Br     -6.732585     -0.290398      2.677689
  N      -6.171207     -4.805283      3.919926
  C      -2.444478     -5.078004      5.670030
  C      -1.568185     -5.599960      6.644060
  C      -2.076482     -5.864239      7.906389
  C      -3.424449     -5.614283      8.191748
  C      -4.236865     -5.020864      7.222882
  C      -5.667366     -4.778512      7.595513
  O      -6.234105     -5.478857      8.407524
  C      -6.375833     -3.511501      7.024816
  O      -5.802144     -2.580006      6.542227
  Br     -8.292939     -3.529246      7.351156
  N      -3.745964     -4.745519      5.995443
  H      -3.995808     -3.962289     -0.827776
  H      -2.898570     -1.795122     -1.438824
  H      -1.815014     -0.411300      0.343870
  H      -6.773041     -8.070884      4.629206
  H      -9.102889     -7.214430      4.434143
  H      -9.515632     -4.811537      3.804592
  H      -0.526728     -5.794248      6.392334
  H      -1.428868     -6.281700      8.677471
  H      -3.860611     -5.850328      9.160251
  N      -3.429110     -2.483111      5.083332
  N      -2.978583     -1.686470      5.822957
  H      -2.101390     -1.905894      6.386660
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.089861923847
  N      -4.120905     -4.748181      1.862691
  C      -4.236109     -6.017425      1.194253
  C      -2.897833     -6.799087      1.192639
  N      -2.405383     -7.168526      2.491661
  C      -3.178376     -8.090099      3.277189
  C      -3.877738     -7.430641      4.479974
  N      -4.585293     -6.234640      4.118033
  Mo     -4.105848     -4.101928      3.875140
  N      -2.241476     -4.857874      4.364983
  C      -1.118425     -5.231574      3.545737
  C      -1.154907     -6.693351      3.017787
  H      -0.176394     -5.085643      4.100936
  H      -1.094267     -4.532286      2.699607
  H      -0.875478     -7.367914      3.842396
  H      -0.349120     -6.771951      2.265853
  H      -4.578331     -8.142561      4.946753
  H      -3.122101     -7.211243      5.250506
  H      -3.933615     -8.552213      2.624101
  H      -2.546255     -8.910146      3.664136
  H      -4.548126     -5.865449      0.147383
  H      -5.024211     -6.611693      1.672245
  H      -2.132444     -6.184994      0.694570
  H      -3.053531     -7.693740      0.558357
  C      -3.529324     -3.691968      1.279161
  C      -3.488220     -3.337333     -0.090923
  C      -2.891164     -2.132197     -0.407776
  C      -2.325642     -1.320964      0.597695
  C      -2.366911     -1.752617      1.921597
  C      -1.538092     -1.131692      2.988840
  O      -0.981482     -1.796436      3.839723
  C      -1.387291      0.423251      2.973216
  O      -1.730840      1.146376      2.090372
  Br     -0.570430      1.070303      4.628345
  N      -2.973260     -2.919647      2.244329
  C      -5.915427     -6.103961      4.184904
  C      -6.973590     -7.007021      4.409887
  C      -8.268767     -6.515472      4.301196
  C      -8.513647     -5.181736      3.967946
  C      -7.428638     -4.318737      3.783749
  C      -7.677172     -2.915416      3.377791
  O      -8.814208     -2.474891      3.216610
  C      -6.472464     -2.076408      3.184342
  O      -5.301272     -2.451060      3.379290
  Br     -6.769487     -0.278744      2.665252
  N      -6.172408     -4.787847      3.935662
  C      -2.418833     -5.076285      5.675827
  C      -1.545173     -5.590632      6.657452
  C      -2.054747     -5.839870      7.920604
  C      -3.402500     -5.584913      8.202959
  C      -4.210591     -5.001404      7.225072
  C      -5.647351     -4.778970      7.581395
  O      -6.217779     -5.489460      8.382960
  C      -6.380342     -3.539770      6.982923
  O      -5.826704     -2.597187      6.497135
  Br     -8.309125     -3.670620      7.176018
  N      -3.714862     -4.732975      5.998615
  H      -3.949609     -3.970671     -0.844477
  H      -2.851299     -1.796859     -1.443945
  H      -1.807148     -0.402760      0.342442
  H      -6.780654     -8.052385      4.639530
  H      -9.108330     -7.191593      4.463339
  H      -9.517948     -4.786499      3.839780
  H      -0.504481     -5.789972      6.408394
  H      -1.408854     -6.250691      8.696110
  H      -3.840377     -5.816917      9.170896
  N      -3.468391     -2.479849      5.080538
  N      -2.975685     -1.738731      5.855023
  H      -2.111038     -2.020082      6.393353
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.094137434613
  N      -4.112007     -4.742380      1.847531
  C      -4.234839     -6.011634      1.184860
  C      -2.903561     -6.807905      1.189489
  N      -2.415816     -7.181996      2.488688
  C      -3.198804     -8.089920      3.279066
  C      -3.888426     -7.420718      4.483352
  N      -4.590518     -6.222078      4.117808
  Mo     -4.092467     -4.102223      3.871479
  N      -2.228707     -4.865170      4.367861
  C      -1.116479     -5.249472      3.538390
  C      -1.162801     -6.711274      3.012560
  H      -0.165598     -5.109864      4.081147
  H      -1.094229     -4.551381      2.690603
  H      -0.879298     -7.389601      3.832940
  H      -0.360759     -6.790042      2.255952
  H      -4.585363     -8.130682      4.958723
  H      -3.127728     -7.201935      5.248745
  H      -3.957504     -8.549093      2.627915
  H      -2.574719     -8.914671      3.670753
  H      -4.542934     -5.866101      0.135349
  H      -5.031127     -6.597306      1.660682
  H      -2.128405     -6.206842      0.690674
  H      -3.069214     -7.702997      0.557344
  C      -3.504421     -3.690425      1.268484
  C      -3.439605     -3.342832     -0.102069
  C      -2.842644     -2.135934     -0.410906
  C      -2.304131     -1.315243      0.598650
  C      -2.362045     -1.742433      1.923601
  C      -1.554457     -1.106609      2.999047
  O      -0.989086     -1.762335      3.850540
  C      -1.450448      0.448510      2.983696
  O      -1.820117      1.157491      2.098232
  Br     -0.658335      1.123572      4.636079
  N      -2.962331     -2.920563      2.240110
  C      -5.920732     -6.086244      4.189501
  C      -6.977988     -6.991899      4.413186
  C      -8.273958     -6.503671      4.309734
  C      -8.519170     -5.168309      3.978849
  C      -7.433808     -4.305265      3.793619
  C      -7.687872     -2.907267      3.377960
  O      -8.823196     -2.464965      3.213233
  C      -6.482242     -2.064868      3.169631
  O      -5.310514     -2.419128      3.363472
  Br     -6.811728     -0.272874      2.627021
  N      -6.174849     -4.768727      3.942969
  C      -2.400835     -5.075150      5.680807
  C      -1.527009     -5.583004      6.666538
  C      -2.035582     -5.818386      7.932133
  C      -3.383348     -5.557606      8.212663
  C      -4.191225     -4.982486      7.228550
  C      -5.630081     -4.775978      7.581732
  O      -6.192228     -5.495658      8.383854
  C      -6.384096     -3.556103      6.984790
  O      -5.853079     -2.586780      6.527932
  Br     -8.309690     -3.721542      7.192481
  N      -3.692588     -4.721212      5.999626
  H      -3.885080     -3.981835     -0.860929
  H      -2.784487     -1.802289     -1.447580
  H      -1.793090     -0.391574      0.345851
  H      -6.781332     -8.037953      4.638918
  H      -9.112555     -7.181495      4.472456
  H      -9.524162     -4.773453      3.851245
  H      -0.486801     -5.787420      6.417141
  H      -1.389647     -6.222869      8.711615
  H      -3.820969     -5.784661      9.182050
  N      -3.512084     -2.485527      5.065195
  N      -2.944998     -1.841626      5.877127
  H      -2.097773     -2.236565      6.359335
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.098290464774
  N      -4.107438     -4.735406      1.843741
  C      -4.233415     -6.002024      1.178622
  C      -2.902008     -6.806067      1.189328
  N      -2.424118     -7.186660      2.490913
  C      -3.217799     -8.086768      3.279429
  C      -3.900817     -7.412098      4.487879
  N      -4.592690     -6.207550      4.118589
  Mo     -4.087843     -4.103933      3.868485
  N      -2.233839     -4.860553      4.366191
  C      -1.121905     -5.251613      3.536106
  C      -1.170980     -6.717521      3.019605
  H      -0.168006     -5.113658      4.074645
  H      -1.097817     -4.559813      2.683311
  H      -0.887904     -7.393779      3.841704
  H      -0.369930     -6.797499      2.261070
  H      -4.598058     -8.121221      4.963506
  H      -3.136461     -7.196877      5.250374
  H      -3.980294     -8.539136      2.628252
  H      -2.600208     -8.916168      3.673751
  H      -4.532532     -5.859401      0.125897
  H      -5.034658     -6.585917      1.648409
  H      -2.121162     -6.209211      0.694804
  H      -3.071779     -7.700793      0.556717
  C      -3.486215     -3.687052      1.266394
  C      -3.397400     -3.345137     -0.103483
  C      -2.801563     -2.136769     -0.407853
  C      -2.286757     -1.310325      0.607147
  C      -2.359020     -1.732831      1.933450
  C      -1.566950     -1.079144      3.010405
  O      -0.991166     -1.731215      3.859253
  C      -1.498833      0.469650      2.997313
  O      -1.888154      1.175895      2.116203
  Br     -0.706501      1.167281      4.640346
  N      -2.956433     -2.918445      2.246030
  C      -5.923736     -6.070651      4.190772
  C      -6.974905     -6.986548      4.409669
  C      -8.275297     -6.510664      4.307244
  C      -8.526915     -5.173851      3.976823
  C      -7.447305     -4.304024      3.793068
  C      -7.712426     -2.912522      3.364576
  O      -8.846626     -2.472795      3.193003
  C      -6.504942     -2.064273      3.141115
  O      -5.332946     -2.394864      3.336876
  Br     -6.867074     -0.279359      2.564804
  N      -6.180476     -4.751862      3.943643
  C      -2.397486     -5.068660      5.684073
  C      -1.518305     -5.573834      6.666117
  C      -2.021627     -5.802681      7.935727
  C      -3.368873     -5.537402      8.217894
  C      -4.182564     -4.966574      7.234080
  C      -5.616222     -4.757865      7.599902
  O      -6.164062     -5.477087      8.416019
  C      -6.367961     -3.534850      7.037022
  O      -5.847762     -2.561375      6.577611
  Br     -8.298722     -3.692565      7.250066
  N      -3.687211     -4.710334      5.999299
  H      -3.826479     -3.989797     -0.868262
  H      -2.726554     -1.806003     -1.445274
  H      -1.782025     -0.381138      0.357020
  H      -6.768394     -8.032029      4.632642
  H      -9.110063     -7.194520      4.468066
  H      -9.534920     -4.785487      3.846570
  H      -0.478839     -5.779820      6.411524
  H      -1.372663     -6.202049      8.716182
  H      -3.802050     -5.758102      9.191348
  N      -3.552559     -2.491973      5.037669
  N      -2.879894     -1.991407      5.873371
  H      -2.069185     -2.547756      6.253289
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.100508650183
  N      -4.106890     -4.727465      1.851322
  C      -4.236698     -5.990543      1.179622
  C      -2.903177     -6.799379      1.191918
  N      -2.433225     -7.188517      2.494886
  C      -3.237180     -8.084594      3.278331
  C      -3.910387     -7.407452      4.493321
  N      -4.592087     -6.196678      4.125859
  Mo     -4.084945     -4.105881      3.868858
  N      -2.243951     -4.848354      4.361774
  C      -1.128758     -5.249273      3.537645
  C      -1.181107     -6.721345      3.033568
  H      -0.176347     -5.110829      4.078568
  H      -1.099165     -4.567095      2.677896
  H      -0.905938     -7.392652      3.862048
  H      -0.377968     -6.807237      2.277557
  H      -4.609755     -8.114420      4.968163
  H      -3.138912     -7.197539      5.250253
  H      -4.007501     -8.523579      2.627386
  H      -2.626585     -8.921376      3.668743
  H      -4.526407     -5.845017      0.124810
  H      -5.039981     -6.575604      1.643905
  H      -2.120789     -6.200360      0.702807
  H      -3.075608     -7.691492      0.556410
  C      -3.471504     -3.685834      1.271790
  C      -3.364277     -3.347485     -0.097328
  C      -2.774412     -2.136339     -0.403594
  C      -2.277267     -1.305453      0.617182
  C      -2.354899     -1.726979      1.943648
  C      -1.561709     -1.062634      3.014606
  O      -0.941270     -1.717046      3.830706
  C      -1.527183      0.482131      3.025014
  O      -1.974026      1.199174      2.180329
  Br     -0.689901      1.178760      4.648212
  N      -2.949717     -2.912142      2.256238
  C      -5.923020     -6.056053      4.200075
  C      -6.968931     -6.979881      4.418753
  C      -8.272965     -6.512748      4.322162
  C      -8.530182     -5.175373      3.991333
  C      -7.457211     -4.300398      3.802744
  C      -7.732209     -2.914901      3.360538
  O      -8.866511     -2.479859      3.190127
  C      -6.522151     -2.064426      3.112214
  O      -5.350903     -2.382010      3.309198
  Br     -6.900142     -0.292644      2.489357
  N      -6.182973     -4.735290      3.953007
  C      -2.398334     -5.053939      5.686623
  C      -1.512556     -5.558394      6.662512
  C      -2.008951     -5.777620      7.938239
  C      -3.357060     -5.515341      8.221677
  C      -4.179663     -4.956079      7.237899
  C      -5.614802     -4.756387      7.603969
  O      -6.158520     -5.490925      8.410206
  C      -6.380193     -3.560470      7.019991
  O      -5.877447     -2.557787      6.608621
  Br     -8.314698     -3.725875      7.245821
  N      -3.689494     -4.699472      6.000733
  H      -3.778980     -3.998297     -0.865941
  H      -2.689378     -1.810612     -1.442108
  H      -1.779878     -0.370377      0.370908
  H      -6.754719     -8.024646      4.639766
  H      -9.104957     -7.199936      4.485374
  H      -9.540992     -4.792163      3.862694
  H      -0.474904     -5.767871      6.401540
  H      -1.355573     -6.168733      8.719581
  H      -3.785694     -5.730151      9.199088
  N      -3.558784     -2.475796      5.009221
  N      -2.796769     -2.095856      5.837285
  H      -2.028656     -2.775640      6.114421
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.102948695643
  N      -4.106813     -4.726439      1.858707
  C      -4.237955     -5.984260      1.175897
  C      -2.902662     -6.795075      1.187049
  N      -2.439002     -7.196934      2.488693
  C      -3.251586     -8.094598      3.262459
  C      -3.915699     -7.422163      4.485332
  N      -4.593909     -6.208203      4.126296
  Mo     -4.087919     -4.121993      3.869204
  N      -2.257345     -4.847531      4.356699
  C      -1.137813     -5.256217      3.540963
  C      -1.191421     -6.731899      3.042965
  H      -0.190073     -5.117369      4.089028
  H      -1.100773     -4.579990      2.677345
  H      -0.929222     -7.400788      3.877108
  H      -0.382060     -6.822124      2.294650
  H      -4.614911     -8.129389      4.959046
  H      -3.136628     -7.216451      5.236157
  H      -4.029601     -8.516063      2.609307
  H      -2.648079     -8.940873      3.642382
  H      -4.518197     -5.828967      0.120353
  H      -5.042548     -6.572821      1.632602
  H      -2.120211     -6.189492      0.706415
  H      -3.074953     -7.681117      0.544162
  C      -3.456369     -3.690293      1.281829
  C      -3.331132     -3.348531     -0.084908
  C      -2.751841     -2.131312     -0.390182
  C      -2.277428     -1.296190      0.638872
  C      -2.360249     -1.724329      1.961849
  C      -1.568512     -1.048385      3.027475
  O      -0.907342     -1.694465      3.817336
  C      -1.593041      0.495367      3.069843
  O      -2.094286      1.210000      2.255242
  Br     -0.687976      1.200955      4.654304
  N      -2.947168     -2.908437      2.271435
  C      -5.924238     -6.064638      4.199201
  C      -6.966916     -6.993648      4.415023
  C      -8.272480     -6.531740      4.317785
  C      -8.532698     -5.194984      3.986486
  C      -7.464760     -4.315102      3.801188
  C      -7.745993     -2.932862      3.351477
  O      -8.881353     -2.503206      3.185586
  C      -6.535229     -2.080845      3.085287
  O      -5.365424     -2.395626      3.287634
  Br     -6.914068     -0.325344      2.418496
  N      -6.186744     -4.742036      3.957618
  C      -2.407654     -5.056708      5.686281
  C      -1.518679     -5.570866      6.653596
  C      -2.007347     -5.779863      7.935090
  C      -3.352012     -5.508745      8.225357
  C      -4.180581     -4.955473      7.244058
  C      -5.610132     -4.727936      7.619724
  O      -6.148238     -5.425602      8.459403
  C      -6.336710     -3.496652      7.057820
  O      -5.800393     -2.526758      6.612834
  Br     -8.282341     -3.598651      7.258877
  N      -3.700316     -4.704155      6.003985
  H      -3.728000     -4.004013     -0.859167
  H      -2.659211     -1.808116     -1.428335
  H      -1.793565     -0.350439      0.402871
  H      -6.748873     -8.038059      4.633255
  H      -9.103229     -7.220718      4.479041
  H      -9.544761     -4.815595      3.856068
  H      -0.485059     -5.790094      6.385435
  H      -1.350368     -6.167408      8.714915
  H      -3.773798     -5.708454      9.209214
  N      -3.554110     -2.451544      4.991716
  N      -2.745867     -2.114955      5.800559
  H      -1.991850     -2.839269      6.025793
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.105295590638
  N      -4.107311     -4.723933      1.864577
  C      -4.238386     -5.979301      1.174733
  C      -2.904421     -6.792855      1.185107
  N      -2.443082     -7.203659      2.483942
  C      -3.260755     -8.103482      3.252332
  C      -3.917941     -7.435661      4.480464
  N      -4.600720     -6.224222      4.129985
  Mo     -4.092872     -4.138167      3.867812
  N      -2.269045     -4.844313      4.349502
  C      -1.146796     -5.260827      3.542187
  C      -1.201143     -6.738968      3.050740
  H      -0.204764     -5.119605      4.098093
  H      -1.103358     -4.590194      2.674619
  H      -0.953738     -7.404227      3.891607
  H      -0.384094     -6.835832      2.312807
  H      -4.613496     -8.143821      4.957474
  H      -3.131524     -7.227778      5.223938
  H      -4.045657     -8.510156      2.598422
  H      -2.662732     -8.957573      3.620927
  H      -4.511565     -5.814305      0.119472
  H      -5.043950     -6.569011      1.627207
  H      -2.122352     -6.182414      0.710131
  H      -3.077143     -7.673451      0.536794
  C      -3.446752     -3.693763      1.288946
  C      -3.307351     -3.347598     -0.075048
  C      -2.736333     -2.125497     -0.380853
  C      -2.275245     -1.288741      0.654334
  C      -2.360553     -1.728239      1.972543
  C      -1.556082     -1.053359      3.031367
  O      -0.843975     -1.691620      3.780070
  C      -1.625937      0.493144      3.108516
  O      -2.223046      1.196634      2.352946
  Br     -0.674565      1.197274      4.665719
  N      -2.943527     -2.904679      2.279697
  C      -5.928624     -6.075838      4.203926
  C      -6.971582     -7.003796      4.423142
  C      -8.275920     -6.539562      4.328083
  C      -8.534938     -5.204312      3.995234
  C      -7.468353     -4.324547      3.807778
  C      -7.751958     -2.942659      3.355496
  O      -8.889205     -2.516495      3.202884
  C      -6.542803     -2.093145      3.061573
  O      -5.374789     -2.414151      3.267431
  Br     -6.914104     -0.360957      2.347124
  N      -6.190899     -4.752390      3.967976
  C      -2.417604     -5.055152      5.682898
  C      -1.526690     -5.581314      6.640653
  C      -2.007264     -5.784776      7.926445
  C      -3.347394     -5.507544      8.226129
  C      -4.179471     -4.954386      7.249811
  C      -5.608318     -4.711963      7.629445
  O      -6.161121     -5.408485      8.455687
  C      -6.322990     -3.471856      7.047859
  O      -5.767048     -2.501537      6.630357
  Br     -8.272130     -3.564453      7.222006
  N      -3.711324     -4.704838      6.008436
  H      -3.687990     -4.007170     -0.853591
  H      -2.639272     -1.806232     -1.418735
  H      -1.799714     -0.336191      0.429885
  H      -6.754959     -8.048134      4.640151
  H      -9.107842     -7.225772      4.491728
  H      -9.546512     -4.824307      3.866856
  H      -0.497665     -5.810077      6.365705
  H      -1.346971     -6.173901      8.701865
  H      -3.762843     -5.698666      9.214134
  N      -3.528630     -2.404588      4.973492
  N      -2.695360     -2.052818      5.751103
  H      -1.935222     -2.774264      5.986009
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.106643466948
  N      -4.104228     -4.715438      1.859556
  C      -4.230866     -5.970637      1.169465
  C      -2.900491     -6.788147      1.184912
  N      -2.442430     -7.205188      2.480902
  C      -3.263279     -8.105159      3.246551
  C      -3.919360     -7.442127      4.477213
  N      -4.613323     -6.236773      4.133147
  Mo     -4.099822     -4.152946      3.866233
  N      -2.275884     -4.840754      4.350627
  C      -1.155268     -5.260711      3.544258
  C      -1.206794     -6.738246      3.055830
  H      -0.214466     -5.117226      4.101142
  H      -1.111083     -4.591707      2.674989
  H      -0.968453     -7.402272      3.899879
  H      -0.382524     -6.837712      2.327027
  H      -4.605318     -8.156199      4.959090
  H      -3.130097     -7.227761      5.215872
  H      -4.049426     -8.504601      2.590099
  H      -2.669090     -8.963675      3.609020
  H      -4.498093     -5.802953      0.113389
  H      -5.039589     -6.558799      1.618174
  H      -2.114520     -6.179304      0.714422
  H      -3.073788     -7.665253      0.533334
  C      -3.439116     -3.685637      1.288827
  C      -3.282536     -3.334665     -0.071000
  C      -2.716296     -2.107834     -0.369771
  C      -2.268584     -1.271224      0.669281
  C      -2.358672     -1.724940      1.982678
  C      -1.537026     -1.059283      3.037022
  O      -0.789822     -1.692271      3.751900
  C      -1.656137      0.487566      3.149047
  O      -2.300883      1.172558      2.416268
  Br     -0.574286      1.206552      4.604990
  N      -2.941918     -2.898847      2.282891
  C      -5.938974     -6.087737      4.209787
  C      -6.980900     -7.016287      4.431782
  C      -8.284325     -6.551824      4.342004
  C      -8.544459     -5.217055      4.011753
  C      -7.478613     -4.336565      3.821759
  C      -7.769297     -2.954976      3.372502
  O      -8.908785     -2.529915      3.239333
  C      -6.567215     -2.101796      3.047921
  O      -5.399203     -2.415531      3.251439
  Br     -6.958743     -0.395850      2.292085
  N      -6.202212     -4.764056      3.981067
  C      -2.424526     -5.050742      5.685286
  C      -1.534617     -5.582914      6.639445
  C      -2.011270     -5.784199      7.926621
  C      -3.347323     -5.499885      8.232593
  C      -4.176643     -4.943972      7.256801
  C      -5.605746     -4.693184      7.633441
  O      -6.169053     -5.376844      8.460725
  C      -6.315409     -3.451730      7.028787
  O      -5.748507     -2.486770      6.614506
  Br     -8.263339     -3.554332      7.183191
  N      -3.715960     -4.698753      6.014201
  H      -3.645173     -3.996662     -0.855537
  H      -2.611593     -1.788714     -1.406386
  H      -1.797265     -0.314876      0.455387
  H      -6.763106     -8.060600      4.645553
  H      -9.115674     -7.237500      4.507949
  H      -9.556115     -4.837140      3.887893
  H      -0.508452     -5.818616      6.361808
  H      -1.350198     -6.177360      8.698799
  H      -3.759819     -5.686365      9.222216
  N      -3.531233     -2.373057      4.961614
  N      -2.657996     -2.074940      5.714120
  H      -1.922510     -2.824114      5.922377
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.107153412653
  N      -4.098455     -4.710355      1.849132
  C      -4.221820     -5.966688      1.161092
  C      -2.894354     -6.787250      1.184023
  N      -2.440912     -7.207136      2.479205
  C      -3.263726     -8.107832      3.242330
  C      -3.920342     -7.448746      4.474227
  N      -4.623896     -6.248158      4.132993
  Mo     -4.106463     -4.167109      3.857998
  N      -2.282276     -4.836888      4.348550
  C      -1.161666     -5.260207      3.543482
  C      -1.210502     -6.737982      3.060256
  H      -0.220996     -5.114458      4.100068
  H      -1.117084     -4.593172      2.672487
  H      -0.980116     -7.399142      3.908756
  H      -0.378472     -6.841523      2.340617
  H      -4.597900     -8.169020      4.959232
  H      -3.131734     -7.228255      5.211446
  H      -4.049053     -8.503282      2.582605
  H      -2.672131     -8.969427      3.601330
  H      -4.485006     -5.799835      0.103830
  H      -5.033986     -6.551922      1.607847
  H      -2.103491     -6.182476      0.716337
  H      -3.067806     -7.663348      0.530992
  C      -3.433633     -3.678231      1.281277
  C      -3.265648     -3.321991     -0.074556
  C      -2.697279     -2.094261     -0.366377
  C      -2.252983     -1.259898      0.672055
  C      -2.349443     -1.722604      1.983348
  C      -1.509957     -1.067972      3.033591
  O      -0.733560     -1.699287      3.716326
  C      -1.651940      0.478750      3.162082
  O      -2.412633      1.134011      2.517426
  Br     -0.586086      1.191742      4.626387
  N      -2.938236     -2.896376      2.277964
  C      -5.948651     -6.100266      4.211098
  C      -6.990765     -7.027254      4.437763
  C      -8.293347     -6.561205      4.350415
  C      -8.552957     -5.226440      4.019765
  C      -7.485381     -4.347324      3.826661
  C      -7.779976     -2.964522      3.383581
  O      -8.920625     -2.533936      3.273641
  C      -6.584451     -2.111631      3.035582
  O      -5.415369     -2.419349      3.236054
  Br     -6.993954     -0.423846      2.253174
  N      -6.210706     -4.777064      3.985076
  C      -2.432531     -5.045072      5.683815
  C      -1.543821     -5.581252      6.635605
  C      -2.016721     -5.782134      7.923810
  C      -3.348670     -5.488856      8.235751
  C      -4.174707     -4.927462      7.260038
  C      -5.601472     -4.670664      7.638670
  O      -6.164450     -5.335431      8.481309
  C      -6.303983     -3.417566      7.039257
  O      -5.728953     -2.464893      6.607961
  Br     -8.248142     -3.519297      7.196359
  N      -3.719975     -4.687634      6.013976
  H      -3.617975     -3.983054     -0.864612
  H      -2.587652     -1.775129     -1.402699
  H      -1.777892     -0.304627      0.463444
  H      -6.773119     -8.071689      4.651280
  H      -9.125108     -7.245701      4.519130
  H      -9.564408     -4.845262      3.899003
  H      -0.520039     -5.824250      6.355445
  H      -1.355514     -6.183097      8.691984
  H      -3.759042     -5.672855      9.226468
  N      -3.525991     -2.352038      4.945210
  N      -2.625003     -2.094859      5.675634
  H      -1.912789     -2.860491      5.872075
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.107934380687
  N      -4.096018     -4.709147      1.846678
  C      -4.216498     -5.965547      1.156558
  C      -2.886985     -6.782838      1.183780
  N      -2.438063     -7.203563      2.480734
  C      -3.260090     -8.110443      3.238126
  C      -3.918454     -7.457727      4.471856
  N      -4.626700     -6.258198      4.132386
  Mo     -4.116247     -4.176360      3.852848
  N      -2.292070     -4.830501      4.348530
  C      -1.166375     -5.253480      3.547641
  C      -1.211311     -6.732705      3.068428
  H      -0.227106     -5.105003      4.106364
  H      -1.120700     -4.587682      2.676034
  H      -0.987516     -7.390186      3.921952
  H      -0.371834     -6.839396      2.356780
  H      -4.593158     -8.183109      4.954254
  H      -3.133010     -7.235448      5.211883
  H      -4.043816     -8.503545      2.574720
  H      -2.667834     -8.973797      3.593517
  H      -4.478681     -5.798516      0.098781
  H      -5.028844     -6.551873      1.602078
  H      -2.094872     -6.177332      0.718699
  H      -3.056703     -7.659223      0.528650
  C      -3.439411     -3.670869      1.279523
  C      -3.274359     -3.306928     -0.074188
  C      -2.700637     -2.081160     -0.361979
  C      -2.247096     -1.252513      0.674503
  C      -2.344737     -1.718087      1.986027
  C      -1.491597     -1.070133      3.030638
  O      -0.714622     -1.707215      3.708421
  C      -1.631109      0.476366      3.160224
  O      -2.398277      1.133387      2.523353
  Br     -0.450881      1.208123      4.523132
  N      -2.940939     -2.892593      2.278160
  C      -5.952963     -6.115191      4.209283
  C      -6.995030     -7.040793      4.439577
  C      -8.298242     -6.573516      4.351982
  C      -8.558055     -5.238148      4.020686
  C      -7.488934     -4.359842      3.826158
  C      -7.783442     -2.973106      3.394811
  O      -8.924677     -2.534713      3.305403
  C      -6.590897     -2.125304      3.039572
  O      -5.419562     -2.434758      3.237800
  Br     -6.999835     -0.437033      2.257365
  N      -6.214849     -4.792721      3.982639
  C      -2.445620     -5.040304      5.683919
  C      -1.557269     -5.579516      6.633699
  C      -2.028289     -5.783750      7.922314
  C      -3.359027     -5.487073      8.236980
  C      -4.184414     -4.920426      7.262226
  C      -5.610018     -4.668884      7.643822
  O      -6.172864     -5.340743      8.482664
  C      -6.323944     -3.423936      7.042334
  O      -5.759793     -2.461500      6.618096
  Br     -8.263346     -3.539813      7.216700
  N      -3.730951     -4.679074      6.013662
  H      -3.629856     -3.962581     -0.868145
  H      -2.594830     -1.759656     -1.398810
  H      -1.764714     -0.300281      0.466187
  H      -6.777739     -8.085610      4.654339
  H      -9.130498     -7.257886      4.522096
  H      -9.569839     -4.855978      3.902146
  H      -0.534866     -5.828297      6.351221
  H      -1.367491     -6.193759      8.686847
  H      -3.769629     -5.674576      9.227234
  N      -3.513221     -2.346179      4.940430
  N      -2.615776     -2.062597      5.661506
  H      -1.900692     -2.811687      5.894247
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.108388622692
  N      -4.092531     -4.708162      1.843837
  C      -4.212061     -5.962449      1.149716
  C      -2.880276     -6.777512      1.180180
  N      -2.437387     -7.201541      2.479076
  C      -3.260246     -8.113522      3.229155
  C      -3.916005     -7.467555      4.467386
  N      -4.625108     -6.267065      4.131750
  Mo     -4.122914     -4.187261      3.849535
  N      -2.298125     -4.828251      4.351216
  C      -1.169908     -5.251651      3.552304
  C      -1.213223     -6.731619      3.074588
  H      -0.230768     -5.102532      4.111215
  H      -1.123790     -4.585943      2.680892
  H      -0.994890     -7.387707      3.930688
  H      -0.368510     -6.840041      2.369031
  H      -4.589015     -8.196708      4.946612
  H      -3.131093     -7.247140      5.208739
  H      -4.044391     -8.501515      2.563145
  H      -2.668904     -8.980056      3.579355
  H      -4.471954     -5.794957      0.091330
  H      -5.024844     -6.550579      1.592125
  H      -2.086568     -6.171068      0.719149
  H      -3.046772     -7.652730      0.522255
  C      -3.442174     -3.662886      1.278639
  C      -3.281893     -3.291066     -0.073459
  C      -2.706647     -2.064914     -0.355094
  C      -2.247120     -1.243833      0.684129
  C      -2.340843     -1.715001      1.994125
  C      -1.478521     -1.073164      3.034610
  O      -0.701409     -1.716723      3.706748
  C      -1.613316      0.470262      3.167021
  O      -2.404481      1.126689      2.559074
  Br     -0.359244      1.213581      4.456209
  N      -2.941961     -2.889421      2.281234
  C      -5.953665     -6.129884      4.208197
  C      -6.993476     -7.057022      4.440173
  C      -8.298254     -6.591876      4.353262
  C      -8.560779     -5.255684      4.024635
  C      -7.492939     -4.375145      3.831252
  C      -7.789012     -2.985715      3.412016
  O      -8.930770     -2.544968      3.332824
  C      -6.598365     -2.141340      3.050180
  O      -5.424441     -2.447135      3.243665
  Br     -7.010309     -0.451422      2.267043
  N      -6.217410     -4.807296      3.982070
  C      -2.453413     -5.038065      5.687364
  C      -1.566560     -5.579697      6.637481
  C      -2.037895     -5.779549      7.927066
  C      -3.367894     -5.474722      8.240906
  C      -4.192325     -4.908805      7.264098
  C      -5.612216     -4.638819      7.647047
  O      -6.180380     -5.299090      8.493198
  C      -6.322069     -3.409624      7.018268
  O      -5.757715     -2.453705      6.578832
  Br     -8.261890     -3.506906      7.202982
  N      -3.737284     -4.670898      6.014293
  H      -3.642045     -3.940079     -0.871116
  H      -2.605083     -1.737068     -1.390708
  H      -1.762838     -0.291428      0.478143
  H      -6.773933     -8.101615      4.654705
  H      -9.129144     -7.278066      4.523758
  H      -9.573550     -4.874581      3.909920
  H      -0.546097     -5.836552      6.354237
  H      -1.378246     -6.190733      8.692124
  H      -3.778292     -5.654460      9.232818
  N      -3.517144     -2.350945      4.938895
  N      -2.615282     -2.075203      5.657688
  H      -1.890116     -2.824336      5.866250
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.108943152909
  N      -4.087122     -4.705953      1.835157
  C      -4.206073     -5.958340      1.138593
  C      -2.872486     -6.771466      1.174878
  N      -2.437521     -7.196278      2.477263
  C      -3.260390     -8.113657      3.220262
  C      -3.911441     -7.474450      4.463955
  N      -4.621115     -6.273302      4.132225
  Mo     -4.130189     -4.198317      3.841198
  N      -2.301353     -4.823455      4.354260
  C      -1.172147     -5.248483      3.556595
  C      -1.215240     -6.728575      3.080249
  H      -0.232349     -5.099213      4.114358
  H      -1.126412     -4.582371      2.685578
  H      -1.002763     -7.383256      3.938757
  H      -0.365510     -6.840100      2.381244
  H      -4.582781     -8.206398      4.941148
  H      -3.126108     -7.256012      5.205757
  H      -4.046003     -8.496274      2.553029
  H      -2.670121     -8.983797      3.564077
  H      -4.462986     -5.792579      0.079231
  H      -5.019711     -6.547553      1.577971
  H      -2.076400     -6.165551      0.717765
  H      -3.034879     -7.646374      0.515731
  C      -3.445441     -3.652463      1.271570
  C      -3.298359     -3.271546     -0.079417
  C      -2.719868     -2.045187     -0.353845
  C      -2.247242     -1.236038      0.689720
  C      -2.333001     -1.714507      1.997522
  C      -1.459200     -1.086094      3.035629
  O      -0.690392     -1.742886      3.705477
  C      -1.569717      0.454766      3.165742
  O      -2.391871      1.115469      2.605691
  Br     -0.227769      1.200919      4.363130
  N      -2.940319     -2.885827      2.277863
  C      -5.953052     -6.144128      4.209079
  C      -6.990052     -7.071377      4.446527
  C      -8.296287     -6.607598      4.360788
  C      -8.561752     -5.271761      4.032530
  C      -7.495429     -4.389696      3.836798
  C      -7.790444     -2.998264      3.427606
  O      -8.932196     -2.553951      3.360619
  C      -6.600401     -2.158759      3.065758
  O      -5.423103     -2.460759      3.252969
  Br     -7.009751     -0.462767      2.287094
  N      -6.218865     -4.821944      3.979668
  C      -2.459062     -5.026855      5.691340
  C      -1.573856     -5.567389      6.644149
  C      -2.047893     -5.762324      7.933533
  C      -3.379873     -5.456517      8.241325
  C      -4.203991     -4.894956      7.261440
  C      -5.622990     -4.625704      7.641212
  O      -6.182381     -5.276154      8.502264
  C      -6.340132     -3.411245      7.004304
  O      -5.786262     -2.454473      6.552053
  Br     -8.281689     -3.515227      7.179948
  N      -3.742811     -4.654739      6.012954
  H      -3.671010     -3.910263     -0.879560
  H      -2.626144     -1.707563     -1.387020
  H      -1.759285     -0.284601      0.485722
  H      -6.768595     -8.114883      4.663860
  H      -9.125384     -7.294996      4.534446
  H      -9.575372     -4.891742      3.923094
  H      -0.554619     -5.830263      6.362215
  H      -1.390203     -6.171329      8.701136
  H      -3.792785     -5.632686      9.232820
  N      -3.524595     -2.356350      4.933699
  N      -2.621584     -2.079589      5.650525
  H      -1.911593     -2.840477      5.886823
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.109368884736
  N      -4.082232     -4.702081      1.826755
  C      -4.198974     -5.952602      1.128144
  C      -2.864774     -6.765180      1.170791
  N      -2.437067     -7.189938      2.475447
  C      -3.258837     -8.113170      3.212362
  C      -3.907186     -7.480729      4.460956
  N      -4.619901     -6.280387      4.133628
  Mo     -4.138318     -4.211418      3.833756
  N      -2.304656     -4.822440      4.359465
  C      -1.174564     -5.246515      3.563301
  C      -1.216603     -6.724787      3.084360
  H      -0.235253     -5.097887      4.122057
  H      -1.128126     -4.577988      2.693884
  H      -1.009111     -7.380616      3.942993
  H      -0.363147     -6.837294      2.390258
  H      -4.575990     -8.215301      4.937466
  H      -3.120536     -7.262788      5.201768
  H      -4.046114     -8.490718      2.544490
  H      -2.668984     -8.986497      3.548900
  H      -4.451246     -5.787596      0.067678
  H      -5.013987     -6.542815      1.563862
  H      -2.066298     -6.159303      0.718177
  H      -3.022884     -7.639727      0.510607
  C      -3.446336     -3.642519      1.266233
  C      -3.314400     -3.252573     -0.083396
  C      -2.733078     -2.025866     -0.353568
  C      -2.246230     -1.228371      0.692637
  C      -2.324085     -1.714851      1.998127
  C      -1.438394     -1.097109      3.032435
  O      -0.681329     -1.763385      3.706269
  C      -1.525668      0.443304      3.155656
  O      -2.384734      1.102994      2.653072
  Br     -0.115012      1.190547      4.271314
  N      -2.935262     -2.882945      2.274359
  C      -5.953859     -6.158050      4.211290
  C      -6.988552     -7.084532      4.454195
  C      -8.295460     -6.620939      4.368150
  C      -8.562867     -5.286745      4.037591
  C      -7.497799     -4.403730      3.838633
  C      -7.789654     -3.011342      3.432262
  O      -8.931454     -2.565294      3.367993
  C      -6.598637     -2.174631      3.078904
  O      -5.419067     -2.474937      3.264125
  Br     -7.000886     -0.471380      2.310544
  N      -6.221452     -4.836693      3.977370
  C      -2.466253     -5.017970      5.696907
  C      -1.583415     -5.557547      6.652807
  C      -2.061561     -5.751200      7.940560
  C      -3.394697     -5.445782      8.242352
  C      -4.217549     -4.886497      7.260508
  C      -5.636150     -4.617446      7.641515
  O      -6.185908     -5.257093      8.517070
  C      -6.362702     -3.413608      7.000929
  O      -5.817953     -2.460677      6.529434
  Br     -8.303324     -3.518586      7.194354
  N      -3.751006     -4.643611      6.013691
  H      -3.699968     -3.882384     -0.884202
  H      -2.647930     -1.679455     -1.384325
  H      -1.754472     -0.278491      0.490057
  H      -6.766428     -8.126948      4.675335
  H      -9.123427     -7.308811      4.544672
  H      -9.577029     -4.907715      3.930905
  H      -0.564153     -5.822329      6.373369
  H      -1.406295     -6.158224      8.711042
  H      -3.810446     -5.620316      9.232937
  N      -3.531466     -2.358292      4.931134
  N      -2.628425     -2.082836      5.645450
  H      -1.898163     -2.833831      5.858284
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.109781570327
  N      -4.080556     -4.697221      1.822801
  C      -4.193825     -5.945371      1.120380
  C      -2.858367     -6.756943      1.167606
  N      -2.435922     -7.181242      2.473112
  C      -3.254819     -8.111856      3.204327
  C      -3.901630     -7.487263      4.458509
  N      -4.619398     -6.288627      4.136725
  Mo     -4.147948     -4.226790      3.828299
  N      -2.310137     -4.823490      4.363695
  C      -1.177278     -5.242508      3.570324
  C      -1.216616     -6.718270      3.086068
  H      -0.240418     -5.094341      4.133189
  H      -1.128744     -4.570854      2.703135
  H      -1.012272     -7.377005      3.943039
  H      -0.361712     -6.829189      2.393773
  H      -4.567307     -8.224591      4.934573
  H      -3.112020     -7.268957      5.196141
  H      -4.044819     -8.483798      2.536761
  H      -2.663830     -8.987620      3.531745
  H      -4.440178     -5.778724      0.059032
  H      -5.009329     -6.538164      1.551944
  H      -2.059499     -6.148079      0.719779
  H      -3.011959     -7.630806      0.506012
  C      -3.447003     -3.633482      1.265797
  C      -3.332481     -3.235033     -0.082317
  C      -2.750352     -2.007402     -0.352671
  C      -2.248568     -1.220271      0.694438
  C      -2.316846     -1.715313      1.997690
  C      -1.419820     -1.104633      3.027001
  O      -0.679497     -1.777102      3.713327
  C      -1.481865      0.437149      3.138980
  O      -2.370385      1.096762      2.690745
  Br     -0.013134      1.180882      4.179931
  N      -2.928670     -2.880287      2.273484
  C      -5.954089     -6.172154      4.215338
  C      -6.986002     -7.098791      4.463364
  C      -8.293627     -6.635747      4.377073
  C      -8.563375     -5.303963      4.042809
  C      -7.500511     -4.419569      3.839203
  C      -7.788504     -3.026964      3.429725
  O      -8.930967     -2.583548      3.352771
  C      -6.595291     -2.191977      3.087654
  O      -5.414386     -2.493496      3.274692
  Br     -6.986931     -0.482033      2.331671
  N      -6.224437     -4.852138      3.976520
  C      -2.475007     -5.013792      5.701522
  C      -1.594196     -5.554172      6.658842
  C      -2.075906     -5.749239      7.945164
  C      -3.408706     -5.443278      8.243656
  C      -4.229715     -4.883286      7.261312
  C      -5.645985     -4.601380      7.645984
  O      -6.197053     -5.229860      8.528135
  C      -6.370009     -3.402578      6.993313
  O      -5.822237     -2.461810      6.501692
  Br     -8.311019     -3.493322      7.199646
  N      -3.761173     -4.639877      6.016197
  H      -3.730692     -3.858398     -0.881774
  H      -2.676035     -1.653753     -1.381464
  H      -1.754919     -0.271182      0.492726
  H      -6.763211     -8.140057      4.688620
  H      -9.120532     -7.323925      4.557099
  H      -9.578291     -4.926472      3.937803
  H      -0.574470     -5.818366      6.381050
  H      -1.422681     -6.155213      8.717857
  H      -3.825920     -5.615189      9.234119
  N      -3.537554     -2.354527      4.930352
  N      -2.629019     -2.086158      5.637521
  H      -1.918065     -2.849825      5.872515
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.110249823858
  N      -4.079989     -4.689662      1.823625
  C      -4.189510     -5.936084      1.117462
  C      -2.852936     -6.747094      1.168955
  N      -2.434893     -7.169396      2.475071
  C      -3.250309     -8.107478      3.201090
  C      -3.897545     -7.490346      4.459897
  N      -4.620421     -6.293591      4.142578
  Mo     -4.158125     -4.239686      3.825487
  N      -2.316733     -4.825071      4.370343
  C      -1.178960     -5.236514      3.581897
  C      -1.215170     -6.709434      3.089659
  H      -0.246092     -5.089643      4.151648
  H      -1.126005     -4.561231      2.717653
  H      -1.011605     -7.373170      3.942930
  H      -0.361404     -6.816707      2.395632
  H      -4.560912     -8.229863      4.935112
  H      -3.104869     -7.271687      5.193840
  H      -4.042793     -8.474534      2.533775
  H      -2.657287     -8.984530      3.520176
  H      -4.429214     -5.767206      0.055187
  H      -5.005384     -6.531370      1.545090
  H      -2.054614     -6.134253      0.725283
  H      -3.002727     -7.620671      0.506421
  C      -3.445523     -3.623940      1.269507
  C      -3.352014     -3.219739     -0.077906
  C      -2.769345     -1.992469     -0.354302
  C      -2.250738     -1.212363      0.689904
  C      -2.307752     -1.712779      1.992509
  C      -1.404900     -1.102168      3.017376
  O      -0.683541     -1.773305      3.725049
  C      -1.432567      0.443444      3.101261
  O      -2.333837      1.107434      2.686036
  Br      0.093087      1.179630      4.062243
  N      -2.917293     -2.876079      2.273241
  C      -5.954944     -6.180335      4.222825
  C      -6.985365     -7.106098      4.476720
  C      -8.293160     -6.641551      4.391930
  C      -8.563856     -5.312313      4.051652
  C      -7.502347     -4.428697      3.839370
  C      -7.783674     -3.037938      3.416969
  O      -8.926064     -2.596827      3.318708
  C      -6.585997     -2.204809      3.093487
  O      -5.404914     -2.512403      3.286067
  Br     -6.961527     -0.485537      2.357516
  N      -6.227101     -4.861811      3.977752
  C      -2.485211     -5.010233      5.708337
  C      -1.605895     -5.549894      6.667648
  C      -2.091778     -5.751096      7.951652
  C      -3.425696     -5.451991      8.246193
  C      -4.244194     -4.890063      7.263038
  C      -5.664758     -4.615999      7.645562
  O      -6.215023     -5.247465      8.524959
  C      -6.390971     -3.413644      6.996381
  O      -5.843507     -2.469432      6.512093
  Br     -8.332946     -3.519279      7.189771
  N      -3.773505     -4.641015      6.021375
  H      -3.764716     -3.839485     -0.872821
  H      -2.708948     -1.634354     -1.382259
  H      -1.756810     -0.264062      0.485863
  H      -6.763614     -8.146484      4.706751
  H      -9.120010     -7.328397      4.577491
  H      -9.579117     -4.935340      3.946819
  H      -0.584337     -5.809209      6.392049
  H      -1.440950     -6.158256      8.725871
  H      -3.846641     -5.630312      9.234021
  N      -3.536557     -2.345187      4.933865
  N      -2.619578     -2.093102      5.633634
  H      -1.912095     -2.862303      5.855061
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.110741732466
  N      -4.079894     -4.682228      1.827918
  C      -4.185847     -5.927530      1.117754
  C      -2.848115     -6.737176      1.171531
  N      -2.432733     -7.157558      2.478160
  C      -3.243687     -8.103944      3.198578
  C      -3.894144     -7.495988      4.460803
  N      -4.622164     -6.301470      4.147156
  Mo     -4.169165     -4.252071      3.825439
  N      -2.323543     -4.830649      4.378607
  C      -1.179040     -5.231867      3.595988
  C      -1.211136     -6.701496      3.092294
  H      -0.250786     -5.087377      4.173825
  H      -1.120870     -4.551456      2.736214
  H      -1.005140     -7.372367      3.939505
  H      -0.360466     -6.802226      2.393760
  H      -4.555891     -8.238862      4.932645
  H      -3.100796     -7.277579      5.193591
  H      -4.036308     -8.468381      2.529794
  H      -2.647162     -8.980557      3.511258
  H      -4.421142     -5.755691      0.055110
  H      -5.001618     -6.525081      1.542376
  H      -2.051209     -6.120224      0.730581
  H      -2.995273     -7.610250      0.507730
  C      -3.444890     -3.613807      1.276343
  C      -3.376119     -3.205740     -0.071276
  C      -2.794557     -1.980028     -0.356908
  C      -2.258007     -1.203012      0.680363
  C      -2.300002     -1.705046      1.983737
  C      -1.394151     -1.090901      3.003306
  O      -0.696084     -1.755340      3.740029
  C      -1.392886      0.459005      3.059644
  O      -2.296578      1.129455      2.659832
  Br      0.176824      1.183314      3.954594
  N      -2.904429     -2.870096      2.273443
  C      -5.956420     -6.190234      4.228437
  C      -6.986907     -7.114450      4.486633
  C      -8.294356     -6.647334      4.401109
  C      -8.564639     -5.320016      4.053440
  C      -7.503030     -4.438206      3.835224
  C      -7.775873     -3.050056      3.397990
  O      -8.917689     -2.611009      3.273487
  C      -6.573650     -2.217774      3.101339
  O      -5.392973     -2.536147      3.301049
  Br     -6.929935     -0.486544      2.393561
  N      -6.229270     -4.873048      3.978377
  C      -2.496307     -5.015714      5.715514
  C      -1.618710     -5.554952      6.677135
  C      -2.107445     -5.761377      7.959507
  C      -3.441887     -5.465914      8.252857
  C      -4.256630     -4.901750      7.267210
  C      -5.679062     -4.625027      7.645858
  O      -6.236003     -5.252210      8.522861
  C      -6.396985     -3.417650      6.986985
  O      -5.839836     -2.480567      6.500976
  Br     -8.338110     -3.512096      7.186220
  N      -3.785446     -4.650219      6.028363
  H      -3.805012     -3.823506     -0.859210
  H      -2.751357     -1.619541     -1.384911
  H      -1.765106     -0.255813      0.470365
  H      -6.767669     -8.154358      4.721016
  H      -9.122051     -7.332037      4.591006
  H      -9.579589     -4.942916      3.945249
  H      -0.595299     -5.809409      6.403655
  H      -1.458372     -6.170593      8.734285
  H      -3.865523     -5.648042      9.238780
  N      -3.531415     -2.338097      4.950276
  N      -2.609105     -2.101608      5.645802
  H      -1.909054     -2.874038      5.865918
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.111226302985
  N      -4.077100     -4.674339      1.835100
  C      -4.180572     -5.918996      1.121159
  C      -2.841632     -6.727152      1.176980
  N      -2.430347     -7.147187      2.484861
  C      -3.238995     -8.101099      3.197866
  C      -3.894514     -7.502933      4.462426
  N      -4.624999     -6.309421      4.151051
  Mo     -4.179835     -4.261712      3.826333
  N      -2.332039     -4.835048      4.387058
  C      -1.179232     -5.227849      3.612484
  C      -1.206961     -6.695599      3.099562
  H      -0.255893     -5.085629      4.198630
  H      -1.115087     -4.543753      2.756289
  H      -0.998526     -7.372466      3.941447
  H      -0.358941     -6.790027      2.397135
  H      -4.556020     -8.250271      4.927406
  H      -3.103510     -7.286312      5.198026
  H      -4.029172     -8.463564      2.525009
  H      -2.639681     -8.977030      3.507008
  H      -4.412901     -5.744712      0.058359
  H      -4.996668     -6.517608      1.543324
  H      -2.045348     -6.107621      0.738434
  H      -2.987349     -7.599409      0.511591
  C      -3.442063     -3.602485      1.283774
  C      -3.396294     -3.193754     -0.065219
  C      -2.817344     -1.970510     -0.361544
  C      -2.265933     -1.192311      0.666673
  C      -2.292084     -1.691373      1.971796
  C      -1.390401     -1.067728      2.987238
  O      -0.710704     -1.719645      3.751900
  C      -1.363929      0.485220      3.008574
  O      -2.264881      1.162520      2.613616
  Br      0.246765      1.199992      3.833638
  N      -2.888913     -2.860333      2.272752
  C      -5.959297     -6.198444      4.232636
  C      -6.991503     -7.120007      4.494312
  C      -8.298054     -6.649703      4.405314
  C      -8.566007     -5.323020      4.049697
  C      -7.502759     -4.444083      3.829206
  C      -7.766198     -3.057429      3.382327
  O      -8.906551     -2.619407      3.230335
  C      -6.559635     -2.228830      3.108792
  O      -5.379741     -2.560679      3.313870
  Br     -6.895381     -0.486454      2.425658
  N      -6.230478     -4.881805      3.978901
  C      -2.508193     -5.023247      5.722913
  C      -1.631179     -5.562460      6.685583
  C      -2.120474     -5.773498      7.967103
  C      -3.455929     -5.481542      8.261167
  C      -4.268123     -4.914674      7.273629
  C      -5.692418     -4.641000      7.648467
  O      -6.258339     -5.278999      8.511080
  C      -6.403206     -3.422274      6.994389
  O      -5.839480     -2.481951      6.523263
  Br     -8.344648     -3.519369      7.178357
  N      -3.797439     -4.660014      6.036078
  H      -3.839932     -3.811245     -0.845342
  H      -2.790923     -1.610538     -1.390506
  H      -1.776688     -0.245076      0.448569
  H      -6.775796     -8.159685      4.733071
  H      -9.127646     -7.331250      4.598502
  H      -9.580012     -4.944676      3.936546
  H      -0.606622     -5.813879      6.413037
  H      -1.471561     -6.185189      8.740860
  H      -3.880898     -5.667571      9.245657
  N      -3.516235     -2.328697      4.970559
  N      -2.583741     -2.126025      5.661436
  H      -1.901534     -2.913608      5.873884
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.111665463262
  N      -4.069603     -4.667539      1.841920
  C      -4.171616     -5.911886      1.125141
  C      -2.832587     -6.718871      1.182250
  N      -2.426341     -7.140573      2.491639
  C      -3.234121     -8.101411      3.195927
  C      -3.897300     -7.514023      4.461266
  N      -4.628723     -6.320634      4.152548
  Mo     -4.189027     -4.269778      3.828231
  N      -2.338572     -4.842143      4.397024
  C      -1.178418     -5.228099      3.629726
  C      -1.201724     -6.693733      3.107741
  H      -0.259118     -5.088306      4.222759
  H      -1.109681     -4.539797      2.777324
  H      -0.990500     -7.376190      3.944394
  H      -0.355219     -6.781548      2.402794
  H      -4.559491     -8.267151      4.916156
  H      -3.112154     -7.300917      5.204251
  H      -4.018787     -8.463865      2.516647
  H      -2.632469     -8.976292      3.504214
  H      -4.403816     -5.736024      0.062602
  H      -4.988615     -6.510205      1.545648
  H      -2.035218     -6.099289      0.746014
  H      -2.977542     -7.589856      0.514829
  C      -3.438395     -3.590698      1.289177
  C      -3.416198     -3.184866     -0.062460
  C      -2.842486     -1.963565     -0.369609
  C      -2.277949     -1.181334      0.648255
  C      -2.284996     -1.674488      1.955414
  C      -1.390476     -1.038688      2.966737
  O      -0.728625     -1.675327      3.759319
  C      -1.350249      0.515820      2.955577
  O      -2.250379      1.195990      2.563974
  Br      0.286808      1.228066      3.729075
  N      -2.871696     -2.848313      2.268765
  C      -5.963699     -6.208919      4.234400
  C      -6.999755     -7.125495      4.498377
  C      -8.304232     -6.650113      4.403172
  C      -8.567194     -5.322981      4.040645
  C      -7.500274     -4.448256      3.822542
  C      -7.752626     -3.060791      3.373269
  O      -8.890943     -2.618866      3.206060
  C      -6.542048     -2.237642      3.125001
  O      -5.363064     -2.585827      3.332072
  Br     -6.853175     -0.481052      2.471924
  N      -6.230463     -4.891787      3.979580
  C      -2.518374     -5.035808      5.731055
  C      -1.642804     -5.575620      6.695525
  C      -2.132719     -5.787558      7.976537
  C      -3.469237     -5.495682      8.270809
  C      -4.278401     -4.928128      7.280301
  C      -5.703043     -4.652721      7.647641
  O      -6.277638     -5.291802      8.503465
  C      -6.402967     -3.425935      6.991063
  O      -5.829999     -2.488570      6.525271
  Br     -8.344352     -3.508196      7.170459
  N      -3.806933     -4.671539      6.043778
  H      -3.874098     -3.803237     -0.833604
  H      -2.832589     -1.605619     -1.399780
  H      -1.794189     -0.233605      0.419766
  H      -6.789169     -8.165213      4.741599
  H      -9.137008     -7.327418      4.597575
  H      -9.579403     -4.941818      3.921467
  H      -0.617607     -5.826840      6.424879
  H      -1.483621     -6.200057      8.749739
  H      -3.895281     -5.681885      9.254651
  N      -3.496603     -2.322261      4.999860
  N      -2.559684     -2.150748      5.689443
  H      -1.889246     -2.948954      5.896270
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112011524532
  N      -4.055831     -4.662094      1.847816
  C      -4.158331     -5.905826      1.128798
  C      -2.820819     -6.713551      1.187217
  N      -2.421257     -7.139549      2.497824
  C      -3.230683     -8.105534      3.192802
  C      -3.903100     -7.528197      4.457555
  N      -4.634160     -6.334044      4.152185
  Mo     -4.195642     -4.277516      3.829805
  N      -2.344392     -4.849442      4.405697
  C      -1.178659     -5.231674      3.644489
  C      -1.197627     -6.696024      3.117938
  H      -0.262513     -5.092591      4.242574
  H      -1.107151     -4.540869      2.794186
  H      -0.986158     -7.381246      3.952160
  H      -0.349789     -6.779523      2.414127
  H      -4.566411     -8.287644      4.900645
  H      -3.125739     -7.319511      5.210450
  H      -4.008513     -8.468337      2.506056
  H      -2.628271     -8.979934      3.501896
  H      -4.391353     -5.728980      0.066661
  H      -4.977134     -6.502552      1.547848
  H      -2.020072     -6.096318      0.754332
  H      -2.965588     -7.582687      0.517306
  C      -3.430685     -3.579626      1.291781
  C      -3.425615     -3.180401     -0.063100
  C      -2.859996     -1.958823     -0.380089
  C      -2.290069     -1.169530      0.628933
  C      -2.280092     -1.656176      1.937806
  C      -1.395362     -1.005271      2.946383
  O      -0.740673     -1.626249      3.756953
  C      -1.356360      0.548929      2.908045
  O      -2.265710      1.224903      2.531667
  Br      0.302977      1.273033      3.624178
  N      -2.852963     -2.834777      2.262322
  C      -5.969563     -6.220434      4.234540
  C      -7.010752     -7.130531      4.499672
  C      -8.312244     -6.649077      4.396374
  C      -8.568113     -5.320612      4.029410
  C      -7.496593     -4.450324      3.818455
  C      -7.738281     -3.057901      3.378378
  O      -8.874424     -2.609957      3.204570
  C      -6.523976     -2.242985      3.146091
  O      -5.345804     -2.607556      3.350345
  Br     -6.809784     -0.474381      2.516304
  N      -6.229833     -4.901655      3.981766
  C      -2.527210     -5.049063      5.738442
  C      -1.653746     -5.592107      6.703483
  C      -2.144339     -5.802305      7.984367
  C      -3.480952     -5.506562      8.278484
  C      -4.287697     -4.937511      7.286889
  C      -5.711387     -4.658207      7.648779
  O      -6.293726     -5.300413      8.497247
  C      -6.402573     -3.424254      6.995952
  O      -5.823455     -2.487775      6.535458
  Br     -8.344860     -3.494264      7.165010
  N      -3.814937     -4.680196      6.050294
  H      -3.891804     -3.801966     -0.826527
  H      -2.862249     -1.604894     -1.411787
  H      -1.814831     -0.219552      0.390969
  H      -6.805791     -8.170404      4.747127
  H      -9.149112     -7.321599      4.589662
  H      -9.578124     -4.935402      3.905397
  H      -0.629233     -5.847732      6.434366
  H      -1.495285     -6.215798      8.756985
  H      -3.907291     -5.690362      9.262596
  N      -3.470803     -2.312699      5.026062
  N      -2.528311     -2.177430      5.712183
  H      -1.876897     -2.992932      5.917491
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112253843306
  N      -4.036948     -4.659467      1.851890
  C      -4.142097     -5.902230      1.131320
  C      -2.808095     -6.713453      1.190542
  N      -2.415083     -7.145431      2.501538
  C      -3.228094     -8.113534      3.189173
  C      -3.910202     -7.542772      4.451513
  N      -4.639962     -6.347242      4.149356
  Mo     -4.197494     -4.284004      3.831973
  N      -2.346782     -4.858548      4.412379
  C      -1.178602     -5.239590      3.653999
  C      -1.194374     -6.703250      3.127289
  H      -0.264047     -5.099450      4.254455
  H      -1.106697     -4.547883      2.804197
  H      -0.985708     -7.388476      3.962159
  H      -0.342762     -6.785784      2.427807
  H      -4.575680     -8.306796      4.883902
  H      -3.140477     -7.338720      5.214116
  H      -3.999560     -8.477381      2.495932
  H      -2.626430     -8.987844      3.500576
  H      -4.376248     -5.724495      0.069618
  H      -4.963217     -6.496591      1.549222
  H      -2.002449     -6.099938      0.761771
  H      -2.953244     -7.580402      0.517929
  C      -3.419585     -3.572535      1.291731
  C      -3.423708     -3.183009     -0.066411
  C      -2.869316     -1.958218     -0.391997
  C      -2.303054     -1.158937      0.610813
  C      -2.279740     -1.639916      1.921176
  C      -1.403717     -0.972420      2.927007
  O      -0.747124     -1.579527      3.746178
  C      -1.383013      0.580280      2.873811
  O      -2.310122      1.243531      2.520023
  Br      0.286474      1.331603      3.542850
  N      -2.835684     -2.823031      2.254767
  C      -5.975214     -6.230450      4.232968
  C      -7.022211     -7.133747      4.496997
  C      -8.320304     -6.645172      4.387504
  C      -8.568148     -5.314602      4.021019
  C      -7.491766     -4.448755      3.819144
  C      -7.724211     -3.049122      3.394191
  O      -8.858543     -2.592067      3.229436
  C      -6.506518     -2.241850      3.171972
  O      -5.329078     -2.620661      3.369806
  Br     -6.770154     -0.462861      2.563270
  N      -6.228506     -4.909097      3.985713
  C      -2.532564     -5.063264      5.744098
  C      -1.662922     -5.612251      6.709379
  C      -2.155680     -5.818436      7.990163
  C      -3.490951     -5.514613      8.282626
  C      -4.294700     -4.943329      7.290785
  C      -5.716738     -4.655867      7.648307
  O      -6.303494     -5.292916      8.498143
  C      -6.400649     -3.421074      6.993758
  O      -5.816729     -2.488956      6.529587
  Br     -8.343726     -3.474441      7.160366
  N      -3.819212     -4.687284      6.054184
  H      -3.890738     -3.810673     -0.824075
  H      -2.878399     -1.609827     -1.425496
  H      -1.839315     -0.204912      0.365403
  H      -6.822852     -8.174223      4.746673
  H      -9.161525     -7.313178      4.577496
  H      -9.575951     -4.924455      3.894874
  H      -0.640116     -5.876054      6.441877
  H      -1.508429     -6.233995      8.763080
  H      -3.918174     -5.694212      9.267230
  N      -3.444651     -2.304391      5.047298
  N      -2.500238     -2.193288      5.731117
  H      -1.862475     -3.020992      5.938585
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112427992530
  N      -4.017505     -4.660731      1.854359
  C      -4.127162     -5.902689      1.133306
  C      -2.797704     -6.719706      1.192599
  N      -2.409389     -7.157811      2.503080
  C      -3.227834     -8.123560      3.187613
  C      -3.917907     -7.553003      4.445862
  N      -4.644938     -6.355678      4.144350
  Mo     -4.194122     -4.287155      3.834783
  N      -2.346008     -4.867404      4.414443
  C      -1.178280     -5.249925      3.655875
  C      -1.192684     -6.714543      3.134723
  H      -0.263772     -5.106719      4.255953
  H      -1.107733     -4.560141      2.804199
  H      -0.989779     -7.396476      3.973709
  H      -0.336091     -6.800422      2.441483
  H      -4.586961     -8.317869      4.871539
  H      -3.153473     -7.352434      5.215162
  H      -3.995151     -8.488675      2.490399
  H      -2.628645     -8.998088      3.503173
  H      -4.361815     -5.724207      0.071904
  H      -4.950484     -6.494378      1.550771
  H      -1.987243     -6.109871      0.767627
  H      -2.944275     -7.584574      0.517724
  C      -3.406045     -3.572637      1.289770
  C      -3.407343     -3.192139     -0.070929
  C      -2.865245     -1.962400     -0.402702
  C      -2.313184     -1.151162      0.597651
  C      -2.285159     -1.627974      1.909223
  C      -1.418519     -0.943287      2.913896
  O      -0.750910     -1.539026      3.732211
  C      -1.426258      0.607146      2.856933
  O      -2.371069      1.251855      2.516737
  Br      0.237123      1.394317      3.505200
  N      -2.823737     -2.815492      2.248454
  C      -5.979228     -6.234227      4.229615
  C      -7.031313     -7.132709      4.489781
  C      -8.326619     -6.637684      4.378665
  C      -8.567660     -5.304356      4.018141
  C      -7.487370     -4.441896      3.824840
  C      -7.714115     -3.034827      3.417031
  O      -8.846942     -2.571015      3.263204
  C      -6.493646     -2.232993      3.194333
  O      -5.316898     -2.620995      3.384105
  Br     -6.744683     -0.448510      2.597494
  N      -6.226939     -4.909961      3.990396
  C      -2.533527     -5.075115      5.745891
  C      -1.667767     -5.630777      6.710498
  C      -2.162999     -5.833403      7.991239
  C      -3.495890     -5.520491      8.281942
  C      -4.297209     -4.945877      7.291001
  C      -5.717517     -4.649889      7.648335
  O      -6.304815     -5.280878      8.502849
  C      -6.397565     -3.416777      6.993418
  O      -5.811653     -2.488355      6.523644
  Br     -8.341162     -3.458258      7.162620
  N      -3.819099     -4.692756      6.054151
  H      -3.866148     -3.827781     -0.826783
  H      -2.873813     -1.620658     -1.438323
  H      -1.862681     -0.191493      0.348951
  H      -6.836254     -8.174501      4.737624
  H      -9.171364     -7.302604      4.563930
  H      -9.573818     -4.909373      3.893712
  H      -0.647069     -5.903053      6.443604
  H      -1.518579     -6.252301      8.764671
  H      -3.924023     -5.696339      9.267006
  N      -3.421938     -2.298896      5.058020
  N      -2.476717     -2.201576      5.741073
  H      -1.851405     -3.039293      5.952321
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112561079290
  N      -3.997426     -4.662182      1.857857
  C      -4.112441     -5.902655      1.135324
  C      -2.787343     -6.726552      1.194314
  N      -2.403211     -7.170879      2.503585
  C      -3.227543     -8.132998      3.186050
  C      -3.923726     -7.559953      4.440358
  N      -4.647500     -6.360766      4.137647
  Mo     -4.189577     -4.290962      3.837747
  N      -2.344710     -4.876823      4.415020
  C      -1.177662     -5.259964      3.655834
  C      -1.190885     -6.726085      3.141963
  H      -0.263232     -5.112765      4.255307
  H      -1.108493     -4.572888      2.801791
  H      -0.996455     -7.403700      3.986436
  H      -0.328789     -6.817519      2.456048
  H      -4.597451     -8.322890      4.861952
  H      -3.161984     -7.362126      5.213192
  H      -3.993047     -8.497784      2.486558
  H      -2.631706     -9.008355      3.504995
  H      -4.345669     -5.722396      0.074077
  H      -4.937656     -6.492346      1.551941
  H      -1.972905     -6.118698      0.773883
  H      -2.935367     -7.588926      0.516825
  C      -3.390664     -3.573907      1.289105
  C      -3.391602     -3.204601     -0.073518
  C      -2.862604     -1.969690     -0.413302
  C      -2.324072     -1.145685      0.584637
  C      -2.291711     -1.617676      1.898842
  C      -1.432525     -0.915263      2.900458
  O      -0.755921     -1.499616      3.719738
  C      -1.467437      0.631954      2.842125
  O      -2.429075      1.258108      2.514405
  Br      0.186643      1.453427      3.474684
  N      -2.813376     -2.808407      2.243733
  C      -5.980747     -6.235140      4.225566
  C      -7.036639     -7.130604      4.480456
  C      -8.330002     -6.629383      4.372437
  C      -8.565936     -5.293361      4.020778
  C      -7.482686     -4.433807      3.832599
  C      -7.703372     -3.021229      3.436232
  O      -8.834367     -2.550608      3.292802
  C      -6.479467     -2.223297      3.218249
  O      -5.303381     -2.618629      3.400834
  Br     -6.720442     -0.431816      2.640958
  N      -6.224692     -4.908421      3.994302
  C      -2.534405     -5.084923      5.746390
  C      -1.673159     -5.647044      6.710736
  C      -2.172632     -5.848515      7.990563
  C      -3.503140     -5.527541      8.278169
  C      -4.301360     -4.948077      7.287938
  C      -5.719875     -4.642496      7.647966
  O      -6.305983     -5.266836      8.508636
  C      -6.397031     -3.412898      6.991246
  O      -5.810108     -2.489093      6.513164
  Br     -8.340923     -3.445406      7.165921
  N      -3.819591     -4.697977      6.051773
  H      -3.841443     -3.850041     -0.826418
  H      -2.871382     -1.635223     -1.451135
  H      -1.887492     -0.180606      0.332112
  H      -6.845260     -8.174285      4.723256
  H      -9.177336     -7.292304      4.553100
  H      -9.570926     -4.894006      3.900499
  H      -0.653985     -5.925552      6.444627
  H      -1.532738     -6.271918      8.765278
  H      -3.933504     -5.701135      9.262811
  N      -3.399860     -2.298363      5.065374
  N      -2.455137     -2.209120      5.749535
  H      -1.841604     -3.055255      5.963713
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112653340755
  N      -3.981510     -4.666907      1.860719
  C      -4.101922     -5.907527      1.138973
  C      -2.780849     -6.737826      1.196575
  N      -2.397635     -7.187580      2.504258
  C      -3.228733     -8.142697      3.188375
  C      -3.930251     -7.562790      4.436999
  N      -4.650387     -6.362378      4.129279
  Mo     -4.183777     -4.291411      3.841680
  N      -2.342291     -4.885895      4.411828
  C      -1.176526     -5.270773      3.651418
  C      -1.188972     -6.739727      3.147304
  H      -0.261393     -5.118765      4.248852
  H      -1.109310     -4.587868      2.793956
  H      -1.002181     -7.411597      3.998114
  H      -0.322267     -6.837842      2.467949
  H      -4.608654     -8.322134      4.857567
  H      -3.170868     -7.365378      5.212186
  H      -3.992265     -8.508658      2.487133
  H      -2.637037     -9.018185      3.514121
  H      -4.335123     -5.726746      0.077944
  H      -4.928445     -6.494413      1.556735
  H      -1.963690     -6.132058      0.778085
  H      -2.932272     -7.598028      0.517189
  C      -3.376847     -3.580249      1.287763
  C      -3.368100     -3.216897     -0.076552
  C      -2.849959     -1.978216     -0.420821
  C      -2.330697     -1.141277      0.575659
  C      -2.301489     -1.608846      1.891586
  C      -1.455690     -0.890367      2.894925
  O      -0.763936     -1.463654      3.709340
  C      -1.518176      0.655153      2.837849
  O      -2.487096      1.262647      2.495739
  Br      0.112859      1.507196      3.487442
  N      -2.808724     -2.804016      2.240029
  C      -5.982492     -6.231328      4.219988
  C      -7.041713     -7.125366      4.467760
  C      -8.333580     -6.618850      4.365671
  C      -8.565630     -5.279476      4.025057
  C      -7.479548     -4.422469      3.841079
  C      -7.696635     -3.005940      3.454979
  O      -8.826233     -2.531491      3.315765
  C      -6.470488     -2.209609      3.236369
  O      -5.295189     -2.610039      3.411693
  Br     -6.709700     -0.415097      2.670919
  N      -6.223386     -4.902460      3.997667
  C      -2.532650     -5.094319      5.743185
  C      -1.674258     -5.660385      6.707311
  C      -2.175843     -5.861018      7.986792
  C      -3.504520     -5.533935      8.273563
  C      -4.300480     -4.950848      7.283142
  C      -5.717398     -4.638246      7.646079
  O      -6.302220     -5.256731      8.511985
  C      -6.390369     -3.407949      6.988825
  O      -5.800041     -2.488689      6.505984
  Br     -8.333012     -3.430266      7.174269
  N      -3.817104     -4.704575      6.047016
  H      -3.804528     -3.870393     -0.830289
  H      -2.854241     -1.651008     -1.461004
  H      -1.906561     -0.170966      0.322284
  H      -6.853570     -8.171710      4.701628
  H      -9.182841     -7.280630      4.541593
  H      -9.569575     -4.875902      3.909965
  H      -0.655943     -5.942085      6.441183
  H      -1.539053     -6.288217      8.762019
  H      -3.936132     -5.705793      9.257981
  N      -3.379616     -2.301005      5.069116
  N      -2.436334     -2.216251      5.755881
  H      -1.832628     -3.067721      5.974427
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112731209858
  N      -3.969031     -4.668548      1.864390
  C      -4.093080     -5.908589      1.141869
  C      -2.774230     -6.743632      1.198665
  N      -2.392315     -7.198116      2.504818
  C      -3.228906     -8.148375      3.188833
  C      -3.933117     -7.563634      4.434178
  N      -4.650624     -6.362429      4.121722
  Mo     -4.181240     -4.294951      3.843630
  N      -2.341571     -4.892959      4.409472
  C      -1.175357     -5.277778      3.649918
  C      -1.186429     -6.748784      3.152632
  H      -0.260483     -5.122206      4.246920
  H      -1.108551     -4.597591      2.790393
  H      -1.006909     -7.416657      4.008079
  H      -0.315982     -6.852287      2.478883
  H      -4.614964     -8.319648      4.854807
  H      -3.174422     -7.365942      5.209721
  H      -3.991835     -8.513007      2.486161
  H      -2.641136     -9.024886      3.518406
  H      -4.324491     -5.726607      0.080803
  H      -4.920627     -6.493759      1.559691
  H      -1.955619     -6.138288      0.782282
  H      -2.928266     -7.601517      0.517118
  C      -3.365919     -3.581740      1.288247
  C      -3.359687     -3.226155     -0.077428
  C      -2.849028     -1.985860     -0.427908
  C      -2.335862     -1.139868      0.565025
  C      -2.304240     -1.602067      1.883833
  C      -1.465116     -0.872602      2.885229
  O      -0.770671     -1.437345      3.703631
  C      -1.548495      0.671793      2.831102
  O      -2.525027      1.265784      2.485449
  Br      0.066729      1.544845      3.487963
  N      -2.803508     -2.798546      2.236938
  C      -5.982528     -6.228768      4.215739
  C      -7.043127     -7.122507      4.457952
  C      -8.334384     -6.611967      4.363050
  C      -8.564634     -5.270192      4.031701
  C      -7.476809     -4.415094      3.847808
  C      -7.688793     -2.997033      3.465655
  O      -8.816840     -2.519201      3.323765
  C      -6.459897     -2.202754      3.254802
  O      -5.284906     -2.607827      3.424636
  Br     -6.695487     -0.402711      2.708399
  N      -6.221848     -4.898972      3.998738
  C      -2.533341     -5.098951      5.740825
  C      -1.677431     -5.666551      6.706041
  C      -2.181988     -5.868414      7.984305
  C      -3.510411     -5.539229      8.268961
  C      -4.303969     -4.952953      7.277495
  C      -5.719641     -4.635574      7.643589
  O      -6.304837     -5.253282      8.509739
  C      -6.389220     -3.402912      6.987428
  O      -5.796114     -2.486605      6.502380
  Br     -8.331005     -3.420820      7.177007
  N      -3.818345     -4.708167      6.042243
  H      -3.791029     -3.886289     -0.828375
  H      -2.855182     -1.664207     -1.469816
  H      -1.919430     -0.167356      0.307856
  H      -6.857715     -8.171253      4.682957
  H      -9.184511     -7.273326      4.536341
  H      -9.567927     -4.863510      3.921957
  H      -0.658829     -5.948002      6.440685
  H      -1.548327     -6.298213      8.760669
  H      -3.944215     -5.710949      9.252349
  N      -3.360730     -2.306844      5.071698
  N      -2.418797     -2.228477      5.761345
  H      -1.825469     -3.085614      5.984681
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112792666940
  N      -3.963268     -4.670934      1.866643
  C      -4.088354     -5.911364      1.144510
  C      -2.770559     -6.748672      1.200540
  N      -2.388219     -7.206784      2.505395
  C      -3.229408     -8.152260      3.190412
  C      -3.935322     -7.562998      4.432771
  N      -4.651132     -6.361646      4.115413
  Mo     -4.180172     -4.297023      3.845471
  N      -2.340619     -4.897823      4.406555
  C      -1.173927     -5.283325      3.648207
  C      -1.183918     -6.755950      3.155683
  H      -0.259032     -5.125507      4.244601
  H      -1.107326     -4.605043      2.787255
  H      -1.007972     -7.421084      4.013940
  H      -0.311459     -6.862586      2.485130
  H      -4.618817     -8.316902      4.854430
  H      -3.177862     -7.363779      5.208923
  H      -3.990878     -8.516834      2.486131
  H      -2.644962     -9.029223      3.524651
  H      -4.319147     -5.729303      0.083365
  H      -4.916589     -6.494978      1.562757
  H      -1.951400     -6.144104      0.784209
  H      -2.927391     -7.604866      0.517521
  C      -3.360885     -3.583731      1.288454
  C      -3.354926     -3.230737     -0.078344
  C      -2.847244     -1.990399     -0.430639
  C      -2.337571     -1.139569      0.559926
  C      -2.306406     -1.598156      1.879954
  C      -1.476951     -0.862989      2.884265
  O      -0.774886     -1.421996      3.700053
  C      -1.571096      0.682189      2.829163
  O      -2.546012      1.269088      2.466466
  Br      0.029046      1.564585      3.504923
  N      -2.802819     -2.795667      2.235065
  C      -5.983414     -6.226404      4.211881
  C      -7.044507     -7.120627      4.448869
  C      -8.335534     -6.607947      4.359442
  C      -8.565136     -5.264233      4.035247
  C      -7.476126     -4.410207      3.851397
  C      -7.685240     -2.992313      3.470653
  O      -8.812521     -2.511769      3.328749
  C      -6.455137     -2.198036      3.266964
  O      -5.280223     -2.605564      3.432605
  Br     -6.690848     -0.394231      2.733763
  N      -6.221580     -4.896248      3.998535
  C      -2.532689     -5.101791      5.737823
  C      -1.677524     -5.667964      6.704706
  C      -2.183057     -5.870167      7.982308
  C      -3.512335     -5.541467      8.266023
  C      -4.304678     -4.954957      7.272847
  C      -5.719333     -4.635075      7.639717
  O      -6.307102     -5.253337      8.503418
  C      -6.384073     -3.396800      6.984976
  O      -5.785975     -2.484246      6.499095
  Br     -8.324197     -3.404689      7.182487
  N      -3.818340     -4.710897      6.037871
  H      -3.783086     -3.893541     -0.828744
  H      -2.854124     -1.671502     -1.473483
  H      -1.924531     -0.166017      0.301329
  H      -6.861039     -8.171423      4.665655
  H      -9.185900     -7.269547      4.530538
  H      -9.567922     -4.855563      3.928773
  H      -0.658094     -5.947231      6.440088
  H      -1.550245     -6.299681      8.759511
  H      -3.947214     -5.712709      9.248871
  N      -3.348052     -2.313763      5.072065
  N      -2.408853     -2.238421      5.765302
  H      -1.821611     -3.097737      5.997004
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112835666008
  N      -3.960668     -4.673332      1.867690
  C      -4.085146     -5.914667      1.146644
  C      -2.768014     -6.753039      1.202521
  N      -2.385115     -7.214025      2.506432
  C      -3.230424     -8.155023      3.192727
  C      -3.937745     -7.561884      4.432307
  N      -4.651979     -6.360326      4.110797
  Mo     -4.179412     -4.297923      3.846398
  N      -2.339186     -4.900339      4.403112
  C      -1.172023     -5.287944      3.646609
  C      -1.181804     -6.761905      3.157888
  H      -0.257130     -5.129005      4.242677
  H      -1.105016     -4.611450      2.784253
  H      -1.007153     -7.424964      4.017951
  H      -0.308347     -6.870421      2.489012
  H      -4.622058     -8.314726      4.854633
  H      -3.182198     -7.361167      5.209893
  H      -3.989880     -8.520438      2.486793
  H      -2.648789     -9.032096      3.531843
  H      -4.315651     -5.733337      0.085296
  H      -4.914189     -6.496821      1.565050
  H      -1.948267     -6.150007      0.785364
  H      -2.927432     -7.608178      0.518685
  C      -3.359270     -3.586050      1.286981
  C      -3.353946     -3.234223     -0.081001
  C      -2.846244     -1.995090     -0.434554
  C      -2.336096     -1.142110      0.553220
  C      -2.304596     -1.597362      1.873709
  C      -1.480577     -0.860168      2.879763
  O      -0.776586     -1.416661      3.695254
  C      -1.594033      0.685934      2.834316
  O      -2.567840      1.264003      2.454851
  Br     -0.019775      1.580917      3.550565
  N      -2.802038     -2.794666      2.231168
  C      -5.984957     -6.223785      4.208706
  C      -7.046543     -7.118052      4.441272
  C      -8.337222     -6.603702      4.355418
  C      -8.565822     -5.258214      4.037220
  C      -7.475709     -4.405139      3.854310
  C      -7.682732     -2.986628      3.478345
  O      -8.809426     -2.504558      3.333876
  C      -6.451808     -2.193765      3.275773
  O      -5.276930     -2.603670      3.436330
  Br     -6.686777     -0.387579      2.748808
  N      -6.221244     -4.893224      3.998121
  C      -2.530619     -5.102132      5.734608
  C      -1.675309     -5.665645      6.703252
  C      -2.180821     -5.867342      7.980587
  C      -3.511441     -5.540663      8.263405
  C      -4.303337     -4.955484      7.268834
  C      -5.718073     -4.637019      7.633820
  O      -6.310305     -5.260740      8.490196
  C      -6.377748     -3.389946      6.985717
  O      -5.774580     -2.478078      6.504947
  Br     -8.317138     -3.390102      7.183011
  N      -3.816933     -4.711067      6.033689
  H      -3.781990     -3.897666     -0.830825
  H      -2.854050     -1.678101     -1.478069
  H      -1.922598     -0.169193      0.292869
  H      -6.864921     -8.170459      4.651664
  H      -9.187971     -7.265273      4.524614
  H      -9.568032     -4.847520      3.933591
  H      -0.655174     -5.943097      6.439323
  H      -1.547574     -6.294926      8.758465
  H      -3.946952     -5.711822      9.245900
  N      -3.336168     -2.318313      5.068952
  N      -2.399906     -2.246779      5.766430
  H      -1.818290     -3.108298      6.008076
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112867233716
  N      -3.959704     -4.673153      1.868909
  C      -4.082354     -5.914398      1.147335
  C      -2.765407     -6.752831      1.203532
  N      -2.382824     -7.216270      2.506686
  C      -3.229892     -8.156162      3.192379
  C      -3.938407     -7.563071      4.431071
  N      -4.652595     -6.361540      4.108989
  Mo     -4.180449     -4.300628      3.847288
  N      -2.338642     -4.901472      4.402858
  C      -1.170897     -5.289952      3.647978
  C      -1.180391     -6.763817      3.159321
  H      -0.256501     -5.131253      4.244807
  H      -1.103057     -4.613513      2.785525
  H      -1.005717     -7.426984      4.019275
  H      -0.306415     -6.871863      2.491063
  H      -4.622482     -8.316625      4.852577
  H      -3.184396     -7.362041      5.210152
  H      -3.987914     -8.521918      2.485158
  H      -2.649216     -9.033356      3.532949
  H      -4.311795     -5.732855      0.085777
  H      -4.912144     -6.496609      1.564231
  H      -1.945008     -6.150523      0.786770
  H      -2.925412     -7.607057      0.518651
  C      -3.359842     -3.584705      1.287246
  C      -3.359241     -3.234488     -0.081286
  C      -2.850601     -1.996068     -0.436257
  C      -2.336366     -1.143370      0.549819
  C      -2.302783     -1.596913      1.870671
  C      -1.482220     -0.858671      2.878597
  O      -0.772836     -1.413577      3.690047
  C      -1.598545      0.688201      2.831188
  O      -2.570005      1.264483      2.443795
  Br     -0.030869      1.586326      3.558902
  N      -2.800759     -2.793250      2.229481
  C      -5.986246     -6.225618      4.206959
  C      -7.047827     -7.119973      4.436319
  C      -8.338324     -6.604833      4.351272
  C      -8.566251     -5.258482      4.036722
  C      -7.475843     -4.405409      3.855831
  C      -7.681333     -2.985880      3.484130
  O      -8.807752     -2.501992      3.341765
  C      -6.449907     -2.194312      3.284105
  O      -5.274853     -2.605992      3.441066
  Br     -6.681677     -0.385256      2.764237
  N      -6.221382     -4.894622      3.998246
  C      -2.530093     -5.101723      5.734541
  C      -1.675265     -5.663595      6.704819
  C      -2.181746     -5.864777      7.981717
  C      -3.513318     -5.539470      8.262697
  C      -4.304554     -4.955707      7.267273
  C      -5.719688     -4.637530      7.629015
  O      -6.316151     -5.263942      8.480263
  C      -6.374783     -3.384878      6.984577
  O      -5.767537     -2.475685      6.503856
  Br     -8.313524     -3.373318      7.186521
  N      -3.817373     -4.710346      6.032403
  H      -3.790466     -3.897766     -0.829389
  H      -2.861006     -1.679283     -1.479808
  H      -1.921971     -0.171190      0.287873
  H      -6.867110     -8.173099      4.643811
  H      -9.189342     -7.266554      4.518412
  H      -9.568175     -4.846834      3.934215
  H      -0.654722     -5.940630      6.442077
  H      -1.548445     -6.290399      8.760575
  H      -3.949749     -5.710512      9.244838
  N      -3.329206     -2.320014      5.066647
  N      -2.395904     -2.251616      5.767407
  H      -1.820514     -3.115313      6.019603
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112900630904
  N      -3.959841     -4.673743      1.869543
  C      -4.080991     -5.915263      1.148140
  C      -2.764462     -6.753725      1.204440
  N      -2.381457     -7.218910      2.506920
  C      -3.229537     -8.157578      3.193108
  C      -3.939469     -7.564223      4.430644
  N      -4.653628     -6.362734      4.108514
  Mo     -4.180381     -4.302008      3.848530
  N      -2.337120     -4.901766      4.402155
  C      -1.169513     -5.291934      3.648113
  C      -1.179628     -6.765771      3.159639
  H      -0.255391     -5.133800      4.245443
  H      -1.100945     -4.615898      2.785271
  H      -1.004012     -7.428974      4.019399
  H      -0.305661     -6.873183      2.491188
  H      -4.623423     -8.318510      4.851188
  H      -3.187003     -7.363111      5.211363
  H      -3.986290     -8.524876      2.485344
  H      -2.648962     -9.034238      3.535294
  H      -4.309925     -5.733970      0.086432
  H      -4.911332     -6.497712      1.563777
  H      -1.943374     -6.152438      0.787594
  H      -2.924953     -7.607573      0.519135
  C      -3.361387     -3.585215      1.286323
  C      -3.362670     -3.235582     -0.082517
  C      -2.852228     -1.998047     -0.439164
  C      -2.335421     -1.145753      0.545451
  C      -2.301100     -1.598117      1.866331
  C      -1.481536     -0.859406      2.875434
  O      -0.767959     -1.414404      3.682598
  C      -1.607443      0.687514      2.833641
  O      -2.575683      1.260162      2.433914
  Br     -0.057294      1.592153      3.593152
  N      -2.799449     -2.793545      2.226632
  C      -5.987640     -6.226972      4.205446
  C      -7.049632     -7.121242      4.431269
  C      -8.339793     -6.605294      4.346089
  C      -8.566469     -5.258098      4.034937
  C      -7.475729     -4.404998      3.857157
  C      -7.680683     -2.984008      3.489975
  O      -8.806998     -2.497607      3.355794
  C      -6.449020     -2.193461      3.289703
  O      -5.273987     -2.606688      3.443076
  Br     -6.677920     -0.382545      2.773688
  N      -6.221348     -4.895167      3.999194
  C      -2.527918     -5.100844      5.734229
  C      -1.673580     -5.661730      6.705616
  C      -2.180827     -5.861927      7.982402
  C      -3.512745     -5.536920      8.261844
  C      -4.303407     -4.954156      7.266247
  C      -5.719354     -4.636646      7.624128
  O      -6.321452     -5.269104      8.466822
  C      -6.369363     -3.377648      6.986207
  O      -5.758297     -2.469399      6.508426
  Br     -8.308278     -3.357262      7.186584
  N      -3.815733     -4.708664      6.031232
  H      -3.796935     -3.898105     -0.829432
  H      -2.863586     -1.681834     -1.482844
  H      -1.919610     -0.174495      0.282210
  H      -6.869522     -8.174821      4.636999
  H      -9.191369     -7.266973      4.510454
  H      -9.568075     -4.845527      3.932827
  H      -0.653110     -5.939845      6.443810
  H      -1.547421     -6.286071      8.761933
  H      -3.949772     -5.707799      9.243846
  N      -3.322298     -2.318966      5.061145
  N      -2.392850     -2.252041      5.766804
  H      -1.823536     -3.117438      6.029293
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112937993692
  N      -3.960098     -4.673344      1.870756
  C      -4.080091     -5.914919      1.149161
  C      -2.764002     -6.753519      1.205133
  N      -2.380144     -7.220319      2.506758
  C      -3.228103     -8.158768      3.193361
  C      -3.939710     -7.566093      4.430141
  N      -4.654507     -6.364938      4.108899
  Mo     -4.180440     -4.304535      3.850517
  N      -2.335057     -4.902211      4.402580
  C      -1.167758     -5.293426      3.648960
  C      -1.178673     -6.766820      3.159299
  H      -0.254096     -5.136390      4.247228
  H      -1.098255     -4.617238      2.786210
  H      -1.001900     -7.430871      4.018230
  H      -0.305025     -6.872999      2.490120
  H      -4.623581     -8.321272      4.849357
  H      -3.188346     -7.365185      5.212126
  H      -3.984117     -8.527769      2.485616
  H      -2.646616     -9.034595      3.536009
  H      -4.308310     -5.733559      0.087332
  H      -4.910717     -6.498236      1.563254
  H      -1.942408     -6.152685      0.788509
  H      -2.924572     -7.606997      0.519354
  C      -3.363170     -3.584806      1.285766
  C      -3.368821     -3.236851     -0.083110
  C      -2.856139     -2.000504     -0.443358
  C      -2.335005     -1.148382      0.539108
  C      -2.298807     -1.599398      1.860560
  C      -1.478194     -0.859882      2.869854
  O      -0.759359     -1.415469      3.671422
  C      -1.611929      0.686796      2.833825
  O      -2.574573      1.257233      2.418538
  Br     -0.081202      1.596046      3.629943
  N      -2.796606     -2.793511      2.223243
  C      -5.988765     -6.229841      4.203560
  C      -7.051304     -7.124265      4.424473
  C      -8.341124     -6.607117      4.339536
  C      -8.566348     -5.258725      4.033739
  C      -7.475311     -4.405316      3.860539
  C      -7.679451     -2.981503      3.501617
  O      -8.805520     -2.494024      3.370161
  C      -6.447297     -2.193229      3.298426
  O      -5.272237     -2.608905      3.446744
  Br     -6.672128     -0.380517      2.787022
  N      -6.221286     -4.896816      4.001413
  C      -2.525531     -5.099151      5.735064
  C      -1.672501     -5.659228      6.708103
  C      -2.181796     -5.858586      7.984459
  C      -3.514024     -5.533798      8.261241
  C      -4.303431     -4.952134      7.264941
  C      -5.721264     -4.636380      7.617106
  O      -6.328208     -5.274132      8.452239
  C      -6.365525     -3.371474      6.985729
  O      -5.750547     -2.464866      6.509721
  Br     -8.304163     -3.339910      7.188938
  N      -3.814154     -4.706449      6.030454
  H      -3.808466     -3.898651     -0.827483
  H      -2.869644     -1.685324     -1.487261
  H      -1.918010     -0.178316      0.273483
  H      -6.871646     -8.178392      4.627831
  H      -9.193409     -7.268846      4.500002
  H      -9.567671     -4.844954      3.933114
  H      -0.651984     -5.938743      6.448043
  H      -1.549153     -6.281772      8.765104
  H      -3.952490     -5.705075      9.242680
  N      -3.313054     -2.316518      5.053613
  N      -2.390047     -2.250378      5.767349
  H      -1.829908     -3.117725      6.043683
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112967411989
  N      -3.960795     -4.673089      1.871976
  C      -4.081085     -5.914744      1.150442
  C      -2.765143     -6.753568      1.205491
  N      -2.380018     -7.220971      2.506537
  C      -3.227138     -8.159709      3.193751
  C      -3.939447     -7.567494      4.430475
  N      -4.654916     -6.366724      4.109870
  Mo     -4.180113     -4.306719      3.852529
  N      -2.333358     -4.902978      4.402854
  C      -1.166457     -5.294343      3.648929
  C      -1.178157     -6.767585      3.158341
  H      -0.252933     -5.138156      4.247605
  H      -1.096547     -4.618006      2.786338
  H      -1.000634     -7.432300      4.016640
  H      -0.305169     -6.873109      2.488157
  H      -4.623273     -8.322990      4.849260
  H      -3.188032     -7.366489      5.212413
  H      -3.983297     -8.529697      2.486572
  H      -2.644523     -9.034821      3.536151
  H      -4.309247     -5.733384      0.088622
  H      -4.911464     -6.498635      1.564265
  H      -1.943706     -6.152516      0.788735
  H      -2.925989     -7.606917      0.519626
  C      -3.364172     -3.584961      1.285408
  C      -3.372217     -3.237573     -0.083283
  C      -2.857955     -2.002369     -0.446505
  C      -2.334334     -1.149834      0.534113
  C      -2.297028     -1.600223      1.856001
  C      -1.475379     -0.859830      2.865060
  O      -0.752365     -1.416169      3.662170
  C      -1.615738      0.686358      2.835231
  O      -2.571721      1.255789      2.403524
  Br     -0.104439      1.597693      3.666461
  N      -2.793932     -2.793692      2.220675
  C      -5.989120     -6.231923      4.202476
  C      -7.052151     -7.126841      4.419141
  C      -8.341817     -6.608909      4.334793
  C      -8.566248     -5.259608      4.032747
  C      -7.474927     -4.406043      3.862457
  C      -7.678641     -2.981075      3.506084
  O      -8.804563     -2.492062      3.379950
  C      -6.446121     -2.193276      3.303585
  O      -5.271165     -2.610663      3.449257
  Br     -6.669339     -0.379373      2.796788
  N      -6.221281     -4.898083      4.003569
  C      -2.523475     -5.097914      5.735629
  C      -1.671522     -5.657563      6.709815
  C      -2.182412     -5.856366      7.985859
  C      -3.514663     -5.530996      8.261191
  C      -4.302988     -4.949555      7.264070
  C      -5.721793     -4.633606      7.613382
  O      -6.332487     -5.276219      8.442014
  C      -6.361377     -3.364839      6.986177
  O      -5.743488     -2.459602      6.511276
  Br     -8.299889     -3.327310      7.189505
  N      -3.812514     -4.704957      6.029877
  H      -3.815755     -3.898626     -0.826056
  H      -2.872922     -1.688342     -1.490722
  H      -1.917331     -0.180296      0.266828
  H      -6.872550     -8.181479      4.619994
  H      -9.194546     -7.270825      4.492208
  H      -9.567423     -4.845269      3.932528
  H      -0.650903     -5.937953      6.451054
  H      -1.550649     -6.279616      8.767198
  H      -3.953940     -5.702001      9.242374
  N      -3.303897     -2.314369      5.046118
  N      -2.386950     -2.250332      5.768037
  H      -1.838151     -3.120828      6.056445
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.112999695040
  N      -3.962354     -4.672401      1.872869
  C      -4.083763     -5.914130      1.151542
  C      -2.767599     -6.752919      1.205214
  N      -2.381004     -7.219859      2.506013
  C      -3.226154     -8.160092      3.193545
  C      -3.938102     -7.568989      4.431244
  N      -4.654534     -6.368662      4.111561
  Mo     -4.179720     -4.309237      3.854680
  N      -2.331250     -4.904534      4.403798
  C      -1.164971     -5.294948      3.648796
  C      -1.177661     -6.767742      3.156199
  H      -0.251187     -5.140048      4.247409
  H      -1.095147     -4.617657      2.787014
  H      -0.999158     -7.433732      4.013312
  H      -0.306009     -6.872574      2.484226
  H      -4.621624     -8.324620      4.850282
  H      -3.185682     -7.367728      5.212071
  H      -3.983127     -8.530365      2.487302
  H      -2.641968     -9.034623      3.534563
  H      -4.312560     -5.732895      0.089842
  H      -4.913439     -6.498414      1.566146
  H      -1.946930     -6.151059      0.788020
  H      -2.928636     -7.606397      0.519602
  C      -3.365582     -3.584744      1.284904
  C      -3.377381     -3.237535     -0.083472
  C      -2.861613     -2.003669     -0.449374
  C      -2.334117     -1.150976      0.529105
  C      -2.294506     -1.601310      1.851337
  C      -1.471293     -0.861409      2.860229
  O      -0.744067     -1.419775      3.652185
  C      -1.615588      0.684381      2.837757
  O      -2.562295      1.255385      2.387642
  Br     -0.124676      1.593229      3.707082
  N      -2.790825     -2.794179      2.217919
  C      -5.988745     -6.234430      4.201808
  C      -7.052284     -7.130052      4.414037
  C      -8.341877     -6.611538      4.330417
  C      -8.566069     -5.261334      4.032061
  C      -7.474352     -4.407649      3.864332
  C      -7.677438     -2.981900      3.509928
  O      -8.803196     -2.492767      3.382819
  C      -6.444564     -2.194468      3.308642
  O      -5.269719     -2.613518      3.452336
  Br     -6.667231     -0.379584      2.806910
  N      -6.221237     -4.900110      4.005848
  C      -2.521271     -5.096517      5.736562
  C      -1.670568     -5.655196      6.712528
  C      -2.183415     -5.853185      7.988024
  C      -3.515896     -5.527183      8.261876
  C      -4.302861     -4.946177      7.263062
  C      -5.722391     -4.629416      7.610300
  O      -6.334986     -5.274411      8.435656
  C      -6.358130     -3.358919      6.984021
  O      -5.737872     -2.455949      6.507816
  Br     -8.296208     -3.317140      7.188417
  N      -3.810653     -4.703487      6.029432
  H      -3.825641     -3.897421     -0.824534
  H      -2.879010     -1.690419     -1.493796
  H      -1.917351     -0.181934      0.260089
  H      -6.872607     -8.185313      4.611573
  H      -9.194814     -7.273850      4.485073
  H      -9.567157     -4.846672      3.932284
  H      -0.649495     -5.935617      6.455563
  H      -1.552918     -6.276571      8.770332
  H      -3.956092     -5.697397      9.242754
  N      -3.293812     -2.313409      5.038035
  N      -2.386026     -2.248439      5.771416
  H      -1.847317     -3.120273      6.073898
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.113026233443
  N      -3.963605     -4.671268      1.873653
  C      -4.086588     -5.912962      1.152361
  C      -2.770030     -6.751794      1.204778
  N      -2.382967     -7.218013      2.505695
  C      -3.226203     -8.160553      3.192439
  C      -3.936722     -7.571211      4.432107
  N      -4.653886     -6.370975      4.113736
  Mo     -4.179229     -4.312465      3.856583
  N      -2.329498     -4.906825      4.404637
  C      -1.163687     -5.295925      3.648618
  C      -1.177585     -6.768349      3.154290
  H      -0.249429     -5.142297      4.246850
  H      -1.094194     -4.617575      2.787706
  H      -0.998811     -7.435476      4.010428
  H      -0.307299     -6.873240      2.480657
  H      -4.619620     -8.327060      4.851721
  H      -3.182720     -7.369740      5.211268
  H      -3.984353     -8.529602      2.486811
  H      -2.640940     -9.035244      3.531148
  H      -4.316223     -5.731860      0.090819
  H      -4.915552     -6.497145      1.568385
  H      -1.950180     -6.148973      0.787390
  H      -2.931291     -7.605340      0.519352
  C      -3.366408     -3.583961      1.284078
  C      -3.382353     -3.236452     -0.084079
  C      -2.865944     -2.003645     -0.452028
  C      -2.334208     -1.150890      0.524152
  C      -2.290824     -1.601837      1.846288
  C      -1.466354     -0.863042      2.855082
  O      -0.733295     -1.423718      3.640185
  C      -1.616313      0.682229      2.842305
  O      -2.554719      1.254607      2.376220
  Br     -0.145999      1.588482      3.747159
  N      -2.786611     -2.794233      2.214706
  C      -5.988114     -6.237158      4.202095
  C      -7.052157     -7.133493      4.410092
  C      -8.341665     -6.614655      4.326849
  C      -8.565961     -5.263663      4.031213
  C      -7.473763     -4.410041      3.865371
  C      -7.675959     -2.984231      3.510989
  O      -8.801508     -2.495005      3.381640
  C      -6.442634     -2.196588      3.312678
  O      -5.268009     -2.617181      3.455480
  Br     -6.665294     -0.380760      2.815806
  N      -6.221124     -4.902740      4.008169
  C      -2.519331     -5.095181      5.737413
  C      -1.669668     -5.652431      6.715415
  C      -2.184209     -5.848906      7.990420
  C      -3.517034     -5.522039      8.263082
  C      -4.302824     -4.942060      7.262096
  C      -5.722432     -4.623477      7.608503
  O      -6.335166     -5.267437      8.434521
  C      -6.355226     -3.352955      6.980148
  O      -5.732818     -2.452824      6.501371
  Br     -8.292557     -3.306530      7.187618
  N      -3.809089     -4.702018      6.028871
  H      -3.834622     -3.895219     -0.823816
  H      -2.886574     -1.690898     -1.496596
  H      -1.918299     -0.181932      0.253774
  H      -6.872481     -8.189472      4.603900
  H      -9.194684     -7.277429      4.479214
  H      -9.566996     -4.848978      3.931204
  H      -0.648047     -5.932583      6.460227
  H      -1.554913     -6.272015      8.773888
  H      -3.957849     -5.690453      9.243923
  N      -3.280072     -2.312802      5.028519
  N      -2.382584     -2.250639      5.774818
  H      -1.860421     -3.126330      6.095687
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.113040701997
  N      -3.964463     -4.670693      1.873188
  C      -4.088319     -5.912342      1.151863
  C      -2.771469     -6.750995      1.204001
  N      -2.385127     -7.216063      2.505511
  C      -3.227109     -8.160587      3.191063
  C      -3.935815     -7.572787      4.432596
  N      -4.653049     -6.372186      4.115435
  Mo     -4.178730     -4.313812      3.857042
  N      -2.328680     -4.908843      4.405216
  C      -1.163170     -5.296880      3.648405
  C      -1.178049     -6.768838      3.152825
  H      -0.248376     -5.144092      4.246036
  H      -1.094202     -4.617508      2.788261
  H      -0.999173     -7.436723      4.008313
  H      -0.308721     -6.874150      2.478104
  H      -4.618177     -8.328762      4.852785
  H      -3.180619     -7.371591      5.210631
  H      -3.986167     -8.527963      2.485619
  H      -2.641580     -9.035938      3.527670
  H      -4.318777     -5.731385      0.090475
  H      -4.916940     -6.496142      1.569061
  H      -1.952006     -6.147738      0.786602
  H      -2.932531     -7.604768      0.518825
  C      -3.367060     -3.583563      1.283171
  C      -3.385328     -3.235133     -0.084880
  C      -2.869229     -2.002320     -0.452500
  C      -2.335219     -1.150187      0.522976
  C      -2.289107     -1.602314      1.844512
  C      -1.464596     -0.865316      2.854088
  O      -0.729247     -1.427805      3.635898
  C      -1.616059      0.679771      2.846374
  O      -2.550851      1.253437      2.374392
  Br     -0.154673      1.583382      3.767190
  N      -2.784784     -2.794841      2.213049
  C      -5.987385     -6.238621      4.203265
  C      -7.051640     -7.135170      4.409977
  C      -8.341086     -6.616643      4.325683
  C      -8.565745     -5.265645      4.029721
  C      -7.473341     -4.412089      3.864381
  C      -7.675057     -2.986832      3.508506
  O      -8.800471     -2.498096      3.375546
  C      -6.441619     -2.198624      3.312720
  O      -5.267189     -2.619298      3.456721
  Br     -6.664720     -0.382433      2.817448
  N      -6.220876     -4.904615      4.008729
  C      -2.518438     -5.095353      5.737766
  C      -1.669064     -5.651713      6.716865
  C      -2.184083     -5.846912      7.991668
  C      -3.516875     -5.518833      8.264169
  C      -4.302178     -4.939136      7.262290
  C      -5.720722     -4.617422      7.610158
  O      -6.332988     -5.258254      8.438981
  C      -6.352955     -3.348423      6.978376
  O      -5.729798     -2.449673      6.497884
  Br     -8.290475     -3.302573      7.182365
  N      -3.808113     -4.701523      6.028800
  H      -3.838786     -3.893201     -0.824506
  H      -2.891901     -1.688901     -1.496849
  H      -1.919908     -0.180965      0.252678
  H      -6.872022     -8.191337      4.602813
  H      -9.193975     -7.279706      4.477491
  H      -9.566791     -4.851378      3.928589
  H      -0.647251     -5.931726      6.462315
  H      -1.555298     -6.269614      8.775768
  H      -3.957615     -5.685416      9.245280
  N      -3.273626     -2.313986      5.024201
  N      -2.382914     -2.250595      5.778275
  H      -1.865414     -3.126093      6.108207
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.113055097981
  N      -3.964222     -4.669854      1.872627
  C      -4.089125     -5.911345      1.150895
  C      -2.772294     -6.750293      1.203139
  N      -2.388102     -7.214488      2.505502
  C      -3.229366     -8.161372      3.188699
  C      -3.935394     -7.575755      4.432832
  N      -4.652144     -6.374180      4.117701
  Mo     -4.177646     -4.316169      3.857427
  N      -2.327857     -4.912319      4.405444
  C      -1.162463     -5.299601      3.648244
  C      -1.179016     -6.771074      3.151778
  H      -0.247196     -5.147704      4.245367
  H      -1.093832     -4.619254      2.788802
  H      -1.000985     -7.439543      4.006944
  H      -0.310439     -6.877870      2.476374
  H      -4.617214     -8.331934      4.853444
  H      -3.178777     -7.375551      5.209777
  H      -3.989704     -8.525478      2.483074
  H      -2.644373     -9.038364      3.522148
  H      -4.320260     -5.730320      0.089686
  H      -4.917727     -6.494413      1.569179
  H      -1.952716     -6.146907      0.786320
  H      -2.933138     -7.604018      0.517836
  C      -3.366979     -3.582820      1.281602
  C      -3.388681     -3.233280     -0.086395
  C      -2.873915     -1.999886     -0.453559
  C      -2.337324     -1.148401      0.521011
  C      -2.286703     -1.602213      1.841552
  C      -1.462391     -0.867215      2.852301
  O      -0.721761     -1.431401      3.627869
  C      -1.620638      0.677354      2.853893
  O      -2.553354      1.250242      2.376796
  Br     -0.172523      1.581042      3.794782
  N      -2.781447     -2.795101      2.210143
  C      -5.986580     -6.240660      4.205246
  C      -7.051128     -7.137390      4.410023
  C      -8.340398     -6.619181      4.323847
  C      -8.565198     -5.268163      4.027323
  C      -7.472551     -4.414740      3.862941
  C      -7.673385     -2.990014      3.505517
  O      -8.798490     -2.501572      3.368447
  C      -6.439612     -2.201127      3.313100
  O      -5.265500     -2.621858      3.458869
  Br     -6.662484     -0.384312      2.819462
  N      -6.220221     -4.907153      4.009572
  C      -2.517310     -5.095988      5.737936
  C      -1.668201     -5.651055      6.718492
  C      -2.183541     -5.843765      7.993297
  C      -3.516081     -5.513488      8.265466
  C      -4.300945     -4.934801      7.262513
  C      -5.717812     -4.608309      7.612037
  O      -6.328805     -5.241234      8.447848
  C      -6.349158     -3.341831      6.974103
  O      -5.724389     -2.445071      6.491887
  Br     -8.286687     -3.293467      7.175963
  N      -3.807025     -4.700793      6.028304
  H      -3.842919     -3.890872     -0.825938
  H      -2.899799     -1.685545     -1.497585
  H      -1.923294     -0.178520      0.251034
  H      -6.871909     -8.193806      4.601927
  H      -9.193270     -7.282523      4.474577
  H      -9.566216     -4.854337      3.924461
  H      -0.646396     -5.931565      6.464457
  H      -1.555327     -6.265488      8.778384
  H      -3.956667     -5.677078      9.247109
  N      -3.261349     -2.315556      5.016614
  N      -2.380195     -2.254183      5.781743
  H      -1.875178     -3.131547      6.127874
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.113061266416
  N      -3.963491     -4.669926      1.872102
  C      -4.088524     -5.911327      1.150075
  C      -2.772038     -6.750601      1.202818
  N      -2.389206     -7.214618      2.505589
  C      -3.230775     -8.161852      3.187902
  C      -3.935770     -7.576806      4.432783
  N      -4.651861     -6.374563      4.118546
  Mo     -4.176971     -4.316364      3.857039
  N      -2.327978     -4.913911      4.405247
  C      -1.162383     -5.301378      3.648340
  C      -1.179657     -6.772638      3.151774
  H      -0.247226     -5.149622      4.245630
  H      -1.093541     -4.620846      2.789019
  H      -1.002159     -7.441179      4.006999
  H      -0.311067     -6.880266      2.476503
  H      -4.617734     -8.332912      4.853263
  H      -3.178911     -7.377633      5.209819
  H      -3.991632     -8.524486      2.482126
  H      -2.646492     -9.039807      3.520143
  H      -4.319662     -5.730062      0.088926
  H      -4.917450     -6.494110      1.568216
  H      -1.951965     -6.147598      0.786459
  H      -2.932665     -7.604227      0.517312
  C      -3.366573     -3.582859      1.281058
  C      -3.388988     -3.232621     -0.086857
  C      -2.875248     -1.998434     -0.453178
  C      -2.338918     -1.147333      0.521809
  C      -2.287196     -1.601916      1.841879
  C      -1.463670     -0.867233      2.853513
  O      -0.722006     -1.431187      3.628133
  C      -1.624315      0.677225      2.856636
  O      -2.558448      1.248701      2.380838
  Br     -0.177584      1.582713      3.798439
  N      -2.781021     -2.795429      2.209651
  C      -5.986295     -6.240872      4.206295
  C      -7.050879     -7.137476      4.411210
  C      -8.340073     -6.619534      4.323374
  C      -8.564678     -5.268830      4.025398
  C      -7.472104     -4.415399      3.861287
  C      -7.672781     -2.990924      3.502790
  O      -8.797748     -2.502723      3.364126
  C      -6.438938     -2.201729      3.311530
  O      -5.264929     -2.621782      3.459115
  Br     -6.661406     -0.384933      2.816939
  N      -6.219695     -4.907567      4.009148
  C      -2.517288     -5.097272      5.737726
  C      -1.667942     -5.652306      6.718184
  C      -2.182657     -5.844061      7.993328
  C      -3.514642     -5.512250      8.265905
  C      -4.299690     -4.933444      7.263413
  C      -5.715387     -4.604157      7.614328
  O      -6.326309     -5.233047      8.453257
  C      -6.346752     -3.338733      6.974022
  O      -5.721523     -2.441677      6.492891
  Br     -8.284868     -3.291334      7.171017
  N      -3.806810     -4.701011      6.028329
  H      -3.842542     -3.890247     -0.826739
  H      -2.901904     -1.683294     -1.496929
  H      -1.925546     -0.176944      0.252547
  H      -6.871959     -8.193683      4.604471
  H      -9.193011     -7.282815      4.473933
  H      -9.565661     -4.855230      3.921285
  H      -0.646514     -5.933589      6.463527
  H      -1.554323     -6.265575      8.778410
  H      -3.954819     -5.674619      9.247957
  N      -3.258800     -2.316849      5.014961
  N      -2.379999     -2.255290      5.782673
  H      -1.876124     -3.132173      6.131824
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.113066841248
  N      -3.961808     -4.670294      1.871889
  C      -4.087344     -5.911577      1.149517
  C      -2.771709     -6.751796      1.202657
  N      -2.390273     -7.216188      2.505656
  C      -3.232681     -8.163098      3.187324
  C      -3.936565     -7.578294      4.432806
  N      -4.651622     -6.375158      4.119696
  Mo     -4.175623     -4.316878      3.856865
  N      -2.327839     -4.916681      4.404760
  C      -1.161893     -5.304865      3.648541
  C      -1.180297     -6.775914      3.151919
  H      -0.247184     -5.153292      4.246491
  H      -1.092339     -4.624315      2.789242
  H      -1.003630     -7.444578      4.007247
  H      -0.311576     -6.884696      2.476966
  H      -4.619139     -8.334070      4.852893
  H      -3.179534     -7.380792      5.210198
  H      -3.994363     -8.523982      2.481542
  H      -2.649527     -9.042340      3.518191
  H      -4.318323     -5.729808      0.088441
  H      -4.916865     -6.493989      1.567142
  H      -1.950744     -6.149573      0.786907
  H      -2.932403     -7.605070      0.516688
  C      -3.365620     -3.583100      1.280459
  C      -3.389568     -3.232073     -0.087223
  C      -2.877329     -1.996860     -0.453080
  C      -2.341519     -1.145881      0.522253
  C      -2.288260     -1.601218      1.841935
  C      -1.465852     -0.866031      2.854583
  O      -0.721332     -1.428926      3.626954
  C      -1.632850      0.678054      2.861144
  O      -2.568550      1.246589      2.385213
  Br     -0.191470      1.587494      3.808280
  N      -2.779925     -2.795751      2.208740
  C      -5.985976     -6.241032      4.207196
  C      -7.050790     -7.137454      4.411351
  C      -8.339821     -6.619475      4.321404
  C      -8.563652     -5.268985      4.022265
  C      -7.471040     -4.415618      3.859216
  C      -7.671333     -2.991150      3.499904
  O      -8.796042     -2.503061      3.359587
  C      -6.437246     -2.201803      3.310436
  O      -5.263337     -2.621127      3.460321
  Br     -6.658659     -0.384880      2.815230
  N      -6.218646     -4.907662      4.008757
  C      -2.516924     -5.099255      5.737361
  C      -1.667367     -5.654325      6.717633
  C      -2.181099     -5.844426      7.993460
  C      -3.512158     -5.510095      8.266551
  C      -4.297435     -4.931343      7.264616
  C      -5.711794     -4.598345      7.616570
  O      -6.322883     -5.221289      8.459817
  C      -6.342460     -3.334231      6.972631
  O      -5.716193     -2.437089      6.492962
  Br     -8.281170     -3.286591      7.164579
  N      -3.806237     -4.701319      6.028189
  H      -3.842945     -3.889703     -0.827177
  H      -2.905241     -1.680917     -1.496529
  H      -1.929444     -0.174756      0.253594
  H      -6.872486     -8.193452      4.606244
  H      -9.193087     -7.282537      4.470982
  H      -9.564464     -4.855306      3.916581
  H      -0.646593     -5.937089      6.462018
  H      -1.552605     -6.265814      8.778454
  H      -3.951840     -5.670624      9.249186
  N      -3.253301     -2.318750      5.011178
  N      -2.378576     -2.257606      5.783554
  H      -1.879330     -3.134419      6.139126
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670643-v1b3/orca E -13946.113069141551
  N      -3.961007     -4.670731      1.872153
  C      -4.086999     -5.911989      1.149817
  C      -2.771877     -6.752812      1.202833
  N      -2.390391     -7.217599      2.505685
  C      -3.233298     -8.163747      3.187755
  C      -3.936939     -7.578538      4.433159
  N      -4.651549     -6.375136      4.120330
  Mo     -4.174855     -4.316830      3.856961
  N      -2.327627     -4.917988      4.404566
  C      -1.161504     -5.306654      3.648740
  C      -1.180337     -6.777641      3.151930
  H      -0.247143     -5.155220      4.247225
  H      -1.091417     -4.626170      2.789423
  H      -1.003698     -7.446525      4.007109
  H      -0.311666     -6.886541      2.476925
  H      -4.620017     -8.334003      4.853011
  H      -3.179920     -7.381782      5.210772
  H      -3.995375     -8.524373      2.482224
  H      -2.650567     -9.043318      3.518452
  H      -4.317891     -5.729975      0.088762
  H      -4.916802     -6.494244      1.567137
  H      -1.950540     -6.151033      0.787124
  H      -2.932884     -7.605911      0.516712
  C      -3.365231     -3.583434      1.280494
  C      -3.390126     -3.232000     -0.086957
  C      -2.878463     -1.996459     -0.452881
  C      -2.342903     -1.145423      0.522558
  C      -2.289131     -1.600980      1.842212
  C      -1.467397     -0.864963      2.855139
  O      -0.721431     -1.426910      3.626691
  C      -1.637562      0.678920      2.862788
  O      -2.573257      1.246225      2.385486
  Br     -0.199434      1.590105      3.813567
  N      -2.779433     -2.796097      2.208594
  C      -5.985830     -6.240679      4.207163
  C      -7.050903     -7.136943      4.410654
  C      -8.339823     -6.618752      4.319692
  C      -8.563021     -5.268301      4.020129
  C      -7.470253     -4.415067      3.857848
  C      -7.670321     -2.990557      3.498082
  O      -8.794910     -2.502601      3.356667
  C      -6.436100     -2.201285      3.309700
  O      -5.262219     -2.620308      3.460942
  Br     -6.656918     -0.384382      2.814179
  N      -6.217976     -4.907104      4.008405
  C      -2.516640     -5.100266      5.737239
  C      -1.666935     -5.655485      6.717214
  C      -2.179965     -5.844877      7.993484
  C      -3.510538     -5.509375      8.267052
  C      -4.296005     -4.930589      7.265420
  C      -5.710018     -4.596478      7.617592
  O      -6.321337     -5.217904      8.461794
  C      -6.340342     -3.332703      6.972621
  O      -5.713841     -2.435224      6.493914
  Br     -8.279349     -3.285773      7.162319
  N      -3.805789     -4.701601      6.028323
  H      -3.844108     -3.889433     -0.826730
  H      -2.906921     -1.680206     -1.496209
  H      -1.931592     -0.173966      0.253945
  H      -6.872939     -8.192848      4.606316
  H      -9.193375     -7.281593      4.468600
  H      -9.563660     -4.854374      3.913602
  H      -0.646512     -5.938976      6.461027
  H      -1.551254     -6.266441      8.778198
  H      -3.949912     -5.669150      9.249976
  N      -3.251038     -2.319770      5.009235
  N      -2.378018     -2.258494      5.783657
  H      -1.880689     -3.135194      6.141536
