69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13898.319804229850
  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
  H      -3.088222     -1.661137      4.391621
  H      -2.316243     -2.738868      5.335877
  H      -3.787606     -2.189570      5.763006
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.528707489364
  N      -4.173292     -4.769209      1.989496
  C      -4.295507     -5.992913      1.251954
  C      -2.890424     -6.677401      1.253875
  N      -2.438838     -7.062267      2.548082
  C      -3.192173     -8.047175      3.259802
  C      -3.883923     -7.440952      4.502522
  N      -4.536615     -6.201843      4.151073
  Mo     -4.132672     -4.084319      3.894592
  N      -2.408890     -4.745703      4.318811
  C      -1.218068     -5.089146      3.585821
  C      -1.219735     -6.578950      3.115215
  H      -0.327799     -4.921614      4.195412
  H      -1.164355     -4.423445      2.720678
  H      -0.974396     -7.210738      3.970788
  H      -0.409989     -6.660553      2.380817
  H      -4.611420     -8.148025      4.901000
  H      -3.134781     -7.262839      5.283087
  H      -3.942767     -8.473759      2.593912
  H      -2.540862     -8.855478      3.610763
  H      -4.583360     -5.803440      0.216383
  H      -5.055097     -6.635458      1.702839
  H      -2.169886     -5.991322      0.803848
  H      -2.981388     -7.563032      0.611629
  C      -3.604332     -3.700667      1.386517
  C      -3.611540     -3.340703      0.031209
  C      -2.997951     -2.150591     -0.317521
  C      -2.356414     -1.380306      0.655376
  C      -2.365361     -1.808897      1.973903
  C      -1.564403     -1.197567      3.048109
  O      -1.189264     -1.872523      4.011108
  C      -1.251572      0.243460      2.955012
  O      -1.376595      1.025486      2.060677
  Br     -0.565399      0.865274      4.699810
  N      -3.010785     -2.942507      2.323136
  C      -5.862570     -6.059571      4.205708
  C      -6.903259     -6.974955      4.434871
  C      -8.204642     -6.527398      4.315958
  C      -8.468422     -5.209557      3.957026
  C      -7.400968     -4.344420      3.765907
  C      -7.605986     -2.941346      3.355671
  O      -8.715530     -2.440939      3.176432
  C      -6.378244     -2.196793      3.189560
  O      -5.206351     -2.622264      3.396502
  Br     -6.565961     -0.361894      2.674175
  N      -6.137363     -4.779896      3.930256
  C      -2.497099     -5.028262      5.644238
  C      -1.582247     -5.552772      6.589761
  C      -2.073089     -5.810701      7.847673
  C      -3.415214     -5.565840      8.107951
  C      -4.249496     -5.005896      7.140044
  C      -5.672516     -4.810999      7.527298
  O      -6.202897     -5.450088      8.431051
  C      -6.403274     -3.772084      6.788500
  O      -5.965029     -2.954989      6.011539
  Br     -8.294451     -3.758134      7.250619
  N      -3.798430     -4.713439      5.924017
  H      -4.107366     -3.948776     -0.706678
  H      -2.998150     -1.822696     -1.345036
  H      -1.832569     -0.479240      0.386531
  H      -6.698608     -8.002664      4.681700
  H      -9.023655     -7.209154      4.482406
  H      -9.470276     -4.837627      3.819624
  H      -0.556211     -5.739384      6.322993
  H      -1.433437     -6.217952      8.614353
  H      -3.850526     -5.798425      9.066129
  N      -3.232389     -2.554350      4.960599
  H      -3.082377     -1.731818      4.390621
  H      -2.324079     -2.870145      5.306675
  H      -3.771937     -2.245216      5.767712
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.557072278798
  N      -4.166942     -4.760688      1.987271
  C      -4.278620     -5.984057      1.245906
  C      -2.869796     -6.672756      1.248175
  N      -2.419164     -7.063062      2.545848
  C      -3.175279     -8.057935      3.249776
  C      -3.888998     -7.462219      4.486492
  N      -4.553430     -6.229106      4.140957
  Mo     -4.145708     -4.092074      3.915151
  N      -2.403597     -4.760663      4.358696
  C      -1.207092     -5.089006      3.620154
  C      -1.200517     -6.573985      3.127235
  H      -0.315703     -4.926882      4.237459
  H      -1.149102     -4.410188      2.763096
  H      -0.955454     -7.216055      3.980087
  H      -0.381256     -6.644927      2.395439
  H      -4.616331     -8.181764      4.875590
  H      -3.147701     -7.282231      5.278269
  H      -3.919557     -8.488330      2.573085
  H      -2.518525     -8.867818      3.602142
  H      -4.561869     -5.790038      0.205683
  H      -5.039866     -6.631355      1.690977
  H      -2.147003     -5.981202      0.802107
  H      -2.956579     -7.557937      0.596429
  C      -3.596145     -3.686224      1.395082
  C      -3.604874     -3.311053      0.038353
  C      -3.002101     -2.121806     -0.321954
  C      -2.346483     -1.353363      0.636266
  C      -2.322411     -1.776767      1.959821
  C      -1.430883     -1.107321      2.937769
  O      -0.925788     -1.728767      3.882559
  C      -1.154762      0.342822      2.731299
  O      -1.400257      1.056053      1.799849
  Br     -0.293213      1.105714      4.346032
  N      -2.990573     -2.920350      2.333509
  C      -5.880101     -6.087193      4.182053
  C      -6.924220     -7.012822      4.387893
  C      -8.228320     -6.565365      4.254050
  C      -8.496742     -5.238227      3.904978
  C      -7.430146     -4.362792      3.738998
  C      -7.636478     -2.949539      3.345562
  O      -8.752305     -2.459639      3.159071
  C      -6.406967     -2.181367      3.203347
  O      -5.233820     -2.602997      3.417370
  Br     -6.598367     -0.346733      2.707624
  N      -6.165316     -4.800742      3.915756
  C      -2.515479     -5.063411      5.680539
  C      -1.610763     -5.605054      6.620862
  C      -2.112897     -5.882152      7.877705
  C      -3.456020     -5.629168      8.141687
  C      -4.289110     -5.042288      7.184601
  C      -5.708971     -4.840443      7.614228
  O      -6.211868     -5.515557      8.509915
  C      -6.457357     -3.739602      6.956659
  O      -6.018478     -2.880145      6.225455
  Br     -8.336607     -3.706665      7.481258
  N      -3.826011     -4.738849      5.959053
  H      -4.108330     -3.921361     -0.701435
  H      -3.016135     -1.795747     -1.356667
  H      -1.816510     -0.453813      0.352031
  H      -6.717654     -8.048708      4.627354
  H      -9.050978     -7.257169      4.402614
  H      -9.503973     -4.867798      3.758363
  H      -0.577506     -5.789259      6.354410
  H      -1.474364     -6.306342      8.645188
  H      -3.894952     -5.870834      9.102639
  N      -3.276425     -2.563376      5.043302
  H      -3.123561     -1.728106      4.494624
  H      -2.375045     -2.879573      5.399447
  H      -3.847120     -2.280628      5.846976
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.575377092213
  N      -4.165051     -4.762252      1.964694
  C      -4.274394     -5.995100      1.237859
  C      -2.867917     -6.701018      1.229583
  N      -2.401414     -7.083885      2.528943
  C      -3.155370     -8.076260      3.250177
  C      -3.879112     -7.474587      4.480202
  N      -4.564113     -6.255478      4.137734
  Mo     -4.141997     -4.096597      3.917948
  N      -2.365959     -4.779392      4.369882
  C      -1.178313     -5.102249      3.607682
  C      -1.173831     -6.585218      3.102324
  H      -0.274594     -4.944555      4.217180
  H      -1.125936     -4.415825      2.754050
  H      -0.918345     -7.232349      3.953758
  H      -0.354175     -6.654637      2.363600
  H      -4.599237     -8.203524      4.880528
  H      -3.135660     -7.282385      5.271430
  H      -3.901240     -8.519681      2.576603
  H      -2.490242     -8.884501      3.606565
  H      -4.564042     -5.808886      0.193113
  H      -5.034806     -6.638432      1.693846
  H      -2.143417     -6.014971      0.768871
  H      -2.966170     -7.591772      0.578333
  C      -3.592839     -3.685754      1.372757
  C      -3.601544     -3.309894      0.011799
  C      -2.994476     -2.121194     -0.351040
  C      -2.342019     -1.344391      0.610506
  C      -2.322313     -1.762495      1.942525
  C      -1.444018     -1.084305      2.937127
  O      -0.965185     -1.713719      3.894465
  C      -1.174076      0.392684      2.756912
  O      -1.416520      1.105089      1.820119
  Br     -0.350618      1.166236      4.392645
  N      -2.984077     -2.913241      2.310462
  C      -5.889018     -6.109422      4.185806
  C      -6.938144     -7.039096      4.393185
  C      -8.243666     -6.584483      4.259869
  C      -8.516788     -5.249089      3.913563
  C      -7.450454     -4.369196      3.748760
  C      -7.660394     -2.947019      3.366160
  O      -8.785746     -2.471108      3.184845
  C      -6.432014     -2.151845      3.221110
  O      -5.253600     -2.566791      3.425006
  Br     -6.637428     -0.326771      2.729203
  N      -6.184784     -4.816105      3.921102
  C      -2.497158     -5.095936      5.690872
  C      -1.610861     -5.654367      6.630986
  C      -2.130405     -5.928583      7.893291
  C      -3.472081     -5.646195      8.163339
  C      -4.292034     -5.036556      7.205282
  C      -5.717039     -4.794553      7.619907
  O      -6.244328     -5.467348      8.504305
  C      -6.426304     -3.651549      6.945787
  O      -5.921839     -2.814629      6.228094
  Br     -8.327873     -3.550944      7.392206
  N      -3.809787     -4.743536      5.976577
  H      -4.109021     -3.925665     -0.730950
  H      -3.007024     -1.796870     -1.393422
  H      -1.811451     -0.440510      0.324048
  H      -6.731019     -8.082072      4.632247
  H      -9.071350     -7.280873      4.409708
  H      -9.530400     -4.876910      3.770984
  H      -0.571968     -5.850133      6.367196
  H      -1.497152     -6.367367      8.666523
  H      -3.918787     -5.879842      9.129501
  N      -3.269606     -2.537024      5.084354
  H      -3.116593     -1.694375      4.533560
  H      -2.367055     -2.851939      5.439920
  H      -3.858285     -2.265566      5.886012
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.585689023201
  N      -4.159375     -4.757189      1.936856
  C      -4.261682     -5.999883      1.231012
  C      -2.861395     -6.718222      1.221032
  N      -2.383126     -7.091097      2.519735
  C      -3.133483     -8.076602      3.257572
  C      -3.868728     -7.470625      4.477438
  N      -4.574480     -6.269634      4.133110
  Mo     -4.138530     -4.094084      3.913755
  N      -2.334563     -4.784765      4.379686
  C      -1.161588     -5.104165      3.599187
  C      -1.154271     -6.582608      3.083891
  H      -0.249107     -4.948719      4.198182
  H      -1.118099     -4.411030      2.750721
  H      -0.889180     -7.233851      3.929984
  H      -0.337110     -6.648764      2.342261
  H      -4.575824     -8.208348      4.888750
  H      -3.127717     -7.263684      5.266959
  H      -3.873723     -8.534261      2.586093
  H      -2.464001     -8.877704      3.621328
  H      -4.554311     -5.828325      0.183429
  H      -5.020000     -6.638156      1.696995
  H      -2.135208     -6.042132      0.747087
  H      -2.970441     -7.611768      0.575800
  C      -3.588632     -3.682147      1.342475
  C      -3.599716     -3.309507     -0.020395
  C      -2.995604     -2.117449     -0.379932
  C      -2.349600     -1.336407      0.588745
  C      -2.331171     -1.761528      1.919760
  C      -1.459365     -1.112977      2.935685
  O      -0.975465     -1.776613      3.862735
  C      -1.179883      0.377577      2.804366
  O      -1.427085      1.108004      1.885215
  Br     -0.337486      1.094548      4.451713
  N      -2.981078     -2.908288      2.278323
  C      -5.896746     -6.124560      4.187181
  C      -6.947720     -7.055151      4.397513
  C      -8.250930     -6.596841      4.261822
  C      -8.526381     -5.260728      3.916488
  C      -7.461454     -4.378818      3.753335
  C      -7.678420     -2.954514      3.379336
  O      -8.810590     -2.495408      3.200350
  C      -6.460391     -2.132358      3.230241
  O      -5.274923     -2.527685      3.422669
  Br     -6.699789     -0.320909      2.734841
  N      -6.198294     -4.830121      3.921897
  C      -2.484038     -5.113319      5.695205
  C      -1.614986     -5.686726      6.637004
  C      -2.147025     -5.954553      7.897504
  C      -3.482975     -5.648334      8.168701
  C      -4.288478     -5.019570      7.210159
  C      -5.717516     -4.761468      7.610297
  O      -6.260065     -5.449596      8.468664
  C      -6.408370     -3.580120      6.963465
  O      -5.869641     -2.723516      6.298776
  Br     -8.313084     -3.470317      7.378882
  N      -3.791741     -4.737124      5.986449
  H      -4.106543     -3.928199     -0.761601
  H      -3.006514     -1.791840     -1.421886
  H      -1.817851     -0.430918      0.308021
  H      -6.740653     -8.097526      4.638742
  H      -9.078997     -7.292729      4.412399
  H      -9.540654     -4.889948      3.776279
  H      -0.576695     -5.893429      6.379006
  H      -1.523096     -6.404343      8.671973
  H      -3.935343     -5.875924      9.133566
  N      -3.281457     -2.496000      5.110851
  H      -3.134138     -1.652695      4.556945
  H      -2.375883     -2.801740      5.469114
  H      -3.892065     -2.241381      5.898379
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.590837517137
  N      -4.150982     -4.746504      1.918448
  C      -4.252084     -5.997000      1.231024
  C      -2.861299     -6.730399      1.220472
  N      -2.373917     -7.101084      2.515882
  C      -3.126225     -8.076334      3.265269
  C      -3.865822     -7.465789      4.477863
  N      -4.582438     -6.275161      4.133202
  Mo     -4.125060     -4.090712      3.915970
  N      -2.302870     -4.792169      4.394853
  C      -1.147128     -5.117170      3.598160
  C      -1.143655     -6.590559      3.072448
  H      -0.224749     -4.967710      4.184250
  H      -1.110624     -4.417815      2.754925
  H      -0.870793     -7.249392      3.910493
  H      -0.329948     -6.653497      2.327654
  H      -4.562413     -8.209197      4.898490
  H      -3.125648     -7.252216      5.265635
  H      -3.862350     -8.541037      2.593663
  H      -2.459166     -8.875586      3.635527
  H      -4.546744     -5.838957      0.181255
  H      -5.011274     -6.628668      1.704489
  H      -2.129647     -6.067747      0.735742
  H      -2.985976     -7.624234      0.579677
  C      -3.576279     -3.676606      1.321075
  C      -3.588057     -3.306364     -0.042607
  C      -2.984231     -2.113403     -0.400185
  C      -2.345137     -1.328103      0.570895
  C      -2.327854     -1.756336      1.900278
  C      -1.455998     -1.115924      2.919372
  O      -0.959594     -1.782822      3.832294
  C      -1.197596      0.383900      2.804103
  O      -1.474935      1.107832      1.890610
  Br     -0.351181      1.094994      4.446088
  N      -2.969094     -2.902734      2.255575
  C      -5.903394     -6.126412      4.198292
  C      -6.958559     -7.051320      4.413169
  C      -8.257993     -6.583952      4.281056
  C      -8.528446     -5.247090      3.940904
  C      -7.459742     -4.369293      3.776861
  C      -7.679918     -2.944257      3.413105
  O      -8.816052     -2.492676      3.239610
  C      -6.470156     -2.107874      3.257342
  O      -5.278312     -2.485700      3.433198
  Br     -6.741221     -0.305218      2.759895
  N      -6.200207     -4.829783      3.935771
  C      -2.469548     -5.133154      5.702202
  C      -1.617345     -5.723230      6.648320
  C      -2.156937     -5.976124      7.907887
  C      -3.485557     -5.644694      8.180198
  C      -4.277159     -5.006457      7.216149
  C      -5.714403     -4.754267      7.592466
  O      -6.265129     -5.454869      8.431954
  C      -6.421204     -3.585663      6.929026
  O      -5.886950     -2.729453      6.263153
  Br     -8.340914     -3.557210      7.254296
  N      -3.766344     -4.732071      5.999221
  H      -4.095501     -3.926039     -0.781472
  H      -2.993452     -1.787267     -1.441268
  H      -1.813418     -0.421394      0.293289
  H      -6.755313     -8.093670      4.654924
  H      -9.089362     -7.274696      4.433796
  H      -9.541335     -4.872115      3.806716
  H      -0.581469     -5.945894      6.395830
  H      -1.541906     -6.434873      8.683520
  H      -3.943013     -5.865677      9.143522
  N      -3.286918     -2.463022      5.137373
  H      -3.145245     -1.620994      4.581034
  H      -2.379674     -2.760700      5.498042
  H      -3.921607     -2.227192      5.909850
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.593125216714
  N      -4.138630     -4.747207      1.891191
  C      -4.233548     -6.004616      1.217853
  C      -2.850021     -6.746299      1.215219
  N      -2.361982     -7.116249      2.509343
  C      -3.119032     -8.082199      3.263957
  C      -3.865118     -7.467559      4.468172
  N      -4.586690     -6.283240      4.117433
  Mo     -4.117166     -4.096992      3.900782
  N      -2.287431     -4.799495      4.397324
  C      -1.141806     -5.131900      3.594215
  C      -1.135663     -6.602166      3.064615
  H      -0.213900     -4.983704      4.171764
  H      -1.109533     -4.430073      2.753065
  H      -0.857794     -7.265497      3.897205
  H      -0.321834     -6.659830      2.320763
  H      -4.554330     -8.215027      4.893320
  H      -3.129228     -7.249519      5.258017
  H      -3.848094     -8.552398      2.588889
  H      -2.457164     -8.880084      3.644027
  H      -4.524862     -5.859573      0.165274
  H      -4.995375     -6.631973      1.692702
  H      -2.111629     -6.095020      0.725945
  H      -2.984013     -7.640325      0.577954
  C      -3.557891     -3.682129      1.292614
  C      -3.558729     -3.317557     -0.071748
  C      -2.952699     -2.123162     -0.422131
  C      -2.334245     -1.329193      0.556390
  C      -2.336110     -1.755521      1.885737
  C      -1.493349     -1.116739      2.929520
  O      -1.008028     -1.784913      3.842857
  C      -1.267111      0.391298      2.844803
  O      -1.549548      1.117962      1.936626
  Br     -0.457019      1.085123      4.505754
  N      -2.963812     -2.906553      2.230977
  C      -5.908970     -6.136007      4.186889
  C      -6.964502     -7.057263      4.401839
  C      -8.261629     -6.587291      4.263097
  C      -8.526865     -5.252624      3.922514
  C      -7.455232     -4.376143      3.763929
  C      -7.680325     -2.953358      3.405016
  O      -8.818948     -2.507511      3.229470
  C      -6.479102     -2.108742      3.249768
  O      -5.281796     -2.465786      3.417261
  Br     -6.780533     -0.310547      2.748083
  N      -6.198637     -4.839287      3.922455
  C      -2.470663     -5.152848      5.695464
  C      -1.630383     -5.762721      6.641707
  C      -2.170749     -6.007222      7.899031
  C      -3.489973     -5.650274      8.176673
  C      -4.270074     -4.994993      7.214482
  C      -5.699423     -4.721790      7.601957
  O      -6.255917     -5.433484      8.427240
  C      -6.380427     -3.495525      7.023617
  O      -5.824318     -2.593137      6.443498
  Br     -8.272413     -3.404892      7.454772
  N      -3.754554     -4.730338      5.998103
  H      -4.056728     -3.940435     -0.812570
  H      -2.948911     -1.798331     -1.462556
  H      -1.805910     -0.419820      0.285382
  H      -6.762529     -8.097817      4.647516
  H      -9.094862     -7.274740      4.413541
  H      -9.537724     -4.876123      3.785921
  H      -0.598366     -6.000041      6.390588
  H      -1.561975     -6.476750      8.671826
  H      -3.946144     -5.860985      9.141695
  N      -3.309475     -2.441073      5.133118
  H      -3.173473     -1.602176      4.570241
  H      -2.401334     -2.725756      5.502633
  H      -3.968222     -2.220645      5.887496
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.595406302004
  N      -4.133253     -4.740875      1.884129
  C      -4.227395     -6.002325      1.217711
  C      -2.849697     -6.752090      1.217075
  N      -2.360724     -7.129545      2.508585
  C      -3.126026     -8.086509      3.265159
  C      -3.868847     -7.466499      4.467265
  N      -4.585941     -6.280070      4.114388
  Mo     -4.103780     -4.098841      3.899336
  N      -2.271994     -4.798841      4.404805
  C      -1.136257     -5.147604      3.594700
  C      -1.135525     -6.617030      3.064540
  H      -0.201283     -5.002064      4.162085
  H      -1.106553     -4.447081      2.751837
  H      -0.854383     -7.284820      3.892557
  H      -0.322055     -6.671562      2.320036
  H      -4.556411     -8.213288      4.896312
  H      -3.132332     -7.251440      5.257326
  H      -3.854548     -8.554534      2.587963
  H      -2.472517     -8.889152      3.650098
  H      -4.518459     -5.864426      0.163908
  H      -4.992256     -6.625760      1.693077
  H      -2.104682     -6.109992      0.725720
  H      -2.994177     -7.644352      0.579357
  C      -3.543628     -3.681969      1.283120
  C      -3.536596     -3.322725     -0.082171
  C      -2.931453     -2.127654     -0.430823
  C      -2.327630     -1.325038      0.549280
  C      -2.338582     -1.745786      1.880380
  C      -1.501260     -1.100571      2.926837
  O      -0.981070     -1.768289      3.819698
  C      -1.306385      0.412940      2.853060
  O      -1.626388      1.141779      1.958840
  Br     -0.461954      1.101210      4.495533
  N      -2.957282     -2.903931      2.224175
  C      -5.910073     -6.129825      4.196954
  C      -6.966482     -7.045475      4.416852
  C      -8.262843     -6.569393      4.286081
  C      -8.521590     -5.233708      3.951416
  C      -7.445434     -4.361648      3.788159
  C      -7.672767     -2.939811      3.434659
  O      -8.812880     -2.491331      3.267590
  C      -6.473879     -2.099315      3.270165
  O      -5.273208     -2.447217      3.422921
  Br     -6.788913     -0.298861      2.768121
  N      -6.189621     -4.830665      3.934734
  C      -2.466196     -5.165206      5.696250
  C      -1.634134     -5.792203      6.641316
  C      -2.168660     -6.017177      7.903390
  C      -3.481780     -5.640737      8.186943
  C      -4.257147     -4.985714      7.220638
  C      -5.689466     -4.720610      7.595444
  O      -6.251785     -5.439595      8.411645
  C      -6.386332     -3.516738      6.992437
  O      -5.847219     -2.622424      6.383619
  Br     -8.298200     -3.504975      7.323905
  N      -3.737490     -4.724265      6.005402
  H      -4.028124     -3.949594     -0.823690
  H      -2.919101     -1.806327     -1.472297
  H      -1.802148     -0.414724      0.277880
  H      -6.766286     -8.086241      4.662608
  H      -9.098905     -7.252509      4.439924
  H      -9.530949     -4.851146      3.821838
  H      -0.607623     -6.049104      6.386743
  H      -1.562276     -6.492386      8.674548
  H      -3.936031     -5.842811      9.154395
  N      -3.328567     -2.423254      5.133442
  H      -3.202292     -1.586352      4.565771
  H      -2.418783     -2.691489      5.510579
  H      -4.005969     -2.217243      5.875845
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.596882824497
  N      -4.126577     -4.736659      1.878416
  C      -4.222208     -6.000297      1.214438
  C      -2.849266     -6.758273      1.215665
  N      -2.362570     -7.147097      2.505852
  C      -3.139752     -8.095467      3.261334
  C      -3.876679     -7.468293      4.462803
  N      -4.583204     -6.275344      4.108768
  Mo     -4.087352     -4.103668      3.896357
  N      -2.258536     -4.797196      4.409657
  C      -1.131192     -5.166629      3.594217
  C      -1.138448     -6.637287      3.067509
  H      -0.190146     -5.022838      4.153259
  H      -1.101626     -4.471089      2.746481
  H      -0.857799     -7.307890      3.893921
  H      -0.323020     -6.690816      2.324019
  H      -4.568071     -8.210708      4.894276
  H      -3.137827     -7.259956      5.253140
  H      -3.870739     -8.557177      2.581880
  H      -2.496312     -8.905937      3.649198
  H      -4.512275     -5.864942      0.159518
  H      -4.991769     -6.619519      1.688236
  H      -2.096996     -6.123038      0.725757
  H      -3.001869     -7.647991      0.574920
  C      -3.523970     -3.684496      1.277407
  C      -3.502637     -3.331157     -0.089555
  C      -2.896646     -2.136218     -0.436696
  C      -2.311004     -1.324081      0.546228
  C      -2.334217     -1.737392      1.879191
  C      -1.504332     -1.074075      2.922542
  O      -0.974225     -1.727232      3.820832
  C      -1.346790      0.444097      2.839315
  O      -1.707961      1.158749      1.948183
  Br     -0.512358      1.167984      4.471039
  N      -2.946539     -2.903177      2.222728
  C      -5.908539     -6.118277      4.206347
  C      -6.966436     -7.028198      4.431427
  C      -8.262967     -6.544736      4.312817
  C      -8.515057     -5.206341      3.985012
  C      -7.434384     -4.339196      3.814452
  C      -7.660535     -2.916997      3.464979
  O      -8.801190     -2.461934      3.310304
  C      -6.458703     -2.086511      3.287758
  O      -5.256679     -2.433465      3.425460
  Br     -6.772585     -0.280061      2.788106
  N      -6.178512     -4.815165      3.947569
  C      -2.460871     -5.173936      5.698310
  C      -1.633514     -5.813001      6.641446
  C      -2.161275     -6.017200      7.910184
  C      -3.471924     -5.628247      8.196838
  C      -4.247864     -4.982148      7.224821
  C      -5.688918     -4.743425      7.582795
  O      -6.242991     -5.466710      8.402948
  C      -6.417516     -3.579439      6.940315
  O      -5.901284     -2.671215      6.330429
  Br     -8.328424     -3.604620      7.276108
  N      -3.723923     -4.719855      6.010568
  H      -3.985220     -3.962738     -0.833897
  H      -2.872336     -1.819475     -1.480248
  H      -1.790051     -0.409840      0.274948
  H      -6.768404     -8.070558      4.675427
  H      -9.102213     -7.224051      4.471051
  H      -9.523218     -4.815791      3.864495
  H      -0.612860     -6.090130      6.381105
  H      -1.555440     -6.494166      8.681760
  H      -3.924958     -5.824384      9.166731
  N      -3.345699     -2.414820      5.125879
  H      -3.231103     -1.579857      4.553891
  H      -2.434750     -2.665959      5.512147
  H      -4.039218     -2.221253      5.859007
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.598093240837
  N      -4.121807     -4.739214      1.869586
  C      -4.213432     -6.003210      1.203180
  C      -2.841964     -6.762459      1.208567
  N      -2.360678     -7.162665      2.498388
  C      -3.147562     -8.106521      3.249129
  C      -3.881576     -7.475868      4.450356
  N      -4.578976     -6.277011      4.094369
  Mo     -4.080035     -4.118359      3.887037
  N      -2.257509     -4.794728      4.407822
  C      -1.134206     -5.179183      3.590730
  C      -1.141860     -6.651384      3.069820
  H      -0.190619     -5.032028      4.144896
  H      -1.105845     -4.490056      2.737293
  H      -0.862563     -7.322318      3.896266
  H      -0.322517     -6.700910      2.329926
  H      -4.576897     -8.214671      4.881255
  H      -3.141956     -7.272799      5.242001
  H      -3.879157     -8.562331      2.566505
  H      -2.511885     -8.922687      3.638648
  H      -4.500249     -5.867417      0.147401
  H      -4.986698     -6.621817      1.671814
  H      -2.084488     -6.128984      0.724614
  H      -2.995299     -7.649101      0.563344
  C      -3.508527     -3.690310      1.272803
  C      -3.465944     -3.341986     -0.094823
  C      -2.861121     -2.144282     -0.434389
  C      -2.301200     -1.324098      0.557289
  C      -2.343074     -1.734379      1.890149
  C      -1.530979     -1.059692      2.940487
  O      -0.995723     -1.705743      3.841054
  C      -1.405187      0.461047      2.857557
  O      -1.784864      1.167753      1.967274
  Br     -0.544395      1.202006      4.467228
  N      -2.946737     -2.907665      2.226556
  C      -5.905921     -6.119195      4.203433
  C      -6.960941     -7.028804      4.429630
  C      -8.259438     -6.545087      4.318260
  C      -8.509690     -5.205620      3.995838
  C      -7.428801     -4.337880      3.822718
  C      -7.657655     -2.916296      3.475581
  O      -8.798988     -2.457910      3.331216
  C      -6.454422     -2.093131      3.290136
  O      -5.251523     -2.437291      3.417208
  Br     -6.767313     -0.279505      2.796071
  N      -6.171262     -4.813457      3.947875
  C      -2.465645     -5.184316      5.694626
  C      -1.639796     -5.835249      6.631661
  C      -2.159828     -6.027357      7.905628
  C      -3.465827     -5.623382      8.198885
  C      -4.243532     -4.979641      7.227003
  C      -5.679190     -4.723514      7.590086
  O      -6.233853     -5.430243      8.425633
  C      -6.384093     -3.532335      6.975272
  O      -5.859775     -2.644432      6.340741
  Br     -8.295389     -3.518995      7.316560
  N      -3.722450     -4.722518      6.009883
  H      -3.931838     -3.978620     -0.845559
  H      -2.819120     -1.829866     -1.478260
  H      -1.786895     -0.403866      0.291773
  H      -6.761087     -8.071471      4.671179
  H      -9.098405     -7.224604      4.477131
  H      -9.517276     -4.811678      3.880246
  H      -0.625810     -6.129141      6.363281
  H      -1.553153     -6.506108      8.675550
  H      -3.912245     -5.807278      9.174312
  N      -3.384725     -2.418163      5.109295
  H      -3.284849     -1.584314      4.533448
  H      -2.473496     -2.645646      5.510423
  H      -4.094708     -2.238823      5.831225
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.598973249742
  N      -4.116949     -4.740041      1.855660
  C      -4.206428     -6.006513      1.191526
  C      -2.837308     -6.768377      1.203205
  N      -2.361682     -7.174023      2.494530
  C      -3.158299     -8.109959      3.245051
  C      -3.888337     -7.470486      4.443734
  N      -4.577267     -6.267483      4.082290
  Mo     -4.070534     -4.124866      3.872025
  N      -2.255230     -4.781338      4.401955
  C      -1.137833     -5.184048      3.583155
  C      -1.148162     -6.659886      3.074571
  H      -0.191444     -5.032565      4.131728
  H      -1.110533     -4.505142      2.721283
  H      -0.873880     -7.327340      3.905341
  H      -0.323737     -6.711717      2.340123
  H      -4.588122     -8.202816      4.878018
  H      -3.146309     -7.268776      5.234229
  H      -3.892105     -8.561576      2.562101
  H      -2.529737     -8.930394      3.637454
  H      -4.490294     -5.872864      0.134588
  H      -4.983511     -6.621776      1.658383
  H      -2.074928     -6.137762      0.723292
  H      -2.990254     -7.654372      0.556915
  C      -3.491504     -3.697000      1.261290
  C      -3.423932     -3.359165     -0.107880
  C      -2.817113     -2.160945     -0.442784
  C      -2.280955     -1.332124      0.556471
  C      -2.343303     -1.737027      1.890290
  C      -1.546113     -1.059392      2.950757
  O      -1.002041     -1.707710      3.843657
  C      -1.436858      0.464567      2.879049
  O      -1.856436      1.175580      2.010443
  Br     -0.548752      1.202079      4.474323
  N      -2.943035     -2.912294      2.220650
  C      -5.903913     -6.104985      4.205186
  C      -6.957704     -7.012414      4.438010
  C      -8.257160     -6.526122      4.337979
  C      -8.505301     -5.186303      4.017444
  C      -7.423953     -4.320682      3.833772
  C      -7.652485     -2.900069      3.483414
  O      -8.793562     -2.437440      3.351648
  C      -6.446349     -2.085549      3.278352
  O      -5.243751     -2.430185      3.392393
  Br     -6.756065     -0.269087      2.780753
  N      -6.165848     -4.797557      3.949271
  C      -2.465828     -5.176161      5.690506
  C      -1.636775     -5.832640      6.619147
  C      -2.147067     -6.015247      7.898331
  C      -3.451355     -5.609866      8.196166
  C      -4.238468     -4.972092      7.227810
  C      -5.677276     -4.742831      7.603990
  O      -6.214621     -5.485860      8.419836
  C      -6.417398     -3.556279      7.024132
  O      -5.927452     -2.635242      6.408721
  Br     -8.324830     -3.594900      7.390445
  N      -3.720967     -4.711760      6.007327
  H      -3.872249     -4.002969     -0.863339
  H      -2.754245     -1.852557     -1.487480
  H      -1.769600     -0.409539      0.294991
  H      -6.757723     -8.055453      4.678039
  H      -9.096148     -7.204270      4.502508
  H      -9.512088     -4.787762      3.909261
  H      -0.630171     -6.141499      6.339968
  H      -1.537397     -6.493566      8.666199
  H      -3.891430     -5.792534      9.174852
  N      -3.411826     -2.413017      5.080249
  H      -3.327657     -1.581468      4.497719
  H      -2.499755     -2.617963      5.492700
  H      -4.133129     -2.245388      5.794398
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.599592888848
  N      -4.116030     -4.742794      1.842547
  C      -4.198648     -6.009451      1.176903
  C      -2.829033     -6.768530      1.192853
  N      -2.358363     -7.179239      2.484978
  C      -3.159926     -8.113547      3.232361
  C      -3.888425     -7.473129      4.430647
  N      -4.576935     -6.269640      4.068535
  Mo     -4.069133     -4.138927      3.861564
  N      -2.256416     -4.773370      4.399111
  C      -1.142747     -5.184608      3.578516
  C      -1.151782     -6.661825      3.076029
  H      -0.195193     -5.029565      4.124033
  H      -1.117166     -4.511117      2.712583
  H      -0.884976     -7.327590      3.910338
  H      -0.320585     -6.714590      2.349406
  H      -4.588705     -8.203608      4.866478
  H      -3.144373     -7.270336      5.219063
  H      -3.894735     -8.561206      2.548095
  H      -2.533997     -8.936390      3.623122
  H      -4.479647     -5.874982      0.119328
  H      -4.976444     -6.626035      1.640860
  H      -2.065035     -6.134960      0.719599
  H      -2.975991     -7.652451      0.542909
  C      -3.483932     -3.699932      1.255385
  C      -3.393851     -3.366158     -0.113284
  C      -2.790029     -2.163721     -0.439468
  C      -2.274916     -1.331472      0.568982
  C      -2.348424     -1.740682      1.900942
  C      -1.554453     -1.069662      2.968048
  O      -1.000824     -1.724232      3.849027
  C      -1.450064      0.456263      2.909057
  O      -1.910007      1.172755      2.066470
  Br     -0.504004      1.179941      4.475589
  N      -2.947687     -2.916431      2.221832
  C      -5.902939     -6.107106      4.203908
  C      -6.953473     -7.016943      4.440978
  C      -8.254383     -6.531379      4.357220
  C      -8.506298     -5.191088      4.044895
  C      -7.427911     -4.324355      3.851100
  C      -7.660711     -2.903766      3.503915
  O      -8.802866     -2.440747      3.390076
  C      -6.456039     -2.090470      3.275700
  O      -5.252875     -2.433622      3.372998
  Br     -6.773107     -0.274978      2.777846
  N      -6.168334     -4.799382      3.953304
  C      -2.467585     -5.174048      5.688864
  C      -1.638084     -5.832414      6.613236
  C      -2.145678     -6.009142      7.895497
  C      -3.447153     -5.598528      8.195443
  C      -4.237283     -4.966305      7.226029
  C      -5.672017     -4.716259      7.604477
  O      -6.217317     -5.448389      8.424182
  C      -6.404449     -3.541488      6.991982
  O      -5.905176     -2.633361      6.364875
  Br     -8.295930     -3.508257      7.434913
  N      -3.723797     -4.712530      6.004447
  H      -3.824108     -4.014657     -0.874821
  H      -2.711008     -1.855775     -1.482852
  H      -1.767938     -0.404716      0.315260
  H      -6.750778     -8.060818      4.673729
  H      -9.090637     -7.211340      4.526422
  H      -9.513741     -4.791548      3.948131
  H      -0.637579     -6.154056      6.328014
  H      -1.535560     -6.485520      8.663847
  H      -3.882491     -5.772202      9.177755
  N      -3.450598     -2.418366      5.069765
  H      -3.387867     -1.584176      4.488218
  H      -2.536641     -2.599689      5.489408
  H      -4.179644     -2.270167      5.780920
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.600233486017
  N      -4.113622     -4.744096      1.827381
  C      -4.190769     -6.011317      1.161662
  C      -2.820947     -6.768646      1.183619
  N      -2.356818     -7.180607      2.478229
  C      -3.164058     -8.113193      3.222760
  C      -3.891529     -7.471508      4.419867
  N      -4.581138     -6.268576      4.056595
  Mo     -4.066666     -4.148683      3.850837
  N      -2.255289     -4.765032      4.398121
  C      -1.144466     -5.183838      3.576811
  C      -1.155572     -6.662766      3.080593
  H      -0.196013     -5.028217      4.120924
  H      -1.117949     -4.514469      2.707927
  H      -0.901344     -7.326249      3.920782
  H      -0.315693     -6.722176      2.364252
  H      -4.592164     -8.200273      4.857921
  H      -3.145675     -7.265752      5.205705
  H      -3.900348     -8.556263      2.536908
  H      -2.540919     -8.939015      3.611635
  H      -4.468302     -5.876651      0.102999
  H      -4.969396     -6.628258      1.624038
  H      -2.055114     -6.132286      0.716599
  H      -2.960723     -7.651737      0.531075
  C      -3.472789     -3.702327      1.248001
  C      -3.358911     -3.372640     -0.120201
  C      -2.754148     -2.168775     -0.440351
  C      -2.257750     -1.332635      0.574130
  C      -2.342648     -1.743524      1.904700
  C      -1.553149     -1.067507      2.972849
  O      -1.025637     -1.712064      3.875455
  C      -1.454379      0.460033      2.904065
  O      -1.934030      1.163510      2.061967
  Br     -0.452219      1.197491      4.427314
  N      -2.946841     -2.918178      2.219754
  C      -5.905435     -6.102152      4.204921
  C      -6.955645     -7.011819      4.449199
  C      -8.256359     -6.522921      4.386653
  C      -8.510725     -5.181334      4.083023
  C      -7.433555     -4.317270      3.873429
  C      -7.666981     -2.895752      3.529563
  O      -8.809010     -2.428837      3.439963
  C      -6.463332     -2.085007      3.268886
  O      -5.260695     -2.431075      3.344684
  Br     -6.788555     -0.274748      2.763240
  N      -6.174068     -4.794681      3.958794
  C      -2.466711     -5.166984      5.689644
  C      -1.636294     -5.824473      6.610784
  C      -2.144407     -6.002475      7.893939
  C      -3.445704     -5.595484      8.192940
  C      -4.239257     -4.967054      7.223207
  C      -5.678863     -4.734359      7.599798
  O      -6.206243     -5.463910      8.432754
  C      -6.421677     -3.558031      7.000890
  O      -5.935629     -2.655997      6.354687
  Br     -8.311005     -3.539143      7.453188
  N      -3.726891     -4.710252      6.002396
  H      -3.773214     -4.025458     -0.886937
  H      -2.660364     -1.862690     -1.483081
  H      -1.755213     -0.401079      0.326700
  H      -6.753192     -8.057801      4.673103
  H      -9.091282     -7.202676      4.564194
  H      -9.518571     -4.778881      4.001663
  H      -0.639969     -6.155068      6.321144
  H      -1.534929     -6.479836      8.662386
  H      -3.881497     -5.773302      9.174623
  N      -3.472812     -2.421829      5.062820
  H      -3.428667     -1.584525      4.484352
  H      -2.556455     -2.586803      5.483818
  H      -4.204249     -2.288877      5.775834
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.600637586720
  N      -4.113826     -4.747404      1.812166
  C      -4.183671     -6.014633      1.145265
  C      -2.811813     -6.766575      1.174959
  N      -2.354993     -7.173824      2.473547
  C      -3.164284     -8.108240      3.214901
  C      -3.892197     -7.468767      4.411832
  N      -4.587329     -6.268474      4.046365
  Mo     -4.069478     -4.159382      3.838048
  N      -2.257333     -4.758921      4.393418
  C      -1.144603     -5.177222      3.574085
  C      -1.157150     -6.657612      3.084215
  H      -0.197378     -5.021684      4.119886
  H      -1.116137     -4.509596      2.704200
  H      -0.917244     -7.317022      3.931614
  H      -0.308981     -6.726958      2.378772
  H      -4.590796     -8.198135      4.851322
  H      -3.146147     -7.256375      5.195213
  H      -3.901235     -8.547705      2.527705
  H      -2.541542     -8.935487      3.600590
  H      -4.457468     -5.880054      0.085803
  H      -4.961451     -6.633440      1.606602
  H      -2.046078     -6.126022      0.713457
  H      -2.941046     -7.650514      0.521904
  C      -3.467225     -3.704694      1.240777
  C      -3.331762     -3.376832     -0.125947
  C      -2.723608     -2.172889     -0.439279
  C      -2.240784     -1.336495      0.580800
  C      -2.340351     -1.749396      1.909945
  C      -1.560797     -1.073018      2.984919
  O      -1.040316     -1.713042      3.893065
  C      -1.436317      0.452909      2.897606
  O      -1.976211      1.156301      2.093369
  Br     -0.402736      1.187125      4.398257
  N      -2.950927     -2.921325      2.217766
  C      -5.910178     -6.101197      4.206360
  C      -6.959006     -7.011174      4.459842
  C      -8.259039     -6.520479      4.416745
  C      -8.517292     -5.178360      4.119965
  C      -7.441988     -4.316870      3.893312
  C      -7.677337     -2.895256      3.551351
  O      -8.818430     -2.423511      3.490536
  C      -6.477663     -2.085987      3.254614
  O      -5.276442     -2.436027      3.306666
  Br     -6.817072     -0.283549      2.738532
  N      -6.183090     -4.795811      3.961223
  C      -2.468852     -5.161787      5.685440
  C      -1.638580     -5.818042      6.604170
  C      -2.147895     -6.001184      7.887264
  C      -3.447289     -5.595120      8.187704
  C      -4.242032     -4.965497      7.218756
  C      -5.682615     -4.736034      7.596184
  O      -6.208656     -5.473277      8.422808
  C      -6.421279     -3.548370      7.016434
  O      -5.937665     -2.651125      6.361391
  Br     -8.313615     -3.545447      7.453216
  N      -3.732329     -4.709505      5.997291
  H      -3.731277     -4.032330     -0.897859
  H      -2.616007     -1.867932     -1.480663
  H      -1.738700     -0.402832      0.340606
  H      -6.756683     -8.058493      4.676263
  H      -9.091788     -7.199921      4.604130
  H      -9.525658     -4.775180      4.053693
  H      -0.644060     -6.151583      6.313016
  H      -1.538908     -6.480518      8.654525
  H      -3.883141     -5.775620      9.168618
  N      -3.487414     -2.424992      5.055364
  H      -3.451835     -1.585020      4.479079
  H      -2.570094     -2.579428      5.477895
  H      -4.217350     -2.295946      5.770508
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.601002428219
  N      -4.117023     -4.748089      1.800017
  C      -4.177600     -6.014934      1.131074
  C      -2.802104     -6.758574      1.169802
  N      -2.352959     -7.157969      2.473299
  C      -3.161354     -8.097977      3.210060
  C      -3.892094     -7.464416      4.407435
  N      -4.595270     -6.267720      4.040439
  Mo     -4.077105     -4.167039      3.828257
  N      -2.263064     -4.750722      4.390929
  C      -1.145289     -5.162799      3.575122
  C      -1.156996     -6.644106      3.089577
  H      -0.200501     -5.007006      4.124567
  H      -1.114904     -4.494686      2.705713
  H      -0.929443     -7.299122      3.943571
  H      -0.301778     -6.722705      2.393748
  H      -4.586994     -8.197269      4.846327
  H      -3.148094     -7.244612      5.190166
  H      -3.897129     -8.535092      2.520429
  H      -2.537456     -8.925772      3.592376
  H      -4.447596     -5.881113      0.070789
  H      -4.953461     -6.637222      1.591024
  H      -2.037612     -6.113085      0.713069
  H      -2.919059     -7.644418      0.517222
  C      -3.468136     -3.702770      1.236566
  C      -3.316295     -3.373945     -0.128225
  C      -2.703236     -2.171071     -0.434997
  C      -2.227409     -1.337326      0.589633
  C      -2.340387     -1.752582      1.917358
  C      -1.565048     -1.081789      2.998314
  O      -1.045782     -1.722775      3.905347
  C      -1.422318      0.443865      2.907293
  O      -1.969242      1.152502      2.112544
  Br     -0.218823      1.149109      4.287077
  N      -2.958923     -2.921216      2.218326
  C      -5.917465     -6.102026      4.209942
  C      -6.963428     -7.013436      4.472001
  C      -8.263623     -6.523753      4.442892
  C      -8.527427     -5.181594      4.151548
  C      -7.454587     -4.320607      3.911802
  C      -7.693466     -2.899208      3.572677
  O      -8.833746     -2.423781      3.538324
  C      -6.499617     -2.090106      3.242609
  O      -5.299753     -2.443119      3.270373
  Br     -6.856719     -0.295122      2.717965
  N      -6.195970     -4.799809      3.963572
  C      -2.473236     -5.154344      5.682559
  C      -1.641508     -5.806794      6.601199
  C      -2.151579     -5.995480      7.883641
  C      -3.450945     -5.593866      8.184427
  C      -4.247679     -4.965777      7.214838
  C      -5.690484     -4.746250      7.592738
  O      -6.218876     -5.504220      8.399184
  C      -6.438985     -3.565352      7.014738
  O      -5.964367     -2.661227      6.362086
  Br     -8.328641     -3.583067      7.459049
  N      -3.740307     -4.708418      5.993367
  H      -3.705065     -4.030102     -0.904907
  H      -2.584652     -1.866443     -1.475096
  H      -1.720894     -0.404877      0.355846
  H      -6.759815     -8.061345      4.683517
  H      -9.093507     -7.204159      4.638437
  H      -9.536956     -4.780310      4.097428
  H      -0.644972     -6.135189      6.311901
  H      -1.541477     -6.474033      8.650264
  H      -3.887547     -5.777555      9.164082
  N      -3.502725     -2.424283      5.050271
  H      -3.471474     -1.582664      4.474922
  H      -2.583712     -2.572142      5.471172
  H      -4.228785     -2.293903      5.768504
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.601376301287
  N      -4.117968     -4.749689      1.786074
  C      -4.170866     -6.016665      1.115903
  C      -2.793131     -6.754453      1.163272
  N      -2.352035     -7.149532      2.471022
  C      -3.161309     -8.093994      3.201367
  C      -3.894659     -7.465344      4.398754
  N      -4.600048     -6.268757      4.032273
  Mo     -4.080100     -4.174536      3.817087
  N      -2.267019     -4.744799      4.387263
  C      -1.146687     -5.156736      3.574498
  C      -1.157270     -6.638640      3.091363
  H      -0.203234     -4.999938      4.126011
  H      -1.115020     -4.489248      2.704465
  H      -0.936401     -7.291434      3.948782
  H      -0.297622     -6.721790      2.401271
  H      -4.588310     -8.201116      4.834706
  H      -3.153586     -7.244405      5.183763
  H      -3.894970     -8.527882      2.507535
  H      -2.539190     -8.924191      3.582079
  H      -4.437276     -5.884499      0.054530
  H      -4.946513     -6.641379      1.573232
  H      -2.027867     -6.106874      0.710646
  H      -2.901933     -7.641660      0.510732
  C      -3.466259     -3.703878      1.228322
  C      -3.302457     -3.374056     -0.134884
  C      -2.681199     -2.174209     -0.436262
  C      -2.207028     -1.343977      0.592044
  C      -2.331062     -1.760042      1.918397
  C      -1.545809     -1.101776      3.000046
  O      -1.044253     -1.748247      3.913286
  C      -1.411593      0.426855      2.927790
  O      -2.015152      1.146788      2.185432
  Br     -0.157836      1.116089      4.267936
  N      -2.960682     -2.924568      2.214164
  C      -5.922842     -6.102856      4.209910
  C      -6.965879     -7.014393      4.478978
  C      -8.267181     -6.525692      4.459043
  C      -8.534042     -5.183222      4.172698
  C      -7.462525     -4.321702      3.925914
  C      -7.703691     -2.899406      3.595023
  O      -8.843405     -2.420571      3.580983
  C      -6.513866     -2.094271      3.237908
  O      -5.315138     -2.449572      3.239843
  Br     -6.881909     -0.300871      2.710272
  N      -6.203919     -4.802314      3.962317
  C      -2.474823     -5.147789      5.679267
  C      -1.639773     -5.795140      6.600586
  C      -2.148708     -5.981403      7.883193
  C      -3.449794     -5.582836      8.181705
  C      -4.248851     -4.962229      7.208472
  C      -5.692659     -4.748489      7.587845
  O      -6.214804     -5.506685      8.398830
  C      -6.446352     -3.569114      7.015155
  O      -5.981805     -2.671289      6.346270
  Br     -8.322014     -3.563446      7.516071
  N      -3.743456     -4.705813      5.987376
  H      -3.686922     -4.028652     -0.915274
  H      -2.552801     -1.870267     -1.475573
  H      -1.690253     -0.416440      0.361995
  H      -6.760482     -8.062521      4.688353
  H      -9.095270     -7.207041      4.659388
  H      -9.544347     -4.782684      4.128018
  H      -0.640085     -6.117184      6.314498
  H      -1.536610     -6.454988      8.651464
  H      -3.886410     -5.763429      9.161966
  N      -3.526476     -2.421587      5.034454
  H      -3.505725     -1.581931      4.456422
  H      -2.603816     -2.559135      5.451333
  H      -4.251496     -2.295259      5.754522
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.601767836248
  N      -4.118409     -4.749581      1.775669
  C      -4.162202     -6.015797      1.101819
  C      -2.781595     -6.746694      1.158760
  N      -2.351027     -7.137235      2.471749
  C      -3.159162     -8.090300      3.191693
  C      -3.897870     -7.470797      4.389721
  N      -4.604109     -6.273182      4.025727
  Mo     -4.085321     -4.182603      3.809441
  N      -2.273155     -4.742083      4.387118
  C      -1.147315     -5.150850      3.579631
  C      -1.155559     -6.632164      3.094509
  H      -0.206829     -4.993137      4.136040
  H      -1.112978     -4.481822      2.710778
  H      -0.937927     -7.284988      3.952892
  H      -0.293467     -6.716614      2.407250
  H      -4.590946     -8.211675      4.818325
  H      -3.162277     -7.252195      5.181005
  H      -3.888713     -8.521077      2.491530
  H      -2.538245     -8.923051      3.570211
  H      -4.424077     -5.884216      0.039163
  H      -4.938078     -6.644461      1.553893
  H      -2.015180     -6.096951      0.711056
  H      -2.881728     -7.635284      0.505814
  C      -3.465177     -3.701977      1.224698
  C      -3.293558     -3.366199     -0.136536
  C      -2.664369     -2.168780     -0.430674
  C      -2.191320     -1.344000      0.602899
  C      -2.325899     -1.763286      1.926603
  C      -1.539477     -1.108936      3.009008
  O      -1.055741     -1.751443      3.935238
  C      -1.372076      0.414832      2.908619
  O      -2.010310      1.138394      2.198844
  Br     -0.050998      1.097209      4.184605
  N      -2.964168     -2.925528      2.216423
  C      -5.928779     -6.109557      4.210022
  C      -6.967168     -7.022278      4.485068
  C      -8.270670     -6.536026      4.473325
  C      -8.540990     -5.193027      4.192632
  C      -7.471510     -4.329151      3.939991
  C      -7.716464     -2.905569      3.621466
  O      -8.855447     -2.422907      3.633513
  C      -6.530995     -2.104825      3.242219
  O      -5.333726     -2.461619      3.214360
  Br     -6.906816     -0.305921      2.726455
  N      -6.212315     -4.810076      3.960337
  C      -2.479469     -5.145460      5.678586
  C      -1.642610     -5.788964      6.604328
  C      -2.152223     -5.973188      7.886015
  C      -3.456923     -5.578146      8.180660
  C      -4.254736     -4.961987      7.203459
  C      -5.700106     -4.752035      7.579234
  O      -6.224764     -5.518372      8.381877
  C      -6.450078     -3.564434      7.020022
  O      -5.985831     -2.663324      6.354674
  Br     -8.319227     -3.539251      7.548232
  N      -3.748377     -4.705811      5.983617
  H      -3.677690     -4.015739     -0.921749
  H      -2.530376     -1.861704     -1.468736
  H      -1.667224     -0.418435      0.378239
  H      -6.758039     -8.069859      4.695044
  H      -9.096693     -7.219188      4.677309
  H      -9.552631     -4.794314      4.157301
  H      -0.638270     -6.102466      6.323746
  H      -1.539192     -6.443407      8.655975
  H      -3.895891     -5.756993      9.160431
  N      -3.553985     -2.419567      5.017943
  H      -3.538953     -1.583845      4.434123
  H      -2.628145     -2.551182      5.430591
  H      -4.278894     -2.293706      5.738292
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.602110331680
  N      -4.119071     -4.748543      1.767604
  C      -4.154789     -6.014241      1.090794
  C      -2.771537     -6.738487      1.156769
  N      -2.351131     -7.120924      2.475604
  C      -3.154499     -8.083841      3.187082
  C      -3.899454     -7.473762      4.385652
  N      -4.607297     -6.276504      4.022803
  Mo     -4.091426     -4.187538      3.802685
  N      -2.278670     -4.740154      4.386172
  C      -1.145605     -5.142774      3.585394
  C      -1.152546     -6.622982      3.096953
  H      -0.209428     -4.984516      4.148492
  H      -1.107537     -4.471441      2.718555
  H      -0.935851     -7.276399      3.955155
  H      -0.290705     -6.708347      2.409630
  H      -4.591584     -8.219605      4.807107
  H      -3.169427     -7.256620      5.183331
  H      -3.879946     -8.514475      2.482656
  H      -2.531784     -8.916554      3.563243
  H      -4.412607     -5.883148      0.027145
  H      -4.930606     -6.646485      1.538289
  H      -2.004815     -6.086985      0.712418
  H      -2.863225     -7.629422      0.505406
  C      -3.466396     -3.698797      1.221638
  C      -3.293254     -3.354946     -0.137796
  C      -2.658929     -2.159335     -0.426355
  C      -2.181118     -1.342439      0.611323
  C      -2.319990     -1.766655      1.932968
  C      -1.526578     -1.120149      3.014128
  O      -1.056247     -1.760729      3.948458
  C      -1.333934      0.399238      2.900917
  O      -2.004602      1.133137      2.232972
  Br      0.073505      1.059383      4.091859
  N      -2.966953     -2.925624      2.218065
  C      -5.933257     -6.117151      4.211924
  C      -6.966514     -7.031342      4.494390
  C      -8.271868     -6.547956      4.489553
  C      -8.545728     -5.205317      4.211288
  C      -7.479254     -4.338897      3.951415
  C      -7.728265     -2.914335      3.643137
  O      -8.865939     -2.428832      3.680022
  C      -6.547497     -2.117272      3.246302
  O      -5.352489     -2.476049      3.188157
  Br     -6.927622     -0.309504      2.752456
  N      -6.219600     -4.818834      3.958226
  C      -2.484687     -5.142559      5.677254
  C      -1.648868     -5.783591      6.607031
  C      -2.160440     -5.965805      7.887537
  C      -3.467918     -5.573035      8.179036
  C      -4.262483     -4.958682      7.198822
  C      -5.710094     -4.752828      7.567618
  O      -6.240253     -5.529957      8.356010
  C      -6.456471     -3.558463      7.019126
  O      -5.992258     -2.655487      6.356314
  Br     -8.325812     -3.528987      7.549209
  N      -3.753100     -4.702901      5.980042
  H      -3.680948     -3.997991     -0.926581
  H      -2.524660     -1.847815     -1.462998
  H      -1.649691     -0.420187      0.390361
  H      -6.753193     -8.077097      4.708716
  H      -9.095478     -7.232421      4.698314
  H      -9.558595     -4.809168      4.183971
  H      -0.641579     -6.091939      6.331483
  H      -1.547744     -6.434390      8.658630
  H      -3.909845     -5.752069      9.157363
  N      -3.573684     -2.416657      5.000394
  H      -3.560453     -1.584875      4.410534
  H      -2.644963     -2.548074      5.406698
  H      -4.295187     -2.287677      5.723257
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.602435490859
  N      -4.118757     -4.746519      1.759935
  C      -4.147616     -6.011880      1.081007
  C      -2.762617     -6.730858      1.154551
  N      -2.351290     -7.105004      2.478806
  C      -3.148137     -8.077542      3.183763
  C      -3.899503     -7.476103      4.382583
  N      -4.609898     -6.280230      4.020997
  Mo     -4.097118     -4.190982      3.797121
  N      -2.282675     -4.738793      4.386715
  C      -1.143165     -5.135881      3.592442
  C      -1.149119     -6.614203      3.098152
  H      -0.211578     -4.977711      4.162804
  H      -1.100630     -4.461790      2.728024
  H      -0.931984     -7.270268      3.954312
  H      -0.288680     -6.698505      2.409076
  H      -4.590325     -8.226347      4.798241
  H      -3.173742     -7.260144      5.185187
  H      -3.870131     -8.510059      2.476855
  H      -2.521194     -8.908401      3.557139
  H      -4.401620     -5.880333      0.016438
  H      -4.923632     -6.647060      1.524215
  H      -1.995894     -6.077322      0.713305
  H      -2.846325     -7.623889      0.504877
  C      -3.466479     -3.694735      1.219012
  C      -3.294018     -3.342199     -0.138672
  C      -2.658460     -2.146242     -0.422060
  C      -2.176341     -1.337084      0.619934
  C      -2.316067     -1.767958      1.939579
  C      -1.516396     -1.128434      3.019702
  O      -1.055480     -1.766251      3.959771
  C      -1.290510      0.385226      2.890999
  O      -1.983518      1.131519      2.261436
  Br      0.207830      1.012286      3.982805
  N      -2.968259     -2.924659      2.219706
  C      -5.936154     -6.125362      4.214311
  C      -6.964792     -7.041312      4.504743
  C      -8.271640     -6.560658      4.505656
  C      -8.549174     -5.218924      4.227925
  C      -7.486386     -4.349675      3.961698
  C      -7.738774     -2.923584      3.662477
  O      -8.875615     -2.437687      3.717070
  C      -6.562357     -2.128686      3.252275
  O      -5.370336     -2.490246      3.161909
  Br     -6.943499     -0.310405      2.788430
  N      -6.226306     -4.827824      3.957901
  C      -2.489932     -5.138695      5.678248
  C      -1.657092     -5.778583      6.611236
  C      -2.172108     -5.958365      7.890466
  C      -3.481389     -5.567150      8.178426
  C      -4.272748     -4.955142      7.195264
  C      -5.723512     -4.754986      7.556128
  O      -6.255264     -5.538812      8.335546
  C      -6.469762     -3.556367      7.014982
  O      -6.007627     -2.655239      6.348860
  Br     -8.336958     -3.522656      7.552460
  N      -3.758492     -4.698489      5.978142
  H      -3.684728     -3.979627     -0.930546
  H      -2.526380     -1.828988     -1.457109
  H      -1.641374     -0.416051      0.402373
  H      -6.747355     -8.084869      4.724886
  H      -9.092807     -7.246372      4.719463
  H      -9.563185     -4.825224      4.206896
  H      -0.648977     -6.087026      6.339092
  H      -1.560813     -6.425538      8.663457
  H      -3.925937     -5.746982      9.155393
  N      -3.590930     -2.414112      4.983570
  H      -3.580712     -1.585873      4.388480
  H      -2.659582     -2.547177      5.383291
  H      -4.308447     -2.283769      5.709969
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.602736984678
  N      -4.117406     -4.745780      1.751753
  C      -4.140704     -6.010945      1.071361
  C      -2.754602     -6.725438      1.150996
  N      -2.350638     -7.092414      2.479654
  C      -3.141048     -8.073080      3.179947
  C      -3.897609     -7.478620      4.379036
  N      -4.611157     -6.284551      4.018396
  Mo     -4.101253     -4.195238      3.791117
  N      -2.285107     -4.738310      4.387310
  C      -1.140511     -5.131602      3.598876
  C      -1.145562     -6.607671      3.097896
  H      -0.213232     -4.974074      4.176084
  H      -1.093333     -4.455031      2.736641
  H      -0.927658     -7.267652      3.950855
  H      -0.286738     -6.689293      2.406663
  H      -4.586858     -8.232127      4.791020
  H      -3.174129     -7.262798      5.184113
  H      -3.860754     -8.508030      2.472099
  H      -2.508831     -8.901167      3.550225
  H      -4.391282     -5.878214      0.006061
  H      -4.917045     -6.648257      1.511001
  H      -1.988281     -6.069318      0.712932
  H      -2.830577     -7.620122      0.502816
  C      -3.464463     -3.692623      1.215873
  C      -3.292096     -3.332717     -0.140148
  C      -2.658177     -2.134930     -0.418903
  C      -2.174218     -1.331890      0.627062
  C      -2.312630     -1.770024      1.944711
  C      -1.506708     -1.136280      3.023174
  O      -1.061472     -1.768492      3.973335
  C      -1.259369      0.374086      2.886328
  O      -1.974155      1.130227      2.295117
  Br      0.309324      0.971425      3.890039
  N      -2.967397     -2.925612      2.220234
  C      -5.936796     -6.133170      4.216849
  C      -6.961812     -7.050292      4.516508
  C      -8.269408     -6.571371      4.524136
  C      -8.550317     -5.230841      4.245509
  C      -7.491194     -4.359958      3.971641
  C      -7.745621     -2.932215      3.678464
  O      -8.880875     -2.445390      3.750040
  C      -6.572785     -2.138775      3.257978
  O      -5.385141     -2.505178      3.133655
  Br     -6.951589     -0.309270      2.830871
  N      -6.230924     -4.836339      3.959429
  C      -2.495320     -5.135671      5.679614
  C      -1.666850     -5.777335      6.614016
  C      -2.186077     -5.955711      7.891902
  C      -3.495163     -5.562832      8.177157
  C      -4.282906     -4.950033      7.192432
  C      -5.735177     -4.747804      7.548176
  O      -6.275483     -5.542829      8.308567
  C      -6.475812     -3.540631      7.015217
  O      -6.008237     -2.637781      6.355964
  Br     -8.346423     -3.509973      7.538062
  N      -3.764033     -4.693618      5.976631
  H      -3.683185     -3.966582     -0.934599
  H      -2.528477     -1.812042     -1.452281
  H      -1.639146     -0.410214      0.412428
  H      -6.741202     -8.091871      4.741862
  H      -9.088188     -7.257703      4.744425
  H      -9.564977     -4.838523      4.229907
  H      -0.660127     -6.090859      6.343117
  H      -1.577554     -6.423395      8.666660
  H      -3.940993     -5.742441      9.153499
  N      -3.607475     -2.413492      4.966144
  H      -3.602618     -1.588089      4.367158
  H      -2.674550     -2.545839      5.362269
  H      -4.322365     -2.284180      5.695039
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.603044024178
  N      -4.116127     -4.745056      1.742417
  C      -4.133948     -6.010444      1.061572
  C      -2.746824     -6.720449      1.146877
  N      -2.348487     -7.081024      2.479163
  C      -3.133418     -8.068357      3.176250
  C      -3.894867     -7.479708      4.375206
  N      -4.612607     -6.288085      4.014995
  Mo     -4.105021     -4.198730      3.784559
  N      -2.287006     -4.735862      4.389023
  C      -1.138492     -5.126340      3.605615
  C      -1.141762     -6.600056      3.097640
  H      -0.214846     -4.969819      4.188833
  H      -1.087089     -4.447355      2.745405
  H      -0.922878     -7.264532      3.946867
  H      -0.284026     -6.677632      2.404668
  H      -4.581947     -8.236118      4.785239
  H      -3.172611     -7.262266      5.181006
  H      -3.851088     -8.506039      2.467873
  H      -2.495776     -8.893245      3.544027
  H      -4.381252     -5.876991     -0.004518
  H      -4.910449     -6.649427      1.498527
  H      -1.981295     -6.061284      0.711824
  H      -2.814898     -7.616709      0.500111
  C      -3.461921     -3.690926      1.211594
  C      -3.288397     -3.325428     -0.143010
  C      -2.657068     -2.125216     -0.417295
  C      -2.173190     -1.326734      0.632507
  C      -2.310363     -1.771929      1.948227
  C      -1.499540     -1.145156      3.026630
  O      -1.060732     -1.775482      3.979862
  C      -1.227408      0.362226      2.883796
  O      -1.962102      1.132662      2.338307
  Br      0.409844      0.919624      3.793734
  N      -2.965657     -2.927266      2.218973
  C      -5.937010     -6.138615      4.219692
  C      -6.959338     -7.056096      4.529588
  C      -8.267295     -6.578383      4.542720
  C      -8.551646     -5.239197      4.261750
  C      -7.495556     -4.367391      3.981434
  C      -7.750559     -2.937746      3.693109
  O      -8.884350     -2.450057      3.777874
  C      -6.580810     -2.145110      3.263439
  O      -5.399109     -2.518514      3.103236
  Br     -6.955468     -0.305162      2.876568
  N      -6.235252     -4.842548      3.962847
  C      -2.501368     -5.130942      5.681769
  C      -1.676622     -5.774315      6.617226
  C      -2.199528     -5.950899      7.894145
  C      -3.508271     -5.557074      8.176169
  C      -4.294032     -4.946147      7.189005
  C      -5.749006     -4.749728      7.539391
  O      -6.286352     -5.544915      8.300166
  C      -6.492502     -3.541030      7.009364
  O      -6.027692     -2.642836      6.342493
  Br     -8.356512     -3.506150      7.549514
  N      -3.770973     -4.687876      5.975266
  H      -3.677435     -3.957636     -0.939789
  H      -2.528571     -1.797390     -1.449150
  H      -1.639104     -0.403822      0.420714
  H      -6.736508     -8.096181      4.759224
  H      -9.083858     -7.265074      4.769925
  H      -9.566705     -4.847643      4.249984
  H      -0.671462     -6.093054      6.346937
  H      -1.593815     -6.418443      8.671202
  H      -3.955052     -5.737197      9.151992
  N      -3.624505     -2.411182      4.948668
  H      -3.626184     -1.588156      4.346197
  H      -2.690632     -2.539518      5.343756
  H      -4.338138     -2.283629      5.679196
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.603366700758
  N      -4.114622     -4.745963      1.732802
  C      -4.127076     -6.011593      1.051475
  C      -2.738689     -6.716649      1.142162
  N      -2.344684     -7.072568      2.477225
  C      -3.126058     -8.065361      3.171079
  C      -3.891930     -7.482207      4.369826
  N      -4.613642     -6.292651      4.009913
  Mo     -4.108219     -4.203386      3.777667
  N      -2.288911     -4.733613      4.391755
  C      -1.137225     -5.122004      3.612785
  C      -1.137842     -6.593361      3.097687
  H      -0.216483     -4.967282      4.201155
  H      -1.081917     -4.440425      2.754738
  H      -0.917829     -7.262681      3.942824
  H      -0.280570     -6.665632      2.403562
  H      -4.576939     -8.241345      4.778139
  H      -3.170627     -7.262480      5.175667
  H      -3.841552     -8.504696      2.461439
  H      -2.484099     -8.887640      3.537044
  H      -4.371180     -5.877765     -0.015398
  H      -4.903585     -6.652105      1.486197
  H      -1.974201     -6.054028      0.710251
  H      -2.798773     -7.614201      0.496341
  C      -3.458549     -3.691090      1.207157
  C      -3.282577     -3.321315     -0.146315
  C      -2.654055     -2.118745     -0.416416
  C      -2.172334     -1.322920      0.636587
  C      -2.308597     -1.774189      1.950278
  C      -1.494739     -1.151627      3.028055
  O      -1.068567     -1.776259      3.989909
  C      -1.204195      0.353763      2.878261
  O      -1.956231      1.135761      2.375360
  Br      0.483851      0.878317      3.708224
  N      -2.962755     -2.930928      2.217111
  C      -5.936538     -6.143367      4.221816
  C      -6.956989     -7.060171      4.542336
  C      -8.265050     -6.583230      4.559812
  C      -8.552598     -5.245220      4.275721
  C      -7.498374     -4.373395      3.990357
  C      -7.752286     -2.941642      3.707573
  O      -8.884643     -2.452493      3.802727
  C      -6.584982     -2.149952      3.269371
  O      -5.411231     -2.532893      3.071727
  Br     -6.952603     -0.299683      2.927820
  N      -6.238154     -4.848078      3.967255
  C      -2.508516     -5.127945      5.683703
  C      -1.686860     -5.774608      6.619642
  C      -2.212659     -5.950648      7.895570
  C      -3.520589     -5.554257      8.174932
  C      -4.304441     -4.943176      7.186036
  C      -5.760045     -4.747114      7.535644
  O      -6.298426     -5.544269      8.292637
  C      -6.503326     -3.534421      7.009641
  O      -6.037018     -2.637916      6.341967
  Br     -8.362438     -3.496743      7.559604
  N      -3.778970     -4.683663      5.973765
  H      -3.667840     -3.953092     -0.945315
  H      -2.525634     -1.786874     -1.446999
  H      -1.640233     -0.398019      0.427498
  H      -6.732954     -8.099424      4.774747
  H      -9.079691     -7.269979      4.793930
  H      -9.567785     -4.853773      4.266577
  H      -0.683242     -6.098205      6.349396
  H      -1.610122     -6.419531      8.674375
  H      -3.967643     -5.733699      9.150789
  N      -3.642136     -2.409705      4.932394
  H      -3.650628     -1.588328      4.327656
  H      -2.708161     -2.529984      5.329844
  H      -4.356264     -2.284440      5.663028
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.603707578975
  N      -4.113187     -4.748407      1.723081
  C      -4.120052     -6.014580      1.041650
  C      -2.730019     -6.714066      1.137804
  N      -2.338877     -7.067003      2.474865
  C      -3.119018     -8.063726      3.165402
  C      -3.889404     -7.485812      4.363459
  N      -4.614160     -6.297731      4.003383
  Mo     -4.110845     -4.207974      3.770309
  N      -2.290873     -4.730133      4.395686
  C      -1.136914     -5.117385      3.620332
  C      -1.133818     -6.586640      3.098611
  H      -0.217948     -4.965279      4.212404
  H      -1.078388     -4.433224      2.764450
  H      -0.911715     -7.260622      3.939526
  H      -0.276586     -6.652244      2.403713
  H      -4.572709     -8.247688      4.769512
  H      -3.169577     -7.263463      5.169677
  H      -3.831458     -8.503726      2.453129
  H      -2.474533     -8.884174      3.531232
  H      -4.361059     -5.881642     -0.026078
  H      -4.896348     -6.656477      1.474735
  H      -1.966732     -6.048083      0.708670
  H      -2.782427     -7.612823      0.492729
  C      -3.455190     -3.693030      1.202000
  C      -3.276666     -3.320398     -0.150924
  C      -2.650894     -2.115810     -0.417370
  C      -2.172058     -1.320923      0.638074
  C      -2.307145     -1.777111      1.949774
  C      -1.492725     -1.157462      3.027497
  O      -1.078441     -1.776010      3.998061
  C      -1.189403      0.346901      2.872579
  O      -1.955798      1.139403      2.409993
  Br      0.535689      0.844244      3.638106
  N      -2.958516     -2.936712      2.213704
  C      -5.935239     -6.146409      4.223810
  C      -6.954578     -7.061025      4.555768
  C      -8.262580     -6.584628      4.575634
  C      -8.552906     -5.247903      4.286513
  C      -7.499178     -4.376985      3.997459
  C      -7.750830     -2.943722      3.719605
  O      -8.880918     -2.451193      3.827433
  C      -6.584778     -2.152960      3.276186
  O      -5.421286     -2.547852      3.039479
  Br     -6.940863     -0.291774      2.988710
  N      -6.238879     -4.851815      3.972756
  C      -2.516753     -5.125681      5.684980
  C      -1.697162     -5.776680      6.621478
  C      -2.224557     -5.953204      7.896305
  C      -3.532161     -5.553894      8.173121
  C      -4.314024     -4.941765      7.182694
  C      -5.769021     -4.744937      7.534163
  O      -6.308725     -5.541448      8.290360
  C      -6.511733     -3.528067      7.011692
  O      -6.042112     -2.631533      6.346813
  Br     -8.366714     -3.488156      7.568237
  N      -3.787988     -4.680409      5.971581
  H      -3.657921     -3.952351     -0.951778
  H      -2.522005     -1.780823     -1.447010
  H      -1.642222     -0.393934      0.431335
  H      -6.730299     -8.099870      4.790382
  H      -9.075689     -7.270979      4.816646
  H      -9.568061     -4.856289      4.277869
  H      -0.694526     -6.103442      6.351156
  H      -1.625270     -6.424549      8.676219
  H      -3.979699     -5.732269      9.148973
  N      -3.660196     -2.407101      4.916921
  H      -3.674780     -1.586720      4.310702
  H      -2.726849     -2.514770      5.319852
  H      -4.376176     -2.283860      5.646303
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.604026020783
  N      -4.111959     -4.751361      1.713730
  C      -4.111822     -6.017935      1.031881
  C      -2.719692     -6.711026      1.134740
  N      -2.333106     -7.060875      2.474371
  C      -3.112502     -8.062017      3.159740
  C      -3.888653     -7.490370      4.356497
  N      -4.615152     -6.303096      3.996058
  Mo     -4.113779     -4.213026      3.762627
  N      -2.293686     -4.725863      4.399311
  C      -1.136815     -5.111593      3.627765
  C      -1.130207     -6.579417      3.101319
  H      -0.219688     -4.961626      4.223346
  H      -1.075241     -4.425294      2.773840
  H      -0.906746     -7.256221      3.939684
  H      -0.272342     -6.640124      2.406697
  H      -4.570950     -8.255595      4.757904
  H      -3.172378     -7.266738      5.165763
  H      -3.820620     -8.501968      2.443220
  H      -2.467035     -8.881609      3.526215
  H      -4.349406     -5.886644     -0.036816
  H      -4.887703     -6.661945      1.462700
  H      -1.957276     -6.042052      0.708640
  H      -2.764199     -7.610922      0.490352
  C      -3.452479     -3.695162      1.197086
  C      -3.271503     -3.319139     -0.155233
  C      -2.647414     -2.113258     -0.417896
  C      -2.170951     -1.319797      0.640109
  C      -2.305800     -1.780187      1.949935
  C      -1.492302     -1.161807      3.027707
  O      -1.088742     -1.773291      4.007065
  C      -1.176724      0.340068      2.864440
  O      -1.954276      1.142322      2.439267
  Br      0.582781      0.814359      3.562336
  N      -2.955235     -2.942420      2.211057
  C      -5.934918     -6.149646      4.225355
  C      -6.952500     -7.061830      4.568227
  C      -8.260652     -6.585348      4.590756
  C      -8.552757     -5.249210      4.298002
  C      -7.499176     -4.378884      4.005635
  C      -7.747474     -2.943231      3.736864
  O      -8.874616     -2.446204      3.858409
  C      -6.582422     -2.156159      3.283715
  O      -5.432213     -2.564684      3.006755
  Br     -6.921967     -0.284314      3.046145
  N      -6.239329     -4.855127      3.977562
  C      -2.524886     -5.123853      5.685232
  C      -1.706925     -5.778307      6.622767
  C      -2.235245     -5.955830      7.896293
  C      -3.543648     -5.554966      8.170956
  C      -4.323151     -4.941970      7.179241
  C      -5.777595     -4.744894      7.532164
  O      -6.319394     -5.541674      8.285881
  C      -6.519998     -3.523817      7.014246
  O      -6.048100     -2.626268      6.353085
  Br     -8.372867     -3.482030      7.573750
  N      -3.796913     -4.678261      5.968789
  H      -3.650403     -3.949913     -0.958171
  H      -2.517969     -1.775292     -1.446572
  H      -1.642370     -0.391310      0.436054
  H      -6.727894     -8.100137      4.805264
  H      -9.072684     -7.270894      4.837823
  H      -9.567906     -4.857569      4.291461
  H      -0.704329     -6.105872      6.353096
  H      -1.638250     -6.429392      8.676615
  H      -3.992645     -5.732760      9.146217
  N      -3.679288     -2.404734      4.901922
  H      -3.698162     -1.585570      4.293795
  H      -2.746126     -2.500978      5.308686
  H      -4.396100     -2.282247      5.630646
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.604335940921
  N      -4.110547     -4.754817      1.704265
  C      -4.102050     -6.021862      1.022347
  C      -2.707640     -6.707979      1.133173
  N      -2.327074     -7.054293      2.475957
  C      -3.106018     -8.059958      3.155225
  C      -3.889822     -7.495230      4.349616
  N      -4.617211     -6.308564      3.988328
  Mo     -4.116783     -4.217776      3.754428
  N      -2.296491     -4.720079      4.402739
  C      -1.136513     -5.104255      3.634819
  C      -1.126735     -6.571396      3.105924
  H      -0.221123     -4.955886      4.233529
  H      -1.072148     -4.416441      2.782445
  H      -0.902847     -7.248993      3.943660
  H      -0.267439     -6.629351      2.412744
  H      -4.571666     -8.264436      4.744218
  H      -3.179251     -7.271398      5.164352
  H      -3.808460     -8.500031      2.433286
  H      -2.460598     -8.879092      3.523403
  H      -4.335782     -5.893078     -0.047501
  H      -4.877303     -6.668565      1.450424
  H      -1.945819     -6.036326      0.710275
  H      -2.743983     -7.609020      0.489560
  C      -3.450109     -3.697509      1.191740
  C      -3.267359     -3.317871     -0.159968
  C      -2.644523     -2.111022     -0.419116
  C      -2.169808     -1.319315      0.641393
  C      -2.304713     -1.783336      1.949567
  C      -1.493877     -1.164985      3.028083
  O      -1.100403     -1.768945      4.016137
  C      -1.166215      0.333005      2.855096
  O      -1.951233      1.144757      2.463494
  Br      0.624473      0.786622      3.485192
  N      -2.952290     -2.947990      2.208051
  C      -5.935569     -6.152313      4.226933
  C      -6.951333     -7.061534      4.580771
  C      -8.259519     -6.584340      4.605782
  C      -8.552432     -5.248890      4.308906
  C      -7.498891     -4.379255      4.012902
  C      -7.743894     -2.941805      3.751941
  O      -8.865957     -2.438193      3.893647
  C      -6.578951     -2.159876      3.289099
  O      -5.444430     -2.582840      2.972208
  Br     -6.896825     -0.277130      3.102652
  N      -6.239565     -4.857396      3.981935
  C      -2.532332     -5.121782      5.684644
  C      -1.715884     -5.779527      6.623291
  C      -2.244852     -5.959835      7.895006
  C      -3.554950     -5.559392      8.167788
  C      -4.331688     -4.945039      7.175407
  C      -5.785594     -4.748266      7.529767
  O      -6.330420     -5.546242      8.278886
  C      -6.526920     -3.520727      7.020062
  O      -6.051992     -2.619693      6.367152
  Br     -8.379647     -3.478076      7.578161
  N      -3.805556     -4.677053      5.965527
  H      -3.645431     -3.946601     -0.964920
  H      -2.514833     -1.770253     -1.446876
  H      -1.641989     -0.389630      0.440203
  H      -6.726562     -8.099071      4.821122
  H      -9.071019     -7.268457      4.858495
  H      -9.567813     -4.857833      4.304229
  H      -0.712604     -6.105938      6.354589
  H      -1.649370     -6.435889      8.674919
  H      -4.006481     -5.738010      9.141679
  N      -3.699322     -2.401596      4.887907
  H      -3.720778     -1.583568      4.277905
  H      -2.765890     -2.488284      5.296764
  H      -4.415819     -2.279057      5.616758
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.604629009254
  N      -4.108958     -4.758242      1.694680
  C      -4.090895     -6.025740      1.013024
  C      -2.694213     -6.704386      1.132911
  N      -2.321689     -7.045996      2.479607
  C      -3.099402     -8.056778      3.152290
  C      -3.892558     -7.499344      4.343378
  N      -4.620778     -6.313515      3.980779
  Mo     -4.119933     -4.222461      3.745818
  N      -2.299061     -4.712787      4.405100
  C      -1.135671     -5.095339      3.640860
  C      -1.123475     -6.562568      3.112254
  H      -0.222377     -4.947078      4.242761
  H      -1.068789     -4.407107      2.789164
  H      -0.901180     -7.238916      3.951534
  H      -0.261847     -6.620803      2.421890
  H      -4.574238     -8.272909      4.729759
  H      -3.189149     -7.276181      5.165126
  H      -3.795552     -8.497833      2.424880
  H      -2.453784     -8.875148      3.522257
  H      -4.320293     -5.899511     -0.058089
  H      -4.865360     -6.675733      1.437729
  H      -1.932825     -6.029912      0.713832
  H      -2.721550     -7.606585      0.490272
  C      -3.447993     -3.699535      1.186223
  C      -3.263488     -3.316077     -0.164536
  C      -2.641674     -2.108245     -0.420371
  C      -2.168570     -1.318916      0.642812
  C      -2.304268     -1.786345      1.949598
  C      -1.496312     -1.167640      3.029238
  O      -1.112838     -1.764122      4.025622
  C      -1.154405      0.324856      2.845569
  O      -1.943900      1.147265      2.487257
  Br      0.666514      0.755201      3.403118
  N      -2.950703     -2.952539      2.205198
  C      -5.937658     -6.154488      4.228646
  C      -6.951499     -7.060887      4.593091
  C      -8.259466     -6.581999      4.621904
  C      -8.552240     -5.246884      4.322196
  C      -7.499062     -4.378001      4.021755
  C      -7.740131     -2.938061      3.769756
  O      -8.856579     -2.427936      3.929953
  C      -6.575790     -2.163901      3.291090
  O      -5.459100     -2.602084      2.935447
  Br     -6.868644     -0.271059      3.148810
  N      -6.240734     -4.858704      3.986107
  C      -2.538280     -5.118702      5.683560
  C      -1.723231     -5.779057      6.622767
  C      -2.253158     -5.963961      7.892415
  C      -3.565367     -5.566422      8.163627
  C      -4.339589     -4.950475      7.171279
  C      -5.793655     -4.755806      7.525865
  O      -6.341786     -5.557340      8.267088
  C      -6.533923     -3.520361      7.027297
  O      -6.056201     -2.614331      6.385211
  Br     -8.387762     -3.479364      7.581338
  N      -3.813273     -4.676244      5.962286
  H      -3.641262     -3.942415     -0.971488
  H      -2.511780     -1.764768     -1.447165
  H      -1.641216     -0.388224      0.444680
  H      -6.726594     -8.097522      4.837026
  H      -9.070829     -7.264121      4.880202
  H      -9.567872     -4.856396      4.321218
  H      -0.718898     -6.103039      6.355003
  H      -1.658256     -6.442099      8.671428
  H      -4.019834     -5.747797      9.135597
  N      -3.721385     -2.398505      4.874088
  H      -3.744946     -1.581876      4.261918
  H      -2.787017     -2.479177      5.282419
  H      -4.436243     -2.275836      5.604164
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.604913552412
  N      -4.106147     -4.762313      1.684875
  C      -4.077607     -6.030529      1.004374
  C      -2.678919     -6.701552      1.134840
  N      -2.316490     -7.037499      2.486136
  C      -3.093339     -8.053020      3.152121
  C      -3.898364     -7.502759      4.338211
  N      -4.626693     -6.317782      3.973222
  Mo     -4.122126     -4.226562      3.736364
  N      -2.300019     -4.703607      4.406552
  C      -1.133510     -5.085591      3.645640
  C      -1.120243     -6.554103      3.121497
  H      -0.222120     -4.936155      4.250099
  H      -1.064465     -4.398595      2.793301
  H      -0.902393     -7.226610      3.965111
  H      -0.254996     -6.616702      2.435879
  H      -4.580739     -8.280924      4.714259
  H      -3.204184     -7.281331      5.168898
  H      -3.782099     -8.496066      2.418840
  H      -2.447831     -8.870318      3.524958
  H      -4.301882     -5.907288     -0.068221
  H      -4.851353     -6.684014      1.425205
  H      -1.917574     -6.024321      0.720267
  H      -2.696504     -7.605044      0.493513
  C      -3.444870     -3.702089      1.179883
  C      -3.258981     -3.315258     -0.169788
  C      -2.638314     -2.106308     -0.423107
  C      -2.167216     -1.319036      0.642364
  C      -2.304099     -1.789062      1.948193
  C      -1.501930     -1.167385      3.029915
  O      -1.129574     -1.755132      4.035710
  C      -1.147887      0.318878      2.835834
  O      -1.938913      1.150714      2.504263
  Br      0.697132      0.729303      3.330256
  N      -2.948924     -2.956705      2.201315
  C      -5.941256     -6.154207      4.230850
  C      -6.954329     -7.056782      4.606117
  C      -8.261354     -6.575131      4.638791
  C      -8.552493     -5.240671      4.335118
  C      -7.499424     -4.373613      4.029512
  C      -7.737044     -2.932273      3.781987
  O      -8.845646     -2.414037      3.964575
  C      -6.572887     -2.167882      3.286081
  O      -5.475264     -2.621603      2.894735
  Br     -6.837846     -0.265324      3.185573
  N      -6.241889     -4.856941      3.990400
  C      -2.542099     -5.115489      5.681384
  C      -1.728223     -5.779161      6.619875
  C      -2.258834     -5.972047      7.887130
  C      -3.573397     -5.579930      8.157633
  C      -4.345435     -4.960667      7.166799
  C      -5.799495     -4.768988      7.522629
  O      -6.351316     -5.575524      8.253415
  C      -6.538271     -3.522527      7.040117
  O      -6.056785     -2.609200      6.413987
  Br     -8.393482     -3.484763      7.589787
  N      -3.819394     -4.676649      5.959078
  H      -3.636905     -3.939370     -0.978390
  H      -2.508454     -1.760655     -1.449112
  H      -1.640852     -0.387043      0.447238
  H      -6.730091     -8.092546      4.854116
  H      -9.073362     -7.254229      4.902751
  H      -9.568441     -4.850851      4.336994
  H      -0.722438     -6.098966      6.352467
  H      -1.663491     -6.452985      8.664021
  H      -4.031024     -5.766676      9.127081
  N      -3.744930     -2.394466      4.861106
  H      -3.769496     -1.578978      4.247184
  H      -2.809016     -2.472351      5.266640
  H      -4.456635     -2.271513      5.593673
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.605184855331
  N      -4.102968     -4.765952      1.674757
  C      -4.064186     -6.034800      0.995463
  C      -2.663858     -6.698077      1.136835
  N      -2.312951     -7.026871      2.493122
  C      -3.087489     -8.048037      3.152745
  C      -3.904220     -7.504685      4.333848
  N      -4.633846     -6.321100      3.966563
  Mo     -4.124135     -4.231273      3.726637
  N      -2.300380     -4.694069      4.406518
  C      -1.130761     -5.075935      3.649408
  C      -1.117210     -6.545996      3.131165
  H      -0.221779     -4.923538      4.256702
  H      -1.059847     -4.391312      2.795369
  H      -0.906394     -7.214537      3.979678
  H      -0.248004     -6.615145      2.451039
  H      -4.586970     -8.287137      4.700339
  H      -3.218327     -7.284725      5.172127
  H      -3.769686     -8.493994      2.414969
  H      -2.440185     -8.863113      3.527241
  H      -4.282990     -5.913404     -0.078547
  H      -4.837415     -6.691658      1.412121
  H      -1.902770     -6.017273      0.727675
  H      -2.670312     -7.602996      0.497261
  C      -3.441466     -3.704148      1.173497
  C      -3.252827     -3.314286     -0.174582
  C      -2.633518     -2.103685     -0.425029
  C      -2.165592     -1.318585      0.643154
  C      -2.304979     -1.791531      1.948015
  C      -1.506977     -1.168853      3.031991
  O      -1.145463     -1.749843      4.045470
  C      -1.139062      0.311840      2.830935
  O      -1.931039      1.155052      2.532978
  Br      0.729444      0.695094      3.255955
  N      -2.949202     -2.959568      2.197776
  C      -5.946000     -6.153296      4.233645
  C      -6.958320     -7.052679      4.619419
  C      -8.264085     -6.567583      4.658545
  C      -8.553797     -5.232995      4.352939
  C      -7.501248     -4.368404      4.040243
  C      -7.734154     -2.924345      3.796256
  O      -8.834570     -2.397896      3.998867
  C      -6.571678     -2.171476      3.275975
  O      -5.494125     -2.641189      2.851951
  Br     -6.810879     -0.261228      3.202106
  N      -6.245173     -4.854822      3.994851
  C      -2.544121     -5.110645      5.679453
  C      -1.730690     -5.776525      6.616209
  C      -2.262816     -5.978282      7.881309
  C      -3.579355     -5.593307      8.150871
  C      -4.350396     -4.970899      7.161653
  C      -5.805442     -4.784729      7.516784
  O      -6.359892     -5.599116      8.234637
  C      -6.543402     -3.526985      7.052114
  O      -6.058812     -2.605977      6.442229
  Br     -8.398774     -3.495875      7.600007
  N      -3.823906     -4.676213      5.956420
  H      -3.628853     -3.937219     -0.984990
  H      -2.502721     -1.755972     -1.450123
  H      -1.640136     -0.385356      0.451131
  H      -6.734577     -8.087769      4.870510
  H      -9.076392     -7.243658      4.929107
  H      -9.569611     -4.842695      4.359992
  H      -0.723566     -6.092059      6.348854
  H      -1.666697     -6.461009      8.656474
  H      -4.038991     -5.786895      9.118038
  N      -3.771473     -2.391535      4.845781
  H      -3.799899     -1.577896      4.229543
  H      -2.833267     -2.468259      5.246322
  H      -4.479291     -2.269876      5.581805
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.605459447290
  N      -4.095925     -4.771083      1.665974
  C      -4.047144     -6.041068      0.989119
  C      -2.646057     -6.697379      1.143805
  N      -2.310146     -7.017961      2.505990
  C      -3.084820     -8.043174      3.159200
  C      -3.917203     -7.505764      4.332326
  N      -4.645634     -6.322756      3.960545
  Mo     -4.122483     -4.234484      3.716029
  N      -2.295913     -4.682638      4.404926
  C      -1.124294     -5.067602      3.650782
  C      -1.114156     -6.541560      3.146962
  H      -0.216583     -4.910456      4.258765
  H      -1.052222     -4.388856      2.792244
  H      -0.916403     -7.201658      4.005057
  H      -0.239078     -6.625564      2.475803
  H      -4.602751     -8.292303      4.685080
  H      -3.242961     -7.289428      5.181227
  H      -3.758561     -8.493068      2.415872
  H      -2.437110     -8.855811      3.538012
  H      -4.259068     -5.921910     -0.086581
  H      -4.820639     -6.700698      1.400953
  H      -1.884267     -6.013411      0.741323
  H      -2.640655     -7.604082      0.506653
  C      -3.434784     -3.707557      1.166469
  C      -3.244391     -3.316138     -0.180063
  C      -2.627170     -2.103566     -0.429449
  C      -2.164056     -1.318634      0.640042
  C      -2.306697     -1.791918      1.944887
  C      -1.520956     -1.160889      3.032748
  O      -1.172189     -1.731963      4.056857
  C      -1.146719      0.314467      2.825129
  O      -1.936064      1.163683      2.537889
  Br      0.733292      0.684422      3.218964
  N      -2.948076     -2.961583      2.192799
  C      -5.953081     -6.145895      4.237452
  C      -6.968357     -7.039413      4.633334
  C      -8.271262     -6.550042      4.677470
  C      -8.556667     -5.216118      4.367279
  C      -7.503147     -4.356798      4.048120
  C      -7.733841     -2.913347      3.799288
  O      -8.825308     -2.378741      4.019662
  C      -6.574578     -2.174727      3.249860
  O      -5.513949     -2.658198      2.803145
  Br     -6.795108     -0.257597      3.189991
  N      -6.247309     -4.844992      4.000210
  C      -2.541166     -5.108027      5.674865
  C      -1.727426     -5.778856      6.606988
  C      -2.259842     -5.996596      7.869377
  C      -3.578481     -5.622240      8.140173
  C      -4.348841     -4.991174      7.156148
  C      -5.803127     -4.808858      7.514644
  O      -6.362435     -5.631687      8.216191
  C      -6.537397     -3.533102      7.076274
  O      -6.045052     -2.600794      6.494319
  Br     -8.393488     -3.509268      7.620278
  N      -3.823462     -4.679196      5.954276
  H      -3.618604     -3.938940     -0.991416
  H      -2.495674     -1.755407     -1.454232
  H      -1.641017     -0.383370      0.450621
  H      -6.747105     -8.074391      4.887110
  H      -9.085247     -7.221548      4.954174
  H      -9.572169     -4.824771      4.376485
  H      -0.718254     -6.086718      6.338457
  H      -1.661402     -6.483921      8.639847
  H      -4.039860     -5.827528      9.104144
  N      -3.797725     -2.386998      4.833404
  H      -3.827524     -1.573663      4.216911
  H      -2.856191     -2.467317      5.225411
  H      -4.498492     -2.266182      5.575528
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.605720682879
  N      -4.090523     -4.774308      1.656752
  C      -4.034243     -6.044615      0.980179
  C      -2.632649     -6.694167      1.145888
  N      -2.309717     -7.005718      2.513249
  C      -3.081187     -8.037747      3.160337
  C      -3.923422     -7.506761      4.329387
  N      -4.654273     -6.325046      3.955991
  Mo     -4.122527     -4.240635      3.706647
  N      -2.294165     -4.674784      4.403922
  C      -1.120002     -5.061282      3.654381
  C      -1.111366     -6.536694      3.156970
  H      -0.214602     -4.899708      4.264673
  H      -1.046549     -4.386337      2.792739
  H      -0.923811     -7.194899      4.018577
  H      -0.233099     -6.629159      2.490981
  H      -4.609173     -8.296571      4.674269
  H      -3.254628     -7.290989      5.182414
  H      -3.749824     -8.490550      2.414034
  H      -2.429193     -8.846696      3.539203
  H      -4.240113     -5.924834     -0.096682
  H      -4.808496     -6.706093      1.387647
  H      -1.871442     -6.005617      0.749912
  H      -2.614471     -7.602716      0.511526
  C      -3.429360     -3.709263      1.161145
  C      -3.233278     -3.316041     -0.183439
  C      -2.618651     -2.100852     -0.429100
  C      -2.162491     -1.316379      0.643389
  C      -2.310061     -1.792095      1.947168
  C      -1.528144     -1.160594      3.036782
  O      -1.192022     -1.724595      4.068848
  C      -1.139099      0.311622      2.824732
  O      -1.927326      1.172893      2.573873
  Br      0.758583      0.647265      3.152949
  N      -2.951025     -2.962333      2.190836
  C      -5.958793     -6.142920      4.241734
  C      -6.974270     -7.033515      4.647246
  C      -8.275535     -6.541086      4.699678
  C      -8.560888     -5.206078      4.388568
  C      -7.507562     -4.351031      4.060168
  C      -7.732797     -2.904678      3.806974
  O      -8.813534     -2.359546      4.049642
  C      -6.577312     -2.177901      3.227922
  O      -5.535838     -2.676071      2.757920
  Br     -6.780500     -0.256300      3.174049
  N      -6.253370     -4.841794      4.004981
  C      -2.540609     -5.103145      5.673569
  C      -1.725744     -5.776178      6.601958
  C      -2.260337     -6.004291      7.862567
  C      -3.579910     -5.637113      8.132590
  C      -4.350747     -5.001054      7.150914
  C      -5.806015     -4.825195      7.508502
  O      -6.366714     -5.658215      8.195474
  C      -6.539616     -3.537640      7.090933
  O      -6.043682     -2.597677      6.525981
  Br     -8.392057     -3.522663      7.641435
  N      -3.824299     -4.677586      5.953485
  H      -3.600275     -3.940426     -0.996924
  H      -2.483789     -1.751311     -1.452953
  H      -1.641038     -0.379534      0.456899
  H      -6.753414     -8.068420      4.902039
  H      -9.088745     -7.210326      4.984190
  H      -9.575256     -4.811849      4.403142
  H      -0.715558     -6.080018      6.332933
  H      -1.661552     -6.493535      8.631607
  H      -4.040485     -5.851018      9.095123
  N      -3.827661     -2.386394      4.813851
  H      -3.868079     -1.575084      4.195406
  H      -2.882770     -2.462419      5.198962
  H      -4.523371     -2.270500      5.561375
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.606017814331
  N      -4.079921     -4.779236      1.650251
  C      -4.019043     -6.050405      0.974275
  C      -2.618594     -6.695976      1.152704
  N      -2.310508     -6.998277      2.525678
  C      -3.082879     -8.034733      3.166802
  C      -3.936411     -7.508227      4.329812
  N      -4.665644     -6.325655      3.952925
  Mo     -4.116520     -4.245695      3.697383
  N      -2.286624     -4.666744      4.402409
  C      -1.112340     -5.059493      3.655965
  C      -1.108978     -6.538235      3.171890
  H      -0.206629     -4.892777      4.264538
  H      -1.039130     -4.391911      2.788299
  H      -0.934939     -7.192156      4.039288
  H      -0.227366     -6.644751      2.512283
  H      -4.625270     -8.300050      4.663802
  H      -3.274953     -7.294660      5.188698
  H      -3.744799     -8.489862      2.415923
  H      -2.429161     -8.840547      3.549038
  H      -4.217744     -5.930220     -0.103846
  H      -4.796002     -6.711423      1.377307
  H      -1.856548     -6.004437      0.763409
  H      -2.588677     -7.607029      0.522166
  C      -3.419651     -3.712927      1.156206
  C      -3.217251     -3.321255     -0.187255
  C      -2.606814     -2.103097     -0.430743
  C      -2.161697     -1.314626      0.643191
  C      -2.315781     -1.788581      1.946978
  C      -1.547847     -1.148394      3.039968
  O      -1.223501     -1.702288      4.081975
  C      -1.155100      0.323293      2.823748
  O      -1.940720      1.188523      2.579060
  Br      0.746524      0.645669      3.141833
  N      -2.952748     -2.962051      2.188323
  C      -5.965159     -6.132283      4.247224
  C      -6.985187     -7.016923      4.660464
  C      -8.283718     -6.521997      4.718536
  C      -8.566898     -5.186396      4.404579
  C      -7.511088     -4.338691      4.069300
  C      -7.733136     -2.893005      3.806236
  O      -8.804972     -2.338969      4.062792
  C      -6.584774     -2.178873      3.191103
  O      -5.556480     -2.686926      2.710250
  Br     -6.781701     -0.254103      3.132439
  N      -6.257067     -4.830200      4.011319
  C      -2.534647     -5.101811      5.670053
  C      -1.717272     -5.780808      6.592194
  C      -2.252752     -6.026256      7.849874
  C      -3.573706     -5.667706      8.120815
  C      -4.344173     -5.019645      7.145272
  C      -5.797949     -4.846303      7.506371
  O      -6.364152     -5.688960      8.175844
  C      -6.525365     -3.540343      7.117933
  O      -6.017707     -2.588059      6.586972
  Br     -8.377817     -3.534655      7.661864
  N      -3.818231     -4.678711      5.953600
  H      -3.574665     -3.949701     -1.001917
  H      -2.466995     -1.754727     -1.454411
  H      -1.643901     -0.375339      0.458462
  H      -6.766807     -8.052735      4.914588
  H      -9.096959     -7.188490      5.009555
  H      -9.579327     -4.787308      4.421154
  H      -0.705365     -6.077506      6.321901
  H      -1.653363     -6.521458      8.614643
  H      -4.033173     -5.894614      9.080948
  N      -3.856141     -2.384911      4.795734
  H      -3.909020     -1.573552      4.178295
  H      -2.906937     -2.452463      5.172931
  H      -4.544602     -2.276149      5.550920
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.606352991446
  N      -4.067399     -4.783692      1.645310
  C      -4.005177     -6.055217      0.968075
  C      -2.607283     -6.699692      1.159319
  N      -2.314068     -6.991171      2.538262
  C      -3.087491     -8.032805      3.172860
  C      -3.949731     -7.511347      4.331526
  N      -4.676104     -6.326602      3.952064
  Mo     -4.108248     -4.252409      3.689238
  N      -2.278006     -4.662440      4.401430
  C      -1.103860     -5.060959      3.657930
  C      -1.107259     -6.542254      3.184450
  H      -0.197008     -4.890833      4.263900
  H      -1.030998     -4.400013      2.784848
  H      -0.943506     -7.194306      4.055041
  H      -0.225120     -6.661022      2.527605
  H      -4.641760     -8.304577      4.655380
  H      -3.294561     -7.299681      5.195354
  H      -3.743112     -8.488170      2.416758
  H      -2.432671     -8.836418      3.557831
  H      -4.196645     -5.933700     -0.111059
  H      -4.786464     -6.713817      1.366793
  H      -1.843464     -6.007191      0.775076
  H      -2.567562     -7.614166      0.534026
  C      -3.408799     -3.715819      1.153302
  C      -3.197017     -3.326369     -0.189349
  C      -2.590985     -2.105580     -0.429585
  C      -2.159764     -1.311711      0.646112
  C      -2.322715     -1.782539      1.949808
  C      -1.570070     -1.132264      3.045203
  O      -1.259191     -1.672408      4.099175
  C      -1.173920      0.339502      2.820476
  O      -1.956700      1.207103      2.575712
  Br      0.729280      0.652228      3.137059
  N      -2.956490     -2.959819      2.188645
  C      -5.971258     -6.122285      4.252628
  C      -6.995693     -7.001656      4.671229
  C      -8.292277     -6.506052      4.734065
  C      -8.574893     -5.169838      4.417523
  C      -7.516307     -4.329020      4.075475
  C      -7.737408     -2.885257      3.799598
  O      -8.799614     -2.322190      4.071313
  C      -6.596750     -2.179484      3.150931
  O      -5.578913     -2.693580      2.665456
  Br     -6.795128     -0.252840      3.083345
  N      -6.262015     -4.820208      4.015482
  C      -2.527523     -5.102838      5.666791
  C      -1.707612     -5.788853      6.582635
  C      -2.243634     -6.050406      7.837163
  C      -3.566066     -5.697734      8.109857
  C      -4.334946     -5.035913      7.141272
  C      -5.786192     -4.861056      7.507069
  O      -6.359832     -5.711923      8.159308
  C      -6.503512     -3.536598      7.150054
  O      -5.981510     -2.573251      6.654961
  Br     -8.356094     -3.532676      7.687857
  N      -3.809021     -4.679221      5.954937
  H      -3.541923     -3.959557     -1.005695
  H      -2.443709     -1.758821     -1.452853
  H      -1.645414     -0.370179      0.463098
  H      -6.779205     -8.038477      4.923823
  H      -9.104650     -7.171417      5.030147
  H      -9.585179     -4.765632      4.434927
  H      -0.694315     -6.079552      6.311372
  H      -1.644707     -6.553099      8.597352
  H      -4.024055     -5.937128      9.067660
  N      -3.883440     -2.385746      4.776447
  H      -3.951912     -1.573774      4.161084
  H      -2.930420     -2.436466      5.148306
  H      -4.565479     -2.285920      5.538931
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.606778536314
  N      -4.053222     -4.786588      1.642543
  C      -3.993812     -6.057861      0.962183
  C      -2.600596     -6.706098      1.165326
  N      -2.321264     -6.986087      2.550359
  C      -3.096356     -8.032682      3.178579
  C      -3.963342     -7.516192      4.335323
  N      -4.684742     -6.327476      3.954901
  Mo     -4.096319     -4.260451      3.683629
  N      -2.267121     -4.662854      4.401145
  C      -1.094363     -5.067143      3.658962
  C      -1.106905     -6.550176      3.192656
  H      -0.184870     -4.896566      4.260809
  H      -1.022014     -4.411686      2.781397
  H      -0.948375     -7.202558      4.063916
  H      -0.227727     -6.679008      2.533791
  H      -4.658731     -8.309904      4.650524
  H      -3.313048     -7.307021      5.203306
  H      -3.747021     -8.485338      2.416842
  H      -2.442133     -8.836304      3.565034
  H      -4.178660     -5.934301     -0.117651
  H      -4.781250     -6.711661      1.357010
  H      -1.833008     -6.016376      0.783421
  H      -2.555581     -7.624859      0.546447
  C      -3.397355     -3.716828      1.153155
  C      -3.172869     -3.330804     -0.189090
  C      -2.571102     -2.107952     -0.425338
  C      -2.155980     -1.307604      0.652454
  C      -2.330096     -1.773808      1.955997
  C      -1.593469     -1.112938      3.053353
  O      -1.293115     -1.638066      4.118469
  C      -1.196047      0.359469      2.817233
  O      -1.976779      1.226839      2.565835
  Br      0.706534      0.670485      3.140081
  N      -2.961965     -2.954770      2.192382
  C      -5.976889     -6.113291      4.257801
  C      -7.005667     -6.988846      4.677449
  C      -8.301350     -6.494639      4.743852
  C      -8.584664     -5.158054      4.426433
  C      -7.523317     -4.322721      4.078652
  C      -7.747542     -2.882215      3.791329
  O      -8.803014     -2.314165      4.072644
  C      -6.615577     -2.177259      3.112864
  O      -5.604022     -2.691409      2.629370
  Br     -6.827839     -0.250321      3.032991
  N      -6.268159     -4.812103      4.017295
  C      -2.517139     -5.106157      5.664518
  C      -1.694946     -5.799368      6.575222
  C      -2.231214     -6.074249      7.826367
  C      -3.555369     -5.724300      8.101531
  C      -4.320966     -5.048538      7.140028
  C      -5.768937     -4.866366      7.510754
  O      -6.351637     -5.720035      8.151597
  C      -6.473405     -3.527632      7.176785
  O      -5.936343     -2.557859      6.710708
  Br     -8.328592     -3.516175      7.703282
  N      -3.794631     -4.679469      5.957816
  H      -3.503089     -3.969191     -1.007402
  H      -2.413627     -1.763326     -1.447932
  H      -1.644445     -0.364252      0.471053
  H      -6.790494     -8.026824      4.927404
  H      -9.112175     -7.160792      5.042449
  H      -9.592930     -4.749149      4.444613
  H      -0.680689     -6.085991      6.303433
  H      -1.633692     -6.585008      8.582217
  H      -4.012236     -5.974035      9.057196
  N      -3.907193     -2.389200      4.759354
  H      -3.993234     -1.575701      4.147631
  H      -2.951870     -2.414127      5.130307
  H      -4.584874     -2.300868      5.527530
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.607381724880
  N      -4.038445     -4.788038      1.641237
  C      -3.984291     -6.059096      0.958180
  C      -2.597436     -6.714642      1.172356
  N      -2.330545     -6.982726      2.563522
  C      -3.107824     -8.032928      3.186591
  C      -3.977300     -7.520930      4.342733
  N      -4.691773     -6.327220      3.962351
  Mo     -4.080755     -4.267748      3.680266
  N      -2.253330     -4.665394      4.401810
  C      -1.083395     -5.074820      3.658578
  C      -1.107308     -6.559329      3.197402
  H      -0.169956     -4.906809      4.255043
  H      -1.011707     -4.423534      2.777667
  H      -0.948185     -7.211853      4.068598
  H      -0.234090     -6.696689      2.532473
  H      -4.675853     -8.314780      4.650385
  H      -3.331734     -7.315396      5.215392
  H      -3.754482     -8.481227      2.419143
  H      -2.456325     -8.838772      3.573863
  H      -4.163725     -5.934785     -0.122239
  H      -4.778498     -6.706656      1.350288
  H      -1.824056     -6.031730      0.789768
  H      -2.551983     -7.638406      0.560907
  C      -3.386619     -3.716277      1.154175
  C      -3.148805     -3.335059     -0.188195
  C      -2.550934     -2.110685     -0.421292
  C      -2.151397     -1.303691      0.658313
  C      -2.336412     -1.764508      1.961883
  C      -1.615217     -1.094632      3.061599
  O      -1.321255     -1.606570      4.135237
  C      -1.219635      0.378090      2.815078
  O      -1.999091      1.242780      2.551739
  Br      0.681130      0.697517      3.149665
  N      -2.966901     -2.948214      2.196970
  C      -5.982488     -6.104275      4.263125
  C      -7.015802     -6.977297      4.679626
  C      -8.311795     -6.486396      4.745927
  C      -8.596116     -5.150593      4.427268
  C      -7.532494     -4.318377      4.075963
  C      -7.766264     -2.882831      3.777994
  O      -8.818444     -2.315027      4.063152
  C      -6.641106     -2.169586      3.079292
  O      -5.634249     -2.679889      2.599995
  Br     -6.874239     -0.242228      2.994885
  N      -6.275238     -4.804069      4.016798
  C      -2.502580     -5.109443      5.663354
  C      -1.679281     -5.810471      6.570379
  C      -2.215427     -6.097070      7.817363
  C      -3.542126     -5.749292      8.095132
  C      -4.302386     -5.060106      7.140876
  C      -5.747361     -4.868667      7.514586
  O      -6.342331     -5.723348      8.142627
  C      -6.435004     -3.515841      7.205462
  O      -5.879613     -2.538513      6.777973
  Br     -8.299171     -3.493784      7.701060
  N      -3.775301     -4.679528      5.961743
  H      -3.465606     -3.978298     -1.007895
  H      -2.382765     -1.768466     -1.443039
  H      -1.642030     -0.359008      0.478013
  H      -6.801538     -8.015961      4.928257
  H      -9.121143     -7.154600      5.043808
  H      -9.603443     -4.739567      4.443923
  H      -0.664417     -6.094393      6.298087
  H      -1.619702     -6.616299      8.568745
  H      -3.999865     -6.008426      9.047778
  N      -3.926123     -2.392508      4.744832
  H      -4.025641     -1.576943      4.137086
  H      -2.971776     -2.387414      5.121594
  H      -4.603473     -2.315533      5.514868
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.608099652991
  N      -4.024928     -4.787365      1.642187
  C      -3.978222     -6.058243      0.957747
  C      -2.598954     -6.724183      1.180124
  N      -2.341715     -6.981427      2.576921
  C      -3.121312     -8.032888      3.197235
  C      -3.990511     -7.523819      4.354254
  N      -4.696693     -6.324770      3.974816
  Mo     -4.061754     -4.274244      3.680752
  N      -2.236206     -4.670697      4.403504
  C      -1.070506     -5.083299      3.655832
  C      -1.108799     -6.569250      3.198005
  H      -0.152223     -4.921445      4.246272
  H      -0.999495     -4.433997      2.773423
  H      -0.944091     -7.219833      4.069948
  H      -0.243821     -6.714942      2.524295
  H      -4.691788     -8.317279      4.656629
  H      -3.349035     -7.323179      5.231738
  H      -3.766579     -8.475532      2.425483
  H      -2.474513     -8.843513      3.583352
  H      -4.154996     -5.934712     -0.123026
  H      -4.778571     -6.699007      1.349374
  H      -1.818028     -6.051945      0.793954
  H      -2.558640     -7.652934      0.576087
  C      -3.377377     -3.713867      1.157409
  C      -3.126489     -3.338573     -0.185387
  C      -2.531307     -2.113575     -0.417540
  C      -2.145403     -1.300637      0.663127
  C      -2.340009     -1.755857      1.967120
  C      -1.631842     -1.077495      3.068814
  O      -1.341048     -1.577568      4.148762
  C      -1.241766      0.393988      2.811739
  O      -2.021874      1.253055      2.533544
  Br      0.656905      0.733725      3.155952
  N      -2.969690     -2.940702      2.203130
  C      -5.988599     -6.096389      4.267359
  C      -7.026512     -6.969794      4.673548
  C      -8.324145     -6.483823      4.735929
  C      -8.609201     -5.149699      4.417361
  C      -7.544627     -4.316829      4.065790
  C      -7.796357     -2.887220      3.759468
  O      -8.850736     -2.327960      4.039812
  C      -6.675618     -2.153321      3.051765
  O      -5.672075     -2.656594      2.578781
  Br     -6.936806     -0.225543      2.973566
  N      -6.284312     -4.796647      4.012872
  C      -2.483009     -5.113370      5.664247
  C      -1.660917     -5.821828      6.569311
  C      -2.196654     -6.117482      7.812013
  C      -3.525985     -5.771088      8.093175
  C      -4.279454     -5.070610      7.145836
  C      -5.722347     -4.867758      7.519202
  O      -6.332462     -5.720538      8.134277
  C      -6.389140     -3.502621      7.231697
  O      -5.813027     -2.519660      6.847124
  Br     -8.267324     -3.462521      7.680628
  N      -3.751322     -4.681124      5.967611
  H      -3.433066     -3.985918     -1.005572
  H      -2.353222     -1.774074     -1.438414
  H      -1.638041     -0.354835      0.483296
  H      -6.812918     -8.008861      4.921360
  H      -9.132478     -7.155413      5.028498
  H      -9.617344     -4.740727      4.431033
  H      -0.645905     -6.104565      6.296177
  H      -1.602374     -6.644369      8.559074
  H      -3.986990     -6.037526      9.042115
  N      -3.935709     -2.396291      4.738485
  H      -4.044459     -1.577656      4.135496
  H      -2.985394     -2.360409      5.125489
  H      -4.614659     -2.329734      5.508137
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.608843111537
  N      -4.014138     -4.784421      1.644368
  C      -3.976293     -6.055349      0.960021
  C      -2.604897     -6.733162      1.187360
  N      -2.353976     -6.981471      2.588616
  C      -3.135312     -8.031756      3.208884
  C      -4.001635     -7.522934      4.367785
  N      -4.699428     -6.318817      3.990003
  Mo     -4.040922     -4.280706      3.684858
  N      -2.216549     -4.677071      4.406260
  C      -1.056520     -5.093820      3.651927
  C      -1.111439     -6.580716      3.196021
  H      -0.133336     -4.940352      4.236756
  H      -0.985604     -4.445091      2.769129
  H      -0.940528     -7.228255      4.069377
  H      -0.254816     -6.735184      2.513687
  H      -4.705390     -8.315131      4.667831
  H      -3.362309     -7.328160      5.248848
  H      -3.782866     -8.469002      2.435856
  H      -2.493327     -8.848245      3.591353
  H      -4.152637     -5.933056     -0.120979
  H      -4.781967     -6.689403      1.352472
  H      -1.815705     -6.073361      0.796556
  H      -2.573314     -7.666441      0.590038
  C      -3.368073     -3.710353      1.161959
  C      -3.104650     -3.341371     -0.180831
  C      -2.510583     -2.116352     -0.413983
  C      -2.136511     -1.298361      0.667179
  C      -2.339800     -1.748668      1.971778
  C      -1.640487     -1.061241      3.074187
  O      -1.350220     -1.550569      4.158513
  C      -1.258107      0.408050      2.806236
  O      -2.043663      1.260807      2.524787
  Br      0.641802      0.769445      3.135939
  N      -2.969216     -2.933001      2.209972
  C      -5.994818     -6.088628      4.270878
  C      -7.037181     -6.964606      4.661240
  C      -8.336739     -6.482801      4.718962
  C      -8.621061     -5.149843      4.403962
  C      -7.556486     -4.314250      4.054686
  C      -7.828835     -2.888668      3.746387
  O      -8.887078     -2.342087      4.022062
  C      -6.711474     -2.128524      3.036976
  O      -5.713133     -2.625808      2.565738
  Br     -6.997604     -0.199836      2.977716
  N      -6.293568     -4.788257      4.008298
  C      -2.460275     -5.117011      5.668183
  C      -1.640576     -5.830239      6.572493
  C      -2.175655     -6.130264      7.812558
  C      -3.506275     -5.784140      8.097180
  C      -4.255033     -5.077817      7.154327
  C      -5.698536     -4.869597      7.523694
  O      -6.315323     -5.718522      8.136579
  C      -6.358895     -3.504980      7.235137
  O      -5.777306     -2.520457      6.863498
  Br     -8.247220     -3.455655      7.653746
  N      -3.725628     -4.682476      5.975777
  H      -3.403406     -3.992681     -1.000717
  H      -2.323433     -1.780039     -1.434178
  H      -1.631301     -0.351355      0.487281
  H      -6.824778     -8.004523      4.906720
  H      -9.144991     -7.157909      5.003226
  H      -9.630812     -4.744657      4.416554
  H      -0.625884     -6.113313      6.297942
  H      -1.581656     -6.661501      8.556775
  H      -3.970785     -6.054725      9.043228
  N      -3.940786     -2.400025      4.737255
  H      -4.061472     -1.580683      4.136713
  H      -2.994373     -2.336041      5.131175
  H      -4.619680     -2.343370      5.507309
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.609697088448
  N      -4.003392     -4.782546      1.646253
  C      -3.973978     -6.054717      0.964595
  C      -2.609759     -6.742210      1.197765
  N      -2.365117     -6.979666      2.603077
  C      -3.147847     -8.027353      3.225616
  C      -4.013784     -7.516073      4.384038
  N      -4.703978     -6.307903      4.005982
  Mo     -4.020129     -4.284630      3.688064
  N      -2.195144     -4.678415      4.408085
  C      -1.041234     -5.103219      3.648483
  C      -1.113173     -6.591549      3.198939
  H      -0.113866     -4.955704      4.228218
  H      -0.970203     -4.457365      2.763440
  H      -0.941114     -7.234543      4.075497
  H      -0.263158     -6.758457      2.511240
  H      -4.720746     -8.306438      4.681496
  H      -3.376657     -7.326975      5.268055
  H      -3.797886     -8.463213      2.453608
  H      -2.508649     -8.846908      3.606152
  H      -4.149063     -5.934335     -0.116926
  H      -4.784733     -6.682204      1.357557
  H      -1.813303     -6.093403      0.803332
  H      -2.585066     -7.680692      0.608476
  C      -3.357270     -3.708880      1.163608
  C      -3.084713     -3.346789     -0.178839
  C      -2.491541     -2.121360     -0.414765
  C      -2.127508     -1.297724      0.665616
  C      -2.338641     -1.742822      1.971193
  C      -1.648729     -1.046366      3.075205
  O      -1.360466     -1.528810      4.162739
  C      -1.272835      0.421578      2.802619
  O      -2.063275      1.269840      2.521552
  Br      0.627632      0.796193      3.121138
  N      -2.966322     -2.926121      2.212043
  C      -6.001618     -6.074500      4.275176
  C      -7.049975     -6.951349      4.650329
  C      -8.350254     -6.472410      4.703147
  C      -8.631805     -5.139834      4.391576
  C      -7.566344     -4.303740      4.045936
  C      -7.856748     -2.880929      3.735504
  O      -8.918562     -2.345739      4.007672
  C      -6.744690     -2.102434      3.019709
  O      -5.752521     -2.596805      2.546168
  Br     -7.046433     -0.172290      2.981338
  N      -6.300812     -4.772359      4.005996
  C      -2.436204     -5.116258      5.671935
  C      -1.617181     -5.833662      6.573288
  C      -2.151215     -6.140909      7.811299
  C      -3.482753     -5.800259      8.097443
  C      -4.230388     -5.088397      7.159215
  C      -5.676847     -4.889370      7.522926
  O      -6.292995     -5.745612      8.125612
  C      -6.342989     -3.525328      7.245696
  O      -5.764669     -2.529985      6.900402
  Br     -8.239225     -3.494823      7.637069
  N      -3.700422     -4.681064      5.983788
  H      -3.376819     -4.003137     -0.997155
  H      -2.297023     -1.789450     -1.434953
  H      -1.624521     -0.349729      0.484478
  H      -6.839654     -7.992508      4.892825
  H      -9.159353     -7.149673      4.979594
  H      -9.642508     -4.736787      4.402940
  H      -0.602640     -6.115175      6.296112
  H      -1.556153     -6.675813      8.552106
  H      -3.949618     -6.079253      9.039915
  N      -3.949930     -2.399551      4.729689
  H      -4.084354     -1.584019      4.126615
  H      -3.004743     -2.316167      5.123768
  H      -4.626859     -2.349708      5.501810
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.610944156240
  N      -4.005738     -4.776742      1.655159
  C      -3.987989     -6.050943      0.982921
  C      -2.627888     -6.747660      1.208483
  N      -2.374793     -6.981241      2.612915
  C      -3.156312     -8.017745      3.248484
  C      -4.018341     -7.494033      4.406668
  N      -4.703530     -6.284288      4.028543
  Mo     -4.000049     -4.284501      3.703485
  N      -2.168811     -4.679608      4.412533
  C      -1.022815     -5.111446      3.642689
  C      -1.114852     -6.600280      3.197620
  H      -0.092947     -4.973338      4.220814
  H      -0.950092     -4.463455      2.759369
  H      -0.941856     -7.232923      4.081258
  H      -0.269784     -6.781501      2.507308
  H      -4.727790     -8.280149      4.709384
  H      -3.378621     -7.311966      5.289742
  H      -3.819166     -8.457873      2.488825
  H      -2.517906     -8.839801      3.622729
  H      -4.170032     -5.934208     -0.098415
  H      -4.798354     -6.675084      1.381793
  H      -1.825676     -6.111510      0.805610
  H      -2.619688     -7.690055      0.625777
  C      -3.354539     -3.707179      1.165797
  C      -3.084929     -3.350794     -0.176139
  C      -2.487080     -2.127331     -0.424678
  C      -2.117548     -1.302523      0.650436
  C      -2.327194     -1.746466      1.957972
  C      -1.631558     -1.045017      3.062784
  O      -1.341026     -1.535935      4.144339
  C      -1.265386      0.419182      2.800352
  O      -2.067062      1.262073      2.534075
  Br      0.635984      0.807228      3.090541
  N      -2.954281     -2.921900      2.206493
  C      -6.008893     -6.060642      4.273741
  C      -7.061059     -6.946435      4.614787
  C      -8.362675     -6.468416      4.654288
  C      -8.635710     -5.133232      4.355526
  C      -7.571843     -4.289046      4.028909
  C      -7.887636     -2.861103      3.734104
  O      -8.962395     -2.352457      3.996977
  C      -6.776796     -2.051827      3.041050
  O      -5.790811     -2.546122      2.549978
  Br     -7.080472     -0.121060      3.056647
  N      -6.304671     -4.752158      4.001092
  C      -2.406555     -5.112895      5.682524
  C      -1.591229     -5.825304      6.583021
  C      -2.121737     -6.127101      7.826116
  C      -3.448418     -5.790075      8.114421
  C      -4.204601     -5.088958      7.173322
  C      -5.659045     -4.916965      7.526285
  O      -6.248996     -5.777363      8.148098
  C      -6.369761     -3.584306      7.205393
  O      -5.834384     -2.581457      6.819852
  Br     -8.267025     -3.618831      7.603783
  N      -3.676170     -4.680018      5.996885
  H      -3.384765     -4.010467     -0.989170
  H      -2.295336     -1.802287     -1.447274
  H      -1.615452     -0.354699      0.465280
  H      -6.853373     -7.990098      4.848391
  H      -9.176824     -7.147614      4.909891
  H      -9.650252     -4.739440      4.365277
  H      -0.578378     -6.107900      6.300038
  H      -1.520294     -6.655805      8.566412
  H      -3.916951     -6.067669      9.056648
  N      -3.936732     -2.394583      4.747692
  H      -4.078851     -1.589600      4.133141
  H      -2.987776     -2.321810      5.131819
  H      -4.610959     -2.342048      5.521517
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.612032156501
  N      -3.998289     -4.777694      1.660663
  C      -3.988635     -6.052632      0.988622
  C      -2.632975     -6.754311      1.219145
  N      -2.385191     -6.974168      2.626285
  C      -3.166929     -8.009806      3.265212
  C      -4.029761     -7.482133      4.421946
  N      -4.710866     -6.268705      4.042875
  Mo     -3.984310     -4.290311      3.707658
  N      -2.149424     -4.679683      4.411751
  C      -1.008051     -5.122884      3.642247
  C      -1.115536     -6.612077      3.206501
  H      -0.076401     -4.985809      4.217947
  H      -0.934900     -4.479739      2.754852
  H      -0.953939     -7.244392      4.092052
  H      -0.274485     -6.809326      2.515630
  H      -4.744030     -8.264747      4.721909
  H      -3.388751     -7.302772      5.303326
  H      -3.833306     -8.452655      2.509972
  H      -2.525217     -8.829243      3.638572
  H      -4.167085     -5.933694     -0.093137
  H      -4.803981     -6.671180      1.385884
  H      -1.827899     -6.122332      0.815199
  H      -2.625229     -7.702816      0.645988
  C      -3.345990     -3.708949      1.167540
  C      -3.071244     -3.357364     -0.173109
  C      -2.473638     -2.133326     -0.423889
  C      -2.111111     -1.302310      0.648693
  C      -2.328510     -1.741614      1.956974
  C      -1.640256     -1.032119      3.061625
  O      -1.358345     -1.520552      4.147482
  C      -1.274261      0.435016      2.801541
  O      -2.077156      1.277889      2.537108
  Br      0.623956      0.812020      3.100436
  N      -2.955174     -2.916179      2.206765
  C      -6.016174     -6.040530      4.275326
  C      -7.076394     -6.926190      4.598897
  C      -8.376940     -6.451183      4.632542
  C      -8.646879     -5.113124      4.339932
  C      -7.579188     -4.273119      4.022028
  C      -7.903190     -2.845693      3.720219
  O      -8.979532     -2.342414      3.984268
  C      -6.800646     -2.033792      3.016967
  O      -5.818938     -2.524085      2.523227
  Br     -7.112292     -0.106190      3.041959
  N      -6.309085     -4.730176      3.999707
  C      -2.385876     -5.111215      5.685129
  C      -1.564792     -5.823810      6.577433
  C      -2.091053     -6.132357      7.823875
  C      -3.415016     -5.801288      8.114839
  C      -4.180536     -5.097263      7.177427
  C      -5.634342     -4.941144      7.537790
  O      -6.206412     -5.809795      8.166707
  C      -6.371074     -3.618017      7.213570
  O      -5.857104     -2.604974      6.825405
  Br     -8.259550     -3.699255      7.635097
  N      -3.656489     -4.679007      6.005550
  H      -3.363106     -4.023023     -0.984468
  H      -2.277066     -1.814160     -1.447626
  H      -1.610536     -0.353997      0.461733
  H      -6.870658     -7.972561      4.823528
  H      -9.192333     -7.132723      4.878148
  H      -9.659983     -4.715657      4.345581
  H      -0.552795     -6.103726      6.288861
  H      -1.485315     -6.661259      8.560654
  H      -3.876750     -6.086337      9.058328
  N      -3.955563     -2.394765      4.734842
  H      -4.110956     -1.600364      4.110675
  H      -3.003304     -2.320548      5.110267
  H      -4.627685     -2.344471      5.511441
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.613074890778
  N      -4.000071     -4.777731      1.669953
  C      -3.997174     -6.053438      0.997851
  C      -2.644530     -6.759771      1.230582
  N      -2.396224     -6.970577      2.639301
  C      -3.180917     -8.003623      3.283304
  C      -4.040119     -7.471075      4.440958
  N      -4.715097     -6.252860      4.061693
  Mo     -3.970045     -4.297326      3.718868
  N      -2.130735     -4.680146      4.416154
  C      -0.995678     -5.134607      3.645842
  C      -1.118791     -6.622956      3.215777
  H      -0.061117     -5.003548      4.218430
  H      -0.921309     -4.493282      2.756871
  H      -0.966292     -7.257101      4.101478
  H      -0.282552     -6.833227      2.523029
  H      -4.760004     -8.248513      4.740379
  H      -3.396276     -7.293422      5.319936
  H      -3.851441     -8.447331      2.532174
  H      -2.538657     -8.822364      3.656977
  H      -4.173407     -5.934393     -0.084207
  H      -4.816141     -6.667372      1.394969
  H      -1.837592     -6.132510      0.822709
  H      -2.640198     -7.713663      0.665940
  C      -3.345729     -3.711720      1.170862
  C      -3.070226     -3.364380     -0.170837
  C      -2.470053     -2.142398     -0.425738
  C      -2.106677     -1.305201      0.641952
  C      -2.327051     -1.740474      1.950728
  C      -1.645936     -1.025413      3.055585
  O      -1.372209     -1.514290      4.144306
  C      -1.284865      0.446488      2.799717
  O      -2.092257      1.287297      2.540083
  Br      0.609258      0.818684      3.103824
  N      -2.954553     -2.913421      2.204529
  C      -6.023278     -6.022422      4.267941
  C      -7.090427     -6.910316      4.562225
  C      -8.391331     -6.438561      4.581009
  C      -8.657209     -5.095308      4.299900
  C      -7.582620     -4.256865      4.003573
  C      -7.907190     -2.825104      3.709749
  O      -8.990168     -2.330105      3.965396
  C      -6.807559     -2.006000      3.016213
  O      -5.838663     -2.496780      2.502562
  Br     -7.107372     -0.081687      3.081164
  N      -6.310125     -4.710257      3.994132
  C      -2.364339     -5.107498      5.691358
  C      -1.534463     -5.816821      6.577992
  C      -2.051662     -6.124954      7.830534
  C      -3.373343     -5.796910      8.125278
  C      -4.151739     -5.099385      7.187735
  C      -5.603207     -4.963703      7.561703
  O      -6.148716     -5.831692      8.216616
  C      -6.379001     -3.666255      7.209792
  O      -5.898660     -2.649269      6.790191
  Br     -8.256400     -3.799961      7.658946
  N      -3.637735     -4.680320      6.015416
  H      -3.360600     -4.033483     -0.980207
  H      -2.273363     -1.830188     -1.451946
  H      -1.607568     -0.356538      0.452277
  H      -6.886281     -7.959881      4.775178
  H      -9.209641     -7.123698      4.806719
  H      -9.668680     -4.694158      4.298415
  H      -0.523984     -6.095467      6.282746
  H      -1.438946     -6.649166      8.564970
  H      -3.826991     -6.080649      9.073090
  N      -3.971448     -2.393911      4.734961
  H      -4.137487     -1.611622      4.099533
  H      -3.016013     -2.318000      5.101238
  H      -4.643600     -2.346205      5.511743
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.613470834802
  N      -3.998417     -4.772921      1.668282
  C      -4.000976     -6.049196      0.993051
  C      -2.651945     -6.759080      1.233939
  N      -2.408301     -6.955319      2.648335
  C      -3.194689     -7.993231      3.288787
  C      -4.048587     -7.463962      4.451599
  N      -4.715265     -6.240413      4.072607
  Mo     -3.959796     -4.302131      3.718571
  N      -2.115750     -4.672565      4.420433
  C      -0.984590     -5.135629      3.649750
  C      -1.122411     -6.622711      3.217103
  H      -0.045430     -5.013467      4.217706
  H      -0.908869     -4.495773      2.759638
  H      -0.967457     -7.263341      4.097354
  H      -0.295819     -6.837181      2.515092
  H      -4.772641     -8.238857      4.748592
  H      -3.403773     -7.288341      5.330546
  H      -3.866489     -8.431378      2.534823
  H      -2.553730     -8.814895      3.659493
  H      -4.173464     -5.931037     -0.089794
  H      -4.826127     -6.656905      1.388424
  H      -1.841406     -6.137803      0.822894
  H      -2.647998     -7.719963      0.677349
  C      -3.339321     -3.708674      1.170924
  C      -3.052404     -3.363382     -0.171463
  C      -2.447450     -2.143505     -0.421402
  C      -2.085254     -1.306356      0.647352
  C      -2.317886     -1.739968      1.954270
  C      -1.632375     -1.041067      3.061689
  O      -1.382909     -1.532353      4.158381
  C      -1.234858      0.427992      2.803220
  O      -2.035869      1.274932      2.569552
  Br      0.695950      0.769367      3.074600
  N      -2.953822     -2.909838      2.205967
  C      -6.026198     -6.011719      4.265569
  C      -7.087108     -6.911675      4.548155
  C      -8.393928     -6.456400      4.563969
  C      -8.671985     -5.114610      4.288077
  C      -7.601105     -4.267673      3.995423
  C      -7.950508     -2.841386      3.714176
  O      -9.045961     -2.360447      3.984476
  C      -6.861599     -1.998137      3.018993
  O      -5.887340     -2.470201      2.458622
  Br     -7.195654     -0.070486      3.149148
  N      -6.320287     -4.703405      3.987185
  C      -2.351724     -5.094135      5.695069
  C      -1.518627     -5.806039      6.580158
  C      -2.031218     -6.118678      7.831390
  C      -3.353462     -5.789212      8.127951
  C      -4.132533     -5.089343      7.193291
  C      -5.581832     -4.959461      7.574765
  O      -6.123113     -5.829928      8.233682
  C      -6.367370     -3.670583      7.223594
  O      -5.894939     -2.650918      6.810609
  Br     -8.243497     -3.814293      7.669600
  N      -3.622360     -4.666423      6.021232
  H      -3.336315     -4.032353     -0.982906
  H      -2.240945     -1.832799     -1.446933
  H      -1.577515     -0.362325      0.458263
  H      -6.872674     -7.960725      4.754968
  H      -9.206385     -7.152173      4.783430
  H      -9.686299     -4.718209      4.286995
  H      -0.510382     -6.087668      6.281513
  H      -1.419312     -6.648355      8.562650
  H      -3.804343     -6.076471      9.075202
  N      -4.011484     -2.381887      4.703981
  H      -4.196764     -1.608252      4.057280
  H      -3.059381     -2.270908      5.078333
  H      -4.690201     -2.342579      5.476548
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.613843610439
  N      -4.008743     -4.768097      1.679502
  C      -4.016042     -6.042179      1.002652
  C      -2.669923     -6.752092      1.244730
  N      -2.427482     -6.941605      2.662034
  C      -3.219661     -7.981992      3.293633
  C      -4.065618     -7.457869      4.461194
  N      -4.713732     -6.226711      4.080851
  Mo     -3.957190     -4.297862      3.726208
  N      -2.104983     -4.650626      4.426890
  C      -0.980601     -5.121322      3.646837
  C      -1.136906     -6.613137      3.220665
  H      -0.032053     -5.008314      4.200472
  H      -0.909104     -4.486276      2.753487
  H      -0.977575     -7.251207      4.103114
  H      -0.319095     -6.838730      2.511078
  H      -4.798023     -8.228651      4.749515
  H      -3.426853     -7.292142      5.348628
  H      -3.889074     -8.407915      2.530847
  H      -2.589778     -8.812577      3.663807
  H      -4.189925     -5.927482     -0.079227
  H      -4.843618     -6.646487      1.398585
  H      -1.859335     -6.136311      0.827919
  H      -2.671613     -7.714340      0.691896
  C      -3.346151     -3.706832      1.177249
  C      -3.061659     -3.363711     -0.168213
  C      -2.456055     -2.144531     -0.415793
  C      -2.081882     -1.310316      0.650548
  C      -2.313270     -1.745820      1.954136
  C      -1.616488     -1.084391      3.072075
  O      -1.362855     -1.601513      4.143957
  C      -1.200178      0.375690      2.851367
  O      -1.945305      1.265478      2.661383
  Br      0.675647      0.632864      3.107241
  N      -2.956326     -2.910097      2.207035
  C      -6.030767     -5.998714      4.254666
  C      -7.063125     -6.926980      4.521851
  C      -8.378663     -6.487256      4.527993
  C      -8.671168     -5.146398      4.250070
  C      -7.609948     -4.278589      3.964231
  C      -7.971763     -2.860101      3.688840
  O      -9.064649     -2.393140      3.938467
  C      -6.885645     -1.995861      3.016448
  O      -5.938125     -2.449572      2.416897
  Br     -7.195132     -0.079389      3.177698
  N      -6.325128     -4.696382      3.971061
  C      -2.337350     -5.068015      5.696893
  C      -1.494810     -5.774129      6.581245
  C      -1.994858     -6.098578      7.829990
  C      -3.323110     -5.775471      8.138021
  C      -4.103403     -5.076681      7.211028
  C      -5.547799     -4.947299      7.602322
  O      -6.095294     -5.807275      8.267063
  C      -6.333223     -3.666657      7.245518
  O      -5.857548     -2.639558      6.844315
  Br     -8.225312     -3.807859      7.638201
  N      -3.606098     -4.649339      6.029961
  H      -3.348674     -4.028968     -0.979988
  H      -2.250573     -1.833599     -1.440229
  H      -1.563528     -0.372307      0.461755
  H      -6.828263     -7.971842      4.724291
  H      -9.185681     -7.192304      4.736933
  H      -9.690480     -4.764601      4.244243
  H      -0.486362     -6.049944      6.276103
  H      -1.376306     -6.632449      8.552030
  H      -3.772760     -6.067068      9.084144
  N      -4.052102     -2.361944      4.688218
  H      -4.242744     -1.595777      4.030522
  H      -3.108639     -2.221837      5.069210
  H      -4.733995     -2.325817      5.455806
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.601489019233
  N      -4.020487     -4.767813      1.699097
  C      -4.029658     -6.035116      1.016400
  C      -2.684312     -6.742340      1.250492
  N      -2.444210     -6.933997      2.667757
  C      -3.238041     -7.978789      3.289060
  C      -4.080194     -7.460809      4.458541
  N      -4.719728     -6.225735      4.080943
  Mo     -3.964330     -4.299456      3.738299
  N      -2.106601     -4.643142      4.432109
  C      -0.983114     -5.110680      3.644643
  C      -1.149071     -6.606122      3.220458
  H      -0.031469     -4.999665      4.190094
  H      -0.914545     -4.477391      2.750462
  H      -0.988885     -7.243042      4.104159
  H      -0.335834     -6.838489      2.506823
  H      -4.815625     -8.229644      4.739610
  H      -3.446525     -7.301828      5.351339
  H      -3.903490     -8.394860      2.520017
  H      -2.614267     -8.814200      3.655983
  H      -4.207441     -5.914122     -0.062284
  H      -4.855791     -6.641634      1.411472
  H      -1.878960     -6.123064      0.832977
  H      -2.686039     -7.698379      0.694823
  C      -3.357960     -3.707080      1.193306
  C      -3.080090     -3.361391     -0.153951
  C      -2.479537     -2.140811     -0.399677
  C      -2.101219     -1.308238      0.666770
  C      -2.323228     -1.749010      1.967387
  C      -1.614990     -1.105093      3.088867
  O      -1.337168     -1.633946      4.138181
  C      -1.205973      0.354104      2.889172
  O      -2.027091      1.319364      2.742257
  Br      0.747922      0.531066      3.084221
  N      -2.966914     -2.911406      2.218930
  C      -6.042355     -5.993697      4.247113
  C      -7.040326     -6.948898      4.511685
  C      -8.359739     -6.511909      4.514072
  C      -8.659439     -5.169506      4.230330
  C      -7.608911     -4.284621      3.942085
  C      -7.953290     -2.871042      3.644140
  O      -9.023992     -2.395238      3.870066
  C      -6.866893     -2.014679      2.970903
  O      -5.948969     -2.452196      2.397512
  Br     -7.141564     -0.106468      3.094220
  N      -6.330395     -4.697043      3.960513
  C      -2.333243     -5.060194      5.700494
  C      -1.483712     -5.760627      6.581002
  C      -1.975507     -6.091086      7.829945
  C      -3.309164     -5.773874      8.153360
  C      -4.090006     -5.076401      7.233506
  C      -5.532257     -4.934699      7.621281
  O      -6.098760     -5.775613      8.282060
  C      -6.293459     -3.648037      7.255998
  O      -5.792150     -2.626787      6.849412
  Br     -8.203199     -3.743956      7.597754
  N      -3.599433     -4.647123      6.042729
  H      -3.366469     -4.024429     -0.967496
  H      -2.280160     -1.827568     -1.422452
  H      -1.582687     -0.369522      0.481308
  H      -6.788407     -7.988430      4.710983
  H      -9.163875     -7.217521      4.719343
  H      -9.679110     -4.797583      4.218870
  H      -0.474627     -6.031687      6.271448
  H      -1.349281     -6.623631      8.544582
  H      -3.756127     -6.066478      9.101234
  N      -4.066243     -2.364503      4.699117
  H      -4.254428     -1.601698      4.041897
  H      -3.129253     -2.222284      5.077630
  H      -4.742175     -2.327021      5.466743
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.615237298420
  N      -4.018076     -4.768999      1.696571
  C      -4.026828     -6.038900      1.015443
  C      -2.677638     -6.748188      1.247833
  N      -2.429776     -6.938568      2.660674
  C      -3.212179     -7.980993      3.297497
  C      -4.060072     -7.451432      4.463067
  N      -4.723597     -6.223682      4.087150
  Mo     -3.961752     -4.307463      3.743003
  N      -2.103508     -4.659294      4.430498
  C      -0.981880     -5.129311      3.648581
  C      -1.136883     -6.615954      3.220492
  H      -0.037090     -5.015480      4.205086
  H      -0.909255     -4.491532      2.757094
  H      -0.984538     -7.255156      4.102794
  H      -0.318393     -6.843398      2.513694
  H      -4.784285     -8.224128      4.757694
  H      -3.416104     -7.278139      5.341491
  H      -3.885837     -8.413899      2.544699
  H      -2.570518     -8.804354      3.661158
  H      -4.202556     -5.914689     -0.065270
  H      -4.851936     -6.646433      1.409434
  H      -1.871950     -6.126584      0.831079
  H      -2.676582     -7.707030      0.695161
  C      -3.350430     -3.710376      1.193531
  C      -3.064582     -3.369160     -0.150645
  C      -2.449445     -2.157598     -0.406957
  C      -2.073503     -1.321986      0.656331
  C      -2.310819     -1.744942      1.965682
  C      -1.623176     -1.037210      3.076434
  O      -1.394698     -1.512792      4.199701
  C      -1.188647      0.417667      2.787884
  O      -1.981827      1.286171      2.550023
  Br      0.760778      0.741039      2.996172
  N      -2.957053     -2.909998      2.221455
  C      -6.045165     -5.992586      4.249507
  C      -7.081182     -6.923672      4.509959
  C      -8.391487     -6.475095      4.511596
  C      -8.674179     -5.133134      4.234104
  C      -7.613781     -4.267791      3.953580
  C      -7.957761     -2.845019      3.665422
  O      -9.051622     -2.364845      3.919720
  C      -6.871287     -1.995102      2.991145
  O      -5.935228     -2.441748      2.417013
  Br     -7.163299     -0.072092      3.191323
  N      -6.331869     -4.688302      3.968356
  C      -2.333454     -5.079830      5.706621
  C      -1.488504     -5.785722      6.584260
  C      -1.988061     -6.113318      7.837490
  C      -3.312364     -5.796866      8.149800
  C      -4.101711     -5.096575      7.225661
  C      -5.549115     -4.974251      7.614894
  O      -6.083833     -5.836152      8.284326
  C      -6.345913     -3.695715      7.245677
  O      -5.875500     -2.665982      6.834845
  Br     -8.238595     -3.863896      7.637215
  N      -3.606371     -4.663464      6.045034
  H      -3.354779     -4.035706     -0.961004
  H      -2.244120     -1.853609     -1.434231
  H      -1.557543     -0.382591      0.465527
  H      -6.852510     -7.969108      4.706547
  H      -9.203980     -7.173192      4.714273
  H      -9.690347     -4.747579      4.223192
  H      -0.480902     -6.059445      6.275368
  H      -1.365324     -6.645677      8.557465
  H      -3.757397     -6.093953      9.098289
  N      -4.055831     -2.379441      4.709618
  H      -4.241454     -1.625658      4.053341
  H      -3.112614     -2.261335      5.081672
  H      -4.732758     -2.337566      5.479988
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.612552540066
  N      -4.014659     -4.769028      1.683632
  C      -4.023049     -6.045586      1.005283
  C      -2.673296     -6.755100      1.251061
  N      -2.429639     -6.934299      2.670107
  C      -3.218154     -7.977091      3.305683
  C      -4.063116     -7.446144      4.472299
  N      -4.714614     -6.216688      4.085332
  Mo     -3.957706     -4.303289      3.729403
  N      -2.095855     -4.649359      4.422056
  C      -0.976128     -5.126895      3.644830
  C      -1.136331     -6.616338      3.227040
  H      -0.026823     -5.015611      4.196602
  H      -0.903643     -4.496249      2.748379
  H      -0.985088     -7.253042      4.111732
  H      -0.320423     -6.851825      2.519061
  H      -4.793645     -8.214483      4.767264
  H      -3.421340     -7.270238      5.354804
  H      -3.889109     -8.406615      2.546157
  H      -2.582350     -8.803061      3.677308
  H      -4.195275     -5.931883     -0.077831
  H      -4.851579     -6.648106      1.401146
  H      -1.864567     -6.138318      0.830709
  H      -2.670936     -7.721866      0.705021
  C      -3.347984     -3.711651      1.178077
  C      -3.065104     -3.369551     -0.168237
  C      -2.458390     -2.149368     -0.413676
  C      -2.080667     -1.310555      0.654257
  C      -2.307599     -1.749293      1.956376
  C      -1.614463     -1.097793      3.079904
  O      -1.346458     -1.626384      4.127569
  C      -1.197360      0.364129      2.892046
  O      -1.928351      1.271655      2.749863
  Br      0.718890      0.539259      3.100481
  N      -2.954836     -2.913062      2.205557
  C      -6.036365     -5.989317      4.238097
  C      -7.071134     -6.921436      4.498885
  C      -8.387596     -6.488235      4.496739
  C      -8.684077     -5.150567      4.217925
  C      -7.625031     -4.280901      3.940172
  C      -7.993225     -2.861281      3.683725
  O      -9.099285     -2.399680      3.933856
  C      -6.910884     -1.986852      3.030262
  O      -5.964623     -2.424455      2.367045
  Br     -7.212869     -0.075101      3.280415
  N      -6.330317     -4.689527      3.952161
  C      -2.327930     -5.057415      5.694127
  C      -1.478307     -5.756888      6.577784
  C      -1.972141     -6.081274      7.828642
  C      -3.297105     -5.761703      8.138405
  C      -4.085063     -5.065758      7.213408
  C      -5.525252     -4.938201      7.619461
  O      -6.058792     -5.798748      8.296416
  C      -6.332493     -3.671944      7.255541
  O      -5.877856     -2.655110      6.845780
  Br     -8.219445     -3.847640      7.639611
  N      -3.596043     -4.641510      6.031242
  H      -3.351916     -4.035217     -0.981377
  H      -2.256087     -1.838327     -1.438522
  H      -1.561912     -0.371306      0.466343
  H      -6.834801     -7.965006      4.700545
  H      -9.194905     -7.194806      4.701107
  H      -9.704725     -4.767078      4.210573
  H      -0.471424     -6.029352      6.269951
  H      -1.351206     -6.611089      8.550130
  H      -3.739417     -6.052643      9.087028
  N      -4.072900     -2.358872      4.660024
  H      -4.266504     -1.605559      3.987523
  H      -3.128122     -2.204755      5.041752
  H      -4.755074     -2.317526      5.428051
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.616464086088
  N      -4.019423     -4.764979      1.697472
  C      -4.033715     -6.037130      1.016661
  C      -2.687866     -6.752059      1.259115
  N      -2.446435     -6.927903      2.679482
  C      -3.230608     -7.972767      3.314482
  C      -4.072098     -7.443498      4.483281
  N      -4.722624     -6.212659      4.100691
  Mo     -3.951529     -4.311001      3.745965
  N      -2.087082     -4.650708      4.431729
  C      -0.971317     -5.130300      3.646973
  C      -1.144315     -6.619415      3.227795
  H      -0.020132     -5.023745      4.195909
  H      -0.898944     -4.498002      2.751582
  H      -0.992439     -7.254546      4.113432
  H      -0.333769     -6.862041      2.515104
  H      -4.801582     -8.212024      4.778508
  H      -3.428685     -7.271192      5.364194
  H      -3.905693     -8.400196      2.558857
  H      -2.593232     -8.800226      3.677778
  H      -4.206560     -5.917015     -0.065285
  H      -4.864126     -6.638956      1.410614
  H      -1.877778     -6.138498      0.836923
  H      -2.688562     -7.718523      0.715752
  C      -3.348873     -3.708676      1.193922
  C      -3.062721     -3.366933     -0.151817
  C      -2.447215     -2.154539     -0.404822
  C      -2.066455     -1.319525      0.659731
  C      -2.302370     -1.749187      1.964986
  C      -1.616412     -1.066798      3.084861
  O      -1.384522     -1.560545      4.183102
  C      -1.173853      0.385852      2.833895
  O      -1.930930      1.290425      2.668907
  Br      0.764419      0.614870      2.975419
  N      -2.953722     -2.909049      2.219612
  C      -6.047874     -5.984128      4.237777
  C      -7.075337     -6.925809      4.486659
  C      -8.391583     -6.490797      4.478586
  C      -8.684124     -5.150605      4.202901
  C      -7.628416     -4.274698      3.932019
  C      -7.992069     -2.853836      3.664612
  O      -9.087833     -2.396969      3.891314
  C      -6.910980     -1.976038      3.009552
  O      -5.989847     -2.411891      2.358923
  Br     -7.194662     -0.056694      3.302372
  N      -6.338829     -4.683018      3.952136
  C      -2.312341     -5.060133      5.707091
  C      -1.460441     -5.759054      6.586219
  C      -1.953803     -6.091078      7.837497
  C      -3.281541     -5.782157      8.151185
  C      -4.071695     -5.084848      7.229385
  C      -5.519513     -4.974217      7.618629
  O      -6.057450     -5.847605      8.285921
  C      -6.322066     -3.693406      7.246001
  O      -5.853303     -2.627205      6.870151
  Br     -8.223476     -3.898858      7.578220
  N      -3.583061     -4.647764      6.047817
  H      -3.352152     -4.032067     -0.963598
  H      -2.242476     -1.848612     -1.431168
  H      -1.545727     -0.382416      0.470340
  H      -6.837249     -7.969729      4.682649
  H      -9.200482     -7.196647      4.673736
  H      -9.704258     -4.772152      4.191363
  H      -0.452661     -6.027452      6.274640
  H      -1.328646     -6.621990      8.555533
  H      -3.726110     -6.083190      9.097716
  N      -4.089372     -2.367858      4.679122
  H      -4.293932     -1.620643      4.007343
  H      -3.144468     -2.212965      5.052678
  H      -4.765528     -2.330787      5.451992
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.605258261197
  N      -4.024916     -4.766317      1.711014
  C      -4.039057     -6.032964      1.026020
  C      -2.694874     -6.747359      1.259225
  N      -2.450076     -6.928650      2.672782
  C      -3.230305     -7.974296      3.310372
  C      -4.073351     -7.444731      4.479398
  N      -4.733934     -6.216182      4.102716
  Mo     -3.956001     -4.320017      3.759851
  N      -2.088196     -4.661987      4.436003
  C      -0.975310     -5.140121      3.646765
  C      -1.146445     -6.624673      3.221853
  H      -0.025434     -5.033589      4.195758
  H      -0.904289     -4.503386      2.754216
  H      -0.996931     -7.264503      4.104086
  H      -0.336632     -6.863604      2.509975
  H      -4.797402     -8.215974      4.777654
  H      -3.426054     -7.269894      5.353486
  H      -3.907597     -8.404757      2.559916
  H      -2.586163     -8.797609      3.667987
  H      -4.211828     -5.903820     -0.054200
  H      -4.867985     -6.637624      1.416437
  H      -1.887806     -6.129210      0.840080
  H      -2.695272     -7.708086      0.712490
  C      -3.349903     -3.709974      1.209065
  C      -3.060633     -3.369830     -0.134530
  C      -2.437425     -2.163203     -0.391788
  C      -2.057868     -1.329270      0.669007
  C      -2.301073     -1.748113      1.978160
  C      -1.626436     -1.023718      3.089560
  O      -1.420141     -1.477617      4.239567
  C      -1.182919      0.427735      2.774577
  O      -1.981678      1.317859      2.557977
  Br      0.757388      0.728932      2.908653
  N      -2.953563     -2.909718      2.236204
  C      -6.061804     -5.981613      4.227236
  C      -7.093013     -6.922756      4.469556
  C      -8.403718     -6.477482      4.455215
  C      -8.685197     -5.133662      4.179347
  C      -7.626091     -4.263782      3.912152
  C      -7.965188     -2.840755      3.622809
  O      -9.063581     -2.361507      3.861342
  C      -6.875667     -1.984843      2.957912
  O      -5.984546     -2.417561      2.368332
  Br     -7.114860     -0.067224      3.254115
  N      -6.344480     -4.678296      3.943390
  C      -2.311417     -5.075576      5.715778
  C      -1.457595     -5.779753      6.587453
  C      -1.946380     -6.108598      7.843675
  C      -3.269554     -5.793485      8.168382
  C      -4.068007     -5.097173      7.251672
  C      -5.508191     -4.967185      7.660255
  O      -6.022368     -5.782183      8.352970
  C      -6.325052     -3.737911      7.277773
  O      -5.875505     -2.775089      6.846624
  Br     -8.215212     -3.898306      7.672298
  N      -3.584814     -4.662574      6.064412
  H      -3.351907     -4.034824     -0.944807
  H      -2.230156     -1.860527     -1.419069
  H      -1.538951     -0.390830      0.478195
  H      -6.860817     -7.968375      4.661181
  H      -9.217992     -7.176638      4.644567
  H      -9.700640     -4.749518      4.159210
  H      -0.449780     -6.050400      6.270304
  H      -1.315560     -6.638657      8.558045
  H      -3.706296     -6.088582      9.120867
  N      -4.094667     -2.386595      4.701306
  H      -4.296740     -1.645837      4.035765
  H      -3.157394     -2.244435      5.070828
  H      -4.771225     -2.350003      5.472699
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.618279029017
  N      -4.024023     -4.765418      1.706091
  C      -4.037810     -6.036874      1.024463
  C      -2.692059     -6.751920      1.263377
  N      -2.448850     -6.927283      2.681499
  C      -3.231961     -7.971038      3.321100
  C      -4.074774     -7.438067      4.488813
  N      -4.729901     -6.209177      4.106259
  Mo     -3.951498     -4.317552      3.754739
  N      -2.082534     -4.653688      4.431159
  C      -0.969875     -5.135302      3.644266
  C      -1.144768     -6.622902      3.228871
  H      -0.018841     -5.027985      4.192304
  H      -0.897963     -4.503213      2.748531
  H      -0.997205     -7.256681      4.116070
  H      -0.334936     -6.869568      2.517881
  H      -4.801817     -8.206332      4.789345
  H      -3.427820     -7.260968      5.364826
  H      -3.908824     -8.402102      2.569297
  H      -2.590634     -8.795203      3.683569
  H      -4.210429     -5.913261     -0.056852
  H      -4.866979     -6.640252      1.417184
  H      -1.883804     -6.136338      0.841424
  H      -2.692032     -7.717460      0.721094
  C      -3.351321     -3.709753      1.201209
  C      -3.065099     -3.369742     -0.144100
  C      -2.444055     -2.160600     -0.400590
  C      -2.063410     -1.323570      0.662014
  C      -2.302884     -1.748221      1.969186
  C      -1.626548     -1.050543      3.087024
  O      -1.413219     -1.528544      4.194445
  C      -1.172491      0.395701      2.822474
  O      -1.932098      1.300166      2.646304
  Br      0.770769      0.626800      2.956659
  N      -2.954293     -2.907984      2.225545
  C      -6.056528     -5.978664      4.225522
  C      -7.087071     -6.920926      4.465927
  C      -8.401207     -6.484138      4.450643
  C      -8.689597     -5.142163      4.179028
  C      -7.632674     -4.268160      3.914803
  C      -7.991118     -2.845605      3.645738
  O      -9.094647     -2.377198      3.901615
  C      -6.906615     -1.973302      2.986795
  O      -5.995915     -2.401961      2.344969
  Br     -7.165260     -0.060670      3.302007
  N      -6.342927     -4.676141      3.941675
  C      -2.304289     -5.062412      5.710214
  C      -1.448374     -5.760597      6.583938
  C      -1.936558     -6.090742      7.839415
  C      -3.261667     -5.784202      8.159116
  C      -4.060089     -5.091076      7.240173
  C      -5.505046     -4.978696      7.639386
  O      -6.028903     -5.835070      8.326331
  C      -6.324776     -3.721624      7.248161
  O      -5.871130     -2.682986      6.840168
  Br     -8.217587     -3.918291      7.614137
  N      -3.576853     -4.653417      6.056118
  H      -3.355642     -4.035828     -0.954948
  H      -2.238140     -1.858510     -1.428041
  H      -1.543002     -0.386359      0.471704
  H      -6.851065     -7.965932      4.657944
  H      -9.212756     -7.188091      4.639300
  H      -9.708752     -4.761421      4.163181
  H      -0.441037     -6.027145      6.268191
  H      -1.305751     -6.616520      8.556165
  H      -3.699917     -6.082840      9.109211
  N      -4.099236     -2.376376      4.688912
  H      -4.305178     -1.634782      4.017561
  H      -3.156192     -2.223368      5.059730
  H      -4.774989     -2.338720      5.461852
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.616981274849
  N      -4.023713     -4.759693      1.710571
  C      -4.042495     -6.030822      1.025830
  C      -2.699240     -6.747914      1.270231
  N      -2.462098     -6.916423      2.692169
  C      -3.243988     -7.966479      3.327043
  C      -4.082786     -7.438194      4.499030
  N      -4.734423     -6.206948      4.117571
  Mo     -3.947411     -4.320589      3.760230
  N      -2.075609     -4.652816      4.435087
  C      -0.965082     -5.139057      3.648289
  C      -1.149152     -6.626422      3.233617
  H      -0.011001     -5.033748      4.193022
  H      -0.893799     -4.509476      2.750116
  H      -1.002856     -7.263547      4.117623
  H      -0.345439     -6.878801      2.517371
  H      -4.810855     -8.206035      4.799581
  H      -3.433347     -7.262152      5.373073
  H      -3.921564     -8.393376      2.573364
  H      -2.601219     -8.791444      3.685657
  H      -4.212349     -5.904604     -0.055685
  H      -4.875953     -6.630774      1.416539
  H      -1.889526     -6.132997      0.849276
  H      -2.695822     -7.716513      0.731552
  C      -3.350119     -3.704840      1.207612
  C      -3.063911     -3.362868     -0.137923
  C      -2.441652     -2.154546     -0.392568
  C      -2.058964     -1.318442      0.669824
  C      -2.300893     -1.743535      1.975366
  C      -1.627722     -1.046303      3.091924
  O      -1.444500     -1.507611      4.217170
  C      -1.144253      0.394007      2.812569
  O      -1.883854      1.303479      2.670524
  Br      0.813031      0.579976      2.901940
  N      -2.955061     -2.902898      2.232256
  C      -6.061615     -5.975078      4.225096
  C      -7.091079     -6.918539      4.464562
  C      -8.406590     -6.489086      4.438787
  C      -8.699538     -5.148859      4.159112
  C      -7.643129     -4.272090      3.904535
  C      -8.004260     -2.852001      3.627832
  O      -9.090184     -2.407562      3.794990
  C      -6.928460     -1.966478      2.989377
  O      -6.024974     -2.390636      2.307727
  Br     -7.191500     -0.054523      3.331556
  N      -6.351094     -4.674909      3.938283
  C      -2.294300     -5.056128      5.714032
  C      -1.433155     -5.756641      6.584894
  C      -1.917542     -6.093282      7.838672
  C      -3.242571     -5.787219      8.161246
  C      -4.042820     -5.089170      7.246679
  C      -5.484742     -4.979394      7.655374
  O      -6.003191     -5.837083      8.344711
  C      -6.310506     -3.729649      7.273634
  O      -5.862084     -2.697449      6.868016
  Br     -8.199461     -3.947320      7.639893
  N      -3.563058     -4.646545      6.063913
  H      -3.352019     -4.029387     -0.949507
  H      -2.235534     -1.851180     -1.419721
  H      -1.536238     -0.382496      0.478385
  H      -6.852055     -7.963011      4.658978
  H      -9.215219     -7.197307      4.624643
  H      -9.717802     -4.768666      4.133613
  H      -0.425603     -6.019487      6.267202
  H      -1.286301     -6.622076      8.553351
  H      -3.675844     -6.090848      9.112010
  N      -4.123376     -2.375036      4.670353
  H      -4.344194     -1.638296      3.993249
  H      -3.179885     -2.198183      5.040806
  H      -4.796922     -2.340787      5.445987
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.619041452966
  N      -4.017760     -4.761395      1.711354
  C      -4.041264     -6.034076      1.029442
  C      -2.704021     -6.761126      1.282995
  N      -2.472397     -6.918336      2.709119
  C      -3.257910     -7.964949      3.345037
  C      -4.095751     -7.432699      4.515687
  N      -4.736653     -6.197630      4.130749
  Mo     -3.929548     -4.327893      3.763023
  N      -2.055471     -4.654899      4.436941
  C      -0.952210     -5.153159      3.646549
  C      -1.154249     -6.640510      3.240319
  H       0.005596     -5.057291      4.186365
  H      -0.878321     -4.526706      2.746894
  H      -1.006757     -7.272718      4.128961
  H      -0.358025     -6.905620      2.519992
  H      -4.828121     -8.197247      4.814899
  H      -3.449148     -7.260243      5.394810
  H      -3.936245     -8.389208      2.590316
  H      -2.621243     -8.794470      3.704956
  H      -4.206803     -5.912953     -0.053921
  H      -4.880277     -6.627602      1.418852
  H      -1.886609     -6.158972      0.856781
  H      -2.708511     -7.734941      0.753126
  C      -3.339153     -3.708996      1.207051
  C      -3.048189     -3.370794     -0.139571
  C      -2.419714     -2.166494     -0.396533
  C      -2.037778     -1.328332      0.665075
  C      -2.283902     -1.749902      1.970749
  C      -1.636545     -1.032962      3.094303
  O      -1.456914     -1.480575      4.230016
  C      -1.188247      0.414443      2.813497
  O      -1.944240      1.340821      2.680031
  Br      0.730417      0.604441      2.878461
  N      -2.941225     -2.905493      2.230841
  C      -6.067187     -5.962372      4.214510
  C      -7.100544     -6.905419      4.441333
  C      -8.416813     -6.476574      4.407899
  C      -8.703830     -5.136151      4.133012
  C      -7.644294     -4.259969      3.882285
  C      -8.015956     -2.840107      3.625629
  O      -9.120627     -2.387296      3.856303
  C      -6.936889     -1.945864      2.984282
  O      -6.055386     -2.359301      2.271049
  Br     -7.170154     -0.038673      3.430829
  N      -6.350055     -4.660221      3.922347
  C      -2.271436     -5.052859      5.716296
  C      -1.410291     -5.752851      6.588208
  C      -1.891478     -6.091081      7.841312
  C      -3.219705     -5.791015      8.164376
  C      -4.018302     -5.093246      7.251533
  C      -5.462587     -4.995769      7.655503
  O      -5.980619     -5.858702      8.340160
  C      -6.293776     -3.747456      7.275972
  O      -5.848339     -2.698711      6.906646
  Br     -8.195551     -4.005041      7.571539
  N      -3.540889     -4.643812      6.067969
  H      -3.340835     -4.034852     -0.950242
  H      -2.211387     -1.866157     -1.423989
  H      -1.515794     -0.391391      0.473975
  H      -6.863349     -7.949696      4.636408
  H      -9.229041     -7.183766      4.585409
  H      -9.723613     -4.756614      4.109059
  H      -0.403078     -6.015547      6.268231
  H      -1.258014     -6.621162      8.553168
  H      -3.658082     -6.099389      9.111603
  N      -4.137605     -2.375762      4.656112
  H      -4.365153     -1.648131      3.971513
  H      -3.197218     -2.182366      5.022092
  H      -4.809408     -2.342995      5.432625
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.615102780885
  N      -4.037845     -4.758707      1.721578
  C      -4.051353     -6.028868      1.040134
  C      -2.709128     -6.741622      1.288707
  N      -2.472813     -6.900231      2.711097
  C      -3.251504     -7.951456      3.346288
  C      -4.093263     -7.423049      4.516573
  N      -4.742934     -6.193373      4.131493
  Mo     -3.946989     -4.328307      3.771593
  N      -2.065647     -4.628155      4.435221
  C      -0.964671     -5.119371      3.637580
  C      -1.158991     -6.609420      3.241310
  H      -0.005929     -5.015383      4.170599
  H      -0.899771     -4.495340      2.735895
  H      -1.009637     -7.232753      4.136130
  H      -0.361658     -6.876511      2.524588
  H      -4.820016     -8.191545      4.817488
  H      -3.448569     -7.244970      5.394285
  H      -3.926670     -8.379645      2.591091
  H      -2.609990     -8.776266      3.705042
  H      -4.219565     -5.907833     -0.041426
  H      -4.882310     -6.630907      1.429519
  H      -1.900593     -6.130950      0.863564
  H      -2.706784     -7.711678      0.756863
  C      -3.365389     -3.702928      1.214874
  C      -3.078850     -3.369399     -0.131670
  C      -2.455703     -2.160629     -0.388779
  C      -2.068669     -1.323494      0.671844
  C      -2.310510     -1.747130      1.977603
  C      -1.639056     -1.071233      3.106559
  O      -1.444883     -1.556781      4.192983
  C      -1.124930      0.342250      2.863653
  O      -1.810544      1.284706      2.772785
  Br      0.885779      0.408691      2.855246
  N      -2.966657     -2.899527      2.235017
  C      -6.075549     -5.965548      4.203128
  C      -7.091612     -6.923299      4.426413
  C      -8.410129     -6.497776      4.389874
  C      -8.703393     -5.156418      4.116754
  C      -7.651214     -4.271695      3.862869
  C      -8.014531     -2.850311      3.601542
  O      -9.131944     -2.380972      3.883619
  C      -6.926772     -1.962607      2.947588
  O      -6.083364     -2.366941      2.256681
  Br     -7.099055     -0.077660      3.355740
  N      -6.359713     -4.666657      3.910378
  C      -2.271612     -5.027582      5.717531
  C      -1.399528     -5.711343      6.586160
  C      -1.872680     -6.057499      7.841035
  C      -3.202712     -5.777270      8.170154
  C      -4.011373     -5.091750      7.259920
  C      -5.457673     -5.010176      7.655433
  O      -5.979815     -5.877862      8.330381
  C      -6.287655     -3.756710      7.270897
  O      -5.839894     -2.687939      6.927765
  Br     -8.195744     -4.007683      7.537209
  N      -3.545115     -4.637183      6.073630
  H      -3.367822     -4.038137     -0.942384
  H      -2.247223     -1.862688     -1.416073
  H      -1.539388     -0.392153      0.480992
  H      -6.844368     -7.964897      4.619174
  H      -9.220157     -7.206258      4.565460
  H      -9.725664     -4.785390      4.092890
  H      -0.390995     -5.960843      6.262045
  H      -1.228909     -6.576977      8.550108
  H      -3.636202     -6.090222      9.117452
  N      -4.179599     -2.370488      4.673314
  H      -4.415839     -1.643019      3.992469
  H      -3.240847     -2.167037      5.035022
  H      -4.850342     -2.346003      5.451626
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.620868472490
  N      -4.030368     -4.759446      1.722141
  C      -4.048570     -6.030884      1.038533
  C      -2.708504     -6.750748      1.290039
  N      -2.475573     -6.909332      2.713862
  C      -3.257006     -7.960021      3.350716
  C      -4.097108     -7.428333      4.521698
  N      -4.746191     -6.197063      4.137490
  Mo     -3.937729     -4.335670      3.773320
  N      -2.056720     -4.646619      4.435057
  C      -0.956463     -5.144615      3.641609
  C      -1.156656     -6.632086      3.245462
  H       0.001839     -5.042346      4.177513
  H      -0.887420     -4.521748      2.738896
  H      -1.014170     -7.259395      4.137897
  H      -0.360615     -6.903239      2.528629
  H      -4.824803     -8.194430      4.826052
  H      -3.447374     -7.248703      5.394764
  H      -3.934857     -8.388005      2.598172
  H      -2.613756     -8.784176      3.708798
  H      -4.213052     -5.906366     -0.043809
  H      -4.884258     -6.629163      1.425533
  H      -1.896366     -6.141153      0.867232
  H      -2.705851     -7.722349      0.759500
  C      -3.353078     -3.705947      1.216960
  C      -3.065551     -3.369563     -0.129805
  C      -2.434531     -2.166214     -0.388560
  C      -2.048580     -1.327883      0.671761
  C      -2.295318     -1.747250      1.978598
  C      -1.649766     -1.034164      3.102755
  O      -1.484714     -1.481171      4.228542
  C      -1.154656      0.395072      2.824284
  O      -1.877070      1.336522      2.702313
  Br      0.811896      0.522030      2.840060
  N      -2.952706     -2.902024      2.238322
  C      -6.076688     -5.964107      4.200311
  C      -7.107785     -6.910234      4.422956
  C      -8.423154     -6.483066      4.379830
  C      -8.710944     -5.141454      4.106397
  C      -7.652700     -4.263788      3.865178
  C      -8.015674     -2.840842      3.609681
  O      -9.122480     -2.380270      3.843594
  C      -6.933584     -1.952818      2.969079
  O      -6.071874     -2.355849      2.243739
  Br     -7.124934     -0.060741      3.427861
  N      -6.357835     -4.662155      3.911534
  C      -2.264659     -5.043770      5.718661
  C      -1.394673     -5.734637      6.586367
  C      -1.869888     -6.076550      7.842726
  C      -3.198050     -5.789699      8.169686
  C      -4.007027     -5.100431      7.258308
  C      -5.450881     -5.009075      7.661757
  O      -5.963898     -5.863382      8.353018
  C      -6.285952     -3.760360      7.273208
  O      -5.839886     -2.701401      6.920625
  Br     -8.185521     -4.010898      7.566391
  N      -3.536728     -4.646783      6.074842
  H      -3.357669     -4.036147     -0.940360
  H      -2.225787     -1.869347     -1.417225
  H      -1.522618     -0.394055      0.479392
  H      -6.868645     -7.954208      4.616568
  H      -9.235318     -7.190263      4.552160
  H      -9.730447     -4.761791      4.076894
  H      -0.386435     -5.987620      6.263517
  H      -1.228878     -6.596700      8.554153
  H      -3.628949     -6.100075      9.119185
  N      -4.166458     -2.383560      4.665219
  H      -4.400550     -1.660683      3.982551
  H      -3.226647     -2.183357      5.026232
  H      -4.835612     -2.352211      5.443753
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -12473.947928283660
  N      -4.029761     -4.754843      1.727663
  C      -4.051946     -6.026068      1.043183
  C      -2.716625     -6.751369      1.302613
  N      -2.493042     -6.901647      2.731729
  C      -3.274519     -7.956599      3.362685
  C      -4.111946     -7.428638      4.535578
  N      -4.753217     -6.194284      4.151204
  Mo     -3.929680     -4.342001      3.779730
  N      -2.044999     -4.641640      4.437847
  C      -0.950196     -5.147760      3.639670
  C      -1.165854     -6.637393      3.253829
  H       0.013286     -5.048616      4.167946
  H      -0.883099     -4.530573      2.732759
  H      -1.024037     -7.259349      4.150622
  H      -0.376177     -6.923297      2.533536
  H      -4.842067     -8.194030      4.837733
  H      -3.463961     -7.253039      5.412281
  H      -3.951802     -8.378731      2.606445
  H      -2.634507     -8.784794      3.717765
  H      -4.212626     -5.902196     -0.039908
  H      -4.892511     -6.620505      1.427667
  H      -1.899690     -6.147772      0.878825
  H      -2.714883     -7.726224      0.777069
  C      -3.350566     -3.702169      1.223464
  C      -3.059745     -3.367173     -0.124475
  C      -2.424172     -2.167143     -0.383973
  C      -2.035556     -1.330467      0.675951
  C      -2.287875     -1.746782      1.982485
  C      -1.658976     -1.023910      3.110159
  O      -1.526169     -1.447933      4.255506
  C      -1.150251      0.397039      2.817495
  O      -1.852026      1.353264      2.720545
  Br      0.801279      0.482523      2.790896
  N      -2.950510     -2.897626      2.244708
  C      -6.085489     -5.960617      4.192994
  C      -7.113420     -6.909367      4.412065
  C      -8.430329     -6.485826      4.358777
  C      -8.717610     -5.146094      4.077737
  C      -7.659601     -4.265509      3.839617
  C      -8.025428     -2.844465      3.584314
  O      -9.127759     -2.387158      3.809085
  C      -6.945313     -1.944809      2.953489
  O      -6.108594     -2.335099      2.195668
  Br     -7.110229     -0.058849      3.494966
  N      -6.364577     -4.660004      3.895421
  C      -2.245533     -5.033413      5.722021
  C      -1.370558     -5.721790      6.588518
  C      -1.841381     -6.073128      7.841925
  C      -3.172905     -5.794965      8.173122
  C      -3.981432     -5.101135      7.268030
  C      -5.425445     -5.016514      7.671160
  O      -5.948402     -5.897406      8.340550
  C      -6.254357     -3.761546      7.298989
  O      -5.802036     -2.703067      6.970967
  Br     -8.163117     -4.034730      7.530256
  N      -3.515877     -4.640231      6.083170
  H      -3.353650     -4.032100     -0.935104
  H      -2.214087     -1.871216     -1.412419
  H      -1.506575     -0.398176      0.483262
  H      -6.871884     -7.951597      4.612101
  H      -9.242569     -7.194019      4.528310
  H      -9.737546     -4.769192      4.043032
  H      -0.361144     -5.969005      6.263485
  H      -1.196932     -6.595981      8.549109
  H      -3.604000     -6.114719      9.120057
  N      -4.197753     -2.384769      4.653415
  H      -4.448380     -1.666591      3.966031
  H      -3.259549     -2.155514      5.010228
  H      -4.862588     -2.358462      5.436543
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.621731903406
  N      -4.029500     -4.754155      1.728356
  C      -4.051763     -6.025162      1.043914
  C      -2.716503     -6.751005      1.302961
  N      -2.492877     -6.901680      2.731966
  C      -3.274661     -7.956681      3.362622
  C      -4.112117     -7.429114      4.535503
  N      -4.753267     -6.194571      4.151188
  Mo     -3.929437     -4.342147      3.779860
  N      -2.044881     -4.642020      4.437952
  C      -0.949803     -5.148112      3.640152
  C      -1.165397     -6.637905      3.254318
  H       0.013571     -5.048931      4.168658
  H      -0.882589     -4.530893      2.733255
  H      -1.023815     -7.259999      4.151047
  H      -0.375598     -6.923824      2.534174
  H      -4.842384     -8.194454      4.837485
  H      -3.464154     -7.253816      5.412306
  H      -3.951992     -8.378478      2.606265
  H      -2.634746     -8.785059      3.717484
  H      -4.212513     -5.901027     -0.039108
  H      -4.892352     -6.619588      1.428392
  H      -1.899442     -6.147547      0.879220
  H      -2.715061     -7.725749      0.777226
  C      -3.350389     -3.701933      1.223900
  C      -3.059914     -3.367288     -0.123637
  C      -2.424117     -2.167416     -0.383739
  C      -2.034742     -1.330168      0.675484
  C      -2.286553     -1.745666      1.982318
  C      -1.656756     -1.021804      3.109178
  O      -1.523567     -1.445064      4.254752
  C      -1.148048      0.398536      2.814728
  O      -1.849483      1.354832      2.717127
  Br      0.803414      0.483353      2.786922
  N      -2.949786     -2.897100      2.244914
  C      -6.085532     -5.960967      4.193032
  C      -7.113357     -6.909928      4.412116
  C      -8.430256     -6.486542      4.359014
  C      -8.717487     -5.146823      4.078119
  C      -7.659706     -4.265932      3.839970
  C      -8.026990     -2.845140      3.584897
  O      -9.129541     -2.389252      3.810080
  C      -6.948544     -1.943676      2.953656
  O      -6.111723     -2.332261      2.195011
  Br     -7.116258     -0.058074      3.495719
  N      -6.364552     -4.660121      3.895583
  C      -2.245554     -5.034021      5.722144
  C      -1.370680     -5.722448      6.588715
  C      -1.841873     -6.073843      7.842064
  C      -3.173506     -5.795710      8.172974
  C      -3.981715     -5.101837      7.267651
  C      -5.425959     -5.016850      7.670151
  O      -5.949591     -5.897631      8.339468
  C      -6.254226     -3.761583      7.297375
  O      -5.801186     -2.703554      6.969318
  Br     -8.163289     -4.033760      7.527462
  N      -3.515920     -4.640763      6.082825
  H      -3.354157     -4.032365     -0.934027
  H      -2.214387     -1.872082     -1.412398
  H      -1.505653     -0.398143      0.481965
  H      -6.871656     -7.952150      4.611971
  H      -9.242447     -7.194781      4.528511
  H      -9.737453     -4.770022      4.043505
  H      -0.361199     -5.969624      6.263900
  H      -1.197627     -6.596702      8.549432
  H      -3.604908     -6.115434      9.119782
  N      -4.197303     -2.384902      4.654984
  H      -4.448076     -1.663855      3.970221
  H      -3.258891     -2.156877      5.011465
  H      -4.862046     -2.359522      5.438325
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.622785730155
  N      -4.039116     -4.752226      1.740270
  C      -4.059627     -6.022221      1.053379
  C      -2.722671     -6.744217      1.311052
  N      -2.497647     -6.896860      2.738121
  C      -3.276148     -7.956081      3.369489
  C      -4.116118     -7.429083      4.543801
  N      -4.763283     -6.196960      4.161524
  Mo     -3.933201     -4.353502      3.791502
  N      -2.040502     -4.643890      4.435922
  C      -0.948653     -5.152791      3.637193
  C      -1.167035     -6.640485      3.259630
  H       0.015251     -5.050077      4.163073
  H      -0.884344     -4.538895      2.727862
  H      -1.030688     -7.260434      4.157343
  H      -0.381217     -6.932768      2.540689
  H      -4.843333     -8.195112      4.850690
  H      -3.463552     -7.247874      5.414220
  H      -3.954181     -8.381590      2.615593
  H      -2.628744     -8.778890      3.721624
  H      -4.217500     -5.893681     -0.029305
  H      -4.899153     -6.619390      1.434216
  H      -1.909013     -6.134347      0.891473
  H      -2.715097     -7.717845      0.784843
  C      -3.359230     -3.699817      1.234100
  C      -3.078963     -3.363836     -0.113548
  C      -2.438677     -2.166427     -0.377387
  C      -2.040327     -1.330333      0.678807
  C      -2.287836     -1.745217      1.986390
  C      -1.670789     -1.010821      3.111449
  O      -1.572360     -1.416218      4.263064
  C      -1.127769      0.396426      2.813332
  O      -1.806684      1.370695      2.724310
  Br      0.830690      0.426858      2.759724
  N      -2.950180     -2.896580      2.251357
  C      -6.094486     -5.964719      4.175952
  C      -7.128254     -6.910324      4.391542
  C      -8.442314     -6.486808      4.320862
  C      -8.725054     -5.145926      4.038885
  C      -7.664185     -4.268150      3.816969
  C      -8.022545     -2.842968      3.571977
  O      -9.128797     -2.384305      3.783824
  C      -6.939693     -1.948414      2.949058
  O      -6.121868     -2.320353      2.158557
  Br     -7.054504     -0.083102      3.563367
  N      -6.367697     -4.661949      3.881385
  C      -2.235496     -5.032612      5.724827
  C      -1.352912     -5.712196      6.587971
  C      -1.817975     -6.059394      7.846966
  C      -3.148229     -5.788879      8.181552
  C      -3.967908     -5.107491      7.274963
  C      -5.409991     -5.021341      7.679488
  O      -5.915037     -5.849064      8.388143
  C      -6.249432     -3.785106      7.281347
  O      -5.800586     -2.703918      6.991414
  Br     -8.155399     -4.080032      7.484046
  N      -3.507795     -4.647988      6.089432
  H      -3.379823     -4.028254     -0.921996
  H      -2.235295     -1.872332     -1.407136
  H      -1.510342     -0.399312      0.482527
  H      -6.889652     -7.952599      4.594892
  H      -9.257263     -7.193038      4.484242
  H      -9.743485     -4.764822      3.994191
  H      -0.342732     -5.951724      6.260830
  H      -1.166719     -6.569887      8.555933
  H      -3.570580     -6.104534      9.132896
  N      -4.215716     -2.399375      4.661303
  H      -4.471675     -1.683746      3.977763
  H      -3.278117     -2.168409      5.010627
  H      -4.875219     -2.371249      5.447724
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.624477372105
  N      -4.049335     -4.748170      1.754594
  C      -4.065394     -6.018434      1.065723
  C      -2.727537     -6.737555      1.323370
  N      -2.504685     -6.895750      2.750172
  C      -3.280544     -7.959570      3.379793
  C      -4.126859     -7.434275      4.552013
  N      -4.779680     -6.205976      4.169260
  Mo     -3.941186     -4.365319      3.804642
  N      -2.042199     -4.638276      4.434636
  C      -0.954471     -5.148950      3.631525
  C      -1.172192     -6.637426      3.269087
  H       0.012363     -5.037786      4.150216
  H      -0.896853     -4.541732      2.717377
  H      -1.035724     -7.249559      4.171028
  H      -0.388875     -6.937113      2.551741
  H      -4.850129     -8.202704      4.863303
  H      -3.473384     -7.245464      5.420619
  H      -3.954023     -8.388008      2.623586
  H      -2.628541     -8.777556      3.733199
  H      -4.219955     -5.887113     -0.016867
  H      -4.903624     -6.619630      1.442700
  H      -1.916086     -6.121983      0.907508
  H      -2.713421     -7.709386      0.795035
  C      -3.368752     -3.697183      1.246538
  C      -3.092569     -3.368065     -0.105197
  C      -2.445798     -2.175978     -0.375501
  C      -2.042610     -1.337946      0.678593
  C      -2.292796     -1.743346      1.989815
  C      -1.706492     -0.983330      3.113434
  O      -1.662429     -1.347342      4.283016
  C      -1.128004      0.403493      2.795705
  O      -1.778323      1.396987      2.687174
  Br      0.823904      0.377577      2.755285
  N      -2.954499     -2.892981      2.260436
  C      -6.108690     -5.973502      4.156537
  C      -7.150106     -6.908517      4.381456
  C      -8.461139     -6.479043      4.293640
  C      -8.733774     -5.140505      3.995478
  C      -7.666446     -4.269537      3.782009
  C      -8.002639     -2.841555      3.538814
  O      -9.103420     -2.370232      3.723862
  C      -6.908158     -1.959357      2.930709
  O      -6.110782     -2.305128      2.109148
  Br     -6.950932     -0.122782      3.637808
  N      -6.371344     -4.668592      3.859558
  C      -2.225092     -5.025461      5.727614
  C      -1.330900     -5.695278      6.586067
  C      -1.788701     -6.050936      7.845563
  C      -3.121396     -5.798865      8.185408
  C      -3.949607     -5.119847      7.285164
  C      -5.391411     -5.039985      7.688269
  O      -5.909075     -5.901338      8.374386
  C      -6.215173     -3.784499      7.309618
  O      -5.747268     -2.709591      7.064430
  Br     -8.126386     -4.076513      7.442948
  N      -3.497035     -4.654737      6.098191
  H      -3.398204     -4.034664     -0.911480
  H      -2.243742     -1.887453     -1.407749
  H      -1.511986     -0.407880      0.478568
  H      -6.917730     -7.950457      4.594050
  H      -9.281634     -7.178473      4.457672
  H      -9.749488     -4.752717      3.938163
  H      -0.318761     -5.922315      6.256746
  H      -1.129021     -6.554871      8.552586
  H      -3.536565     -6.123067      9.137447
  N      -4.240692     -2.413136      4.677222
  H      -4.502552     -1.697984      3.997117
  H      -3.306255     -2.162458      5.027991
  H      -4.897670     -2.381682      5.463555
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.625773657926
  N      -4.053587     -4.741801      1.763026
  C      -4.072277     -6.011444      1.072209
  C      -2.737535     -6.733203      1.335170
  N      -2.521738     -6.886599      2.766278
  C      -3.295567     -7.955954      3.388875
  C      -4.140875     -7.436505      4.562350
  N      -4.789241     -6.206518      4.180422
  Mo     -3.939448     -4.375514      3.813197
  N      -2.034527     -4.628923      4.435306
  C      -0.952227     -5.146128      3.626406
  C      -1.182868     -6.637781      3.277241
  H       0.019815     -5.035225      4.136120
  H      -0.899702     -4.545662      2.707330
  H      -1.048025     -7.242458      4.185909
  H      -0.404265     -6.953641      2.558377
  H      -4.865452     -8.205702      4.870169
  H      -3.489916     -7.251433      5.434209
  H      -3.968019     -8.379735      2.629272
  H      -2.644646     -8.776509      3.738224
  H      -4.224364     -5.880548     -0.010819
  H      -4.913500     -6.610682      1.447186
  H      -1.922312     -6.121259      0.920034
  H      -2.722619     -7.707194      0.809183
  C      -3.372431     -3.688885      1.256165
  C      -3.093127     -3.363728     -0.096958
  C      -2.443499     -2.173056     -0.367977
  C      -2.037659     -1.336944      0.685888
  C      -2.294564     -1.738229      1.997593
  C      -1.721477     -0.973166      3.124143
  O      -1.707375     -1.318198      4.299459
  C      -1.107891      0.395594      2.800922
  O      -1.724703      1.408952      2.702139
  Br      0.854773      0.300596      2.732077
  N      -2.958847     -2.884327      2.270423
  C      -6.119729     -5.977231      4.146843
  C      -7.159461     -6.913329      4.371699
  C      -8.471936     -6.487000      4.272420
  C      -8.743489     -5.150964      3.962414
  C      -7.674782     -4.279385      3.748029
  C      -8.012012     -2.854758      3.495327
  O      -9.116356     -2.382245      3.680252
  C      -6.915395     -1.957869      2.905161
  O      -6.144275     -2.276168      2.050230
  Br     -6.927012     -0.146762      3.675132
  N      -6.380597     -4.673225      3.838067
  C      -2.206771     -5.011922      5.730495
  C      -1.303330     -5.673596      6.586276
  C      -1.754486     -6.041990      7.843804
  C      -3.089880     -5.803779      8.190018
  C      -3.923100     -5.125723      7.296106
  C      -5.364075     -5.048172      7.698891
  O      -5.886266     -5.915641      8.376031
  C      -6.179271     -3.782796      7.337164
  O      -5.701743     -2.703623      7.139696
  Br     -8.096838     -4.071175      7.397697
  N      -3.479057     -4.654691      6.106977
  H      -3.400961     -4.029574     -0.902496
  H      -2.239137     -1.885891     -1.400241
  H      -1.503108     -0.409485      0.484821
  H      -6.925427     -7.953273      4.593286
  H      -9.292562     -7.186926      4.436308
  H      -9.759404     -4.766845      3.896157
  H      -0.289475     -5.890587      6.253794
  H      -1.088139     -6.545242      8.545787
  H      -3.501644     -6.137193      9.140894
  N      -4.275638     -2.420159      4.675147
  H      -4.554462     -1.707754      3.993412
  H      -3.346121     -2.140148      5.021561
  H      -4.928838     -2.391879      5.465415
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.626924011549
  N      -4.058951     -4.733786      1.777675
  C      -4.083125     -6.002192      1.084320
  C      -2.751396     -6.726766      1.348376
  N      -2.538859     -6.876949      2.781683
  C      -3.308489     -7.952520      3.399701
  C      -4.154691     -7.438002      4.574699
  N      -4.801845     -6.206877      4.194804
  Mo     -3.940683     -4.387998      3.826980
  N      -2.027956     -4.624832      4.436023
  C      -0.951272     -5.146710      3.621388
  C      -1.192827     -6.639424      3.284467
  H       0.024794     -5.033676      4.122513
  H      -0.905536     -4.552496      2.697797
  H      -1.060142     -7.237761      4.197656
  H      -0.421234     -6.969588      2.564060
  H      -4.879748     -8.207700      4.879547
  H      -3.504954     -7.255956      5.447429
  H      -3.981375     -8.374886      2.639589
  H      -2.654532     -8.772776      3.743754
  H      -4.234720     -5.869611      0.001508
  H      -4.926651     -6.598870      1.458411
  H      -1.934110     -6.117128      0.934302
  H      -2.736522     -7.701919      0.824673
  C      -3.379619     -3.678395      1.270027
  C      -3.101848     -3.357714     -0.083581
  C      -2.449753     -2.168706     -0.358376
  C      -2.040858     -1.332834      0.693396
  C      -2.300550     -1.730276      2.005915
  C      -1.736311     -0.956621      3.130790
  O      -1.754118     -1.279068      4.309217
  C      -1.078130      0.391007      2.800918
  O      -1.658645      1.423004      2.691336
  Br      0.890476      0.228303      2.734482
  N      -2.965868     -2.873257      2.283221
  C      -6.133313     -5.983028      4.136515
  C      -7.174453     -6.918108      4.357692
  C      -8.486343     -6.493197      4.241826
  C      -8.754852     -5.158625      3.920124
  C      -7.683394     -4.288958      3.710749
  C      -8.019987     -2.865641      3.444505
  O      -9.129407     -2.392739      3.613620
  C      -6.919759     -1.957381      2.867709
  O      -6.167321     -2.248818      1.992487
  Br     -6.907087     -0.173508      3.714590
  N      -6.391350     -4.679012      3.815026
  C      -2.187910     -5.002215      5.735356
  C      -1.273087     -5.652052      6.586683
  C      -1.716004     -6.029112      7.845448
  C      -3.051504     -5.807707      8.199220
  C      -3.895130     -5.136854      7.310271
  C      -5.334723     -5.059872      7.711924
  O      -5.858295     -5.926062      8.388593
  C      -6.142788     -3.789168      7.352832
  O      -5.656571     -2.705095      7.196898
  Br     -8.061921     -4.076092      7.348344
  N      -3.461122     -4.662231      6.119675
  H      -3.413696     -4.024422     -0.886197
  H      -2.246474     -1.883441     -1.391104
  H      -1.504817     -0.407110      0.488987
  H      -6.941434     -7.956193      4.590070
  H      -9.307562     -7.192723      4.404371
  H      -9.769965     -4.775265      3.841619
  H      -0.257514     -5.856140      6.250900
  H      -1.040343     -6.524205      8.543390
  H      -3.453922     -6.146367      9.152040
  N      -4.302116     -2.434501      4.682685
  H      -4.588549     -1.730165      3.998049
  H      -3.377994     -2.138528      5.025893
  H      -4.953716     -2.401293      5.472633
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.627984299306
  N      -4.064071     -4.724879      1.789956
  C      -4.093017     -5.991679      1.094119
  C      -2.764541     -6.718662      1.360849
  N      -2.556822     -6.865706      2.796932
  C      -3.324205     -7.947695      3.407928
  C      -4.172210     -7.440288      4.584453
  N      -4.815968     -6.206539      4.206532
  Mo     -3.943726     -4.399436      3.838459
  N      -2.023068     -4.616345      4.436278
  C      -0.953572     -5.145060      3.615089
  C      -1.205974     -6.638964      3.293400
  H       0.027234     -5.030340      4.105762
  H      -0.915854     -4.558440      2.686310
  H      -1.077666     -7.228808      4.213008
  H      -0.440324     -6.985379      2.574623
  H      -4.899164     -8.211119      4.882074
  H      -3.526656     -7.263850      5.461618
  H      -3.996210     -8.366511      2.644904
  H      -2.669962     -8.769723      3.746985
  H      -4.244074     -5.858678      0.011332
  H      -4.939214     -6.585168      1.467294
  H      -1.944628     -6.112291      0.948184
  H      -2.750201     -7.694638      0.839365
  C      -3.385316     -3.667388      1.281688
  C      -3.106452     -3.351696     -0.072331
  C      -2.449502     -2.165528     -0.349778
  C      -2.038086     -1.329867      0.700669
  C      -2.303084     -1.723281      2.013458
  C      -1.747726     -0.942858      3.139712
  O      -1.802064     -1.241954      4.325746
  C      -1.048637      0.383285      2.804233
  O      -1.590427      1.432269      2.679379
  Br      0.914148      0.153474      2.765463
  N      -2.972221     -2.862395      2.294575
  C      -6.148115     -5.987563      4.128980
  C      -7.189115     -6.920738      4.348270
  C      -8.500878     -6.495986      4.219499
  C      -8.766852     -5.163606      3.885262
  C      -7.692204     -4.296375      3.678361
  C      -8.028497     -2.875339      3.395845
  O      -9.140565     -2.403017      3.542678
  C      -6.923312     -1.959651      2.825207
  O      -6.189644     -2.224525      1.925394
  Br     -6.895598     -0.197863      3.701949
  N      -6.402270     -4.684896      3.793983
  C      -2.169117     -4.989947      5.738277
  C      -1.241332     -5.628533      6.584977
  C      -1.672990     -6.016260      7.844756
  C      -3.008616     -5.812200      8.208612
  C      -3.863571     -5.148407      7.325791
  C      -5.300808     -5.075585      7.731662
  O      -5.823012     -5.937280      8.410239
  C      -6.103914     -3.803690      7.380359
  O      -5.613113     -2.714576      7.268901
  Br     -8.022170     -4.101591      7.304691
  N      -3.443401     -4.669595      6.132286
  H      -3.422109     -4.018922     -0.873072
  H      -2.245030     -1.882601     -1.383106
  H      -1.499479     -0.405996      0.494161
  H      -6.957144     -7.956306      4.592562
  H      -9.322603     -7.194585      4.382655
  H      -9.781820     -4.781214      3.796497
  H      -0.223723     -5.818068      6.245170
  H      -0.986076     -6.505434      8.535965
  H      -3.400968     -6.157860      9.163330
  N      -4.334403     -2.445007      4.687272
  H      -4.633739     -1.748942      3.996010
  H      -3.410854     -2.131831      5.020997
  H      -4.984172     -2.408679      5.479432
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.628950853417
  N      -4.068092     -4.711743      1.802618
  C      -4.102906     -5.977173      1.104229
  C      -2.778483     -6.707665      1.372197
  N      -2.572526     -6.851494      2.809888
  C      -3.334302     -7.941118      3.416223
  C      -4.188179     -7.443026      4.593467
  N      -4.833714     -6.207704      4.218548
  Mo     -3.953097     -4.412244      3.850236
  N      -2.022499     -4.607519      4.437006
  C      -0.960521     -5.140075      3.609453
  C      -1.218197     -6.632994      3.300299
  H       0.023542     -5.020996      4.090467
  H      -0.933147     -4.560316      2.676121
  H      -1.091866     -7.216597      4.223246
  H      -0.459897     -6.989805      2.581823
  H      -4.914778     -8.216942      4.880645
  H      -3.548137     -7.271676      5.474239
  H      -4.005231     -8.360726      2.652782
  H      -2.674632     -8.760915      3.749280
  H      -4.254655     -5.843343      0.021547
  H      -4.952107     -6.565741      1.477529
  H      -1.956089     -6.105425      0.960469
  H      -2.765712     -7.685042      0.854875
  C      -3.393824     -3.650724      1.293604
  C      -3.113775     -3.341394     -0.059663
  C      -2.455440     -2.155742     -0.339781
  C      -2.046266     -1.317569      0.710177
  C      -2.316609     -1.707865      2.023201
  C      -1.759458     -0.926581      3.149545
  O      -1.837423     -1.210374      4.334076
  C      -1.004230      0.369228      2.812314
  O      -1.501737      1.437008      2.646210
  Br      0.958191      0.060672      2.837760
  N      -2.985563     -2.845531      2.307256
  C      -6.166193     -5.996968      4.129278
  C      -7.210367     -6.923617      4.348949
  C      -8.520123     -6.495901      4.205843
  C      -8.782023     -5.167552      3.851828
  C      -7.701916     -4.307318      3.644623
  C      -8.033838     -2.892288      3.317844
  O      -9.151639     -2.419476      3.431333
  C      -6.925296     -1.969703      2.755278
  O      -6.200473     -2.212110      1.842134
  Br     -6.913892     -0.219127      3.655827
  N      -6.417243     -4.696536      3.776794
  C      -2.153822     -4.980047      5.742079
  C      -1.211067     -5.608218      6.581452
  C      -1.627967     -6.008154      7.843733
  C      -2.960347     -5.823480      8.220623
  C      -3.831743     -5.168506      7.344983
  C      -5.264735     -5.096571      7.760298
  O      -5.784498     -5.957930      8.442461
  C      -6.061596     -3.815263      7.414084
  O      -5.561236     -2.729326      7.323352
  Br     -7.977840     -4.100650      7.309570
  N      -3.429737     -4.685123      6.149107
  H      -3.431395     -4.011982     -0.857474
  H      -2.248718     -1.874944     -1.373627
  H      -1.508648     -0.393712      0.501069
  H      -6.983399     -7.956492      4.608717
  H      -9.341893     -7.192621      4.372211
  H      -9.794685     -4.785197      3.744656
  H      -0.192570     -5.781930      6.235988
  H      -0.926670     -6.489743      8.526328
  H      -3.335417     -6.174893      9.180122
  N      -4.364363     -2.458081      4.696795
  H      -4.674528     -1.775791      3.995793
  H      -3.438094     -2.135187      5.019631
  H      -5.015138     -2.415217      5.488554
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.629708755476
  N      -4.070951     -4.701870      1.813445
  C      -4.112514     -5.965814      1.112232
  C      -2.792727     -6.703054      1.385428
  N      -2.592566     -6.842050      2.826326
  C      -3.352029     -7.938175      3.427811
  C      -4.203909     -7.446568      4.608576
  N      -4.846435     -6.209378      4.234855
  Mo     -3.954480     -4.422343      3.859653
  N      -2.016836     -4.605323      4.438308
  C      -0.961974     -5.144284      3.605489
  C      -1.231293     -6.637000      3.309669
  H       0.027068     -5.025613      4.077006
  H      -0.940887     -4.571527      2.667476
  H      -1.107417     -7.214446      4.236552
  H      -0.480445     -7.007514      2.589716
  H      -4.930865     -8.221110      4.892056
  H      -3.564465     -7.277723      5.489893
  H      -4.023212     -8.354527      2.663371
  H      -2.690065     -8.758103      3.755430
  H      -4.261511     -5.830252      0.029355
  H      -4.967098     -6.549189      1.483167
  H      -1.966218     -6.105329      0.974075
  H      -2.781201     -7.682895      0.873147
  C      -3.397980     -3.639341      1.304497
  C      -3.121734     -3.328548     -0.048607
  C      -2.461198     -2.145234     -0.330359
  C      -2.046646     -1.308658      0.717738
  C      -2.317510     -1.697697      2.030205
  C      -1.767732     -0.912235      3.156652
  O      -1.878478     -1.172997      4.347029
  C      -0.979936      0.361783      2.815559
  O      -1.436926      1.444735      2.644711
  Br      0.951872     -0.009894      2.863674
  N      -2.988865     -2.834477      2.317217
  C      -6.178384     -5.999849      4.124436
  C      -7.223609     -6.923617      4.343029
  C      -8.531059     -6.494942      4.184734
  C      -8.788728     -5.170305      3.815698
  C      -7.706037     -4.312286      3.611474
  C      -8.032843     -2.901994      3.260210
  O      -9.146889     -2.431074      3.339848
  C      -6.926681     -1.975134      2.708137
  O      -6.221014     -2.197403      1.775528
  Br     -6.902466     -0.245536      3.701731
  N      -6.424294     -4.702670      3.759302
  C      -2.136969     -4.972700      5.743950
  C      -1.183630     -5.590250      6.579938
  C      -1.587885     -5.995314      7.843476
  C      -2.920642     -5.824912      8.230761
  C      -3.800906     -5.177310      7.360794
  C      -5.230916     -5.106265      7.783617
  O      -5.750858     -5.957925      8.472140
  C      -6.025757     -3.831049      7.429621
  O      -5.526774     -2.742227      7.359605
  Br     -7.936419     -4.135403      7.269547
  N      -3.412300     -4.692142      6.161171
  H      -3.443934     -3.997570     -0.845203
  H      -2.257702     -1.863675     -1.363643
  H      -1.509243     -0.384951      0.506746
  H      -7.000619     -7.953993      4.615853
  H      -9.354400     -7.189846      4.351380
  H      -9.799227     -4.787896      3.694300
  H      -0.164921     -5.751232      6.230194
  H      -0.876073     -6.468591      8.520741
  H      -3.285040     -6.178926      9.193316
  N      -4.392354     -2.469493      4.692126
  H      -4.709422     -1.800425      3.984146
  H      -3.468808     -2.132141      5.006963
  H      -5.040503     -2.423110      5.485104
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.630578818380
  N      -4.074298     -4.690252      1.827577
  C      -4.129907     -5.951259      1.121363
  C      -2.816628     -6.700554      1.393782
  N      -2.615927     -6.837252      2.835633
  C      -3.374895     -7.935923      3.437203
  C      -4.216854     -7.445756      4.624716
  N      -4.856696     -6.205314      4.256076
  Mo     -3.954294     -4.433978      3.872156
  N      -2.011862     -4.606129      4.436499
  C      -0.967091     -5.152223      3.594476
  C      -1.249402     -6.644185      3.312335
  H       0.028439     -5.036457      4.054047
  H      -0.954063     -4.584994      2.652964
  H      -1.128317     -7.214455      4.245072
  H      -0.505138     -7.029538      2.591488
  H      -4.944888     -8.218568      4.908644
  H      -3.573144     -7.279086      5.502647
  H      -4.051428     -8.347707      2.675402
  H      -2.711737     -8.757766      3.757204
  H      -4.278669     -5.812463      0.039249
  H      -4.990105     -6.527327      1.491942
  H      -1.984198     -6.111413      0.979626
  H      -2.814299     -7.682997      0.886149
  C      -3.401738     -3.625394      1.318924
  C      -3.119660     -3.317498     -0.034545
  C      -2.453490     -2.137779     -0.316043
  C      -2.040275     -1.300196      0.731755
  C      -2.319648     -1.684505      2.044192
  C      -1.776212     -0.897609      3.172986
  O      -1.911497     -1.150454      4.364967
  C      -0.960634      0.357397      2.829621
  O      -1.394516      1.443036      2.611689
  Br      0.962927     -0.037179      2.962189
  N      -2.995496     -2.818736      2.332703
  C      -6.190850     -5.996967      4.126500
  C      -7.240095     -6.919074      4.337237
  C      -8.546735     -6.489929      4.168097
  C      -8.801205     -5.168285      3.791346
  C      -7.714634     -4.313013      3.586935
  C      -8.045226     -2.911667      3.208301
  O      -9.166456     -2.451230      3.239723
  C      -6.936134     -1.982501      2.651020
  O      -6.226356     -2.191482      1.717306
  Br     -6.942533     -0.245254      3.602019
  N      -6.432303     -4.703942      3.745716
  C      -2.115233     -4.966859      5.745078
  C      -1.148054     -5.569213      6.575544
  C      -1.535649     -5.977376      7.842345
  C      -2.868007     -5.823350      8.242106
  C      -3.761376     -5.187538      7.378644
  C      -5.189656     -5.122880      7.809299
  O      -5.706423     -5.977633      8.501456
  C      -5.988389     -3.857389      7.444053
  O      -5.501278     -2.763400      7.387635
  Br     -7.893271     -4.182966      7.233782
  N      -3.390443     -4.705674      6.174144
  H      -3.442893     -3.985402     -0.831127
  H      -2.244400     -1.858760     -1.348964
  H      -1.502034     -0.376924      0.520992
  H      -7.022219     -7.947900      4.620284
  H      -9.372293     -7.184132      4.334045
  H      -9.811833     -4.785166      3.661099
  H      -0.129983     -5.717361      6.218888
  H      -0.810753     -6.439728      8.512491
  H      -3.220608     -6.178361      9.208203
  N      -4.407648     -2.483809      4.699322
  H      -4.729350     -1.829558      3.986088
  H      -3.489975     -2.134498      5.007059
  H      -5.054539     -2.435074      5.490771
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.631353543607
  N      -4.080803     -4.680622      1.835712
  C      -4.141778     -5.939470      1.126672
  C      -2.832265     -6.692377      1.400799
  N      -2.632392     -6.826425      2.843607
  C      -3.385238     -7.931170      3.444206
  C      -4.226380     -7.446656      4.635677
  N      -4.870406     -6.207250      4.272592
  Mo     -3.961085     -4.444316      3.880725
  N      -2.011529     -4.594746      4.435348
  C      -0.975948     -5.147933      3.586769
  C      -1.263844     -6.638404      3.317424
  H       0.023483     -5.031162      4.036466
  H      -0.970392     -4.586136      2.642181
  H      -1.145516     -7.202203      4.253961
  H      -0.524342     -7.033303      2.598374
  H      -4.952373     -8.222457      4.918793
  H      -3.579844     -7.278079      5.511339
  H      -4.062366     -8.344399      2.683312
  H      -2.714761     -8.748692      3.758381
  H      -4.286644     -5.797375      0.044643
  H      -5.004501     -6.512976      1.493909
  H      -1.999124     -6.105294      0.987200
  H      -2.830387     -7.675993      0.897143
  C      -3.409670     -3.613126      1.328226
  C      -3.129241     -3.304446     -0.026011
  C      -2.459126     -2.126443     -0.306914
  C      -2.043321     -1.290290      0.742216
  C      -2.324689     -1.675094      2.054405
  C      -1.788929     -0.891106      3.188601
  O      -1.956744     -1.133367      4.376779
  C      -0.924112      0.330306      2.854203
  O      -1.317486      1.431376      2.624632
  Br      0.993127     -0.136681      2.999048
  N      -3.001369     -2.807498      2.341063
  C      -6.201536     -5.999448      4.128030
  C      -7.255351     -6.916020      4.341747
  C      -8.558397     -6.485964      4.155318
  C      -8.806122     -5.168455      3.762669
  C      -7.716415     -4.317670      3.560429
  C      -8.036104     -2.922193      3.155821
  O      -9.163452     -2.461548      3.156692
  C      -6.922848     -2.003658      2.599331
  O      -6.230525     -2.193752      1.649894
  Br     -6.896497     -0.282161      3.569828
  N      -6.435982     -4.710789      3.735774
  C      -2.102325     -4.954851      5.746515
  C      -1.122254     -5.547596      6.569849
  C      -1.494411     -5.961003      7.840293
  C      -2.824538     -5.821101      8.250749
  C      -3.731581     -5.194257      7.393427
  C      -5.156567     -5.137681      7.836675
  O      -5.662373     -5.990236      8.539890
  C      -5.968035     -3.876469      7.461563
  O      -5.496073     -2.776404      7.414307
  Br     -7.865834     -4.224261      7.229565
  N      -3.378371     -4.711766      6.184830
  H      -3.454633     -3.971345     -0.823764
  H      -2.248357     -1.848147     -1.340522
  H      -1.504184     -0.367410      0.532827
  H      -7.043745     -7.940925      4.642081
  H      -9.387190     -7.175412      4.322463
  H      -9.814200     -4.784995      3.616125
  H      -0.105248     -5.684352      6.205063
  H      -0.758234     -6.415662      8.504319
  H      -3.165278     -6.178783      9.220459
  N      -4.448805     -2.491979      4.697825
  H      -4.798418     -1.850750      3.977294
  H      -3.529119     -2.116700      4.987054
  H      -5.091477     -2.451257      5.496227
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.632184986538
  N      -4.076824     -4.663960      1.838987
  C      -4.153616     -5.918299      1.123581
  C      -2.855027     -6.687226      1.400753
  N      -2.660545     -6.819017      2.846592
  C      -3.410491     -7.929381      3.446346
  C      -4.240309     -7.451926      4.648274
  N      -4.885828     -6.211581      4.294553
  Mo     -3.966721     -4.451454      3.884360
  N      -2.013378     -4.591771      4.431864
  C      -0.987844     -5.148944      3.573188
  C      -1.286289     -6.638879      3.314502
  H       0.017452     -5.034649      4.010419
  H      -0.990006     -4.590900      2.626406
  H      -1.168897     -7.197322      4.254021
  H      -0.552937     -7.044878      2.593880
  H      -4.965394     -8.228850      4.932723
  H      -3.585761     -7.284108      5.518756
  H      -4.092663     -8.336493      2.686869
  H      -2.735142     -8.746661      3.749848
  H      -4.292365     -5.768920      0.041959
  H      -5.024477     -6.482589      1.486680
  H      -2.015955     -6.109072      0.986960
  H      -2.860780     -7.672580      0.901749
  C      -3.410009     -3.595546      1.336727
  C      -3.122237     -3.283975     -0.017909
  C      -2.451164     -2.106120     -0.292516
  C      -2.040045     -1.272317      0.761278
  C      -2.329030     -1.659275      2.071758
  C      -1.797875     -0.886520      3.215737
  O      -1.986898     -1.131159      4.400674
  C      -0.902292      0.310381      2.889798
  O      -1.259547      1.410065      2.613276
  Br      0.997732     -0.193894      3.115192
  N      -3.009770     -2.789853      2.351871
  C      -6.212199     -6.000768      4.144706
  C      -7.267712     -6.914485      4.362992
  C      -8.568421     -6.481668      4.169605
  C      -8.811824     -5.168914      3.758612
  C      -7.719921     -4.323043      3.543054
  C      -8.030941     -2.945133      3.081166
  O      -9.163064     -2.488614      3.037557
  C      -6.921705     -2.037002      2.513092
  O      -6.222989     -2.239212      1.573159
  Br     -6.925070     -0.283370      3.442268
  N      -6.441773     -4.720986      3.733108
  C      -2.089487     -4.949794      5.744317
  C      -1.096012     -5.530539      6.560884
  C      -1.449642     -5.947758      7.834767
  C      -2.777466     -5.819334      8.260873
  C      -3.696002     -5.200247      7.411611
  C      -5.116223     -5.144799      7.872114
  O      -5.613701     -5.987126      8.592777
  C      -5.935435     -3.893734      7.479755
  O      -5.477689     -2.788621      7.414714
  Br     -7.830959     -4.262310      7.241643
  N      -3.362375     -4.721981      6.194849
  H      -3.440847     -3.950313     -0.820528
  H      -2.232372     -1.826257     -1.324700
  H      -1.500407     -0.348790      0.557601
  H      -7.061850     -7.936088      4.679428
  H      -9.399383     -7.166296      4.342178
  H      -9.817404     -4.785648      3.597176
  H      -0.080950     -5.656086      6.186429
  H      -0.701932     -6.395658      8.491254
  H      -3.105438     -6.177885      9.235370
  N      -4.470926     -2.500128      4.698250
  H      -4.835870     -1.873590      3.971841
  H      -3.557746     -2.097024      4.984593
  H      -5.113810     -2.467930      5.496448
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.633016274905
  N      -4.078439     -4.653860      1.844036
  C      -4.167042     -5.904858      1.124347
  C      -2.875920     -6.684892      1.407678
  N      -2.686350     -6.807370      2.856953
  C      -3.432461     -7.923245      3.455055
  C      -4.247518     -7.449122      4.668131
  N      -4.893357     -6.207657      4.322487
  Mo     -3.963428     -4.460925      3.889715
  N      -2.006811     -4.594063      4.429285
  C      -0.989289     -5.157183      3.564608
  C      -1.304141     -6.644652      3.314583
  H       0.019960     -5.049802      3.993677
  H      -0.994565     -4.600536      2.617221
  H      -1.187777     -7.198631      4.256616
  H      -0.582286     -7.064366      2.591267
  H      -4.971033     -8.224501      4.960492
  H      -3.581817     -7.281840      5.530570
  H      -4.123338     -8.322350      2.699067
  H      -2.754586     -8.743020      3.745879
  H      -4.298863     -5.751662      0.042100
  H      -5.044726     -6.461454      1.483106
  H      -2.031382     -6.115529      0.993125
  H      -2.886722     -7.673825      0.915349
  C      -3.411388     -3.583540      1.345708
  C      -3.123288     -3.263927     -0.006962
  C      -2.450004     -2.086581     -0.276556
  C      -2.033167     -1.260035      0.778506
  C      -2.323979     -1.652357      2.086360
  C      -1.799346     -0.883508      3.235702
  O      -2.010339     -1.120398      4.417755
  C      -0.880909      0.297132      2.916503
  O      -1.215005      1.406924      2.654683
  Br      1.004625     -0.259119      3.118990
  N      -3.009316     -2.780207      2.361427
  C      -6.219090     -5.995476      4.152790
  C      -7.275593     -6.910577      4.367556
  C      -8.574630     -6.479196      4.161514
  C      -8.812914     -5.168152      3.737691
  C      -7.720576     -4.323841      3.519447
  C      -8.030153     -2.955843      3.028276
  O      -9.161996     -2.507864      2.951735
  C      -6.925679     -2.051249      2.456306
  O      -6.246487     -2.256038      1.503272
  Br     -6.908186     -0.295007      3.399381
  N      -6.443945     -4.720586      3.724654
  C      -2.073278     -4.944225      5.743987
  C      -1.071127     -5.515284      6.556207
  C      -1.411565     -5.929022      7.834653
  C      -2.736713     -5.806739      8.271116
  C      -3.665266     -5.198075      7.426125
  C      -5.081650     -5.152119      7.897851
  O      -5.561570     -5.985037      8.639254
  C      -5.924230     -3.923430      7.484634
  O      -5.494026     -2.808724      7.402749
  Br     -7.814821     -4.332248      7.252593
  N      -3.344993     -4.723659      6.202916
  H      -3.443564     -3.923376     -0.811967
  H      -2.234018     -1.801591     -1.305888
  H      -1.491442     -0.336828      0.578953
  H      -7.072072     -7.929552      4.694292
  H      -9.408318     -7.161074      4.331596
  H      -9.816666     -4.786736      3.563956
  H      -0.057751     -5.634747      6.173734
  H      -0.656259     -6.369264      8.487458
  H      -3.056418     -6.162828      9.248782
  N      -4.494783     -2.513205      4.684770
  H      -4.871739     -1.904019      3.954418
  H      -3.595603     -2.085773      4.965145
  H      -5.133340     -2.486460      5.484698
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.633784313402
  N      -4.075325     -4.642025      1.839787
  C      -4.173118     -5.889318      1.114594
  C      -2.891896     -6.681485      1.408085
  N      -2.713629     -6.799670      2.861210
  C      -3.460173     -7.919308      3.455751
  C      -4.258412     -7.449770      4.680923
  N      -4.906840     -6.207075      4.347065
  Mo     -3.965530     -4.469352      3.886865
  N      -2.007681     -4.593283      4.420725
  C      -0.998718     -5.164500      3.550184
  C      -1.326589     -6.650515      3.313961
  H       0.014401     -5.060973      3.970444
  H      -1.007600     -4.611018      2.600702
  H      -1.215323     -7.196140      4.262155
  H      -0.612066     -7.087616      2.593635
  H      -4.979275     -8.224567      4.981134
  H      -3.580299     -7.286486      5.534623
  H      -4.161310     -8.304893      2.702711
  H      -2.783725     -8.745252      3.732013
  H      -4.293051     -5.730899      0.031607
  H      -5.059476     -6.437778      1.464783
  H      -2.039053     -6.121054      0.998214
  H      -2.906657     -7.671852      0.919419
  C      -3.407991     -3.570316      1.348701
  C      -3.111716     -3.243160     -0.000893
  C      -2.435801     -2.064573     -0.260082
  C      -2.023507     -1.243651      0.801680
  C      -2.323510     -1.642330      2.106102
  C      -1.812408     -0.875572      3.265017
  O      -2.048256     -1.105408      4.443202
  C      -0.872148      0.291216      2.957144
  O      -1.183920      1.406331      2.691814
  Br      0.997237     -0.307999      3.177994
  N      -3.012271     -2.769616      2.369306
  C      -6.229318     -5.990567      4.172589
  C      -7.290118     -6.900502      4.393160
  C      -8.587425     -6.464491      4.183431
  C      -8.817306     -5.155952      3.741496
  C      -7.721021     -4.321704      3.509253
  C      -8.022468     -2.966499      2.976188
  O      -9.149435     -2.517635      2.869017
  C      -6.913156     -2.090942      2.366373
  O      -6.248638     -2.334952      1.413185
  Br     -6.850871     -0.308958      3.273240
  N      -6.446387     -4.722058      3.725958
  C      -2.062721     -4.938904      5.737714
  C      -1.048909     -5.500099      6.541774
  C      -1.371731     -5.908600      7.826473
  C      -2.691328     -5.791073      8.277268
  C      -3.633588     -5.194644      7.438726
  C      -5.042770     -5.159585      7.929144
  O      -5.499766     -5.980915      8.697061
  C      -5.914524     -3.962703      7.497077
  O      -5.515246     -2.838627      7.392327
  Br     -7.798371     -4.435129      7.283800
  N      -3.331146     -4.725940      6.207518
  H      -3.425140     -3.897761     -0.812452
  H      -2.213688     -1.775340     -1.287329
  H      -1.478624     -0.320391      0.611051
  H      -7.090176     -7.916545      4.731412
  H      -9.427091     -7.137486      4.360753
  H      -9.820138     -4.772264      3.560191
  H      -0.038495     -5.611631      6.148727
  H      -0.607254     -6.339346      8.473650
  H      -2.999386     -6.142458      9.259976
  N      -4.523829     -2.527453      4.671555
  H      -4.920006     -1.934126      3.940250
  H      -3.640516     -2.070393      4.945976
  H      -5.158249     -2.513226      5.475014
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.634526587584
  N      -4.077644     -4.630593      1.843396
  C      -4.186539     -5.873353      1.113089
  C      -2.914359     -6.675352      1.410392
  N      -2.740824     -6.787681      2.865797
  C      -3.485777     -7.912174      3.455651
  C      -4.264951     -7.447217      4.694413
  N      -4.914988     -6.201864      4.375550
  Mo     -3.964821     -4.477936      3.892278
  N      -2.005200     -4.595182      4.417603
  C      -1.003847     -5.171761      3.540991
  C      -1.347357     -6.654500      3.309715
  H       0.012418     -5.074235      3.955016
  H      -1.014967     -4.617917      2.591831
  H      -1.236443     -7.196157      4.259854
  H      -0.645169     -7.105292      2.587451
  H      -4.982931     -8.221014      5.003859
  H      -3.573892     -7.291198      5.538619
  H      -4.199720     -8.283846      2.707778
  H      -2.811700     -8.745863      3.713610
  H      -4.299801     -5.710394      0.030488
  H      -5.079715     -6.414534      1.457262
  H      -2.055308     -6.124781      1.000769
  H      -2.936917     -7.667439      0.926272
  C      -3.407837     -3.557220      1.356551
  C      -3.109279     -3.224982      0.009857
  C      -2.428052     -2.047472     -0.243311
  C      -2.012437     -1.234591      0.821993
  C      -2.318491     -1.638655      2.123519
  C      -1.816040     -0.872132      3.286998
  O      -2.081535     -1.086085      4.462101
  C      -0.850214      0.281611      2.989353
  O      -1.139917      1.403994      2.730134
  Br      1.006936     -0.355727      3.205572
  N      -3.012373     -2.761966      2.380443
  C      -6.237397     -5.987729      4.185854
  C      -7.299859     -6.895669      4.405061
  C      -8.595481     -6.459798      4.184174
  C      -8.819228     -5.154444      3.727593
  C      -7.720833     -4.325596      3.490756
  C      -8.019558     -2.984532      2.920769
  O      -9.145922     -2.536450      2.794999
  C      -6.910332     -2.120265      2.299845
  O      -6.259326     -2.379898      1.340776
  Br     -6.824082     -0.326386      3.174425
  N      -6.448525     -4.721489      3.721231
  C      -2.048710     -4.932369      5.737239
  C      -1.024864     -5.483207      6.535172
  C      -1.334664     -5.886123      7.824798
  C      -2.649438     -5.772883      8.285706
  C      -3.604186     -5.188404      7.451623
  C      -5.009275     -5.164981      7.950792
  O      -5.443216     -5.974734      8.745161
  C      -5.905763     -3.992225      7.506100
  O      -5.530918     -2.861057      7.386359
  Br     -7.782139     -4.501928      7.308405
  N      -3.313873     -4.726624      6.215501
  H      -3.423520     -3.874185     -0.805195
  H      -2.205102     -1.754281     -1.269298
  H      -1.461909     -0.313652      0.636354
  H      -7.100481     -7.908280      4.753555
  H      -9.438590     -7.128720      4.361025
  H      -9.820184     -4.773986      3.533567
  H      -0.016955     -5.590706      6.134196
  H      -0.562462     -6.309852      8.467592
  H      -2.948020     -6.121212      9.272157
  N      -4.545451     -2.544510      4.667741
  H      -4.962030     -1.966741      3.932864
  H      -3.674863     -2.060982      4.936203
  H      -5.177623     -2.541398      5.474125
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.635285054765
  N      -4.077710     -4.618358      1.835346
  C      -4.187297     -5.857211      1.098849
  C      -2.925177     -6.667617      1.407992
  N      -2.765131     -6.777797      2.867039
  C      -3.515526     -7.904638      3.447505
  C      -4.279325     -7.447767      4.698682
  N      -4.930446     -6.198779      4.396022
  Mo     -3.971880     -4.485258      3.887572
  N      -2.010230     -4.589724      4.408328
  C      -1.015783     -5.174152      3.527869
  C      -1.370844     -6.655210      3.311374
  H       0.002918     -5.079336      3.936112
  H      -1.028730     -4.624202      2.576461
  H      -1.267101     -7.184649      4.270245
  H      -0.674687     -7.127160      2.596720
  H      -4.996015     -8.222933      5.010923
  H      -3.580061     -7.304009      5.539420
  H      -4.241337     -8.255879      2.700795
  H      -2.850609     -8.751301      3.686692
  H      -4.287630     -5.690968      0.015732
  H      -5.088493     -6.392809      1.430735
  H      -2.057205     -6.127136      1.004900
  H      -2.952314     -7.660648      0.926118
  C      -3.404796     -3.543879      1.356385
  C      -3.098962     -3.206625      0.014501
  C      -2.411906     -2.028904     -0.227135
  C      -1.999681     -1.223715      0.845693
  C      -2.318252     -1.633839      2.142660
  C      -1.832487     -0.867049      3.313462
  O      -2.131014     -1.066060      4.482870
  C      -0.842471      0.274777      3.034989
  O      -1.107968      1.404858      2.782284
  Br      1.001631     -0.396818      3.268871
  N      -3.016318     -2.756222      2.388311
  C      -6.250810     -5.986059      4.203391
  C      -7.315277     -6.886660      4.428925
  C      -8.609174     -6.446384      4.203790
  C      -8.826064     -5.145234      3.730892
  C      -7.722235     -4.327741      3.483190
  C      -8.012232     -3.001784      2.873190
  O      -9.132397     -2.537550      2.744568
  C      -6.889450     -2.181275      2.205699
  O      -6.260908     -2.494340      1.245533
  Br     -6.734674     -0.366950      3.005407
  N      -6.452191     -4.722743      3.723608
  C      -2.041172     -4.922137      5.728957
  C      -1.003714     -5.462469      6.518007
  C      -1.295259     -5.863698      7.812499
  C      -2.604607     -5.757547      8.287334
  C      -3.574708     -5.185641      7.460205
  C      -4.971527     -5.170958      7.978385
  O      -5.378392     -5.965603      8.803745
  C      -5.896325     -4.019134      7.533320
  O      -5.541258     -2.883916      7.395761
  Br     -7.767498     -4.554934      7.376810
  N      -3.301595     -4.728424      6.218048
  H      -3.411066     -3.849560     -0.806836
  H      -2.185143     -1.730509     -1.250738
  H      -1.443274     -0.304106      0.670039
  H      -7.115332     -7.895697      4.786786
  H      -9.457107     -7.107394      4.386283
  H      -9.826393     -4.767348      3.528437
  H       0.001183     -5.563004      6.107245
  H      -0.512054     -6.280810      8.446989
  H      -2.892197     -6.103202      9.278579
  N      -4.575907     -2.562131      4.667384
  H      -5.006421     -1.996481      3.932743
  H      -3.719370     -2.055257      4.935381
  H      -5.207088     -2.571109      5.474247
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.635948897998
  N      -4.080986     -4.609253      1.834590
  C      -4.198140     -5.844349      1.093692
  C      -2.945819     -6.665471      1.407744
  N      -2.790620     -6.770564      2.869066
  C      -3.543966     -7.898430      3.443651
  C      -4.289041     -7.446678      4.705933
  N      -4.937739     -6.192546      4.417705
  Mo     -3.970578     -4.494005      3.888368
  N      -2.006499     -4.589416      4.401352
  C      -1.021733     -5.185838      3.516730
  C      -1.392408     -6.663849      3.310702
  H       0.000247     -5.096480      3.918210
  H      -1.036354     -4.640585      2.562535
  H      -1.293360     -7.186678      4.273225
  H      -0.705610     -7.152326      2.598000
  H      -5.004117     -8.221089      5.022597
  H      -3.580559     -7.312130      5.539176
  H      -4.282617     -8.232469      2.702028
  H      -2.885637     -8.755389      3.663502
  H      -4.292600     -5.674815      0.010744
  H      -5.106595     -6.372693      1.418891
  H      -2.071157     -6.136196      1.004027
  H      -2.981504     -7.661202      0.932538
  C      -3.402007     -3.532048      1.360619
  C      -3.086746     -3.192925      0.021309
  C      -2.390832     -2.018211     -0.212101
  C      -1.985017     -1.216408      0.867675
  C      -2.318233     -1.627602      2.161508
  C      -1.850487     -0.857486      3.336978
  O      -2.175239     -1.044837      4.500448
  C      -0.843524      0.275417      3.078133
  O      -1.091110      1.412552      2.836183
  Br      0.990346     -0.422873      3.327489
  N      -3.020022     -2.749175      2.400282
  C      -6.260504     -5.982121      4.213123
  C      -7.328484     -6.876898      4.438675
  C      -8.620559     -6.435361      4.206639
  C      -8.833783     -5.138824      3.723556
  C      -7.725081     -4.328781      3.471408
  C      -8.010508     -3.013893      2.833985
  O      -9.125076     -2.537110      2.707382
  C      -6.879069     -2.226098      2.129859
  O      -6.271235     -2.576043      1.169418
  Br     -6.678725     -0.400056      2.884414
  N      -6.456376     -4.720882      3.720123
  C      -2.025279     -4.912841      5.724833
  C      -0.976856     -5.441880      6.507138
  C      -1.255137     -5.837933      7.806047
  C      -2.560675     -5.737287      8.292220
  C      -3.542950     -5.177203      7.470393
  C      -4.935814     -5.167974      7.998467
  O      -5.327940     -5.952812      8.842789
  C      -5.878471     -4.040217      7.544294
  O      -5.539071     -2.899835      7.405899
  Br     -7.735400     -4.616921      7.379500
  N      -3.281855     -4.726634      6.225023
  H      -3.397405     -3.832101     -0.804885
  H      -2.154995     -1.718881     -1.235220
  H      -1.423961     -0.298228      0.698780
  H      -7.129748     -7.883597      4.803769
  H      -9.470118     -7.093574      4.391916
  H      -9.833195     -4.761715      3.514735
  H       0.024728     -5.539775      6.089579
  H      -0.463066     -6.246251      8.434895
  H      -2.836786     -6.078537      9.288306
  N      -4.601750     -2.581026      4.668812
  H      -5.057997     -2.028240      3.933522
  H      -3.752119     -2.048319      4.928794
  H      -5.228949     -2.604912      5.480401
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.636639412554
  N      -4.086687     -4.595784      1.828778
  C      -4.205787     -5.825954      1.081436
  C      -2.962962     -6.655760      1.403349
  N      -2.816687     -6.758392      2.867136
  C      -3.576598     -7.887439      3.434265
  C      -4.302965     -7.445800      4.710491
  N      -4.950566     -6.187610      4.437930
  Mo     -3.980494     -4.499869      3.885379
  N      -2.011110     -4.585500      4.395143
  C      -1.033460     -5.190416      3.508623
  C      -1.417841     -6.664715      3.312939
  H      -0.009668     -5.107208      3.906091
  H      -1.047073     -4.649687      2.552183
  H      -1.327585     -7.180268      4.280007
  H      -0.737979     -7.168939      2.605442
  H      -5.016537     -8.220963      5.028705
  H      -3.585657     -7.319198      5.537141
  H      -4.328905     -8.200006      2.696931
  H      -2.925488     -8.755575      3.631276
  H      -4.290715     -5.651859     -0.001539
  H      -5.121149     -6.349137      1.395677
  H      -2.081884     -6.135156      1.003218
  H      -3.004233     -7.653248      0.933267
  C      -3.403847     -3.518562      1.363161
  C      -3.085401     -3.172630      0.026932
  C      -2.382506     -2.000521     -0.195500
  C      -1.974882     -1.208958      0.890622
  C      -2.317971     -1.625181      2.179161
  C      -1.863061     -0.861701      3.360251
  O      -2.210692     -1.044799      4.518585
  C      -0.836743      0.257650      3.123561
  O      -1.059077      1.404775      2.905796
  Br      0.984562     -0.481040      3.370879
  N      -3.025339     -2.745723      2.409748
  C      -6.272221     -5.981550      4.223021
  C      -7.341302     -6.871387      4.451028
  C      -8.630608     -6.426190      4.210947
  C      -8.840117     -5.134105      3.716789
  C      -7.726413     -4.330626      3.459739
  C      -7.995290     -3.027339      2.794608
  O      -9.100157     -2.524548      2.678384
  C      -6.852047     -2.298316      2.051518
  O      -6.276649     -2.704197      1.092386
  Br     -6.580272     -0.457937      2.734748
  N      -6.460886     -4.724150      3.719789
  C      -2.016667     -4.897770      5.719086
  C      -0.954224     -5.407034      6.496685
  C      -1.214632     -5.796434      7.800579
  C      -2.517485     -5.709101      8.298956
  C      -3.513122     -5.169017      7.480907
  C      -4.900808     -5.169954      8.023848
  O      -5.274825     -5.941268      8.889835
  C      -5.866819     -4.069511      7.557797
  O      -5.547094     -2.924040      7.407579
  Br     -7.708231     -4.684430      7.400715
  N      -3.268876     -4.726235      6.230022
  H      -3.400640     -3.803104     -0.803600
  H      -2.144125     -1.695113     -1.215702
  H      -1.408153     -0.292709      0.730595
  H      -7.144983     -7.874981      4.825304
  H      -9.482158     -7.081080      4.399243
  H      -9.837784     -4.757791      3.499788
  H       0.044178     -5.498202      6.071712
  H      -0.410726     -6.189630      8.423166
  H      -2.780394     -6.044300      9.300677
  N      -4.624271     -2.597296      4.678087
  H      -5.089717     -2.054989      3.940894
  H      -3.780075     -2.057192      4.936434
  H      -5.249891     -2.632108      5.489495
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.637430574230
  N      -4.086915     -4.589079      1.821250
  C      -4.207305     -5.815440      1.068026
  C      -2.971854     -6.652589      1.400412
  N      -2.838466     -6.745696      2.868403
  C      -3.603012     -7.878442      3.425121
  C      -4.318571     -7.449868      4.710925
  N      -4.960451     -6.185787      4.450378
  Mo     -3.982439     -4.508287      3.877467
  N      -2.006698     -4.585167      4.386857
  C      -1.036094     -5.201767      3.500574
  C      -1.437064     -6.672505      3.317296
  H      -0.010390     -5.126282      3.893800
  H      -1.047453     -4.668446      2.539907
  H      -1.358948     -7.182070      4.288409
  H      -0.763366     -7.192843      2.614242
  H      -5.033720     -8.226282      5.022518
  H      -3.598327     -7.329260      5.536165
  H      -4.363475     -8.171588      2.687980
  H      -2.955991     -8.754085      3.601477
  H      -4.283334     -5.636955     -0.015159
  H      -5.128961     -6.333750      1.373327
  H      -2.085361     -6.137932      1.003927
  H      -3.012892     -7.653805      0.938582
  C      -3.400638     -3.509129      1.366666
  C      -3.069171     -3.156902      0.033111
  C      -2.360878     -1.987114     -0.176500
  C      -1.963316     -1.201105      0.918295
  C      -2.321595     -1.619387      2.201401
  C      -1.887720     -0.855958      3.387052
  O      -2.253572     -1.034480      4.541485
  C      -0.853708      0.255662      3.170110
  O      -1.059329      1.409787      2.981484
  Br      0.962554     -0.505182      3.395450
  N      -3.033229     -2.741193      2.422528
  C      -6.282578     -5.979468      4.224784
  C      -7.353677     -6.867480      4.453676
  C      -8.641898     -6.421112      4.211963
  C      -8.852499     -5.130911      3.715205
  C      -7.735800     -4.331854      3.451166
  C      -7.994125     -3.033074      2.774179
  O      -9.085635     -2.501205      2.686149
  C      -6.848622     -2.366408      1.971356
  O      -6.318921     -2.834310      1.015746
  Br     -6.510561     -0.507588      2.572082
  N      -6.471233     -4.727362      3.715045
  C      -2.003231     -4.887846      5.713062
  C      -0.930265     -5.384141      6.486734
  C      -1.178443     -5.775825      7.792316
  C      -2.481060     -5.702024      8.301695
  C      -3.483806     -5.167599      7.489745
  C      -4.867170     -5.165345      8.045880
  O      -5.236119     -5.928977      8.919142
  C      -5.836738     -4.060058      7.582020
  O      -5.513455     -2.914982      7.433458
  Br     -7.679099     -4.655582      7.433065
  N      -3.252037     -4.724893      6.235528
  H      -3.380015     -3.782969     -0.803386
  H      -2.110641     -1.677744     -1.192631
  H      -1.393831     -0.284805      0.768547
  H      -7.161107     -7.870409      4.832100
  H      -9.491452     -7.077214      4.404010
  H      -9.849002     -4.751579      3.497664
  H       0.066916     -5.467982      6.057394
  H      -0.365641     -6.160941      8.409309
  H      -2.732406     -6.038705      9.306245
  N      -4.651207     -2.614053      4.678161
  H      -5.126847     -2.080253      3.942817
  H      -3.811168     -2.063372      4.931277
  H      -5.269406     -2.657809      5.493652
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.638225014149
  N      -4.094554     -4.579276      1.816832
  C      -4.216955     -5.803615      1.060259
  C      -2.986769     -6.647414      1.397497
  N      -2.860529     -6.741352      2.866831
  C      -3.634225     -7.872538      3.419469
  C      -4.334280     -7.449436      4.715053
  N      -4.970361     -6.179181      4.463699
  Mo     -3.988269     -4.512465      3.871740
  N      -2.003666     -4.583722      4.382592
  C      -1.041421     -5.214075      3.497678
  C      -1.458797     -6.680912      3.323077
  H      -0.014307     -5.149154      3.888079
  H      -1.047771     -4.688072      2.532881
  H      -1.391506     -7.187316      4.296112
  H      -0.790472     -7.210339      2.622396
  H      -5.051626     -8.222557      5.026251
  H      -3.606459     -7.331899      5.533757
  H      -4.406169     -8.146081      2.686487
  H      -2.991678     -8.755392      3.575120
  H      -4.287336     -5.621275     -0.022972
  H      -5.142537     -6.318308      1.359616
  H      -2.095979     -6.136494      1.005093
  H      -3.029139     -7.649868      0.940092
  C      -3.406253     -3.499771      1.372521
  C      -3.068908     -3.141544      0.040357
  C      -2.355117     -1.974497     -0.159190
  C      -1.959389     -1.197394      0.941545
  C      -2.325279     -1.619186      2.219439
  C      -1.902170     -0.862449      3.409743
  O      -2.273080     -1.050048      4.561280
  C      -0.868569      0.245963      3.210581
  O      -1.063894      1.405816      3.058022
  Br      0.947499     -0.538135      3.411314
  N      -3.041532     -2.740342      2.433341
  C      -6.291062     -5.977329      4.219532
  C      -7.365356     -6.865741      4.444269
  C      -8.652401     -6.418365      4.194099
  C      -8.860888     -5.128963      3.695311
  C      -7.741845     -4.331285      3.431986
  C      -7.982489     -3.029335      2.759841
  O      -9.056081     -2.461145      2.709592
  C      -6.839904     -2.437034      1.904910
  O      -6.366983     -2.968479      0.953319
  Br     -6.413556     -0.564615      2.428148
  N      -6.479755     -4.729653      3.703712
  C      -1.990248     -4.871756      5.710966
  C      -0.905758     -5.348900      6.483922
  C      -1.139078     -5.735395      7.792559
  C      -2.440006     -5.676655      8.311851
  C      -3.450582     -5.156433      7.503192
  C      -4.831519     -5.163115      8.067175
  O      -5.194556     -5.923597      8.943262
  C      -5.808365     -4.069431      7.592070
  O      -5.494841     -2.920246      7.458523
  Br     -7.639429     -4.689780      7.401920
  N      -3.234302     -4.719866      6.243820
  H      -3.383164     -3.761470     -0.798112
  H      -2.096955     -1.659165     -1.170084
  H      -1.385949     -0.282358      0.799362
  H      -7.181522     -7.868732      4.826941
  H      -9.500374     -7.077582      4.384815
  H      -9.854127     -4.743965      3.473985
  H       0.090071     -5.425139      6.049814
  H      -0.316538     -6.106182      8.406245
  H      -2.677147     -6.012294      9.319463
  N      -4.666099     -2.622595      4.691304
  H      -5.144006     -2.092837      3.956751
  H      -3.827048     -2.072592      4.945354
  H      -5.281108     -2.674451      5.505712
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.638944806842
  N      -4.098154     -4.571916      1.812742
  C      -4.222933     -5.792555      1.050389
  C      -2.997642     -6.639649      1.396089
  N      -2.884346     -6.728713      2.868632
  C      -3.660775     -7.864866      3.410521
  C      -4.349500     -7.451713      4.714493
  N      -4.981632     -6.176655      4.474579
  Mo     -3.992106     -4.519620      3.863869
  N      -2.003438     -4.583132      4.374511
  C      -1.047821     -5.225315      3.490184
  C      -1.480167     -6.688049      3.325644
  H      -0.018806     -5.166909      3.876291
  H      -1.052949     -4.704930      2.521997
  H      -1.423535     -7.188992      4.302322
  H      -0.818817     -7.231292      2.628568
  H      -5.068901     -8.224035      5.023259
  H      -3.616003     -7.341361      5.529312
  H      -4.439585     -8.121218      2.678639
  H      -3.021414     -8.752901      3.547873
  H      -4.284273     -5.605145     -0.032358
  H      -5.152957     -6.303586      1.342137
  H      -2.102895     -6.130787      1.010663
  H      -3.036976     -7.643451      0.941448
  C      -3.406636     -3.489744      1.379174
  C      -3.059304     -3.123287      0.051605
  C      -2.339978     -1.957313     -0.135491
  C      -1.949365     -1.189960      0.973205
  C      -2.326192     -1.618030      2.245867
  C      -1.911793     -0.863910      3.441562
  O      -2.298067     -1.045439      4.589080
  C      -0.865487      0.236537      3.255378
  O      -1.046287      1.401975      3.129883
  Br      0.941354     -0.574823      3.427577
  N      -3.048934     -2.737002      2.446921
  C      -6.301030     -5.975833      4.220944
  C      -7.377214     -6.862980      4.446247
  C      -8.663874     -6.415223      4.192939
  C      -8.869866     -5.125724      3.689725
  C      -7.749902     -4.333419      3.421654
  C      -7.976117     -3.032736      2.741730
  O      -9.029821     -2.427069      2.726680
  C      -6.845164     -2.510576      1.827115
  O      -6.425255     -3.101726      0.886093
  Br     -6.340869     -0.630151      2.238731
  N      -6.489507     -4.733220      3.694969
  C      -1.980094     -4.859920      5.707104
  C      -0.884651     -5.323178      6.473581
  C      -1.103494     -5.705853      7.785867
  C      -2.399689     -5.656084      8.316966
  C      -3.420743     -5.146289      7.515047
  C      -4.796149     -5.157441      8.089863
  O      -5.149320     -5.917266      8.970565
  C      -5.780646     -4.072063      7.613020
  O      -5.476812     -2.919952      7.485954
  Br     -7.607599     -4.712708      7.412008
  N      -3.219814     -4.713969      6.251443
  H      -3.369670     -3.737628     -0.792062
  H      -2.071886     -1.635677     -1.141621
  H      -1.370767     -0.276436      0.840911
  H      -7.197995     -7.865221      4.833182
  H      -9.511711     -7.073743      4.385073
  H      -9.860981     -4.736681      3.466049
  H       0.109454     -5.388901      6.033082
  H      -0.272790     -6.064206      8.395007
  H      -2.622768     -5.989789      9.328304
  N      -4.693897     -2.635660      4.688676
  H      -5.181316     -2.113618      3.955144
  H      -3.861777     -2.074952      4.939561
  H      -5.304426     -2.695124      5.506010
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.639546141854
  N      -4.109994     -4.564236      1.814799
  C      -4.238144     -5.781930      1.048441
  C      -3.014751     -6.630485      1.394827
  N      -2.906298     -6.725667      2.867987
  C      -3.686863     -7.862894      3.404933
  C      -4.363401     -7.451731      4.715528
  N      -4.994070     -6.173512      4.484780
  Mo     -3.997094     -4.526022      3.860715
  N      -2.005666     -4.583386      4.371280
  C      -1.057519     -5.235903      3.486284
  C      -1.500997     -6.694471      3.325098
  H      -0.026757     -5.184591      3.868929
  H      -1.061118     -4.717163      2.517034
  H      -1.448513     -7.192012      4.303887
  H      -0.845658     -7.244491      2.628771
  H      -5.083931     -8.220629      5.029760
  H      -3.621057     -7.347324      5.522441
  H      -4.471747     -8.107547      2.675483
  H      -3.050623     -8.754593      3.529491
  H      -4.294430     -5.589427     -0.033372
  H      -5.169988     -6.291126      1.336492
  H      -2.117846     -6.121551      1.015021
  H      -3.053526     -7.632673      0.936461
  C      -3.414294     -3.480361      1.389196
  C      -3.062708     -3.107199      0.065863
  C      -2.336182     -1.942369     -0.113134
  C      -1.945229     -1.184121      1.001710
  C      -2.326050     -1.620781      2.271287
  C      -1.908644     -0.872724      3.474891
  O      -2.305640     -1.054157      4.617854
  C      -0.848675      0.220708      3.296215
  O      -1.018587      1.390528      3.191652
  Br      0.947176     -0.615703      3.440766
  N      -3.055137     -2.734804      2.460209
  C      -6.310080     -5.978530      4.212420
  C      -7.387557     -6.866935      4.431911
  C      -8.674761     -6.420632      4.170240
  C      -8.876713     -5.128352      3.667611
  C      -7.756927     -4.339320      3.402053
  C      -7.966270     -3.032805      2.728065
  O      -8.996595     -2.388422      2.751694
  C      -6.852444     -2.576369      1.761529
  O      -6.487217     -3.212220      0.825703
  Br     -6.258901     -0.701364      2.078608
  N      -6.497922     -4.739203      3.676907
  C      -1.969969     -4.845717      5.708650
  C      -0.863055     -5.292218      6.468270
  C      -1.064884     -5.666542      7.785543
  C      -2.353839     -5.623886      8.327562
  C      -3.388096     -5.130311      7.531729
  C      -4.759937     -5.152478      8.111983
  O      -5.099330     -5.910608      8.998491
  C      -5.752312     -4.076392      7.629105
  O      -5.468771     -2.919549      7.511858
  Br     -7.572809     -4.748305      7.396016
  N      -3.205696     -4.708080      6.263037
  H      -3.373082     -3.716608     -0.781477
  H      -2.059983     -1.615360     -1.116049
  H      -1.360678     -0.273004      0.876233
  H      -7.214417     -7.868941      4.822162
  H      -9.524415     -7.078601      4.357454
  H      -9.867019     -4.735563      3.441590
  H       0.128409     -5.346139      6.018834
  H      -0.225523     -6.011020      8.390904
  H      -2.563145     -5.953544      9.342926
  N      -4.716142     -2.641917      4.693815
  H      -5.207999     -2.125177      3.958064
  H      -3.891989     -2.073384      4.947841
  H      -5.330445     -2.706963      5.509257
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.639899451353
  N      -4.118401     -4.555091      1.820323
  C      -4.248231     -5.768781      1.048040
  C      -3.028577     -6.619904      1.400133
  N      -2.926642     -6.711216      2.875856
  C      -3.706750     -7.854207      3.403298
  C      -4.378191     -7.452800      4.719237
  N      -5.008965     -6.172596      4.499335
  Mo     -4.002641     -4.532691      3.861376
  N      -2.010665     -4.580465      4.368863
  C      -1.067484     -5.237106      3.481374
  C      -1.518724     -6.692858      3.328013
  H      -0.034640     -5.188524      3.858384
  H      -1.074254     -4.719633      2.511265
  H      -1.467550     -7.184196      4.310243
  H      -0.870922     -7.254140      2.633213
  H      -5.097632     -8.224101      5.032470
  H      -3.632921     -7.355064      5.524376
  H      -4.492314     -8.091001      2.671924
  H      -3.071889     -8.748173      3.518835
  H      -4.297842     -5.573236     -0.033494
  H      -5.183906     -6.274400      1.330243
  H      -2.128966     -6.114024      1.022990
  H      -3.067291     -7.623296      0.943263
  C      -3.422254     -3.467759      1.399080
  C      -3.069774     -3.088962      0.080032
  C      -2.337080     -1.926040     -0.092119
  C      -1.938699     -1.178069      1.025467
  C      -2.322410     -1.621344      2.292358
  C      -1.901777     -0.884468      3.502736
  O      -2.322289     -1.056172      4.637621
  C      -0.812480      0.185214      3.338198
  O      -0.953836      1.359763      3.244186
  Br      0.962440     -0.697768      3.477167
  N      -3.061114     -2.728938      2.473202
  C      -6.324156     -5.981102      4.209098
  C      -7.402931     -6.867053      4.426888
  C      -8.688606     -6.424915      4.153248
  C      -8.888747     -5.135060      3.643521
  C      -7.767062     -4.349812      3.380211
  C      -7.966402     -3.048630      2.692991
  O      -8.979477     -2.376867      2.732568
  C      -6.861944     -2.630362      1.695946
  O      -6.531650     -3.283699      0.758920
  Br     -6.214374     -0.765944      1.975798
  N      -6.508679     -4.746220      3.659893
  C      -1.961500     -4.831778      5.707811
  C      -0.840593     -5.258684      6.457134
  C      -1.023985     -5.631210      7.778040
  C      -2.307421     -5.601594      8.333018
  C      -3.355107     -5.121940      7.545796
  C      -4.721831     -5.148232      8.135919
  O      -5.054196     -5.901671      9.030033
  C      -5.718516     -4.081185      7.650610
  O      -5.450013     -2.919896      7.549759
  Br     -7.528142     -4.779362      7.383938
  N      -3.192098     -4.704884      6.273430
  H      -3.381987     -3.691968     -0.770890
  H      -2.060312     -1.593744     -1.092570
  H      -1.347263     -0.270945      0.904499
  H      -7.231679     -7.866731      4.824253
  H      -9.539481     -7.082008      4.336391
  H      -9.878163     -4.746268      3.408795
  H       0.147214     -5.297926      5.997989
  H      -0.174615     -5.964150      8.375841
  H      -2.504276     -5.929115      9.352148
  N      -4.748090     -2.650663      4.688930
  H      -5.244306     -2.142727      3.949474
  H      -3.934616     -2.065624      4.942955
  H      -5.364793     -2.714789      5.502248
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.640185328801
  N      -4.126148     -4.546210      1.815332
  C      -4.256629     -5.755921      1.037786
  C      -3.041667     -6.612353      1.390093
  N      -2.940695     -6.710068      2.866223
  C      -3.725111     -7.851018      3.391728
  C      -4.385705     -7.452413      4.713305
  N      -5.019789     -6.171815      4.503370
  Mo     -4.007963     -4.537068      3.854869
  N      -2.020228     -4.585614      4.368308
  C      -1.078321     -5.241305      3.478765
  C      -1.533367     -6.694556      3.320018
  H      -0.045819     -5.197321      3.856979
  H      -1.082028     -4.718422      2.511500
  H      -1.482161     -7.186113      4.302298
  H      -0.887908     -7.258057      2.625485
  H      -5.101333     -8.224198      5.033320
  H      -3.633011     -7.359515      5.511301
  H      -4.515017     -8.080477      2.663085
  H      -3.094497     -8.749023      3.499606
  H      -4.300830     -5.555389     -0.043023
  H      -5.195558     -6.258863      1.314148
  H      -2.139173     -6.109704      1.015280
  H      -3.084691     -7.613904      0.929846
  C      -3.424778     -3.459043      1.400204
  C      -3.067980     -3.071754      0.086059
  C      -2.330161     -1.909411     -0.074834
  C      -1.929706     -1.171145      1.049820
  C      -2.317009     -1.625241      2.313431
  C      -1.888097     -0.904559      3.534079
  O      -2.312805     -1.086093      4.665505
  C      -0.789092      0.158500      3.376528
  O      -0.925423      1.335176      3.298353
  Br      0.977431     -0.738597      3.482253
  N      -3.063009     -2.728788      2.481307
  C      -6.332430     -5.986339      4.206436
  C      -7.410835     -6.872439      4.420898
  C      -8.696318     -6.429280      4.145865
  C      -8.896096     -5.137812      3.638972
  C      -7.772087     -4.356944      3.373954
  C      -7.958441     -3.054510      2.683494
  O      -8.943946     -2.348221      2.755118
  C      -6.871011     -2.689364      1.645328
  O      -6.576868     -3.379863      0.722470
  Br     -6.170248     -0.834851      1.851632
  N      -6.514023     -4.755203      3.650179
  C      -1.962426     -4.826452      5.709508
  C      -0.830785     -5.233882      6.451092
  C      -0.998894     -5.592489      7.778711
  C      -2.277022     -5.564971      8.344260
  C      -3.337744     -5.105057      7.561217
  C      -4.699998     -5.132600      8.162567
  O      -5.017451     -5.872454      9.073059
  C      -5.712682     -4.087655      7.664645
  O      -5.469346     -2.923322      7.540678
  Br     -7.513467     -4.822351      7.417851
  N      -3.191038     -4.703206      6.282909
  H      -3.378543     -3.666809     -0.771653
  H      -2.051082     -1.570087     -1.072738
  H      -1.333957     -0.265467      0.937354
  H      -7.239922     -7.872221      4.817928
  H      -9.549856     -7.084454      4.324832
  H      -9.886845     -4.750954      3.405840
  H       0.152163     -5.267490      5.982174
  H      -0.141791     -5.911218      8.372670
  H      -2.464670     -5.879599      9.369078
  N      -4.758921     -2.653986      4.689031
  H      -5.254779     -2.147317      3.945977
  H      -3.950855     -2.065979      4.951081
  H      -5.383979     -2.723680      5.497373
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.640426618382
  N      -4.137933     -4.537930      1.825398
  C      -4.274297     -5.745297      1.045697
  C      -3.063324     -6.608277      1.393179
  N      -2.954875     -6.707132      2.868998
  C      -3.737504     -7.848734      3.397489
  C      -4.392663     -7.450551      4.721195
  N      -5.031319     -6.171974      4.516708
  Mo     -4.010675     -4.542893      3.864546
  N      -2.025672     -4.591691      4.376580
  C      -1.086613     -5.242038      3.480216
  C      -1.544491     -6.693756      3.315604
  H      -0.053034     -5.201540      3.855758
  H      -1.092092     -4.712876      2.516373
  H      -1.485260     -7.189175      4.295375
  H      -0.905365     -7.255654      2.614468
  H      -5.102775     -8.224197      5.048913
  H      -3.634605     -7.355818      5.513779
  H      -4.527710     -8.082538      2.670840
  H      -3.104501     -8.745019      3.505952
  H      -4.318813     -5.542835     -0.034801
  H      -5.215619     -6.244738      1.321113
  H      -2.160227     -6.110499      1.012706
  H      -3.114314     -7.609390      0.934404
  C      -3.434424     -3.451391      1.407496
  C      -3.084505     -3.061471      0.092353
  C      -2.340572     -1.903347     -0.069580
  C      -1.928272     -1.168995      1.055055
  C      -2.310957     -1.625376      2.320148
  C      -1.879821     -0.911528      3.546637
  O      -2.314784     -1.092220      4.674213
  C      -0.761521      0.131162      3.395492
  O      -0.874128      1.310130      3.323341
  Br      0.985536     -0.806328      3.471880
  N      -3.061371     -2.725270      2.488248
  C      -6.340610     -5.994358      4.192194
  C      -7.417969     -6.882405      4.397479
  C      -8.701198     -6.442184      4.108026
  C      -8.900926     -5.150597      3.601701
  C      -7.775349     -4.367487      3.347282
  C      -7.955372     -3.062943      2.658346
  O      -8.935207     -2.349752      2.731871
  C      -6.865212     -2.694460      1.626489
  O      -6.585793     -3.359394      0.680419
  Br     -6.134685     -0.856709      1.888828
  N      -6.518401     -4.764841      3.629088
  C      -1.956445     -4.820318      5.717333
  C      -0.815710     -5.206582      6.456724
  C      -0.970791     -5.558074      7.788221
  C      -2.245387     -5.541649      8.360681
  C      -3.314877     -5.099806      7.579679
  C      -4.674582     -5.127313      8.187131
  O      -4.984821     -5.849515      9.112754
  C      -5.696274     -4.100023      7.670340
  O      -5.475210     -2.931682      7.543595
  Br     -7.477846     -4.869488      7.393889
  N      -3.182662     -4.708472      6.296480
  H      -3.401721     -3.651478     -0.767344
  H      -2.066253     -1.563801     -1.070268
  H      -1.329860     -0.265360      0.941087
  H      -7.247056     -7.880013      4.800268
  H      -9.556452     -7.097875      4.277931
  H      -9.892731     -4.768349      3.363758
  H       0.163751     -5.232883      5.981378
  H      -0.106003     -5.862255      8.378902
  H      -2.426744     -5.848728      9.389159
  N      -4.769296     -2.658749      4.688967
  H      -5.261124     -2.159028      3.939721
  H      -3.965434     -2.067613      4.951868
  H      -5.401717     -2.725435      5.492374
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.640706878812
  N      -4.136972     -4.529630      1.822125
  C      -4.274210     -5.736153      1.039534
  C      -3.068365     -6.605900      1.390185
  N      -2.959326     -6.701371      2.866715
  C      -3.742232     -7.842788      3.397045
  C      -4.399055     -7.447714      4.721051
  N      -5.041414     -6.170077      4.518772
  Mo     -4.010019     -4.543241      3.861270
  N      -2.033000     -4.602119      4.382086
  C      -1.090682     -5.241409      3.482057
  C      -1.547577     -6.692531      3.309840
  H      -0.057724     -5.202278      3.859158
  H      -1.095678     -4.705379      2.521827
  H      -1.484902     -7.194821      4.285728
  H      -0.910329     -7.250531      2.603207
  H      -5.105878     -8.225502      5.047861
  H      -3.641456     -7.351163      5.514862
  H      -4.530191     -8.080003      2.668857
  H      -3.107335     -8.737709      3.508320
  H      -4.314258     -5.531908     -0.040950
  H      -5.219132     -6.231931      1.309642
  H      -2.163005     -6.113043      1.008142
  H      -3.123565     -7.608590      0.934899
  C      -3.436562     -3.444671      1.405195
  C      -3.090612     -3.046469      0.092848
  C      -2.347797     -1.887568     -0.061518
  C      -1.924477     -1.164556      1.063625
  C      -2.302571     -1.628194      2.326342
  C      -1.862707     -0.932736      3.558015
  O      -2.296834     -1.126800      4.684156
  C      -0.738645      0.101203      3.412661
  O      -0.848237      1.280134      3.341848
  Br      1.004348     -0.847336      3.481458
  N      -3.058484     -2.726128      2.490007
  C      -6.347512     -5.995682      4.188398
  C      -7.426948     -6.884145      4.388760
  C      -8.708025     -6.445044      4.096873
  C      -8.909104     -5.154092      3.591377
  C      -7.780671     -4.373397      3.338373
  C      -7.959645     -3.066918      2.652058
  O      -8.924003     -2.337999      2.749663
  C      -6.883834     -2.715550      1.595137
  O      -6.616473     -3.392100      0.654439
  Br     -6.152825     -0.877666      1.841112
  N      -6.523788     -4.770805      3.619317
  C      -1.959935     -4.825201      5.723670
  C      -0.810891     -5.193941      6.460538
  C      -0.955819     -5.535659      7.796409
  C      -2.228574     -5.524974      8.375568
  C      -3.304231     -5.094837      7.596163
  C      -4.658941     -5.115369      8.215507
  O      -4.963916     -5.816480      9.158997
  C      -5.692595     -4.111737      7.677380
  O      -5.488668     -2.942918      7.527842
  Br     -7.458472     -4.917214      7.415160
  N      -3.183519     -4.712814      6.308225
  H      -3.411459     -3.626496     -0.769649
  H      -2.081905     -1.540022     -1.059881
  H      -1.324631     -0.262146      0.952650
  H      -7.254311     -7.882129      4.790113
  H      -9.563628     -7.101610      4.262683
  H      -9.901715     -4.773893      3.355776
  H       0.165820     -5.218061      5.980053
  H      -0.085197     -5.828860      8.384599
  H      -2.404552     -5.824131      9.407569
  N      -4.771596     -2.658151      4.676708
  H      -5.259590     -2.158404      3.924294
  H      -3.966980     -2.067210      4.942545
  H      -5.407454     -2.724237      5.476826
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.640920526446
  N      -4.141339     -4.522386      1.821341
  C      -4.286674     -5.727156      1.037608
  C      -3.084425     -6.604180      1.385347
  N      -2.970244     -6.702051      2.861465
  C      -3.753405     -7.841137      3.395597
  C      -4.396299     -7.443017      4.723642
  N      -5.041791     -6.166289      4.523141
  Mo     -4.006450     -4.544914      3.860789
  N      -2.037056     -4.616916      4.386755
  C      -1.094675     -5.252171      3.483508
  C      -1.557252     -6.700936      3.303431
  H      -0.062244     -5.218842      3.862190
  H      -1.097149     -4.711353      2.525950
  H      -1.496308     -7.210879      4.275988
  H      -0.922128     -7.256001      2.591689
  H      -5.098785     -8.220624      5.059035
  H      -3.631801     -7.341873      5.509650
  H      -4.547748     -8.075149      2.673851
  H      -3.120750     -8.738027      3.502074
  H      -4.326903     -5.520620     -0.042441
  H      -5.234243     -6.218355      1.306909
  H      -2.176891     -6.116463      1.001700
  H      -3.146687     -7.606129      0.930163
  C      -3.437233     -3.438217      1.404613
  C      -3.093852     -3.033482      0.091982
  C      -2.348189     -1.876310     -0.058343
  C      -1.920284     -1.159572      1.069650
  C      -2.294557     -1.628212      2.330798
  C      -1.848976     -0.940961      3.563159
  O      -2.277648     -1.141289      4.690810
  C      -0.726284      0.092078      3.419152
  O      -0.836738      1.270997      3.352643
  Br      1.016499     -0.858554      3.474471
  N      -3.051452     -2.726929      2.492791
  C      -6.346311     -5.998360      4.181970
  C      -7.424326     -6.891090      4.376245
  C      -8.705197     -6.452868      4.082457
  C      -8.907413     -5.161541      3.578213
  C      -7.779144     -4.379353      3.326973
  C      -7.959293     -3.072248      2.643620
  O      -8.920354     -2.340925      2.753949
  C      -6.888006     -2.719068      1.582250
  O      -6.623444     -3.393067      0.639535
  Br     -6.162598     -0.882059      1.838004
  N      -6.523043     -4.775786      3.608760
  C      -1.962089     -4.831686      5.730677
  C      -0.807984     -5.187188      6.466061
  C      -0.946722     -5.512576      7.806391
  C      -2.217689     -5.498291      8.392288
  C      -3.298621     -5.082233      7.613089
  C      -4.649712     -5.100906      8.239956
  O      -4.942743     -5.777546      9.204962
  C      -5.702353     -4.132849      7.675293
  O      -5.520654     -2.963371      7.499243
  Br     -7.450913     -4.977073      7.433067
  N      -3.184610     -4.716481      6.319537
  H      -3.418080     -3.607774     -0.774096
  H      -2.084712     -1.525442     -1.056803
  H      -1.318704     -0.257999      0.960979
  H      -7.249130     -7.888681      4.776957
  H      -9.559431     -7.111874      4.245000
  H      -9.899662     -4.782170      3.343143
  H       0.166958     -5.217221      5.981808
  H      -0.071934     -5.794312      8.393888
  H      -2.387346     -5.786196      9.428063
  N      -4.763076     -2.660989      4.671268
  H      -5.238709     -2.160138      3.914695
  H      -3.959702     -2.075634      4.950599
  H      -5.407765     -2.727892      5.462972
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.641164803743
  N      -4.141630     -4.513124      1.821345
  C      -4.295390     -5.717875      1.038057
  C      -3.098197     -6.601952      1.384234
  N      -2.983613     -6.702060      2.860317
  C      -3.769675     -7.838940      3.397119
  C      -4.403008     -7.437866      4.729346
  N      -5.048460     -6.160604      4.530332
  Mo     -4.001361     -4.545651      3.862433
  N      -2.038815     -4.635713      4.395032
  C      -1.098376     -5.269005      3.488572
  C      -1.568882     -6.713481      3.299336
  H      -0.066210     -5.243153      3.868679
  H      -1.097786     -4.723715      2.533718
  H      -1.511430     -7.231955      4.267387
  H      -0.937751     -7.265507      2.581504
  H      -5.104924     -8.214598      5.069486
  H      -3.634418     -7.334489      5.511340
  H      -4.570364     -8.066806      2.679710
  H      -3.141012     -8.739189      3.497334
  H      -4.334005     -5.510040     -0.041783
  H      -5.245682     -6.204013      1.305868
  H      -2.187361     -6.119759      1.002122
  H      -3.166887     -7.603260      0.928276
  C      -3.436481     -3.432134      1.405525
  C      -3.099629     -3.022227      0.091493
  C      -2.351036     -1.866712     -0.057897
  C      -1.919384     -1.155167      1.072539
  C      -2.288362     -1.627576      2.332828
  C      -1.845349     -0.939649      3.564829
  O      -2.272349     -1.140744      4.693129
  C      -0.722439      0.093706      3.426042
  O      -0.829958      1.272584      3.355014
  Br      1.019696     -0.856496      3.498729
  N      -3.041910     -2.728637      2.495136
  C      -6.348514     -5.997897      4.172478
  C      -7.427088     -6.894150      4.358409
  C      -8.707590     -6.457211      4.059417
  C      -8.908193     -5.165138      3.555397
  C      -7.780104     -4.382733      3.307771
  C      -7.960700     -3.076145      2.626369
  O      -8.919497     -2.344211      2.747972
  C      -6.895818     -2.722141      1.558807
  O      -6.637240     -3.393870      0.613731
  Br     -6.166085     -0.889265      1.819097
  N      -6.525202     -4.778016      3.594890
  C      -1.959231     -4.840764      5.740322
  C      -0.798587     -5.184659      6.473131
  C      -0.927474     -5.494752      7.817058
  C      -2.194306     -5.476641      8.412003
  C      -3.280549     -5.072699      7.634533
  C      -4.626159     -5.088387      8.270555
  O      -4.903482     -5.730296      9.263305
  C      -5.700730     -4.159885      7.674987
  O      -5.543310     -2.989550      7.481011
  Br     -7.426837     -5.048708      7.439798
  N      -3.176193     -4.722906      6.335178
  H      -3.431375     -3.591592     -0.775357
  H      -2.091539     -1.512552     -1.056207
  H      -1.317485     -0.253206      0.965535
  H      -7.251390     -7.891258      4.760178
  H      -9.560458     -7.118581      4.219308
  H      -9.899348     -4.783637      3.318406
  H       0.174458     -5.217231      5.984523
  H      -0.047015     -5.764180      8.402044
  H      -2.354372     -5.754460      9.451902
  N      -4.756692     -2.664669      4.668173
  H      -5.223866     -2.161628      3.907309
  H      -3.953288     -2.084521      4.956813
  H      -5.406776     -2.735458      5.456144
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.641385176983
  N      -4.144281     -4.505084      1.821163
  C      -4.305811     -5.709055      1.037353
  C      -3.112212     -6.598346      1.380682
  N      -2.998467     -6.702467      2.856908
  C      -3.789213     -7.836707      3.393123
  C      -4.409950     -7.433070      4.730937
  N      -5.052645     -6.153137      4.534660
  Mo     -3.996059     -4.547205      3.862352
  N      -2.039932     -4.652484      4.401260
  C      -1.102987     -5.289625      3.493713
  C      -1.583797     -6.728199      3.296208
  H      -0.071318     -5.273397      3.875270
  H      -1.098287     -4.740528      2.541135
  H      -1.534253     -7.252787      4.261138
  H      -0.955602     -7.279678      2.576036
  H      -5.113085     -8.207056      5.075511
  H      -3.636709     -7.329621      5.507840
  H      -4.597921     -8.053069      2.680541
  H      -3.167632     -8.742564      3.483081
  H      -4.343457     -5.499705     -0.042094
  H      -5.257995     -6.190437      1.305539
  H      -2.198417     -6.120155      1.001981
  H      -3.185769     -7.598110      0.921317
  C      -3.435587     -3.424690      1.407994
  C      -3.105130     -3.007810      0.093703
  C      -2.354329     -1.852779     -0.054252
  C      -1.917700     -1.148313      1.078244
  C      -2.281170     -1.626989      2.337440
  C      -1.836874     -0.939548      3.568919
  O      -2.266236     -1.134822      4.697936
  C      -0.710667      0.091071      3.434063
  O      -0.812363      1.270710      3.362991
  Br      1.026864     -0.865772      3.529470
  N      -3.031075     -2.729981      2.498609
  C      -6.349660     -5.994759      4.166310
  C      -7.426744     -6.894849      4.347280
  C      -8.707669     -6.461687      4.042107
  C      -8.906693     -5.170580      3.533840
  C      -7.780196     -4.387025      3.286829
  C      -7.960942     -3.084470      2.598924
  O      -8.923841     -2.357284      2.720054
  C      -6.898113     -2.726162      1.531730
  O      -6.647539     -3.390305      0.578768
  Br     -6.153783     -0.902300      1.803890
  N      -6.526330     -4.779909      3.582096
  C      -1.957551     -4.849926      5.749744
  C      -0.789980     -5.185707      6.475495
  C      -0.905545     -5.475616      7.824552
  C      -2.165751     -5.444902      8.432730
  C      -3.260441     -5.053984      7.659760
  C      -4.598603     -5.067034      8.308693
  O      -4.851731     -5.664090      9.335757
  C      -5.704795     -4.196639      7.679074
  O      -5.585709     -3.027786      7.454012
  Br     -7.400881     -5.149785      7.471148
  N      -3.169354     -4.725964      6.353482
  H      -3.446476     -3.571257     -0.773135
  H      -2.099013     -1.493668     -1.051209
  H      -1.316118     -0.245392      0.974273
  H      -7.250992     -7.890780      4.751549
  H      -9.558561     -7.125403      4.201482
  H      -9.896383     -4.788771      3.290762
  H       0.179560     -5.222109      5.979502
  H      -0.018709     -5.735636      8.404607
  H      -2.312764     -5.707502      9.478332
  N      -4.759434     -2.666377      4.660863
  H      -5.217810     -2.163482      3.894434
  H      -3.959468     -2.084973      4.960590
  H      -5.416386     -2.741281      5.443028
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.641578060466
  N      -4.145149     -4.497972      1.818394
  C      -4.311691     -5.700465      1.032960
  C      -3.123684     -6.596570      1.377292
  N      -3.013564     -6.703614      2.854415
  C      -3.812747     -7.833416      3.389315
  C      -4.419363     -7.428438      4.734008
  N      -5.058218     -6.145215      4.541694
  Mo     -3.993094     -4.548216      3.861004
  N      -2.041236     -4.671621      4.406605
  C      -1.107683     -5.311230      3.498023
  C      -1.598982     -6.744066      3.292996
  H      -0.076576     -5.303969      3.880934
  H      -1.098269     -4.757679      2.547875
  H      -1.554751     -7.272572      4.255669
  H      -0.975845     -7.297559      2.570559
  H      -5.123550     -8.198703      5.084274
  H      -3.640585     -7.327938      5.505155
  H      -4.630398     -8.034275      2.682160
  H      -3.201396     -8.747404      3.466635
  H      -4.345915     -5.490324     -0.046658
  H      -5.267152     -6.176218      1.299847
  H      -2.205996     -6.123542      1.001764
  H      -3.202626     -7.595087      0.915162
  C      -3.432781     -3.419204      1.410097
  C      -3.108868     -2.996550      0.095846
  C      -2.356426     -1.841828     -0.049937
  C      -1.916843     -1.142262      1.085545
  C      -2.276091     -1.627271      2.343865
  C      -1.834503     -0.940002      3.575986
  O      -2.266081     -1.133799      4.703469
  C      -0.706518      0.091970      3.447795
  O      -0.801489      1.272430      3.376352
  Br      1.029582     -0.866414      3.571773
  N      -3.021787     -2.732423      2.502714
  C      -6.353516     -5.990540      4.160998
  C      -7.428482     -6.893389      4.337600
  C      -8.709250     -6.465588      4.023252
  C      -8.908268     -5.176041      3.511403
  C      -7.783442     -4.390075      3.265930
  C      -7.964885     -3.088864      2.574487
  O      -8.931489     -2.365009      2.690869
  C      -6.904099     -2.731262      1.506036
  O      -6.662057     -3.393407      0.548823
  Br     -6.137311     -0.917551      1.780409
  N      -6.529999     -4.780593      3.569337
  C      -1.952277     -4.858898      5.755461
  C      -0.779003     -5.186322      6.476592
  C      -0.881555     -5.455252      7.830390
  C      -2.134949     -5.411980      8.450121
  C      -3.236000     -5.033965      7.680707
  C      -4.568298     -5.042862      8.340135
  O      -4.799810     -5.589531      9.400334
  C      -5.701985     -4.233003      7.680356
  O      -5.624899     -3.065756      7.431108
  Br     -7.362856     -5.251346      7.495084
  N      -3.157155     -4.727912      6.368362
  H      -3.459127     -3.555867     -0.771243
  H      -2.102581     -1.478690     -1.046338
  H      -1.315318     -0.238868      0.985351
  H      -7.253567     -7.887741      4.745896
  H      -9.558039     -7.131973      4.181224
  H      -9.896893     -4.795689      3.261235
  H       0.187182     -5.227028      5.974133
  H       0.010487     -5.708432      8.405445
  H      -2.271131     -5.657496      9.501502
  N      -4.758882     -2.668075      4.659651
  H      -5.208046     -2.163354      3.887702
  H      -3.963045     -2.087610      4.970737
  H      -5.423656     -2.747394      5.435441
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.641783975374
  N      -4.143758     -4.495154      1.813170
  C      -4.311124     -5.695667      1.024367
  C      -3.128209     -6.597250      1.370687
  N      -3.023454     -6.707034      2.848544
  C      -3.832643     -7.832008      3.379338
  C      -4.430872     -7.427803      4.728691
  N      -5.063882     -6.140235      4.539495
  Mo     -3.992432     -4.549814      3.855731
  N      -2.044918     -4.690005      4.409556
  C      -1.112251     -5.331361      3.501741
  C      -1.610455     -6.759914      3.289348
  H      -0.082010     -5.329889      3.886619
  H      -1.098097     -4.773368      2.553841
  H      -1.571106     -7.291924      4.250140
  H      -0.990122     -7.315283      2.566546
  H      -5.137582     -8.194581      5.080717
  H      -3.649248     -7.332258      5.497229
  H      -4.655356     -8.018561      2.674195
  H      -3.230713     -8.753106      3.447247
  H      -4.341511     -5.483912     -0.054999
  H      -5.269455     -6.166912      1.289488
  H      -2.207858     -6.126394      0.998755
  H      -3.209287     -7.594124      0.905416
  C      -3.427744     -3.416358      1.411537
  C      -3.109195     -2.986330      0.098664
  C      -2.358475     -1.829941     -0.042698
  C      -1.916875     -1.135515      1.095766
  C      -2.272477     -1.628258      2.353459
  C      -1.833509     -0.942471      3.587756
  O      -2.267892     -1.135367      4.714227
  C      -0.704499      0.090789      3.464271
  O      -0.793646      1.271443      3.389812
  Br      1.030396     -0.869387      3.617486
  N      -3.013859     -2.736730      2.507565
  C      -6.358674     -5.986329      4.158951
  C      -7.431543     -6.889846      4.337561
  C      -8.712552     -6.467346      4.016890
  C      -8.912838     -5.181991      3.496410
  C      -7.788831     -4.394824      3.248873
  C      -7.969049     -3.098304      2.546742
  O      -8.941899     -2.379676      2.647928
  C      -6.904302     -2.735784      1.486770
  O      -6.664441     -3.388422      0.522110
  Br     -6.118741     -0.932076      1.779490
  N      -6.535430     -4.782423      3.559535
  C      -1.950729     -4.870046      5.759682
  C      -0.771145     -5.193462      6.472290
  C      -0.859797     -5.440719      7.831708
  C      -2.105923     -5.379257      8.464194
  C      -3.214520     -5.011109      7.699918
  C      -4.540094     -5.005657      8.372396
  O      -4.751642     -5.495910      9.464565
  C      -5.699213     -4.257788      7.686511
  O      -5.665879     -3.096028      7.404462
  Br     -7.322460     -5.341997      7.537886
  N      -3.148952     -4.728226      6.382112
  H      -3.466638     -3.540531     -0.768758
  H      -2.108224     -1.459426     -1.037116
  H      -1.318858     -0.229402      1.000302
  H      -7.258004     -7.882199      4.751207
  H      -9.560014     -7.134952      4.176812
  H      -9.901111     -4.804751      3.238355
  H       0.189944     -5.243295      5.961066
  H       0.036540     -5.691432      8.400843
  H      -2.230716     -5.603612      9.521951
  N      -4.763408     -2.668318      4.653502
  H      -5.203644     -2.161337      3.876953
  H      -3.971072     -2.087870      4.973699
  H      -5.436494     -2.749781      5.422612
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.642056447447
  N      -4.142431     -4.492541      1.805683
  C      -4.309890     -5.688874      1.010837
  C      -3.135491     -6.599163      1.362390
  N      -3.037201     -6.710134      2.841022
  C      -3.859547     -7.828299      3.366171
  C      -4.444150     -7.426766      4.722058
  N      -5.068555     -6.132862      4.540565
  Mo     -3.993710     -4.552231      3.847291
  N      -2.047893     -4.709195      4.409337
  C      -1.118308     -5.353183      3.500588
  C      -1.626116     -6.777321      3.284518
  H      -0.088051     -5.357899      3.884822
  H      -1.099929     -4.791713      2.554392
  H      -1.589715     -7.310031      4.245028
  H      -1.011734     -7.338876      2.561948
  H      -5.153136     -8.189222      5.077315
  H      -3.656416     -7.339655      5.485205
  H      -4.688845     -7.996048      2.664332
  H      -3.269833     -8.758434      3.421122
  H      -4.333755     -5.474388     -0.068061
  H      -5.273064     -6.153776      1.270881
  H      -2.211584     -6.132514      0.993134
  H      -3.220103     -7.595141      0.896485
  C      -3.420791     -3.412098      1.414893
  C      -3.104517     -2.972507      0.105251
  C      -2.354181     -1.815554     -0.027097
  C      -1.910270     -1.129955      1.115718
  C      -2.265621     -1.632316      2.370763
  C      -1.832036     -0.953508      3.609974
  O      -2.273813     -1.149792      4.732899
  C      -0.702844      0.080696      3.495343
  O      -0.786796      1.261663      3.419140
  Br      1.031253     -0.879713      3.682221
  N      -3.006641     -2.742333      2.516718
  C      -6.366630     -5.979058      4.159293
  C      -7.437296     -6.882650      4.341857
  C      -8.718652     -6.467808      4.012800
  C      -8.923366     -5.189001      3.480792
  C      -7.800062     -4.399775      3.230334
  C      -7.981046     -3.110974      2.513022
  O      -8.962111     -2.399724      2.587413
  C      -6.910506     -2.750292      1.459200
  O      -6.675489     -3.397537      0.489720
  Br     -6.105129     -0.955583      1.762149
  N      -6.545746     -4.781777      3.548421
  C      -1.942474     -4.877544      5.759641
  C      -0.756951     -5.194503      6.466150
  C      -0.830103     -5.416755      7.831503
  C      -2.067951     -5.337507      8.477002
  C      -3.183588     -4.981978      7.717544
  C      -4.502600     -4.957466      8.403681
  O      -4.695474     -5.379827      9.527957
  C      -5.686381     -4.280587      7.692563
  O      -5.708073     -3.127464      7.376680
  Br     -7.258381     -5.443071      7.575252
  N      -3.132569     -4.724708      6.394507
  H      -3.467322     -3.519415     -0.764456
  H      -2.104906     -1.435106     -1.018199
  H      -1.314048     -0.222452      1.027368
  H      -7.265648     -7.872066      4.763464
  H      -9.564355     -7.137536      4.174434
  H      -9.912095     -4.818631      3.213234
  H       0.197988     -5.257648      5.946314
  H       0.070351     -5.664531      8.394397
  H      -2.182041     -5.537317      9.541224
  N      -4.773934     -2.672447      4.649086
  H      -5.207673     -2.165907      3.867759
  H      -3.987686     -2.088575      4.977901
  H      -5.456816     -2.757904      5.409228
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.642381656748
  N      -4.137764     -4.494884      1.792614
  C      -4.301694     -5.688621      0.992994
  C      -3.135276     -6.606614      1.351311
  N      -3.044800     -6.719155      2.829616
  C      -3.881473     -7.827768      3.351856
  C      -4.460670     -7.423601      4.709166
  N      -5.075747     -6.124418      4.528202
  Mo     -3.997411     -4.550177      3.832431
  N      -2.056478     -4.731002      4.409372
  C      -1.124859     -5.373567      3.502020
  C      -1.636944     -6.795466      3.278979
  H      -0.095829     -5.380922      3.889432
  H      -1.099816     -4.808098      2.557938
  H      -1.602501     -7.331539      4.237931
  H      -1.024169     -7.358994      2.556336
  H      -5.173635     -8.180084      5.067674
  H      -3.669179     -7.343321      5.469426
  H      -4.712421     -7.984113      2.649792
  H      -3.301339     -8.764373      3.404284
  H      -4.317227     -5.470608     -0.085328
  H      -5.269322     -6.149081      1.245497
  H      -2.208572     -6.141649      0.985606
  H      -3.220569     -7.601714      0.884272
  C      -3.410161     -3.414064      1.413322
  C      -3.093392     -2.963472      0.107946
  C      -2.344678     -1.804910     -0.012545
  C      -1.903633     -1.127115      1.136962
  C      -2.259051     -1.640545      2.388608
  C      -1.829031     -0.971930      3.634546
  O      -2.269734     -1.182230      4.754893
  C      -0.709020      0.072626      3.524988
  O      -0.804751      1.252528      3.443400
  Br      1.036178     -0.864976      3.728151
  N      -2.999454     -2.753297      2.522788
  C      -6.374916     -5.971037      4.155272
  C      -7.442734     -6.876154      4.344777
  C      -8.725183     -6.470240      4.010852
  C      -8.936830     -5.197715      3.468049
  C      -7.815603     -4.405159      3.215976
  C      -7.999420     -3.122241      2.488833
  O      -8.989329     -2.420542      2.539529
  C      -6.920008     -2.750733      1.451163
  O      -6.678687     -3.384604      0.474371
  Br     -6.115625     -0.958125      1.778522
  N      -6.559536     -4.779243      3.536854
  C      -1.941337     -4.886603      5.760412
  C      -0.749600     -5.206306      6.456621
  C      -0.807097     -5.400991      7.828007
  C      -2.035716     -5.293328      8.486943
  C      -3.159127     -4.946270      7.733356
  C      -4.468550     -4.893541      8.436874
  O      -4.641384     -5.244567      9.589154
  C      -5.678170     -4.296549      7.706431
  O      -5.763876     -3.158200      7.351220
  Br     -7.188086     -5.547250      7.638150
  N      -3.123040     -4.716237      6.405170
  H      -3.455094     -3.503604     -0.766744
  H      -2.094361     -1.413280     -1.000112
  H      -1.310262     -0.217485      1.056223
  H      -7.270743     -7.862898      4.772619
  H      -9.568802     -7.142548      4.173718
  H      -9.926724     -4.835753      3.193650
  H       0.197052     -5.293553      5.925717
  H       0.096577     -5.650563      8.385066
  H      -2.139121     -5.466778      9.557144
  N      -4.778166     -2.670833      4.639733
  H      -5.201439     -2.158738      3.856007
  H      -3.993081     -2.092884      4.978308
  H      -5.472031     -2.757103      5.389772
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.642793803170
  N      -4.133270     -4.495652      1.777913
  C      -4.295675     -5.684534      0.971380
  C      -3.139924     -6.611846      1.339198
  N      -3.059125     -6.722962      2.817359
  C      -3.906833     -7.824696      3.334878
  C      -4.478359     -7.420799      4.694531
  N      -5.084464     -6.116574      4.517989
  Mo     -4.004758     -4.550589      3.813531
  N      -2.065984     -4.747996      4.404561
  C      -1.135599     -5.390237      3.495094
  C      -1.653928     -6.809958      3.272495
  H      -0.106237     -5.399490      3.881098
  H      -1.107563     -4.824367      2.551227
  H      -1.622801     -7.345658      4.232070
  H      -1.044376     -7.379897      2.551539
  H      -5.193819     -8.173220      5.055816
  H      -3.681182     -7.347719      5.450110
  H      -4.739305     -7.970482      2.632635
  H      -3.334412     -8.766373      3.383782
  H      -4.298774     -5.460385     -0.105713
  H      -5.269568     -6.139282      1.210442
  H      -2.208910     -6.151126      0.978137
  H      -3.226399     -7.607231      0.874299
  C      -3.398138     -3.413201      1.412762
  C      -3.073785     -2.949077      0.114094
  C      -2.324051     -1.790193      0.012158
  C      -1.888014     -1.126398      1.171645
  C      -2.250380     -1.651884      2.416043
  C      -1.830082     -0.996915      3.672084
  O      -2.278338     -1.220493      4.787241
  C      -0.714898      0.051344      3.575920
  O      -0.818736      1.230050      3.491401
  Br      1.033815     -0.875611      3.787818
  N      -2.995264     -2.765484      2.532903
  C      -6.387412     -5.963276      4.153409
  C      -7.455115     -6.866732      4.354678
  C      -8.738823     -6.465953      4.019531
  C      -8.956937     -5.200825      3.461818
  C      -7.835657     -4.409418      3.202825
  C      -8.018944     -3.140445      2.453597
  O      -9.012410     -2.442227      2.476395
  C      -6.928715     -2.777013      1.423157
  O      -6.690631     -3.406716      0.444536
  Br     -6.116530     -0.987755      1.762292
  N      -6.578279     -4.775517      3.524376
  C      -1.935290     -4.886638      5.756777
  C      -0.736820     -5.204005      6.444216
  C      -0.776444     -5.372087      7.820502
  C      -1.994374     -5.242934      8.494921
  C      -3.126269     -4.908038      7.748053
  C      -4.424975     -4.827666      8.468114
  O      -4.580920     -5.102851      9.643572
  C      -5.657438     -4.308530      7.718783
  O      -5.808603     -3.189707      7.327029
  Br     -7.093277     -5.649189      7.681659
  N      -3.107592     -4.703457      6.415496
  H      -3.429166     -3.478399     -0.769262
  H      -2.070620     -1.384362     -0.968748
  H      -1.295097     -0.215538      1.102369
  H      -7.282517     -7.849503      4.791480
  H      -9.581928     -7.137885      4.188141
  H      -9.948776     -4.847196      3.183092
  H       0.200799     -5.314478      5.903298
  H       0.132737     -5.617870      8.370102
  H      -2.085836     -5.392979      9.569908
  N      -4.793606     -2.680002      4.631061
  H      -5.214537     -2.167209      3.847217
  H      -4.010881     -2.102468      4.976012
  H      -5.494455     -2.771003      5.373276
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.643265251781
  N      -4.129066     -4.496545      1.760552
  C      -4.293644     -5.683005      0.951076
  C      -3.147916     -6.619908      1.325848
  N      -3.074039     -6.731270      2.802914
  C      -3.930353     -7.824156      3.323100
  C      -4.494508     -7.411625      4.683068
  N      -5.094235     -6.104457      4.504848
  Mo     -4.011049     -4.546700      3.793194
  N      -2.078250     -4.764799      4.402769
  C      -1.149029     -5.406373      3.491290
  C      -1.671563     -6.823621      3.265145
  H      -0.119902     -5.419224      3.877797
  H      -1.116998     -4.839775      2.548215
  H      -1.645587     -7.361582      4.223550
  H      -1.061266     -7.394303      2.545095
  H      -5.211442     -8.159186      5.051605
  H      -3.691229     -7.339791      5.432655
  H      -4.764185     -7.966042      2.621515
  H      -3.364497     -8.769495      3.375781
  H      -4.285089     -5.454043     -0.125004
  H      -5.272863     -6.132119      1.177523
  H      -2.211525     -6.166454      0.969500
  H      -3.239145     -7.615247      0.862089
  C      -3.384965     -3.414685      1.406995
  C      -3.049310     -2.938059      0.115606
  C      -2.295819     -1.779955      0.032772
  C      -1.867389     -1.130811      1.202805
  C      -2.239996     -1.665839      2.438680
  C      -1.827420     -1.025313      3.704207
  O      -2.280233     -1.264839      4.814748
  C      -0.722331      0.032461      3.620729
  O      -0.849441      1.208880      3.528874
  Br      1.035082     -0.865864      3.840715
  N      -2.989328     -2.779737      2.537465
  C      -6.398714     -5.953195      4.144256
  C      -7.466290     -6.857091      4.354650
  C      -8.751272     -6.461497      4.019207
  C      -8.974210     -5.201401      3.450694
  C      -7.854412     -4.410164      3.186606
  C      -8.041359     -3.151972      2.422874
  O      -9.040630     -2.462145      2.422030
  C      -6.938644     -2.789023      1.403591
  O      -6.695128     -3.411778      0.423039
  Br     -6.137409     -0.997037      1.760891
  N      -6.595758     -4.768236      3.507650
  C      -1.934040     -4.884124      5.756003
  C      -0.728948     -5.201695      6.433183
  C      -0.749371     -5.341179      7.812198
  C      -1.955076     -5.188425      8.502426
  C      -3.096077     -4.865862      7.763685
  C      -4.381571     -4.763758      8.502210
  O      -4.515030     -4.960424      9.696216
  C      -5.642789     -4.340854      7.739668
  O      -5.872939     -3.249660      7.312327
  Br     -6.988165     -5.777966      7.753005
  N      -3.096920     -4.687106      6.427376
  H      -3.395469     -3.456016     -0.777360
  H      -2.035040     -1.363326     -0.941661
  H      -1.271633     -0.220841      1.144769
  H      -7.290179     -7.836026      4.798448
  H      -9.593429     -7.133474      4.193009
  H      -9.967577     -4.854149      3.170870
  H       0.199241     -5.336025      5.881830
  H       0.166618     -5.581514      8.353106
  H      -2.033187     -5.317035      9.580851
  N      -4.803805     -2.687799      4.622108
  H      -5.223031     -2.171901      3.839788
  H      -4.022810     -2.113786      4.977230
  H      -5.510887     -2.788842      5.357626
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.643778014448
  N      -4.125005     -4.499546      1.741453
  C      -4.294135     -5.684935      0.931245
  C      -3.156085     -6.628652      1.312519
  N      -3.089669     -6.737906      2.789130
  C      -3.947112     -7.826176      3.315115
  C      -4.511029     -7.402210      4.672227
  N      -5.108788     -6.095634      4.485429
  Mo     -4.022183     -4.542424      3.768964
  N      -2.093646     -4.773746      4.399437
  C      -1.166009     -5.413963      3.484828
  C      -1.688676     -6.830268      3.257968
  H      -0.136388     -5.428374      3.869787
  H      -1.134136     -4.849742      2.540725
  H      -1.671192     -7.369422      4.215650
  H      -1.072984     -7.398953      2.540273
  H      -5.228475     -8.147190      5.046018
  H      -3.705416     -7.325188      5.418893
  H      -4.778807     -7.973583      2.612005
  H      -3.382159     -8.770966      3.379268
  H      -4.274015     -5.451373     -0.143824
  H      -5.277332     -6.129857      1.145313
  H      -2.213886     -6.183902      0.962093
  H      -3.252078     -7.624629      0.850335
  C      -3.372985     -3.419575      1.397736
  C      -3.017850     -2.933159      0.115088
  C      -2.259263     -1.775644      0.054463
  C      -1.847779     -1.140311      1.238191
  C      -2.237420     -1.682271      2.463179
  C      -1.835996     -1.054689      3.738744
  O      -2.294778     -1.308456      4.844139
  C      -0.737065      0.010014      3.672708
  O      -0.887112      1.182955      3.567826
  Br      1.023955     -0.865011      3.899182
  N      -2.990975     -2.796494      2.539927
  C      -6.413927     -5.945599      4.132642
  C      -7.484392     -6.844755      4.360838
  C      -8.770535     -6.448262      4.031276
  C      -8.993249     -5.192752      3.449440
  C      -7.873662     -4.407279      3.173324
  C      -8.059370     -3.159971      2.395452
  O      -9.057803     -2.469540      2.379257
  C      -6.940721     -2.806762      1.386771
  O      -6.694469     -3.423337      0.404664
  Br     -6.148162     -1.012154      1.761097
  N      -6.615153     -4.761526      3.489811
  C      -1.934046     -4.871126      5.752785
  C      -0.722424     -5.186526      6.420448
  C      -0.723985     -5.305722      7.800132
  C      -1.917132     -5.136397      8.508413
  C      -3.065669     -4.823885      7.777689
  C      -4.341410     -4.707228      8.525046
  O      -4.467146     -4.833771      9.729285
  C      -5.616514     -4.372926      7.734869
  O      -5.916104     -3.310203      7.283642
  Br     -6.857755     -5.908161      7.751201
  N      -3.085470     -4.665612      6.439249
  H      -3.346787     -3.441319     -0.790071
  H      -1.983811     -1.351989     -0.912737
  H      -1.247638     -0.231790      1.193289
  H      -7.304158     -7.818229      4.814258
  H      -9.613221     -7.115414      4.219026
  H      -9.987297     -4.846490      3.173862
  H       0.198256     -5.336981      5.860020
  H       0.201077     -5.539741      8.329806
  H      -1.980584     -5.252772      9.588768
  N      -4.817143     -2.703654      4.621797
  H      -5.239341     -2.180568      3.847451
  H      -4.035515     -2.136130      4.987261
  H      -5.522739     -2.818957      5.356023
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.644229832473
  N      -4.122305     -4.496818      1.723976
  C      -4.296358     -5.680986      0.913224
  C      -3.167655     -6.633277      1.301725
  N      -3.107927     -6.739340      2.779401
  C      -3.968970     -7.822078      3.309759
  C      -4.525656     -7.389510      4.668072
  N      -5.122010     -6.083162      4.476489
  Mo     -4.029605     -4.539053      3.751104
  N      -2.109882     -4.783418      4.400472
  C      -1.182901     -5.424808      3.485935
  C      -1.709051     -6.837715      3.254497
  H      -0.154253     -5.445064      3.872647
  H      -1.147609     -4.859152      2.542811
  H      -1.701948     -7.377790      4.211555
  H      -1.090264     -7.406665      2.539981
  H      -5.242849     -8.131848      5.048292
  H      -3.716978     -7.309012      5.410967
  H      -4.803941     -7.966241      2.609413
  H      -3.410362     -8.770358      3.375475
  H      -4.265769     -5.446983     -0.161788
  H      -5.284300     -6.118320      1.119564
  H      -2.218582     -6.200587      0.955975
  H      -3.272611     -7.629360      0.840826
  C      -3.362299     -3.419710      1.388388
  C      -2.992571     -2.926378      0.113527
  C      -2.228613     -1.770532      0.068445
  C      -1.827874     -1.145515      1.260636
  C      -2.231999     -1.693315      2.477611
  C      -1.841027     -1.073803      3.760450
  O      -2.310450     -1.332500      4.860352
  C      -0.742893     -0.006068      3.712036
  O      -0.901104      1.165459      3.599203
  Br      1.016121     -0.870879      3.963754
  N      -2.987642     -2.806806      2.538397
  C      -6.428526     -5.933303      4.119591
  C      -7.500545     -6.829399      4.355391
  C      -8.786558     -6.433463      4.024052
  C      -9.005684     -5.182183      3.430971
  C      -7.885973     -4.401029      3.146016
  C      -8.070299     -3.164110      2.351197
  O      -9.071304     -2.478774      2.314899
  C      -6.938857     -2.819505      1.352150
  O      -6.690812     -3.435161      0.370070
  Br     -6.140151     -1.029375      1.736952
  N      -6.627737     -4.753854      3.467183
  C      -1.940346     -4.863775      5.754218
  C      -0.717561     -5.173947      6.405342
  C      -0.693443     -5.270648      7.785387
  C      -1.872548     -5.085219      8.512769
  C      -3.034654     -4.786711      7.796245
  C      -4.296080     -4.661169      8.563601
  O      -4.393249     -4.706617      9.776060
  C      -5.603164     -4.448917      7.780557
  O      -5.993576     -3.428601      7.303207
  Br     -6.724135     -6.075261      7.876999
  N      -3.081969     -4.650758      6.455893
  H      -3.312897     -3.427094     -0.799048
  H      -1.942196     -1.343319     -0.893334
  H      -1.224759     -0.238181      1.227840
  H      -7.318175     -7.798655      4.816851
  H      -9.629882     -7.097168      4.220287
  H      -9.999518     -4.836454      3.153257
  H       0.194155     -5.333243      5.831751
  H       0.242333     -5.497796      8.300120
  H      -1.916338     -5.183684      9.595769
  N      -4.835695     -2.715059      4.615282
  H      -5.259708     -2.189725      3.842881
  H      -4.059958     -2.146485      4.992419
  H      -5.542529     -2.848571      5.346123
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.645385554102
  N      -4.128401     -4.487096      1.710816
  C      -4.306182     -5.672707      0.905116
  C      -3.179781     -6.628966      1.296782
  N      -3.117744     -6.733042      2.776708
  C      -3.972882     -7.817136      3.313609
  C      -4.524112     -7.379083      4.673215
  N      -5.128302     -6.077702      4.474048
  Mo     -4.033810     -4.537730      3.738250
  N      -2.124487     -4.780309      4.403556
  C      -1.193449     -5.421815      3.493008
  C      -1.718172     -6.833410      3.255590
  H      -0.166758     -5.445399      3.883934
  H      -1.157018     -4.853705      2.551195
  H      -1.719779     -7.373839      4.212175
  H      -1.094627     -7.399476      2.544083
  H      -5.236784     -8.123048      5.059582
  H      -3.715342     -7.288646      5.414252
  H      -4.812781     -7.963803      2.619112
  H      -3.414875     -8.765651      3.378831
  H      -4.272757     -5.443548     -0.171027
  H      -5.295616     -6.105596      1.113105
  H      -2.226159     -6.207376      0.951343
  H      -3.294932     -7.624668      0.836645
  C      -3.364574     -3.414035      1.374616
  C      -2.984399     -2.922267      0.106092
  C      -2.209656     -1.771762      0.064168
  C      -1.806224     -1.151542      1.256198
  C      -2.219233     -1.698187      2.470673
  C      -1.811835     -1.088643      3.754444
  O      -2.282194     -1.342763      4.855128
  C      -0.687852     -0.045604      3.711370
  O      -0.820007      1.130842      3.610493
  Br      1.047469     -0.951399      3.973975
  N      -2.983281     -2.806706      2.525852
  C      -6.437078     -5.930236      4.109580
  C      -7.507589     -6.823683      4.359962
  C      -8.794155     -6.433019      4.024496
  C      -9.009474     -5.187862      3.418049
  C      -7.894020     -4.405144      3.124231
  C      -8.091985     -3.167238      2.330560
  O      -9.108831     -2.507929      2.279183
  C      -6.941416     -2.779573      1.368865
  O      -6.643673     -3.380125      0.389760
  Br     -6.213589     -0.967448      1.787792
  N      -6.633554     -4.756620      3.447939
  C      -1.955961     -4.848940      5.757676
  C      -0.726697     -5.150255      6.402881
  C      -0.690222     -5.225212      7.783341
  C      -1.864145     -5.030764      8.516841
  C      -3.033192     -4.750740      7.803521
  C      -4.294398     -4.624035      8.569823
  O      -4.384306     -4.600822      9.782836
  C      -5.615008     -4.546808      7.778755
  O      -6.070762     -3.585848      7.240572
  Br     -6.585575     -6.267899      7.888832
  N      -3.096022     -4.634433      6.462667
  H      -3.302642     -3.421760     -0.807526
  H      -1.913123     -1.352594     -0.896689
  H      -1.191802     -0.251932      1.228009
  H      -7.319245     -7.786688      4.831984
  H      -9.636054     -7.094546      4.232533
  H     -10.003928     -4.842461      3.140312
  H       0.183277     -5.308118      5.824891
  H       0.251720     -5.441231      8.291356
  H      -1.898395     -5.111006      9.601469
  N      -4.855784     -2.735334      4.630326
  H      -5.298121     -2.193982      3.876639
  H      -4.083894     -2.167335      5.013734
  H      -5.548291     -2.901372      5.369980
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.646402030119
  N      -4.137915     -4.477775      1.701775
  C      -4.315449     -5.665317      0.902563
  C      -3.184272     -6.619874      1.290896
  N      -3.112722     -6.721541      2.772090
  C      -3.959150     -7.812252      3.311348
  C      -4.511111     -7.379471      4.671564
  N      -5.124315     -6.082918      4.469234
  Mo     -4.032518     -4.540063      3.723576
  N      -2.127262     -4.770710      4.396308
  C      -1.189335     -5.407728      3.488334
  C      -1.709016     -6.822322      3.248936
  H      -0.163188     -5.427172      3.880114
  H      -1.158163     -4.837992      2.546871
  H      -1.709990     -7.362752      4.205534
  H      -1.084607     -7.385631      2.536480
  H      -5.218562     -8.127955      5.058421
  H      -3.704840     -7.282602      5.413602
  H      -4.801290     -7.964056      2.621124
  H      -3.395654     -8.757787      3.373768
  H      -4.287886     -5.441050     -0.174460
  H      -5.302779     -6.099925      1.118550
  H      -2.231802     -6.200856      0.939174
  H      -3.304352     -7.615754      0.833256
  C      -3.374996     -3.408903      1.358877
  C      -2.991447     -2.923216      0.094228
  C      -2.208899     -1.776907      0.047018
  C      -1.797232     -1.152323      1.233219
  C      -2.211405     -1.694212      2.450140
  C      -1.788441     -1.091439      3.733776
  O      -2.266759     -1.337145      4.833048
  C      -0.634980     -0.081428      3.693263
  O      -0.725800      1.099296      3.596919
  Br      1.071794     -1.046208      3.949156
  N      -2.981904     -2.800303      2.506331
  C      -6.435533     -5.935871      4.110190
  C      -7.504521     -6.821907      4.387191
  C      -8.792670     -6.433993      4.054334
  C      -9.006251     -5.197849      3.430448
  C      -7.893815     -4.416330      3.122924
  C      -8.101653     -3.170279      2.342665
  O      -9.126941     -2.524695      2.295004
  C      -6.941364     -2.740108      1.410607
  O      -6.592249     -3.324857      0.437627
  Br     -6.170836     -0.975729      1.945329
  N      -6.631549     -4.767199      3.441388
  C      -1.962995     -4.834049      5.750042
  C      -0.738760     -5.122986      6.411818
  C      -0.716433     -5.186355      7.795056
  C      -1.899380     -4.995935      8.515880
  C      -3.059413     -4.733521      7.785578
  C      -4.342092     -4.611503      8.518193
  O      -4.465939     -4.540063      9.725984
  C      -5.636387     -4.617777      7.675312
  O      -6.140589     -3.680947      7.138985
  Br     -6.568459     -6.350720      7.875289
  N      -3.109048     -4.624620      6.444848
  H      -3.311172     -3.426157     -0.816563
  H      -1.908604     -1.367940     -0.916423
  H      -1.175369     -0.258698      1.201166
  H      -7.311722     -7.778897      4.869226
  H      -9.633557     -7.091140      4.278250
  H     -10.001444     -4.851994      3.155777
  H       0.179401     -5.274122      5.846255
  H       0.221280     -5.391035      8.313141
  H      -1.945125     -5.066327      9.600877
  N      -4.853436     -2.761186      4.674487
  H      -5.320443     -2.175549      3.968854
  H      -4.071150     -2.212869      5.058568
  H      -5.520004     -2.959309      5.428780
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.647078414340
  N      -4.140466     -4.464875      1.699166
  C      -4.319553     -5.653440      0.902580
  C      -3.189417     -6.609865      1.288152
  N      -3.112841     -6.704419      2.769848
  C      -3.965137     -7.793356      3.308203
  C      -4.512375     -7.368156      4.672140
  N      -5.121173     -6.068642      4.475266
  Mo     -4.025248     -4.533222      3.716196
  N      -2.124491     -4.764571      4.395897
  C      -1.183260     -5.400155      3.489420
  C      -1.707586     -6.813887      3.244029
  H      -0.157710     -5.420828      3.882462
  H      -1.151363     -4.826053      2.550014
  H      -1.705976     -7.356748      4.199303
  H      -1.089511     -7.379198      2.527838
  H      -5.220513     -8.115241      5.058568
  H      -3.705163     -7.277977      5.413460
  H      -4.811106     -7.937298      2.621781
  H      -3.405264     -8.742079      3.361388
  H      -4.297277     -5.433841     -0.175391
  H      -5.306817     -6.085995      1.126573
  H      -2.238342     -6.193317      0.927590
  H      -3.315193     -7.606766      0.835672
  C      -3.373060     -3.402253      1.352683
  C      -2.988551     -2.922045      0.088222
  C      -2.196937     -1.782380      0.037308
  C      -1.777840     -1.153911      1.219721
  C      -2.194335     -1.693554      2.439828
  C      -1.774978     -1.098159      3.728083
  O      -2.275000     -1.338045      4.818523
  C      -0.602627     -0.111102      3.701838
  O      -0.659361      1.072948      3.623602
  Br      1.077887     -1.113711      4.013673
  N      -2.970381     -2.794054      2.497022
  C      -6.433496     -5.913857      4.126835
  C      -7.503606     -6.786843      4.429800
  C      -8.792455     -6.396353      4.103325
  C      -9.003717     -5.172222      3.458670
  C      -7.888659     -4.403006      3.125503
  C      -8.100269     -3.166507      2.328076
  O      -9.133056     -2.532651      2.271724
  C      -6.971994     -2.770200      1.345253
  O      -6.691453     -3.363503      0.354895
  Br     -6.244249     -0.949159      1.734564
  N      -6.625819     -4.755393      3.443049
  C      -1.960089     -4.821340      5.748982
  C      -0.739945     -5.100488      6.422114
  C      -0.725552     -5.149119      7.808358
  C      -1.914306     -4.960022      8.520125
  C      -3.069948     -4.717626      7.779763
  C      -4.367907     -4.626853      8.495744
  O      -4.510211     -4.506355      9.696956
  C      -5.649248     -4.767605      7.645545
  O      -6.244110     -3.895498      7.092763
  Br     -6.415351     -6.572243      7.894111
  N      -3.109854     -4.613816      6.438057
  H      -3.315539     -3.425911     -0.820278
  H      -1.894728     -1.377533     -0.928524
  H      -1.152893     -0.263289      1.185394
  H      -7.313990     -7.738210      4.923907
  H      -9.635528     -7.044348      4.345264
  H      -9.998575     -4.826504      3.181596
  H       0.182086     -5.251358      5.864720
  H       0.207743     -5.348077      8.334414
  H      -1.968385     -5.022929      9.605951
  N      -4.826812     -2.762313      4.713360
  H      -5.310101     -2.140614      4.051125
  H      -4.029566     -2.233765      5.090212
  H      -5.471925     -2.977102      5.480111
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.647822443667
  N      -4.145292     -4.471397      1.685235
  C      -4.316408     -5.663356      0.888900
  C      -3.186737     -6.614989      1.281272
  N      -3.118163     -6.700790      2.762159
  C      -3.979664     -7.785550      3.297230
  C      -4.525619     -7.363266      4.662139
  N      -5.127583     -6.059466      4.470381
  Mo     -4.031024     -4.532157      3.701142
  N      -2.136595     -4.763727      4.397503
  C      -1.189718     -5.398164      3.496284
  C      -1.716734     -6.810294      3.243455
  H      -0.166631     -5.418958      3.896670
  H      -1.148715     -4.822012      2.558543
  H      -1.714501     -7.355793      4.197152
  H      -1.100705     -7.377216      2.526784
  H      -5.235999     -8.107576      5.048540
  H      -3.715990     -7.280732      5.402546
  H      -4.825344     -7.923084      2.609246
  H      -3.422445     -8.736298      3.346572
  H      -4.291701     -5.446992     -0.189826
  H      -5.303210     -6.098706      1.110454
  H      -2.237395     -6.193641      0.919470
  H      -3.306242     -7.614931      0.834778
  C      -3.373809     -3.409185      1.341701
  C      -2.987886     -2.928502      0.074677
  C      -2.194612     -1.791631      0.027064
  C      -1.776255     -1.164591      1.211144
  C      -2.194992     -1.706225      2.431381
  C      -1.782562     -1.119572      3.724240
  O      -2.288874     -1.366159      4.809755
  C      -0.610615     -0.135137      3.703918
  O      -0.660534      1.047834      3.606445
  Br      1.075576     -1.142782      3.976600
  N      -2.973385     -2.802054      2.487414
  C      -6.438755     -5.903791      4.125095
  C      -7.512385     -6.771499      4.430817
  C      -8.800092     -6.381355      4.097371
  C      -9.011585     -5.160682      3.446964
  C      -7.890927     -4.397848      3.114648
  C      -8.086429     -3.158285      2.320603
  O      -9.110251     -2.508874      2.260876
  C      -6.930170     -2.737979      1.384876
  O      -6.629250     -3.294218      0.379811
  Br     -6.146200     -0.972171      1.896233
  N      -6.630431     -4.752395      3.432210
  C      -1.971656     -4.806267      5.751049
  C      -0.752090     -5.076338      6.427146
  C      -0.735562     -5.099869      7.813580
  C      -1.923618     -4.901182      8.522509
  C      -3.083683     -4.681885      7.781807
  C      -4.377664     -4.608581      8.510964
  O      -4.510113     -4.419019      9.703550
  C      -5.669435     -4.876278      7.713617
  O      -6.324560     -4.100850      7.087774
  Br     -6.211074     -6.761813      7.957908
  N      -3.124442     -4.594870      6.437330
  H      -3.315051     -3.430857     -0.835001
  H      -1.890510     -1.382157     -0.938054
  H      -1.151444     -0.273676      1.178556
  H      -7.330683     -7.719514      4.934105
  H      -9.646568     -7.025329      4.340177
  H     -10.005087     -4.815061      3.165189
  H       0.168361     -5.239587      5.870866
  H       0.197324     -5.290744      8.343598
  H      -1.977523     -4.947601      9.609369
  N      -4.826442     -2.757020      4.701537
  H      -5.317578     -2.131038      4.051059
  H      -4.022409     -2.229592      5.069098
  H      -5.466125     -2.973480      5.473919
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.648541637707
  N      -4.150684     -4.479714      1.676671
  C      -4.310289     -5.667741      0.870316
  C      -3.170985     -6.608015      1.260682
  N      -3.111405     -6.702229      2.742243
  C      -3.965482     -7.798921      3.264176
  C      -4.515012     -7.393491      4.632964
  N      -5.123812     -6.090696      4.455762
  Mo     -4.036486     -4.554369      3.691051
  N      -2.142409     -4.775446      4.397039
  C      -1.189780     -5.400132      3.495413
  C      -1.711650     -6.809898      3.227790
  H      -0.169322     -5.423136      3.902215
  H      -1.143790     -4.817684      2.562033
  H      -1.714411     -7.365157      4.175719
  H      -1.089833     -7.366885      2.508374
  H      -5.222372     -8.146594      5.008733
  H      -3.706820     -7.315051      5.375900
  H      -4.809009     -7.933522      2.572518
  H      -3.402345     -8.746245      3.303991
  H      -4.284180     -5.442233     -0.206762
  H      -5.292597     -6.115121      1.084864
  H      -2.224250     -6.174594      0.908336
  H      -3.276923     -7.606770      0.806831
  C      -3.384942     -3.409499      1.342422
  C      -3.000632     -2.916453      0.078004
  C      -2.211326     -1.776323      0.041397
  C      -1.793311     -1.163846      1.232732
  C      -2.207542     -1.717697      2.447757
  C      -1.772681     -1.147013      3.741227
  O      -2.253566     -1.403912      4.835679
  C      -0.591480     -0.173190      3.710050
  O      -0.632268      1.010937      3.631531
  Br      1.085915     -1.201785      3.953221
  N      -2.988707     -2.812277      2.495149
  C      -6.437474     -5.933839      4.120949
  C      -7.512507     -6.798692      4.432860
  C      -8.800628     -6.406823      4.101068
  C      -9.012402     -5.184344      3.451943
  C      -7.892373     -4.421619      3.119670
  C      -8.083751     -3.176863      2.335322
  O      -9.110656     -2.533145      2.264276
  C      -6.906403     -2.728728      1.440884
  O      -6.580182     -3.255270      0.428387
  Br     -6.181043     -0.950902      1.995921
  N      -6.631759     -4.780155      3.429768
  C      -1.977937     -4.813663      5.750466
  C      -0.756791     -5.073580      6.426928
  C      -0.740938     -5.097183      7.812190
  C      -1.927843     -4.891827      8.523414
  C      -3.087106     -4.666469      7.781287
  C      -4.377584     -4.540923      8.504175
  O      -4.513996     -4.275385      9.681836
  C      -5.669950     -4.740798      7.686262
  O      -6.280512     -3.931512      7.059334
  Br     -6.330564     -6.586348      7.967037
  N      -3.129828     -4.599573      6.437275
  H      -3.324993     -3.411140     -0.837173
  H      -1.908128     -1.357052     -0.918933
  H      -1.166153     -0.273451      1.208901
  H      -7.330713     -7.743447      4.942094
  H      -9.647163     -7.048151      4.349947
  H     -10.006099     -4.835974      3.174804
  H       0.165167     -5.237230      5.870660
  H       0.194404     -5.284975      8.341647
  H      -1.977395     -4.923616      9.610752
  N      -4.844041     -2.803367      4.718943
  H      -5.359001     -2.181542      4.083040
  H      -4.040129     -2.265500      5.077178
  H      -5.463616     -3.041014      5.502981
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.648951710693
  N      -4.151768     -4.474463      1.663730
  C      -4.307871     -5.660997      0.855382
  C      -3.167864     -6.598786      1.251955
  N      -3.116713     -6.695783      2.735038
  C      -3.971629     -7.794137      3.251531
  C      -4.519822     -7.391722      4.621497
  N      -5.127300     -6.087424      4.449082
  Mo     -4.038703     -4.555269      3.676994
  N      -2.149778     -4.778416      4.398757
  C      -1.194004     -5.403283      3.500348
  C      -1.718362     -6.809680      3.226456
  H      -0.176754     -5.433044      3.913699
  H      -1.139726     -4.819116      2.568397
  H      -1.729842     -7.369035      4.171982
  H      -1.093368     -7.364148      2.507916
  H      -5.228851     -8.146076      4.993076
  H      -3.711986     -7.316873      5.365173
  H      -4.815317     -7.923299      2.558770
  H      -3.410912     -8.742696      3.287596
  H      -4.275534     -5.432508     -0.220807
  H      -5.290445     -6.110094      1.062887
  H      -2.218931     -6.164622      0.908605
  H      -3.269076     -7.597333      0.795856
  C      -3.381482     -3.405333      1.334916
  C      -2.990949     -2.907135      0.075451
  C      -2.196256     -1.769339      0.047648
  C      -1.778747     -1.167459      1.243592
  C      -2.199284     -1.723986      2.453334
  C      -1.757658     -1.159351      3.748131
  O      -2.239768     -1.408798      4.844046
  C      -0.568945     -0.193566      3.715947
  O      -0.603014      0.990312      3.634464
  Br      1.098431     -1.235381      3.964325
  N      -2.987313     -2.815803      2.492288
  C      -6.444062     -5.923839      4.123051
  C      -7.521961     -6.778534      4.454904
  C      -8.810044     -6.382856      4.128448
  C      -9.018535     -5.166351      3.465984
  C      -7.899375     -4.410526      3.117930
  C      -8.098331     -3.173670      2.323547
  O      -9.135805     -2.550530      2.232289
  C      -6.934837     -2.737964      1.404412
  O      -6.603730     -3.293084      0.408895
  Br     -6.188879     -0.960813      1.937519
  N      -6.637237     -4.772360      3.423038
  C      -1.984564     -4.803743      5.752416
  C      -0.761429     -5.054415      6.429948
  C      -0.744432     -5.066476      7.814912
  C      -1.930921     -4.857278      8.527272
  C      -3.089742     -4.639899      7.781169
  C      -4.384636     -4.500694      8.488117
  O      -4.537424     -4.227169      9.662630
  C      -5.654281     -4.820195      7.669713
  O      -6.352282     -4.067144      7.066626
  Br     -6.181580     -6.697114      8.030994
  N      -3.134883     -4.588983      6.438911
  H      -3.313365     -3.394724     -0.843455
  H      -1.889116     -1.347165     -0.908682
  H      -1.146491     -0.280310      1.226616
  H      -7.339600     -7.716861      4.975922
  H      -9.657586     -7.016477      4.392185
  H     -10.012382     -4.816038      3.192350
  H       0.160737     -5.222975      5.874770
  H       0.193016     -5.247650      8.343647
  H      -1.978242     -4.877744      9.614591
  N      -4.844005     -2.822038      4.731841
  H      -5.374094     -2.194867      4.112573
  H      -4.037549     -2.285637      5.086033
  H      -5.447287     -3.078039      5.522947
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.649512537429
  N      -4.153137     -4.482379      1.653649
  C      -4.300439     -5.669022      0.843209
  C      -3.155564     -6.599383      1.241933
  N      -3.110853     -6.697862      2.725917
  C      -3.970467     -7.798344      3.233324
  C      -4.516940     -7.407458      4.606876
  N      -5.120001     -6.099262      4.446487
  Mo     -4.032787     -4.569904      3.667637
  N      -2.147158     -4.789523      4.398156
  C      -1.186184     -5.414868      3.505843
  C      -1.714085     -6.817909      3.221738
  H      -0.173026     -5.451218      3.928573
  H      -1.120568     -4.826067      2.577154
  H      -1.729219     -7.382426      4.164110
  H      -1.089619     -7.370857      2.501834
  H      -5.229213     -8.162613      4.970230
  H      -3.709981     -7.343577      5.352371
  H      -4.815357     -7.916597      2.540201
  H      -3.412915     -8.749235      3.257973
  H      -4.268154     -5.440262     -0.232800
  H      -5.280934     -6.123555      1.050006
  H      -2.208521     -6.156975      0.903387
  H      -3.247202     -7.598099      0.784230
  C      -3.380257     -3.413863      1.326886
  C      -2.989245     -2.914497      0.068057
  C      -2.191578     -1.778510      0.041819
  C      -1.776177     -1.175861      1.238465
  C      -2.203265     -1.731806      2.446867
  C      -1.783007     -1.162168      3.746009
  O      -2.293779     -1.397020      4.831865
  C      -0.591428     -0.198612      3.731076
  O      -0.613395      0.984912      3.642411
  Br      1.067343     -1.249457      4.020941
  N      -2.987979     -2.824160      2.484150
  C      -6.438805     -5.926038      4.131350
  C      -7.519513     -6.768845      4.480309
  C      -8.807478     -6.366424      4.162421
  C      -9.013325     -5.153239      3.494664
  C      -7.892302     -4.407000      3.130844
  C      -8.093853     -3.167051      2.340821
  O      -9.128801     -2.536261      2.269059
  C      -6.942004     -2.724330      1.413242
  O      -6.646778     -3.251033      0.390770
  Br     -6.160231     -0.972081      1.974403
  N      -6.629141     -4.777949      3.426204
  C      -1.986636     -4.805110      5.752520
  C      -0.765267     -5.043003      6.437294
  C      -0.755084     -5.044319      7.822784
  C      -1.945350     -4.832671      8.528024
  C      -3.101666     -4.625044      7.775436
  C      -4.402581     -4.488234      8.473259
  O      -4.564368     -4.207343      9.644513
  C      -5.665929     -4.806029      7.645791
  O      -6.370352     -4.054474      7.047621
  Br     -6.128513     -6.715505      7.908730
  N      -3.140815     -4.590511      6.432386
  H      -3.314668     -3.400324     -0.850776
  H      -1.883416     -1.354669     -0.913787
  H      -1.147392     -0.286560      1.224341
  H      -7.341392     -7.702124      5.012218
  H      -9.657361     -6.991116      4.439841
  H     -10.007061     -4.796696      3.228098
  H       0.160149     -5.210472      5.887667
  H       0.179678     -5.219108      8.357557
  H      -1.996498     -4.842784      9.615476
  N      -4.826345     -2.837378      4.739390
  H      -5.373936     -2.206631      4.138908
  H      -4.013810     -2.300093      5.076245
  H      -5.408540     -3.099926      5.543916
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.649854940089
  N      -4.158812     -4.484083      1.636603
  C      -4.293794     -5.668165      0.819053
  C      -3.148198     -6.594037      1.223720
  N      -3.114881     -6.695244      2.707770
  C      -3.981049     -7.797099      3.203699
  C      -4.526235     -7.419555      4.580794
  N      -5.122862     -6.106914      4.433121
  Mo     -4.039760     -4.579703      3.650366
  N      -2.157887     -4.798789      4.397914
  C      -1.191892     -5.419632      3.507549
  C      -1.720871     -6.820004      3.211043
  H      -0.181797     -5.460823      3.937151
  H      -1.116287     -4.824643      2.583277
  H      -1.738782     -7.391269      4.149369
  H      -1.095493     -7.370271      2.489519
  H      -5.241952     -8.175185      4.935183
  H      -3.718883     -7.367970      5.326882
  H      -4.825621     -7.903836      2.508703
  H      -3.426288     -8.750023      3.217855
  H      -4.254930     -5.433957     -0.255463
  H      -5.274167     -6.127794      1.016314
  H      -2.202092     -6.142113      0.893715
  H      -3.227327     -7.592754      0.764466
  C      -3.382898     -3.413975      1.321175
  C      -2.988812     -2.906193      0.065983
  C      -2.189301     -1.772020      0.050824
  C      -1.774425     -1.180559      1.253793
  C      -2.205573     -1.744831      2.457464
  C      -1.789344     -1.187461      3.762386
  O      -2.296686     -1.439242      4.846141
  C      -0.580046     -0.247334      3.760017
  O      -0.578055      0.937659      3.693546
  Br      1.055666     -1.333777      4.057854
  N      -2.995203     -2.834375      2.484440
  C      -6.442969     -5.928938      4.130653
  C      -7.524756     -6.763182      4.494950
  C      -8.813270     -6.359628      4.181143
  C      -9.021031     -5.153773      3.501717
  C      -7.898143     -4.414055      3.128335
  C      -8.095884     -3.185169      2.321919
  O      -9.130525     -2.554660      2.233775
  C      -6.926680     -2.726041      1.426161
  O      -6.608983     -3.236210      0.402652
  Br     -6.188518     -0.962978      2.012955
  N      -6.635004     -4.786159      3.418336
  C      -1.992423     -4.798701      5.753143
  C      -0.767243     -5.021803      6.436506
  C      -0.749661     -4.999166      7.822345
  C      -1.935738     -4.778298      8.530838
  C      -3.097613     -4.595657      7.781089
  C      -4.396329     -4.449798      8.481507
  O      -4.563396     -4.087316      9.629077
  C      -5.656813     -4.825942      7.676932
  O      -6.378107     -4.125265      7.038232
  Br     -6.053023     -6.741187      8.011895
  N      -3.144257     -4.582663      6.436916
  H      -3.313134     -3.384433     -0.857391
  H      -1.878234     -1.338923     -0.900723
  H      -1.143149     -0.293182      1.247633
  H      -7.348936     -7.690773      5.037352
  H      -9.664206     -6.979149      4.467575
  H     -10.015163     -4.799142      3.234139
  H       0.155590     -5.194972      5.885987
  H       0.187839     -5.161322      8.355500
  H      -1.980731     -4.768466      9.618793
  N      -4.834808     -2.852145      4.732448
  H      -5.392225     -2.227138      4.137069
  H      -4.022681     -2.308778      5.060643
  H      -5.409731     -3.117823      5.539790
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.650042221030
  N      -4.172025     -4.478663      1.634558
  C      -4.289024     -5.660957      0.808549
  C      -3.134546     -6.573702      1.214597
  N      -3.113075     -6.683570      2.699257
  C      -3.979915     -7.794342      3.178135
  C      -4.527821     -7.439694      4.560206
  N      -5.120450     -6.122916      4.432945
  Mo     -4.043795     -4.592403      3.653171
  N      -2.162060     -4.802374      4.408410
  C      -1.190403     -5.417676      3.521476
  C      -1.720760     -6.812590      3.206765
  H      -0.185386     -5.469687      3.961758
  H      -1.100239     -4.812767      2.604740
  H      -1.741836     -7.395091      4.138102
  H      -1.093748     -7.355309      2.480971
  H      -5.248497     -8.199428      4.895329
  H      -3.724202     -7.404495      5.311345
  H      -4.824024     -7.888273      2.480748
  H      -3.424104     -8.746746      3.174873
  H      -4.249024     -5.420819     -0.264554
  H      -5.264777     -6.132554      1.000499
  H      -2.192693     -6.103730      0.897443
  H      -3.192396     -7.571033      0.748982
  C      -3.396456     -3.403945      1.328033
  C      -3.006759     -2.890323      0.072157
  C      -2.205192     -1.758172      0.059376
  C      -1.782558     -1.176498      1.264935
  C      -2.210386     -1.745729      2.467869
  C      -1.778480     -1.195371      3.769878
  O      -2.278514     -1.435794      4.859286
  C      -0.552343     -0.275767      3.759359
  O      -0.517834      0.905736      3.658730
  Br      1.072089     -1.410973      3.937365
  N      -3.006841     -2.830275      2.494891
  C      -6.440507     -5.936268      4.143525
  C      -7.525832     -6.758550      4.521333
  C      -8.813384     -6.346174      4.214934
  C      -9.016061     -5.143699      3.528895
  C      -7.889267     -4.415203      3.144401
  C      -8.079854     -3.195710      2.323430
  O      -9.117386     -2.571579      2.215344
  C      -6.913931     -2.752924      1.418450
  O      -6.592157     -3.287339      0.408418
  Br     -6.170248     -0.984064      1.974440
  N      -6.627583     -4.797796      3.427809
  C      -2.001410     -4.796348      5.765806
  C      -0.774845     -5.001431      6.451843
  C      -0.760081     -4.972584      7.837829
  C      -1.949247     -4.760857      8.543893
  C      -3.112675     -4.598031      7.792146
  C      -4.416021     -4.458384      8.484760
  O      -4.592961     -4.103513      9.632932
  C      -5.666087     -4.828531      7.664201
  O      -6.371416     -4.124318      7.010935
  Br     -6.066218     -6.746096      7.983820
  N      -3.155915     -4.595094      6.447267
  H      -3.338281     -3.363177     -0.851738
  H      -1.896020     -1.319461     -0.890779
  H      -1.145539     -0.293053      1.262693
  H      -7.355561     -7.682035      5.072621
  H      -9.667374     -6.956887      4.511350
  H     -10.008546     -4.783311      3.262542
  H       0.151384     -5.161826      5.903383
  H       0.178257     -5.121293      8.373669
  H      -1.993433     -4.744388      9.631882
  N      -4.838652     -2.861499      4.735243
  H      -5.403389     -2.250167      4.134287
  H      -4.029050     -2.306458      5.053089
  H      -5.407107     -3.124827      5.547284
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.650594348630
  N      -4.177418     -4.480559      1.616220
  C      -4.283545     -5.662767      0.788016
  C      -3.127156     -6.569350      1.202389
  N      -3.117027     -6.683185      2.687632
  C      -3.982043     -7.798630      3.158952
  C      -4.531680     -7.450905      4.541991
  N      -5.122696     -6.132576      4.420568
  Mo     -4.049629     -4.603548      3.636933
  N      -2.172176     -4.811220      4.410125
  C      -1.196168     -5.423522      3.526085
  C      -1.726357     -6.815049      3.201926
  H      -0.195038     -5.483601      3.973872
  H      -1.095760     -4.814908      2.613022
  H      -1.754645     -7.403498      4.129265
  H      -1.094753     -7.352653      2.476195
  H      -5.255418     -8.212329      4.868009
  H      -3.729729     -7.420797      5.295265
  H      -4.825192     -7.889193      2.459657
  H      -3.424744     -8.749811      3.151298
  H      -4.235341     -5.419177     -0.283883
  H      -5.258265     -6.139414      0.969771
  H      -2.184920     -6.092631      0.898018
  H      -3.172433     -7.566686      0.734897
  C      -3.396985     -3.406350      1.318521
  C      -2.999252     -2.887471      0.067268
  C      -2.192463     -1.758365      0.064197
  C      -1.772838     -1.187532      1.275569
  C      -2.208893     -1.758891      2.472707
  C      -1.773833     -1.214233      3.775993
  O      -2.291721     -1.427452      4.863231
  C      -0.542718     -0.300650      3.765905
  O      -0.505204      0.882478      3.693565
  Br      1.063992     -1.439691      4.044914
  N      -3.012334     -2.840312      2.490939
  C      -6.444645     -5.940784      4.141917
  C      -7.531678     -6.752051      4.540895
  C      -8.819576     -6.333228      4.245024
  C      -9.020299     -5.134194      3.550960
  C      -7.894142     -4.414933      3.149620
  C      -8.090901     -3.198070      2.328078
  O      -9.129720     -2.574728      2.227128
  C      -6.935551     -2.758778      1.407760
  O      -6.643494     -3.276593      0.380512
  Br     -6.140252     -1.026234      2.002807
  N      -6.631743     -4.804129      3.421108
  C      -2.009022     -4.789496      5.767882
  C      -0.776984     -4.977180      6.450026
  C      -0.755446     -4.933678      7.834737
  C      -1.942109     -4.724587      8.546293
  C      -3.109614     -4.578680      7.797469
  C      -4.413695     -4.436715      8.484397
  O      -4.599207     -4.090086      9.633906
  C      -5.650304     -4.827824      7.650186
  O      -6.382053     -4.129233      7.021889
  Br     -6.003124     -6.760992      7.946722
  N      -3.160266     -4.593447      6.453593
  H      -3.327290     -3.353452     -0.860908
  H      -1.877337     -1.316299     -0.881610
  H      -1.129420     -0.308295      1.280810
  H      -7.359793     -7.669541      5.101673
  H      -9.674229     -6.934432      4.557895
  H     -10.012963     -4.767885      3.294847
  H       0.148594     -5.135925      5.899101
  H       0.188201     -5.067702      8.366254
  H      -1.979181     -4.697699      9.633957
  N      -4.846166     -2.878149      4.723471
  H      -5.414181     -2.275334      4.117500
  H      -4.039295     -2.318329      5.041739
  H      -5.413207     -3.145644      5.535452
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.650955177163
  N      -4.181248     -4.475534      1.597101
  C      -4.280318     -5.658016      0.769977
  C      -3.124665     -6.563219      1.190739
  N      -3.118825     -6.677315      2.677600
  C      -3.981714     -7.796330      3.144982
  C      -4.530341     -7.454163      4.529944
  N      -5.122761     -6.135934      4.410692
  Mo     -4.052938     -4.609793      3.618833
  N      -2.183471     -4.814702      4.411242
  C      -1.201148     -5.423238      3.530757
  C      -1.728721     -6.813236      3.196964
  H      -0.203127     -5.488322      3.984269
  H      -1.095189     -4.809978      2.621190
  H      -1.762758     -7.405605      4.121493
  H      -1.093608     -7.346752      2.471738
  H      -5.254244     -8.217069      4.851890
  H      -3.729571     -7.424920      5.283936
  H      -4.826510     -7.884806      2.447307
  H      -3.423858     -8.747108      3.132108
  H      -4.226063     -5.415568     -0.301896
  H      -5.255690     -6.135082      0.947510
  H      -2.180657     -6.087074      0.891065
  H      -3.167766     -7.560776      0.723643
  C      -3.393656     -3.405703      1.306122
  C      -2.982294     -2.885433      0.062300
  C      -2.167183     -1.761246      0.068703
  C      -1.754472     -1.195051      1.284362
  C      -2.207276     -1.766540      2.475225
  C      -1.792504     -1.224680      3.786176
  O      -2.336360     -1.433861      4.861650
  C      -0.527964     -0.357119      3.811100
  O      -0.441830      0.824058      3.748690
  Br      1.026212     -1.562432      4.115862
  N      -3.013912     -2.845486      2.481689
  C      -6.448384     -5.939374      4.139063
  C      -7.533776     -6.740203      4.561074
  C      -8.822748     -6.318740      4.274442
  C      -9.023143     -5.127112      3.567984
  C      -7.900338     -4.415789      3.143697
  C      -8.112278     -3.206347      2.312180
  O      -9.154830     -2.587705      2.223483
  C      -6.968190     -2.753271      1.384024
  O      -6.691176     -3.253388      0.343354
  Br     -6.186446     -1.014846      1.981979
  N      -6.635489     -4.808609      3.407746
  C      -2.017299     -4.778540      5.767702
  C      -0.778072     -4.944576      6.444168
  C      -0.747250     -4.882592      7.828169
  C      -1.931828     -4.678486      8.545287
  C      -3.104317     -4.555690      7.801156
  C      -4.412128     -4.426386      8.483658
  O      -4.609876     -4.052440      9.622202
  C      -5.632727     -4.870740      7.648196
  O      -6.397688     -4.202668      7.027426
  Br     -5.922415     -6.810954      7.974129
  N      -3.165248     -4.587200      6.458697
  H      -3.306203     -3.347023     -0.869457
  H      -1.842025     -1.320085     -0.873340
  H      -1.108156     -0.318335      1.298335
  H      -7.357597     -7.651372      5.130688
  H      -9.676227     -6.911288      4.605843
  H     -10.016941     -4.758819      3.318225
  H       0.146647     -5.096717      5.889669
  H       0.201659     -4.999717      8.353745
  H      -1.961837     -4.638350      9.632880
  N      -4.850379     -2.892725      4.721590
  H      -5.423074     -2.285812      4.121877
  H      -4.045925     -2.333830      5.043379
  H      -5.412339     -3.171044      5.533909
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.651291616845
  N      -4.193750     -4.465113      1.583948
  C      -4.283013     -5.645634      0.752350
  C      -3.126402     -6.548515      1.174506
  N      -3.124458     -6.667834      2.661202
  C      -3.986454     -7.791661      3.120833
  C      -4.534337     -7.462028      4.509089
  N      -5.125339     -6.142183      4.399170
  Mo     -4.062734     -4.615172      3.605532
  N      -2.197918     -4.818209      4.414913
  C      -1.210589     -5.416832      3.532223
  C      -1.734793     -6.805111      3.184141
  H      -0.214155     -5.485730      3.988686
  H      -1.100631     -4.795932      2.628315
  H      -1.768684     -7.405797      4.103234
  H      -1.097963     -7.331485      2.455073
  H      -5.259195     -8.226539      4.824087
  H      -3.732740     -7.439490      5.262357
  H      -4.831608     -7.876786      2.423364
  H      -3.425683     -8.740650      3.100078
  H      -4.224547     -5.398853     -0.318345
  H      -5.257706     -6.126869      0.923133
  H      -2.183709     -6.066163      0.879274
  H      -3.162247     -7.545158      0.705593
  C      -3.399763     -3.397254      1.304660
  C      -2.979758     -2.869900      0.066772
  C      -2.156771     -1.751987      0.085743
  C      -1.742922     -1.199918      1.307822
  C      -2.204826     -1.777616      2.492275
  C      -1.789434     -1.254343      3.810070
  O      -2.347814     -1.458687      4.879181
  C      -0.499921     -0.427059      3.851781
  O      -0.376129      0.751456      3.808991
  Br      1.010940     -1.685946      4.163065
  N      -3.022116     -2.849062      2.485971
  C      -6.452613     -5.943276      4.140931
  C      -7.536323     -6.735860      4.582188
  C      -8.826599     -6.312284      4.304564
  C      -9.030298     -5.128336      3.586111
  C      -7.908475     -4.424926      3.145221
  C      -8.123925     -3.232037      2.291758
  O      -9.172565     -2.627178      2.179989
  C      -6.982992     -2.791589      1.353169
  O      -6.691313     -3.318048      0.330144
  Br     -6.205374     -1.040723      1.923345
  N      -6.643069     -4.818453      3.401367
  C      -2.023590     -4.769516      5.770584
  C      -0.777399     -4.913743      6.440229
  C      -0.736131     -4.835728      7.823336
  C      -1.916665     -4.636440      8.548418
  C      -3.095577     -4.535442      7.812734
  C      -4.401371     -4.408829      8.500995
  O      -4.600181     -4.027192      9.636250
  C      -5.622028     -4.855129      7.665157
  O      -6.390552     -4.192852      7.043183
  Br     -5.880937     -6.806273      7.962473
  N      -3.166944     -4.583395      6.470751
  H      -3.301954     -3.322148     -0.870221
  H      -1.824858     -1.304553     -0.851431
  H      -1.088550     -0.329463      1.330876
  H      -7.357498     -7.641962      5.158897
  H      -9.679447     -6.898133      4.649412
  H     -10.025227     -4.761834      3.338587
  H       0.144824     -5.061425      5.881221
  H       0.218085     -4.935107      8.342433
  H      -1.938093     -4.583294      9.635780
  N      -4.860965     -2.902901      4.718185
  H      -5.435016     -2.299060      4.117169
  H      -4.059209     -2.341363      5.040813
  H      -5.424475     -3.182254      5.528416
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.651616732872
  N      -4.206860     -4.458221      1.572476
  C      -4.285216     -5.639590      0.739113
  C      -3.125989     -6.538117      1.161391
  N      -3.127238     -6.660185      2.648103
  C      -3.986188     -7.790415      3.101086
  C      -4.536663     -7.472933      4.491721
  N      -5.128726     -6.152931      4.388425
  Mo     -4.073413     -4.623717      3.595440
  N      -2.214069     -4.819390      4.421602
  C      -1.220376     -5.407374      3.537802
  C      -1.738255     -6.794738      3.175236
  H      -0.225449     -5.477851      3.997300
  H      -1.108034     -4.779283      2.639203
  H      -1.771260     -7.402972      4.089267
  H      -1.098376     -7.313136      2.443204
  H      -5.261871     -8.239637      4.799536
  H      -3.736070     -7.454690      5.246053
  H      -4.830723     -7.875811      2.403130
  H      -3.419786     -8.736026      3.074184
  H      -4.225189     -5.392121     -0.331508
  H      -5.258033     -6.125913      0.907398
  H      -2.185303     -6.049952      0.867673
  H      -3.155745     -7.534276      0.691611
  C      -3.406489     -3.392427      1.302652
  C      -2.976851     -2.863741      0.068105
  C      -2.146016     -1.752595      0.094761
  C      -1.729750     -1.209777      1.320746
  C      -2.198973     -1.789746      2.502227
  C      -1.772962     -1.282392      3.822815
  O      -2.343247     -1.465831      4.889200
  C      -0.470322     -0.477452      3.865208
  O      -0.320769      0.697701      3.819918
  Br      1.021096     -1.770604      4.140510
  N      -3.029216     -2.851144      2.488543
  C      -6.455648     -5.954634      4.138408
  C      -7.538176     -6.740817      4.592277
  C      -8.829124     -6.314096      4.321369
  C      -9.033915     -5.133293      3.598594
  C      -7.911335     -4.437465      3.146527
  C      -8.122952     -3.248322      2.287619
  O      -9.168092     -2.636665      2.175952
  C      -6.973924     -2.804654      1.361611
  O      -6.688841     -3.309414      0.326286
  Br     -6.208573     -1.053860      1.949568
  N      -6.646612     -4.835865      3.392939
  C      -2.034716     -4.759470      5.776443
  C      -0.782749     -4.877648      6.440891
  C      -0.734184     -4.786662      7.823377
  C      -1.913315     -4.599331      8.554270
  C      -3.097564     -4.523799      7.825791
  C      -4.403318     -4.409412      8.518794
  O      -4.602457     -4.046370      9.659195
  C      -5.622521     -4.856560      7.680347
  O      -6.388680     -4.195467      7.054029
  Br     -5.878970     -6.809779      7.974542
  N      -3.175103     -4.584852      6.484100
  H      -3.298249     -3.310885     -0.872085
  H      -1.806435     -1.303553     -0.839744
  H      -1.065353     -0.347092      1.349641
  H      -7.358216     -7.644057      5.173011
  H      -9.682207     -6.893911      4.676015
  H     -10.029045     -4.764165      3.355518
  H       0.138733     -5.012529      5.878233
  H       0.224445     -4.864867      8.337564
  H      -1.928635     -4.535432      9.641399
  N      -4.878009     -2.909416      4.706003
  H      -5.450426     -2.313876      4.096357
  H      -4.081714     -2.340237      5.029063
  H      -5.446257     -3.183063      5.514089
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.651899371187
  N      -4.213979     -4.450529      1.558864
  C      -4.288229     -5.631894      0.724679
  C      -3.128753     -6.530019      1.147547
  N      -3.132708     -6.656090      2.634366
  C      -3.988610     -7.790768      3.082784
  C      -4.537196     -7.479675      4.476027
  N      -5.131021     -6.159888      4.377413
  Mo     -4.079767     -4.630803      3.582104
  N      -2.229793     -4.826567      4.427430
  C      -1.231091     -5.406526      3.542897
  C      -1.744842     -6.791108      3.166132
  H      -0.238223     -5.480986      4.005875
  H      -1.115943     -4.772141      2.649188
  H      -1.781389     -7.406868      4.074805
  H      -1.100889     -7.301327      2.432326
  H      -5.261917     -8.248075      4.781481
  H      -3.735625     -7.463033      5.229286
  H      -4.834084     -7.875331      2.385692
  H      -3.419840     -8.734694      3.050996
  H      -4.224917     -5.383872     -0.345795
  H      -5.260732     -6.119485      0.889710
  H      -2.186920     -6.042790      0.856663
  H      -3.158993     -7.525160      0.675328
  C      -3.403461     -3.389603      1.297555
  C      -2.959822     -2.859245      0.069078
  C      -2.119904     -1.754871      0.106596
  C      -1.707896     -1.220646      1.337338
  C      -2.190547     -1.801420      2.512721
  C      -1.771993     -1.299177      3.838259
  O      -2.351750     -1.481104      4.899657
  C      -0.461575     -0.507584      3.892606
  O      -0.300000      0.666186      3.854583
  Br      1.016154     -1.818199      4.160555
  N      -3.029212     -2.855814      2.487993
  C      -6.459998     -5.959854      4.133877
  C      -7.541534     -6.738679      4.602700
  C      -8.833098     -6.307580      4.341097
  C      -9.038179     -5.129333      3.614144
  C      -7.917648     -4.441737      3.145567
  C      -8.134248     -3.253611      2.286287
  O      -9.180129     -2.642659      2.180635
  C      -6.997514     -2.824023      1.338566
  O      -6.737923     -3.327386      0.295920
  Br     -6.181447     -1.097154      1.931672
  N      -6.652062     -4.845659      3.381299
  C      -2.044590     -4.752605      5.780856
  C      -0.785489     -4.844489      6.436842
  C      -0.726798     -4.740010      7.817505
  C      -1.902694     -4.564291      8.556645
  C      -3.093100     -4.511348      7.836312
  C      -4.397419     -4.409302      8.532679
  O      -4.599788     -4.041213      9.670522
  C      -5.612790     -4.862276      7.689001
  O      -6.382036     -4.204044      7.063850
  Br     -5.861320     -6.818828      7.978839
  N      -3.180625     -4.585458      6.496680
  H      -3.277084     -3.299968     -0.875432
  H      -1.770339     -1.305330     -0.823651
  H      -1.037313     -0.362949      1.374860
  H      -7.358137     -7.638261      5.188031
  H      -9.685437     -6.880156      4.708895
  H     -10.033719     -4.755667      3.379905
  H       0.134249     -4.968461      5.868151
  H       0.237777     -4.797919      8.323615
  H      -1.910187     -4.490909      9.643095
  N      -4.887562     -2.924116      4.703370
  H      -5.460012     -2.326850      4.094768
  H      -4.094066     -2.354238      5.032615
  H      -5.456743     -3.203338      5.509669
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.652166087226
  N      -4.220828     -4.443792      1.548071
  C      -4.294721     -5.626399      0.714968
  C      -3.135290     -6.525784      1.136385
  N      -3.139144     -6.655331      2.623158
  C      -3.993442     -7.792905      3.068148
  C      -4.539218     -7.486600      4.463795
  N      -5.133190     -6.166331      4.369540
  Mo     -4.084427     -4.638484      3.570775
  N      -2.243596     -4.837495      4.431109
  C      -1.240929     -5.411342      3.545648
  C      -1.752175     -6.792706      3.156931
  H      -0.249824     -5.489260      4.011544
  H      -1.123682     -4.772253      2.655610
  H      -1.790757     -7.415709      4.060516
  H      -1.106007     -7.295830      2.420450
  H      -5.264168     -8.255340      4.768802
  H      -3.736057     -7.472614      5.215453
  H      -4.839821     -7.876010      2.371959
  H      -3.423343     -8.735772      3.031914
  H      -4.231124     -5.379958     -0.356015
  H      -5.267048     -6.113587      0.880619
  H      -2.192217     -6.041940      0.844981
  H      -3.169967     -7.519755      0.661690
  C      -3.396131     -3.391303      1.292477
  C      -2.936785     -2.864776      0.068300
  C      -2.085992     -1.768687      0.113404
  C      -1.680209     -1.236952      1.346867
  C      -2.178110     -1.813325      2.517926
  C      -1.778409     -1.304143      3.847631
  O      -2.369337     -1.488152      4.902193
  C      -0.473050     -0.504845      3.913153
  O      -0.318996      0.670080      3.888945
  Br      1.011620     -1.805881      4.195045
  N      -3.024412     -2.860591      2.485547
  C      -6.463923     -5.964165      4.132660
  C      -7.544795     -6.735559      4.614856
  C      -8.836519     -6.299879      4.361133
  C      -9.041933     -5.124291      3.629818
  C      -7.923121     -4.444802      3.146170
  C      -8.143182     -3.262704      2.278958
  O      -9.187319     -2.648776      2.178071
  C      -7.007579     -2.834985      1.328958
  O      -6.736832     -3.347756      0.293964
  Br     -6.195195     -1.102244      1.915622
  N      -6.656941     -4.855164      3.371863
  C      -2.051526     -4.749476      5.782359
  C      -0.786213     -4.815783      6.429464
  C      -0.718661     -4.701673      7.808697
  C      -1.891805     -4.540425      8.555668
  C      -3.087875     -4.507131      7.842787
  C      -4.390094     -4.421288      8.543946
  O      -4.589848     -4.084573      9.691936
  C      -5.605291     -4.859148      7.690314
  O      -6.375419     -4.187029      7.081277
  Br     -5.872734     -6.816512      7.959497
  N      -3.183468     -4.591912      6.505501
  H      -3.250775     -3.301469     -0.878972
  H      -1.725901     -1.321996     -0.813726
  H      -1.005613     -0.382589      1.390123
  H      -7.359008     -7.632179      5.204118
  H      -9.688459     -6.866253      4.739211
  H     -10.037694     -4.747507      3.401603
  H       0.131516     -4.927435      5.854318
  H       0.250977     -4.740140      8.307341
  H      -1.892940     -4.461101      9.641608
  N      -4.887534     -2.935050      4.702643
  H      -5.457830     -2.331277      4.097633
  H      -4.093066     -2.368539      5.035644
  H      -5.457086     -3.214223      5.509522
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.652384137649
  N      -4.224618     -4.438325      1.537489
  C      -4.295849     -5.619797      0.701953
  C      -3.136722     -6.519941      1.123072
  N      -3.143954     -6.654221      2.609584
  C      -4.000297     -7.793670      3.047923
  C      -4.544010     -7.495216      4.445855
  N      -5.136440     -6.173629      4.359201
  Mo     -4.089891     -4.646655      3.558416
  N      -2.258793     -4.850132      4.436034
  C      -1.250262     -5.416330      3.550927
  C      -1.758509     -6.794411      3.147538
  H      -0.262127     -5.497911      4.022295
  H      -1.127909     -4.770801      2.665980
  H      -1.799155     -7.426185      4.044900
  H      -1.109100     -7.289634      2.408549
  H      -5.269580     -8.264363      4.748136
  H      -3.739869     -7.487024      5.196462
  H      -4.846902     -7.870709      2.351475
  H      -3.431273     -8.736932      3.004965
  H      -4.230871     -5.371744     -0.368639
  H      -5.268192     -6.107627      0.865397
  H      -2.192821     -6.036286      0.834249
  H      -3.172039     -7.512182      0.644738
  C      -3.388248     -3.393098      1.289550
  C      -2.915559     -2.870620      0.068956
  C      -2.055179     -1.782424      0.120719
  C      -1.653732     -1.254585      1.356832
  C      -2.163857     -1.827834      2.524495
  C      -1.769427     -1.319421      3.856563
  O      -2.363638     -1.504533      4.908873
  C      -0.473070     -0.505183      3.922919
  O      -0.333338      0.671621      3.905093
  Br      1.030279     -1.787310      4.195336
  N      -3.019649     -2.867295      2.485386
  C      -6.468579     -5.969019      4.128906
  C      -7.548559     -6.734032      4.622393
  C      -8.840451     -6.293930      4.377743
  C      -9.047572     -5.119391      3.645468
  C      -7.930200     -4.446149      3.149889
  C      -8.151782     -3.263494      2.283787
  O      -9.195824     -2.648979      2.186049
  C      -7.020870     -2.840596      1.326432
  O      -6.762693     -3.348323      0.285974
  Br     -6.197112     -1.111080      1.911322
  N      -6.663762     -4.863284      3.362983
  C      -2.060699     -4.745586      5.785675
  C      -0.791371     -4.784755      6.427328
  C      -0.718364     -4.657361      7.805493
  C      -1.889463     -4.507685      8.557799
  C      -3.089455     -4.497318      7.850181
  C      -4.390108     -4.423249      8.554265
  O      -4.592500     -4.084727      9.701438
  C      -5.601304     -4.874395      7.702302
  O      -6.376595     -4.212897      7.088100
  Br     -5.850829     -6.833665      7.978076
  N      -3.189771     -4.595277      6.514696
  H      -3.226580     -3.304145     -0.880800
  H      -1.684037     -1.338821     -0.803631
  H      -0.972089     -0.406199      1.404884
  H      -7.361390     -7.628429      5.214518
  H      -9.691714     -6.855650      4.764235
  H     -10.043782     -4.738736      3.425621
  H       0.125044     -4.886301      5.848484
  H       0.254417     -4.675755      8.298845
  H      -1.886618     -4.419224      9.643114
  N      -4.890811     -2.951762      4.705712
  H      -5.462447     -2.340035      4.109878
  H      -4.094577     -2.389190      5.040631
  H      -5.457423     -3.234959      5.513114
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.652557298274
  N      -4.228647     -4.433051      1.529707
  C      -4.295513     -5.613891      0.690928
  C      -3.135507     -6.513227      1.111514
  N      -3.147300     -6.652645      2.597684
  C      -4.005233     -7.794349      3.029648
  C      -4.548691     -7.503867      4.429101
  N      -5.139640     -6.181024      4.350958
  Mo     -4.096328     -4.653262      3.549946
  N      -2.272997     -4.860052      4.439562
  C      -1.257980     -5.419797      3.556918
  C      -1.763291     -6.794404      3.139474
  H      -0.274194     -5.506092      4.036506
  H      -1.127155     -4.768455      2.677263
  H      -1.805248     -7.435510      4.030118
  H      -1.109974     -7.281205      2.398234
  H      -5.275435     -8.273692      4.726823
  H      -3.744807     -7.502198      5.180036
  H      -4.851430     -7.865365      2.332128
  H      -3.436756     -8.737621      2.980174
  H      -4.230743     -5.363599     -0.379136
  H      -5.266994     -6.103866      0.852749
  H      -2.191600     -6.026936      0.827124
  H      -3.167975     -7.503525      0.628858
  C      -3.382001     -3.394015      1.288449
  C      -2.896549     -2.879180      0.069176
  C      -2.027971     -1.797780      0.124060
  C      -1.632682     -1.269354      1.361820
  C      -2.155286     -1.835240      2.527852
  C      -1.766915     -1.322628      3.859810
  O      -2.352908     -1.521930      4.914020
  C      -0.469348     -0.509697      3.929435
  O      -0.329842      0.667185      3.927030
  Br      1.037745     -1.793252      4.176432
  N      -3.018283     -2.868639      2.486231
  C      -6.472059     -5.975702      4.125894
  C      -7.551090     -6.736198      4.627781
  C      -8.843084     -6.291445      4.392858
  C      -9.051893     -5.115887      3.662925
  C      -7.935476     -4.448269      3.157766
  C      -8.155013     -3.263448      2.294911
  O      -9.194494     -2.639408      2.207202
  C      -7.026861     -2.849093      1.331431
  O      -6.786427     -3.350361      0.283830
  Br     -6.183923     -1.128710      1.916870
  N      -6.669359     -4.872609      3.357425
  C      -2.071208     -4.737092      5.787985
  C      -0.798573     -4.746412      6.423601
  C      -0.721901     -4.608837      7.800902
  C      -1.891586     -4.476744      8.558017
  C      -3.095510     -4.491768      7.855714
  C      -4.393180     -4.436491      8.565787
  O      -4.592905     -4.119106      9.719862
  C      -5.603920     -4.885281      7.713944
  O      -6.380305     -4.221201      7.103292
  Br     -5.849557     -6.846386      7.975728
  N      -3.198991     -4.600825      6.521248
  H      -3.204138     -3.313233     -0.881502
  H      -1.645145     -1.360211     -0.798638
  H      -0.944450     -0.426459      1.412021
  H      -7.363269     -7.629274      5.221723
  H      -9.693574     -6.849945      4.785766
  H     -10.048267     -4.730216      3.452636
  H       0.116722     -4.832617      5.840740
  H       0.253353     -4.604375      8.289578
  H      -1.885405     -4.382739      9.642896
  N      -4.894636     -2.962525      4.704687
  H      -5.466381     -2.346185      4.114269
  H      -4.095987     -2.402469      5.038563
  H      -5.458503     -3.245122      5.513777
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.652722498970
  N      -4.229630     -4.428847      1.522481
  C      -4.297077     -5.606858      0.678226
  C      -3.139480     -6.510168      1.097422
  N      -3.154767     -6.655308      2.583386
  C      -4.015462     -7.797280      3.010194
  C      -4.555246     -7.513318      4.412023
  N      -5.142657     -6.188326      4.343426
  Mo     -4.100483     -4.660977      3.541946
  N      -2.283893     -4.877506      4.440268
  C      -1.264763     -5.433494      3.559604
  C      -1.771647     -6.802765      3.127519
  H      -0.285992     -5.529237      4.047492
  H      -1.122791     -4.775992      2.686200
  H      -1.816573     -7.453764      4.010715
  H      -1.115820     -7.282021      2.383620
  H      -5.283887     -8.282933      4.705945
  H      -3.750570     -7.518923      5.162057
  H      -4.863047     -7.859927      2.313369
  H      -3.450440     -8.742137      2.953108
  H      -4.231612     -5.352102     -0.390676
  H      -5.269670     -6.095384      0.837281
  H      -2.193704     -6.024458      0.818274
  H      -3.172225     -7.498246      0.610174
  C      -3.372119     -3.396939      1.288336
  C      -2.872595     -2.889401      0.071664
  C      -1.995826     -1.814515      0.130863
  C      -1.609916     -1.285338      1.371113
  C      -2.146754     -1.844313      2.533798
  C      -1.769024     -1.328360      3.866475
  O      -2.366468     -1.519049      4.916093
  C      -0.484548     -0.493966      3.944133
  O      -0.366350      0.685355      3.940522
  Br      1.044206     -1.749446      4.198233
  N      -3.014653     -2.873586      2.488079
  C      -6.476070     -5.979023      4.124234
  C      -7.555023     -6.733277      4.635476
  C      -8.846563     -6.282077      4.410691
  C      -9.055044     -5.106209      3.680963
  C      -7.939351     -4.445908      3.165142
  C      -8.156793     -3.263547      2.298918
  O      -9.192569     -2.632785      2.214532
  C      -7.027270     -2.857648      1.333357
  O      -6.786738     -3.367313      0.289829
  Br     -6.179317     -1.137163      1.910549
  N      -6.674143     -4.877846      3.353918
  C      -2.077778     -4.734895      5.787619
  C      -0.802044     -4.715411      6.416851
  C      -0.721402     -4.565882      7.793024
  C      -1.888812     -4.448506      8.555540
  C      -3.096222     -4.487635      7.859005
  C      -4.391197     -4.445459      8.573235
  O      -4.591769     -4.121594      9.725772
  C      -5.599987     -4.901373      7.723707
  O      -6.377473     -4.240729      7.110440
  Br     -5.840646     -6.862004      7.991298
  N      -3.203331     -4.609030      6.526078
  H      -3.175538     -3.323676     -0.880345
  H      -1.600649     -1.382992     -0.789397
  H      -0.916904     -0.446490      1.424958
  H      -7.367217     -7.625343      5.230996
  H      -9.696546     -6.836023      4.811043
  H     -10.051055     -4.715035      3.479081
  H       0.111956     -4.788220      5.830072
  H       0.256356     -4.539572      8.276118
  H      -1.878561     -4.347321      9.639701
  N      -4.892972     -2.977627      4.708566
  H      -5.466052     -2.354904      4.126163
  H      -4.090397     -2.422570      5.041968
  H      -5.451872     -3.264193      5.519654
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.652861780467
  N      -4.231655     -4.425561      1.515307
  C      -4.296181     -5.600204      0.665664
  C      -3.139403     -6.504192      1.084441
  N      -3.157822     -6.653919      2.570149
  C      -4.019496     -7.797900      2.990299
  C      -4.558171     -7.523389      4.394068
  N      -5.143541     -6.196760      4.335392
  Mo     -4.104680     -4.668214      3.534418
  N      -2.292972     -4.890082      4.440635
  C      -1.267911     -5.440697      3.563718
  C      -1.775073     -6.805309      3.116105
  H      -0.295041     -5.546291      4.061450
  H      -1.113230     -4.776283      2.697632
  H      -1.820661     -7.466282      3.991698
  H      -1.117327     -7.276296      2.368675
  H      -5.288260     -8.293992      4.681699
  H      -3.753562     -7.535845      5.144057
  H      -4.867812     -7.854291      2.293681
  H      -3.455429     -8.742835      2.925677
  H      -4.229995     -5.340614     -0.401890
  H      -5.269049     -6.089413      0.821348
  H      -2.193500     -6.015638      0.810038
  H      -3.168321     -7.490919      0.594621
  C      -3.367174     -3.397498      1.288617
  C      -2.856843     -2.894230      0.074733
  C      -1.974195     -1.824339      0.137960
  C      -1.592874     -1.297286      1.380736
  C      -2.138956     -1.853248      2.540310
  C      -1.764295     -1.342851      3.874651
  O      -2.366410     -1.534872      4.921945
  C      -0.477586     -0.513146      3.963785
  O      -0.356978      0.665923      3.974058
  Br      1.046297     -1.775208      4.213758
  N      -3.013728     -2.877212      2.490664
  C      -6.477788     -5.984155      4.123976
  C      -7.555056     -6.733288      4.645865
  C      -8.846704     -6.276773      4.432632
  C      -9.056852     -5.100497      3.703813
  C      -7.943191     -4.445758      3.176507
  C      -8.163400     -3.264641      2.309268
  O      -9.198416     -2.631840      2.230110
  C      -7.039765     -2.864041      1.334427
  O      -6.807530     -3.379164      0.291554
  Br     -6.184174     -1.144719      1.900889
  N      -6.678156     -4.883733      3.353357
  C      -2.085014     -4.728868      5.785951
  C      -0.807863     -4.678402      6.410571
  C      -0.726309     -4.515505      7.785445
  C      -1.893151     -4.412710      8.550505
  C      -3.101513     -4.477341      7.857754
  C      -4.396679     -4.444078      8.572178
  O      -4.599406     -4.121398      9.724712
  C      -5.600853     -4.911825      7.723072
  O      -6.379563     -4.257374      7.104697
  Br     -5.831461     -6.872174      7.998156
  N      -3.209749     -4.614425      6.526559
  H      -3.156696     -3.327814     -0.878509
  H      -1.570685     -1.395600     -0.779946
  H      -0.895303     -0.462401      1.438101
  H      -7.366250     -7.625066      5.241540
  H      -9.695253     -6.826673      4.841494
  H     -10.053034     -4.705191      3.511064
  H       0.105783     -4.737362      5.821717
  H       0.252187     -4.465748      8.265093
  H      -1.881365     -4.300989      9.633652
  N      -4.893522     -2.989888      4.709846
  H      -5.471001     -2.365786      4.133292
  H      -4.088672     -2.435223      5.038512
  H      -5.446229     -3.279461      5.524171
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653001134797
  N      -4.228424     -4.423403      1.513764
  C      -4.297549     -5.593873      0.658730
  C      -3.145319     -6.505035      1.074163
  N      -3.162792     -6.658997      2.559667
  C      -4.026832     -7.801524      2.978022
  C      -4.563378     -7.530702      4.383439
  N      -5.146378     -6.202535      4.330471
  Mo     -4.107426     -4.672831      3.532323
  N      -2.298620     -4.907219      4.438000
  C      -1.269426     -5.457173      3.566300
  C      -1.780330     -6.816299      3.105030
  H      -0.303757     -5.575923      4.075427
  H      -1.098760     -4.787748      2.707019
  H      -1.826318     -7.486196      3.973641
  H      -1.122578     -7.280869      2.353725
  H      -5.295068     -8.300796      4.668457
  H      -3.758103     -7.547365      5.132651
  H      -4.876582     -7.853815      2.282636
  H      -3.465369     -8.747780      2.909701
  H      -4.231788     -5.329340     -0.407522
  H      -5.272843     -6.078924      0.812843
  H      -2.197456     -6.019381      0.800800
  H      -3.177631     -7.490502      0.582422
  C      -3.358089     -3.398623      1.293294
  C      -2.837102     -2.900127      0.082201
  C      -1.951388     -1.832930      0.148050
  C      -1.576004     -1.304840      1.392564
  C      -2.128783     -1.857943      2.550063
  C      -1.757545     -1.350773      3.885200
  O      -2.355741     -1.557102      4.932967
  C      -0.482564     -0.504918      3.982265
  O      -0.382118      0.675924      4.010773
  Br      1.060902     -1.745140      4.212693
  N      -3.008456     -2.878747      2.497820
  C      -6.480329     -5.988444      4.122684
  C      -7.556678     -6.736386      4.648181
  C      -8.848309     -6.275128      4.444104
  C      -9.058866     -5.095934      3.719628
  C      -7.946256     -4.444494      3.186160
  C      -8.166042     -3.261602      2.320900
  O      -9.198333     -2.624014      2.247426
  C      -7.045760     -2.871160      1.337070
  O      -6.820772     -3.397627      0.297945
  Br     -6.177906     -1.154848      1.887666
  N      -6.681777     -4.887265      3.355047
  C      -2.089837     -4.726332      5.780513
  C      -0.811164     -4.647617      6.398173
  C      -0.728236     -4.471416      7.771442
  C      -1.894574     -4.381931      8.538936
  C      -3.104242     -4.470851      7.851198
  C      -4.397854     -4.450129      8.570003
  O      -4.597101     -4.131934      9.724353
  C      -5.603826     -4.920394      7.724816
  O      -6.382667     -4.262786      7.109532
  Br     -5.839169     -6.878428      7.999861
  N      -3.214405     -4.623328      6.521804
  H      -3.132852     -3.334869     -0.871737
  H      -1.541091     -1.407155     -0.768094
  H      -0.876853     -0.471321      1.452017
  H      -7.367825     -7.631154      5.239349
  H      -9.695977     -6.823385      4.856943
  H     -10.054916     -4.696698      3.534385
  H       0.101197     -4.693360      5.806099
  H       0.250704     -4.399467      8.247328
  H      -1.881278     -4.260858      9.621080
  N      -4.892724     -2.995830      4.710018
  H      -5.472446     -2.370701      4.136743
  H      -4.085196     -2.442069      5.034025
  H      -5.441495     -3.286442      5.526925
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653120913476
  N      -4.226589     -4.423173      1.509689
  C      -4.299014     -5.588160      0.648735
  C      -3.150333     -6.504236      1.062501
  N      -3.168150     -6.661822      2.548022
  C      -4.032656     -7.805083      2.962027
  C      -4.565843     -7.541224      4.370231
  N      -5.147565     -6.212194      4.323370
  Mo     -4.110578     -4.680517      3.527427
  N      -2.302743     -4.923096      4.434889
  C      -1.270696     -5.471479      3.566604
  C      -1.785716     -6.824960      3.092366
  H      -0.311377     -5.603990      4.084562
  H      -1.086122     -4.796614      2.714253
  H      -1.832812     -7.502261      3.955067
  H      -1.129004     -7.284102      2.336949
  H      -5.298334     -8.311959      4.651362
  H      -3.759264     -7.561564      5.117914
  H      -4.884404     -7.853412      2.268721
  H      -3.472788     -8.751913      2.888183
  H      -4.230426     -5.318184     -0.415992
  H      -5.276682     -6.069918      0.798440
  H      -2.201091     -6.020280      0.790989
  H      -3.184063     -7.489112      0.569751
  C      -3.353511     -3.399613      1.296853
  C      -2.825056     -2.898517      0.090304
  C      -1.938106     -1.833032      0.163022
  C      -1.566725     -1.310763      1.411063
  C      -2.125252     -1.866790      2.563992
  C      -1.756522     -1.367447      3.902071
  O      -2.358547     -1.577980      4.947644
  C      -0.478082     -0.529955      4.011613
  O      -0.373113      0.650224      4.050238
  Br      1.057649     -1.779981      4.236826
  N      -3.008361     -2.885429      2.504629
  C      -6.482781     -5.994103      4.123013
  C      -7.558384     -6.737740      4.656319
  C      -8.849665     -6.271586      4.459680
  C      -9.060035     -5.092718      3.734143
  C      -7.948611     -4.445953      3.192773
  C      -8.168677     -3.264408      2.325607
  O      -9.199531     -2.624660      2.253088
  C      -7.046820     -2.876999      1.341421
  O      -6.824133     -3.405784      0.302791
  Br     -6.174720     -1.164411      1.891514
  N      -6.684788     -4.892343      3.356052
  C      -2.092408     -4.723172      5.774682
  C      -0.813340     -4.613966      6.387332
  C      -0.729153     -4.418476      7.758069
  C      -1.894766     -4.336676      8.528226
  C      -3.104275     -4.451376      7.845487
  C      -4.398790     -4.436151      8.563386
  O      -4.602272     -4.110163      9.714401
  C      -5.599187     -4.923797      7.718173
  O      -6.388267     -4.273926      7.107794
  Br     -5.807209     -6.885156      7.987991
  N      -3.215735     -4.625819      6.518977
  H      -3.116297     -3.330761     -0.866319
  H      -1.523325     -1.404914     -0.749842
  H      -0.866683     -0.478311      1.476690
  H      -7.369058     -7.633008      5.246569
  H      -9.696532     -6.815344      4.879928
  H     -10.055861     -4.690558      3.553926
  H       0.098116     -4.649470      5.793088
  H       0.250090     -4.324156      8.229650
  H      -1.879758     -4.199649      9.608492
  N      -4.896907     -3.006936      4.709470
  H      -5.479566     -2.384363      4.136576
  H      -4.089710     -2.451489      5.032456
  H      -5.443559     -3.301928      5.526202
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653231057204
  N      -4.222261     -4.423772      1.509654
  C      -4.299847     -5.584527      0.644349
  C      -3.154955     -6.506695      1.054468
  N      -3.172943     -6.668890      2.539414
  C      -4.040655     -7.810944      2.949534
  C      -4.571840     -7.551587      4.359905
  N      -5.150937     -6.221234      4.317781
  Mo     -4.112436     -4.687890      3.526726
  N      -2.305121     -4.942048      4.431061
  C      -1.270620     -5.491612      3.567825
  C      -1.791275     -6.838887      3.082287
  H      -0.318532     -5.638248      4.095955
  H      -1.070697     -4.812642      2.721915
  H      -1.839609     -7.522330      3.940034
  H      -1.136620     -7.294235      2.322889
  H      -5.306299     -8.321447      4.638193
  H      -3.764400     -7.576176      5.106448
  H      -4.893549     -7.855245      2.257458
  H      -3.483522     -8.759198      2.872055
  H      -4.228959     -5.310865     -0.419331
  H      -5.279834     -6.062412      0.791223
  H      -2.204111     -6.025791      0.783457
  H      -3.192877     -7.490414      0.559647
  C      -3.345891     -3.401724      1.303106
  C      -2.810944     -2.898473      0.100139
  C      -1.922624     -1.834918      0.178661
  C      -1.555817     -1.315313      1.429134
  C      -2.119825     -1.872691      2.578940
  C      -1.759317     -1.372643      3.918823
  O      -2.365785     -1.586688      4.961625
  C      -0.486447     -0.529420      4.035742
  O      -0.388802      0.651162      4.080874
  Br      1.056910     -1.770536      4.260560
  N      -3.003979     -2.890295      2.514067
  C      -6.485860     -5.999065      4.122578
  C      -7.562118     -6.740143      4.658186
  C      -8.852244     -6.268351      4.467092
  C      -9.060656     -5.087560      3.744269
  C      -7.949016     -4.444131      3.199559
  C      -8.167516     -3.260513      2.334631
  O      -9.195320     -2.615601      2.268020
  C      -7.048559     -2.880923      1.343756
  O      -6.834137     -3.415568      0.306196
  Br     -6.164864     -1.171941      1.881711
  N      -6.686242     -4.895109      3.358412
  C      -2.094406     -4.725302      5.767120
  C      -0.814670     -4.589909      6.371925
  C      -0.727734     -4.373423      7.739061
  C      -1.892204     -4.296517      8.511715
  C      -3.102349     -4.438900      7.835874
  C      -4.395346     -4.430605      8.557182
  O      -4.598473     -4.101008      9.706908
  C      -5.592648     -4.936963      7.717364
  O      -6.378524     -4.296098      7.092819
  Br     -5.800040     -6.893018      8.014213
  N      -3.217144     -4.635031      6.512171
  H      -3.098716     -3.328686     -0.858547
  H      -1.503745     -1.405107     -0.731648
  H      -0.856340     -0.482779      1.499714
  H      -7.374056     -7.637818      5.245130
  H      -9.699659     -6.809095      4.890114
  H     -10.055658     -4.681829      3.567668
  H       0.094113     -4.617971      5.773142
  H       0.251547     -4.257319      8.205646
  H      -1.875184     -4.142472      9.589663
  N      -4.897534     -3.010919      4.707858
  H      -5.477418     -2.388105      4.132828
  H      -4.089806     -2.457100      5.032876
  H      -5.447528     -3.305299      5.522301
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653336741165
  N      -4.218622     -4.423262      1.509371
  C      -4.300313     -5.580137      0.639807
  C      -3.159154     -6.508601      1.047097
  N      -3.178609     -6.676247      2.531422
  C      -4.050173     -7.817180      2.936750
  C      -4.578990     -7.562136      4.349207
  N      -5.155238     -6.230572      4.311836
  Mo     -4.114765     -4.696378      3.524717
  N      -2.309407     -4.961287      4.430041
  C      -1.272994     -5.510755      3.569612
  C      -1.797938     -6.852618      3.074284
  H      -0.326356     -5.667739      4.104909
  H      -1.062177     -4.827842      2.729189
  H      -1.848684     -7.540805      3.928104
  H      -1.144381     -7.305024      2.312241
  H      -5.315019     -8.331087      4.625861
  H      -3.770390     -7.591188      5.094221
  H      -4.903850     -7.855949      2.245462
  H      -3.496390     -8.767127      2.854964
  H      -4.225389     -5.303299     -0.422894
  H      -5.282478     -6.054491      0.782665
  H      -2.206145     -6.031531      0.777419
  H      -3.202417     -7.490326      0.548603
  C      -3.338744     -3.403158      1.309214
  C      -2.799674     -2.896013      0.109726
  C      -1.909213     -1.835049      0.195026
  C      -1.544273     -1.321423      1.448034
  C      -2.111386     -1.883100      2.594770
  C      -1.752553     -1.384389      3.936147
  O      -2.355422     -1.605564      4.979445
  C      -0.488046     -0.528580      4.050332
  O      -0.402428      0.652714      4.100532
  Br      1.072418     -1.751959      4.258785
  N      -2.997957     -2.897973      2.523271
  C      -6.490373     -6.003970      4.121917
  C      -7.567334     -6.740726      4.661575
  C      -8.856305     -6.264905      4.473273
  C      -9.063151     -5.084638      3.749614
  C      -7.951161     -4.444493      3.201760
  C      -8.168215     -3.259962      2.337510
  O      -9.193908     -2.611616      2.273995
  C      -7.048607     -2.882109      1.346815
  O      -6.834727     -3.417616      0.309603
  Br     -6.161334     -1.174139      1.882759
  N      -6.689194     -4.899285      3.357561
  C      -2.096635     -4.728157      5.762825
  C      -0.817254     -4.565754      6.361586
  C      -0.727734     -4.325422      7.724482
  C      -1.890434     -4.251819      8.499937
  C      -3.100540     -4.422971      7.830863
  C      -4.391637     -4.426679      8.555239
  O      -4.598585     -4.090157      9.702220
  C      -5.583927     -4.948208      7.716215
  O      -6.381498     -4.314750      7.098438
  Br     -5.765315     -6.907358      8.004008
  N      -3.217919     -4.643154      6.510966
  H      -3.085921     -3.321713     -0.851458
  H      -1.487086     -1.402471     -0.712535
  H      -0.843158     -0.490882      1.524323
  H      -7.379754     -7.637999      5.249414
  H      -9.704399     -6.802310      4.899259
  H     -10.057523     -4.676449      3.574837
  H       0.088968     -4.589936      5.758751
  H       0.251380     -4.187911      8.185422
  H      -1.871907     -4.079851      9.575173
  N      -4.901883     -3.020411      4.709787
  H      -5.479613     -2.395538      4.134917
  H      -4.095327     -2.468137      5.039836
  H      -5.455303     -3.317229      5.521065
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653418170758
  N      -4.214963     -4.423099      1.509855
  C      -4.299862     -5.576372      0.635622
  C      -3.162714     -6.511510      1.040335
  N      -3.184499     -6.685952      2.523797
  C      -4.059953     -7.825736      2.924105
  C      -4.587147     -7.574338      4.337917
  N      -5.159651     -6.241426      4.305395
  Mo     -4.116301     -4.706297      3.523593
  N      -2.312464     -4.981721      4.428414
  C      -1.275592     -5.532357      3.569300
  C      -1.805082     -6.869441      3.067120
  H      -0.332807     -5.696808      4.109371
  H      -1.056736     -4.846765      2.732885
  H      -1.859549     -7.560777      3.918156
  H      -1.152407     -7.320781      2.303719
  H      -5.325168     -8.342023      4.612898
  H      -3.777801     -7.608670      5.081871
  H      -4.913636     -7.858451      2.232558
  H      -3.509328     -8.777160      2.838313
  H      -4.220029     -5.296181     -0.425965
  H      -5.284002     -6.047638      0.773688
  H      -2.207197     -6.038109      0.773467
  H      -3.211358     -7.490296      0.536453
  C      -3.332101     -3.404591      1.315602
  C      -2.791144     -2.891748      0.119321
  C      -1.899159     -1.832490      0.212179
  C      -1.537157     -1.324859      1.468142
  C      -2.107531     -1.891787      2.611282
  C      -1.755533     -1.392480      3.954762
  O      -2.360697     -1.616584      4.995560
  C      -0.496279     -0.527878      4.069568
  O      -0.417569      0.653797      4.120894
  Br      1.075048     -1.739195      4.275320
  N      -2.992679     -2.906195      2.532617
  C      -6.494499     -6.010011      4.119919
  C      -7.572908     -6.742295      4.662410
  C      -8.860615     -6.263199      4.474491
  C      -9.065023     -5.083355      3.749849
  C      -7.951557     -4.445740      3.201979
  C      -8.164958     -3.258796      2.340350
  O      -9.189833     -2.609087      2.276186
  C      -7.043212     -2.882003      1.352258
  O      -6.828498     -3.415516      0.314299
  Br     -6.154988     -1.174056      1.889861
  N      -6.690780     -4.904232      3.355824
  C      -2.097098     -4.733919      5.758298
  C      -0.817455     -4.549030      6.349647
  C      -0.723953     -4.282500      7.707195
  C      -1.884194     -4.206008      8.485926
  C      -3.095001     -4.404845      7.825328
  C      -4.383474     -4.412272      8.553328
  O      -4.592796     -4.067174      9.697377
  C      -5.571345     -4.950622      7.717696
  O      -6.376645     -4.327278      7.099281
  Br     -5.733530     -6.910622      8.010433
  N      -3.216501     -4.652659      6.510524
  H      -3.076704     -3.311499     -0.844656
  H      -1.474534     -1.396050     -0.692425
  H      -0.835570     -0.495396      1.550492
  H      -7.386014     -7.638192      5.252677
  H      -9.709989     -6.797778      4.901568
  H     -10.058371     -4.672386      3.575718
  H       0.085479     -4.575473      5.741748
  H       0.255497     -4.125541      8.161113
  H      -1.863416     -4.012238      9.557397
  N      -4.905321     -3.030634      4.712236
  H      -5.477386     -2.401865      4.135894
  H      -4.100569     -2.481766      5.051351
  H      -5.465663     -3.328850      5.518438
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653463012697
  N      -4.212493     -4.421987      1.510621
  C      -4.297516     -5.571627      0.631340
  C      -3.163950     -6.511373      1.035192
  N      -3.189587     -6.692005      2.517630
  C      -4.068352     -7.831699      2.911787
  C      -4.595724     -7.585611      4.326248
  N      -5.164172     -6.251126      4.299937
  Mo     -4.117754     -4.715660      3.523475
  N      -2.316442     -4.999062      4.429319
  C      -1.278133     -5.549492      3.571794
  C      -1.811349     -6.882169      3.062485
  H      -0.338707     -5.719692      4.116112
  H      -1.052285     -4.860838      2.739614
  H      -1.869806     -7.577099      3.910245
  H      -1.158585     -7.332227      2.298432
  H      -5.336079     -8.352409      4.597572
  H      -3.786694     -7.626390      5.070303
  H      -4.921312     -7.858054      2.218951
  H      -3.519944     -8.783900      2.821314
  H      -4.213071     -5.287625     -0.428860
  H      -5.283051     -6.041320      0.764395
  H      -2.206338     -6.039519      0.773022
  H      -3.214825     -7.487308      0.526113
  C      -3.327319     -3.404203      1.321724
  C      -2.786485     -2.886338      0.127700
  C      -1.893143     -1.828294      0.225831
  C      -1.531118     -1.326807      1.484117
  C      -2.102204     -1.898881      2.624726
  C      -1.751357     -1.403508      3.970025
  O      -2.356525     -1.631149      5.009598
  C      -0.493286     -0.535744      4.085749
  O      -0.415974      0.645600      4.144244
  Br      1.082556     -1.744267      4.280845
  N      -2.987087     -2.912471      2.541186
  C      -6.498545     -6.014799      4.118197
  C      -7.578065     -6.742013      4.664978
  C      -8.864725     -6.259869      4.478037
  C      -9.067000     -5.081086      3.751119
  C      -7.952407     -4.446868      3.201351
  C      -8.163946     -3.259699      2.339608
  O      -9.186590     -2.605886      2.279001
  C      -7.043200     -2.884473      1.350428
  O      -6.829795     -3.417338      0.311949
  Br     -6.148997     -1.179093      1.889427
  N      -6.692600     -4.908583      3.353910
  C      -2.099540     -4.737554      5.755995
  C      -0.820071     -4.528973      6.339576
  C      -0.723497     -4.236447      7.691239
  C      -1.881393     -4.159280      8.472538
  C      -3.091656     -4.389188      7.821033
  C      -4.377269     -4.405870      8.553562
  O      -4.589308     -4.052385      9.694561
  C      -5.560072     -4.962271      7.721940
  O      -6.374505     -4.350135      7.104064
  Br     -5.701032     -6.923314      8.019864
  N      -3.217403     -4.664781      6.511853
  H      -3.073579     -3.300201     -0.838270
  H      -1.467887     -1.388234     -0.676749
  H      -0.828336     -0.498808      1.570462
  H      -7.391721     -7.635549      5.259125
  H      -9.715039     -6.791220      4.907292
  H     -10.059362     -4.667621      3.577473
  H       0.079597     -4.556220      5.726845
  H       0.255714     -4.058676      8.137866
  H      -1.859576     -3.944091      9.539875
  N      -4.908599     -3.040905      4.715004
  H      -5.474365     -2.407693      4.137201
  H      -4.105632     -2.495373      5.062989
  H      -5.475963     -3.340050      5.515996
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653485777253
  N      -4.210123     -4.423287      1.512018
  C      -4.295323     -5.571629      0.630634
  C      -3.163824     -6.513757      1.034608
  N      -3.191228     -6.696739      2.516584
  C      -4.071876     -7.835804      2.909000
  C      -4.599797     -7.590287      4.323093
  N      -5.165784     -6.254843      4.298524
  Mo     -4.116313     -4.720391      3.524730
  N      -2.316534     -5.006989      4.430736
  C      -1.278997     -5.557980      3.572084
  C      -1.813658     -6.889834      3.062694
  H      -0.338691     -5.727208      4.115161
  H      -1.054118     -4.869305      2.739662
  H      -1.874767     -7.584876      3.910126
  H      -1.160520     -7.341057      2.299618
  H      -5.341482     -8.356192      4.593457
  H      -3.791266     -7.633804      5.067647
  H      -4.923960     -7.859583      2.214878
  H      -3.524612     -8.788502      2.817663
  H      -4.209331     -5.285891     -0.428920
  H      -5.281549     -6.040453      0.761832
  H      -2.204955     -6.043125      0.774730
  H      -3.215995     -7.488394      0.523179
  C      -3.324749     -3.405338      1.323853
  C      -2.786549     -2.884834      0.129900
  C      -1.894904     -1.825070      0.228853
  C      -1.533255     -1.324493      1.487679
  C      -2.101909     -1.899599      2.627871
  C      -1.753351     -1.404500      3.973840
  O      -2.356533     -1.637695      5.013091
  C      -0.500017     -0.528794      4.090191
  O      -0.430193      0.652746      4.153147
  Br      1.083975     -1.727940      4.276025
  N      -2.983534     -2.915808      2.543642
  C      -6.499744     -6.016509      4.116107
  C      -7.580320     -6.742117      4.663142
  C      -8.866641     -6.259663      4.474651
  C      -9.067522     -5.080904      3.747049
  C      -7.951749     -4.447139      3.199150
  C      -8.160935     -3.258163      2.339493
  O      -9.183957     -2.605032      2.276454
  C      -7.038053     -2.881274      1.353585
  O      -6.821911     -3.410680      0.314032
  Br     -6.146010     -1.176221      1.899995
  N      -6.692534     -4.909975      3.352169
  C      -2.098410     -4.742523      5.756870
  C      -0.818430     -4.529911      6.337596
  C      -0.720461     -4.228560      7.687443
  C      -1.877766     -4.146900      8.469585
  C      -3.088248     -4.384904      7.821293
  C      -4.373456     -4.399698      8.554334
  O      -4.585698     -4.044588      9.694837
  C      -5.556247     -4.956454      7.722904
  O      -6.370874     -4.344739      7.105065
  Br     -5.698109     -6.918282      8.020488
  N      -3.215021     -4.671664      6.514879
  H      -3.074823     -3.296600     -0.836587
  H      -1.471740     -1.382757     -0.673575
  H      -0.832600     -0.494649      1.573955
  H      -7.394520     -7.634501      5.259279
  H      -9.717606     -6.790311      4.903446
  H     -10.059327     -4.666374      3.572872
  H       0.080094     -4.560885      5.723350
  H       0.259215     -4.046540      8.131422
  H      -1.855715     -3.922927      9.535102
  N      -4.907242     -3.046754      4.716909
  H      -5.469719     -2.411216      4.138291
  H      -4.104972     -2.502737      5.068716
  H      -5.477701     -3.345398      5.515993
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653511306042
  N      -4.208703     -4.424460      1.513247
  C      -4.292470     -5.572238      0.630680
  C      -3.162364     -6.515093      1.036122
  N      -3.191705     -6.698731      2.517907
  C      -4.073980     -7.837391      2.908962
  C      -4.603853     -7.591971      4.322059
  N      -5.167487     -6.255362      4.298307
  Mo     -4.114188     -4.723230      3.526492
  N      -2.316409     -5.010652      4.433736
  C      -1.279453     -5.561738      3.573870
  C      -1.814719     -6.893808      3.065837
  H      -0.337328     -5.728325      4.114528
  H      -1.057353     -4.873560      2.740313
  H      -1.878325     -7.588228      3.913548
  H      -1.160995     -7.346866      2.304325
  H      -5.347182     -8.356913      4.590694
  H      -3.796736     -7.637784      5.068096
  H      -4.924750     -7.859789      2.213087
  H      -3.527146     -8.790291      2.817788
  H      -4.205822     -5.285231     -0.428356
  H      -5.279034     -6.040994      0.760619
  H      -2.202759     -6.044570      0.778400
  H      -3.213738     -7.489391      0.524052
  C      -3.324433     -3.405447      1.324211
  C      -2.790860     -2.882772      0.129328
  C      -1.901809     -1.820461      0.226516
  C      -1.538222     -1.319782      1.484952
  C      -2.101790     -1.897357      2.625967
  C      -1.751915     -1.404723      3.972253
  O      -2.354421     -1.640117      5.011463
  C      -0.497707     -0.530223      4.091311
  O      -0.427476      0.650971      4.159293
  Br      1.083580     -1.732808      4.274291
  N      -2.980146     -2.917118      2.543559
  C      -6.501004     -6.015380      4.114003
  C      -7.582185     -6.739583      4.662043
  C      -8.868441     -6.257391      4.472177
  C      -9.068356     -5.079451      3.742590
  C      -7.951795     -4.446449      3.195390
  C      -8.159771     -3.257534      2.335430
  O      -9.183597     -2.605965      2.268727
  C      -7.034351     -2.877860      1.353358
  O      -6.814467     -3.403094      0.312614
  Br     -6.145772     -1.173576      1.910025
  N      -6.692923     -4.909459      3.349703
  C      -2.097307     -4.744657      5.759558
  C      -0.817076     -4.527632      6.338014
  C      -0.719025     -4.220170      7.686851
  C      -1.876130     -4.137755      8.469742
  C      -3.086035     -4.384422      7.824086
  C      -4.371457     -4.403746      8.557135
  O      -4.585460     -4.048725      9.697246
  C      -5.552516     -4.962447      7.724291
  O      -6.367832     -4.352151      7.106274
  Br     -5.693307     -6.925303      8.022138
  N      -3.212375     -4.678707      6.519580
  H      -3.081147     -3.293784     -0.836853
  H      -1.482684     -1.376363     -0.676856
  H      -0.840069     -0.487495      1.568835
  H      -7.396805     -7.630792      5.260109
  H      -9.719664     -6.787188      4.901433
  H     -10.059848     -4.664703      3.567216
  H       0.080897     -4.558779      5.723021
  H       0.260721     -4.033920      8.128914
  H      -1.854547     -3.907929      9.534033
  N      -4.904454     -3.050809      4.717996
  H      -5.464509     -2.413893      4.138332
  H      -4.102476     -2.507324      5.071320
  H      -5.477008     -3.347913      5.516191
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653530564425
  N      -4.205585     -4.427490      1.515617
  C      -4.288641     -5.574723      0.632317
  C      -3.159315     -6.517665      1.039246
  N      -3.190545     -6.701141      2.521029
  C      -4.075266     -7.838558      2.910523
  C      -4.607619     -7.592405      4.322400
  N      -5.168990     -6.254554      4.298196
  Mo     -4.110566     -4.725215      3.528998
  N      -2.314277     -5.013618      4.436692
  C      -1.278081     -5.565728      3.576432
  C      -1.814479     -6.898189      3.070595
  H      -0.334647     -5.730403      4.115441
  H      -1.057877     -4.878815      2.741316
  H      -1.880342     -7.591251      3.919257
  H      -1.160893     -7.353915      2.310502
  H      -5.352726     -8.356168      4.589348
  H      -3.802207     -7.639720      5.070196
  H      -4.924477     -7.860054      2.212742
  H      -3.529353     -8.792118      2.820696
  H      -4.201815     -5.286697     -0.426350
  H      -5.275487     -6.043397      0.761270
  H      -2.199470     -6.046883      0.782731
  H      -3.209244     -7.492349      0.527772
  C      -3.324525     -3.406089      1.324852
  C      -2.797610     -2.879966      0.128418
  C      -1.913405     -1.813591      0.222923
  C      -1.547291     -1.312336      1.480566
  C      -2.103031     -1.893716      2.622930
  C      -1.749694     -1.403783      3.969057
  O      -2.347603     -1.644812      5.009946
  C      -0.497969     -0.526508      4.088107
  O      -0.431872      0.654732      4.159689
  Br      1.085824     -1.726225      4.261701
  N      -2.976894     -2.918305      2.543368
  C      -6.502209     -6.013052      4.111585
  C      -7.584055     -6.737251      4.658749
  C      -8.870267     -6.255472      4.467400
  C      -9.069679     -5.077832      3.736917
  C      -7.952490     -4.444835      3.191019
  C      -8.159566     -3.256228      2.330468
  O      -9.183513     -2.605219      2.260964
  C      -7.031126     -2.873069      1.352840
  O      -6.807778     -3.393356      0.310513
  Br     -6.143691     -1.171735      1.922075
  N      -6.693672     -4.907072      3.347686
  C      -2.094621     -4.748437      5.762610
  C      -0.814294     -4.530874      6.340385
  C      -0.717335     -4.221642      7.689127
  C      -1.874824     -4.137531      8.471713
  C      -3.084481     -4.386496      7.826688
  C      -4.371034     -4.404657      8.558045
  O      -4.586167     -4.049488      9.697769
  C      -5.551373     -4.963630      7.724340
  O      -6.365405     -4.353829      7.104371
  Br     -5.693908     -6.926574      8.024744
  N      -3.208946     -4.684865      6.523095
  H      -3.089463     -3.291276     -0.837185
  H      -1.500115     -1.366591     -0.681682
  H      -0.853105     -0.476365      1.561589
  H      -7.399648     -7.628422      5.257164
  H      -9.721740     -6.785144      4.896282
  H     -10.061145     -4.663755      3.559877
  H       0.084110     -4.561831      5.726027
  H       0.262329     -4.034849      8.131158
  H      -1.853850     -3.904439      9.535332
  N      -4.898972     -3.054166      4.720231
  H      -5.459705     -2.417338      4.140940
  H      -4.096134     -2.510046      5.071117
  H      -5.470631     -3.349786      5.519649
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653549910523
  N      -4.201794     -4.431155      1.517444
  C      -4.285103     -5.578145      0.633980
  C      -3.156629     -6.521546      1.042074
  N      -3.189846     -6.704623      2.524027
  C      -4.077522     -7.840293      2.911819
  C      -4.612918     -7.592748      4.322382
  N      -5.171926     -6.253593      4.296458
  Mo     -4.106776     -4.727818      3.530757
  N      -2.312287     -5.018305      4.439414
  C      -1.276479     -5.572203      3.579932
  C      -1.814940     -6.904313      3.075246
  H      -0.333269     -5.737582      4.119160
  H      -1.055548     -4.886525      2.743940
  H      -1.883541     -7.595992      3.924846
  H      -1.161929     -7.362810      2.316307
  H      -5.360273     -8.354929      4.587478
  H      -3.809614     -7.641022      5.072315
  H      -4.925151     -7.861287      2.212200
  H      -3.532892     -8.794827      2.824104
  H      -4.197598     -5.289822     -0.424539
  H      -5.272447     -6.046143      0.761945
  H      -2.196430     -6.051161      0.786151
  H      -3.205818     -7.496855      0.531683
  C      -3.324068     -3.407437      1.325064
  C      -2.803604     -2.877263      0.127396
  C      -1.924111     -1.807148      0.219723
  C      -1.555481     -1.305576      1.476633
  C      -2.103757     -1.891066      2.620146
  C      -1.747466     -1.402840      3.966009
  O      -2.342647     -1.646909      5.008137
  C      -0.496890     -0.525261      4.085243
  O      -0.432341      0.656082      4.157414
  Br      1.086636     -1.724776      4.258066
  N      -2.972820     -2.920370      2.542985
  C      -6.504815     -6.010176      4.107899
  C      -7.587176     -6.734354      4.654383
  C      -8.873227     -6.252584      4.461988
  C      -9.071962     -5.075088      3.731164
  C      -7.954179     -4.441963      3.186697
  C      -8.159798     -3.253140      2.326206
  O      -9.185581     -2.606001      2.249488
  C      -7.025704     -2.864914      1.356697
  O      -6.795411     -3.379437      0.313139
  Br     -6.144631     -1.164468      1.939838
  N      -6.695457     -4.903997      3.344498
  C      -2.091785     -4.751261      5.764868
  C      -0.812025     -4.525998      6.341068
  C      -0.716249     -4.212928      7.688989
  C      -1.873436     -4.132039      8.472176
  C      -3.082401     -4.388735      7.829102
  C      -4.368966     -4.412062      8.560328
  O      -4.585526     -4.057745      9.699901
  C      -5.547676     -4.972981      7.725115
  O      -6.361852     -4.363601      7.104893
  Br     -5.689346     -6.935863      8.026073
  N      -3.205319     -4.692145      6.526389
  H      -3.096702     -3.288913     -0.837736
  H      -1.516445     -1.357026     -0.685872
  H      -0.865247     -0.466111      1.555723
  H      -7.403732     -7.626035      5.252328
  H      -9.724946     -6.781977      4.890720
  H     -10.063382     -4.661317      3.552979
  H       0.086562     -4.552234      5.726729
  H       0.262808     -4.020447      8.129955
  H      -1.852548     -3.895377      9.535045
  N      -4.893119     -3.057193      4.721499
  H      -5.455696     -2.421654      4.142462
  H      -4.089298     -2.511783      5.068573
  H      -5.462928     -3.350997      5.522879
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653574660311
  N      -4.195030     -4.436543      1.521249
  C      -4.279734     -5.583194      0.637764
  C      -3.152462     -6.527781      1.046870
  N      -3.188467     -6.710915      2.528985
  C      -4.081039     -7.843217      2.914467
  C      -4.620909     -7.592456      4.322960
  N      -5.176484     -6.251596      4.293134
  Mo     -4.100229     -4.731047      3.533766
  N      -2.307635     -5.025748      4.442615
  C      -1.272705     -5.583859      3.585059
  C      -1.815427     -6.915039      3.082268
  H      -0.330989     -5.752027      4.126186
  H      -1.048614     -4.900429      2.747987
  H      -1.888221     -7.603981      3.933803
  H      -1.163851     -7.378261      2.324946
  H      -5.371434     -8.352128      4.586129
  H      -3.820564     -7.641308      5.075901
  H      -4.926379     -7.863359      2.212220
  H      -3.539056     -8.799658      2.830555
  H      -4.190421     -5.294876     -0.420659
  H      -5.267872     -6.049889      0.764042
  H      -2.191660     -6.058379      0.791631
  H      -3.201576     -7.503628      0.537411
  C      -3.323447     -3.408554      1.326547
  C      -2.813968     -2.870678      0.127251
  C      -1.941870     -1.794785      0.217284
  C      -1.569002     -1.293969      1.473239
  C      -2.105558     -1.887111      2.618267
  C      -1.743812     -1.400335      3.963333
  O      -2.332445     -1.649780      5.008245
  C      -0.497543     -0.517677      4.078112
  O      -0.438444      0.664264      4.146986
  Br      1.091178     -1.709880      4.249732
  N      -2.966913     -2.923135      2.543819
  C      -6.508927     -6.005366      4.102722
  C      -7.592010     -6.730037      4.647408
  C      -8.877835     -6.248425      4.453364
  C      -9.075971     -5.071448      3.721876
  C      -7.957451     -4.438046      3.179268
  C      -8.161473     -3.250420      2.316893
  O      -9.188218     -2.605914      2.232807
  C      -7.020294     -2.857017      1.357395
  O      -6.782567     -3.364259      0.312102
  Br     -6.141512     -1.160542      1.958189
  N      -6.698521     -4.898687      3.339954
  C      -2.086171     -4.756673      5.767714
  C      -0.807266     -4.523202      6.342178
  C      -0.713104     -4.206410      7.689325
  C      -1.870167     -4.129329      8.473089
  C      -3.078704     -4.393456      7.831762
  C      -4.365220     -4.419698      8.562449
  O      -4.582810     -4.066382      9.702083
  C      -5.542928     -4.980945      7.725518
  O      -6.355355     -4.370411      7.103907
  Br     -5.686722     -6.943015      8.026321
  N      -3.199112     -4.701574      6.529788
  H      -3.109522     -3.281902     -0.837338
  H      -1.543109     -1.338813     -0.689374
  H      -0.884461     -0.449757      1.550888
  H      -7.409781     -7.622327      5.244808
  H      -9.729979     -6.777932      4.881164
  H     -10.067452     -4.658764      3.541409
  H       0.091666     -4.544707      5.727989
  H       0.265023     -4.007656      8.129607
  H      -1.848976     -3.889296      9.535217
  N      -4.883901     -3.060879      4.725294
  H      -5.449829     -2.427043      4.147522
  H      -4.078596     -2.514198      5.067376
  H      -5.450633     -3.353319      5.529344
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653600696782
  N      -4.186407     -4.443277      1.523473
  C      -4.272699     -5.588914      0.639196
  C      -3.147574     -6.535556      1.049744
  N      -3.187620     -6.719378      2.531896
  C      -4.086151     -7.847671      2.913975
  C      -4.631333     -7.593849      4.320043
  N      -5.182536     -6.251031      4.286035
  Mo     -4.092887     -4.736811      3.534715
  N      -2.303077     -5.037820      4.445299
  C      -1.268061     -5.601307      3.591671
  C      -1.816879     -6.929855      3.087901
  H      -0.330718     -5.776397      4.138386
  H      -1.035497     -4.919608      2.755405
  H      -1.895160     -7.617059      3.940384
  H      -1.166647     -7.397333      2.332050
  H      -5.385614     -8.350697      4.580432
  H      -3.834474     -7.643960      5.076515
  H      -4.928878     -7.865575      2.208632
  H      -3.547855     -8.806529      2.833598
  H      -4.179743     -5.300337     -0.418918
  H      -5.262051     -6.053657      0.762489
  H      -2.185624     -6.067559      0.796497
  H      -3.197091     -7.511435      0.540331
  C      -3.320588     -3.411136      1.327838
  C      -2.821501     -2.864850      0.127804
  C      -1.956514     -1.783365      0.217226
  C      -1.580531     -1.284335      1.472871
  C      -2.106587     -1.886147      2.618551
  C      -1.741386     -1.400119      3.963046
  O      -2.323273     -1.656597      5.010233
  C      -0.501870     -0.508306      4.073346
  O      -0.451191      0.674421      4.137334
  Br      1.096294     -1.687271      4.246762
  N      -2.959818     -2.928510      2.545051
  C      -6.514640     -6.000647      4.096019
  C      -7.598268     -6.724783      4.640576
  C      -8.883853     -6.242545      4.446447
  C      -9.081574     -5.065786      3.714894
  C      -7.962384     -4.432611      3.173365
  C      -8.163946     -3.245319      2.310216
  O      -9.192571     -2.605386      2.215540
  C      -7.013739     -2.846064      1.363819
  O      -6.765335     -3.346435      0.317785
  Br     -6.140111     -1.152565      1.982904
  N      -6.703382     -4.892984      3.334270
  C      -2.080683     -4.761624      5.769058
  C      -0.803516     -4.512345      6.340313
  C      -0.710670     -4.188616      7.685792
  C      -1.866961     -4.119082      8.470906
  C      -3.074546     -4.396197      7.832624
  C      -4.359904     -4.427671      8.564364
  O      -4.577748     -4.074902      9.704174
  C      -5.536524     -4.991945      7.727582
  O      -6.348876     -4.381187      7.105661
  Br     -5.679226     -6.952744      8.028422
  N      -3.193275     -4.711765      6.532099
  H      -3.119736     -3.274547     -0.836623
  H      -1.566045     -1.320711     -0.689677
  H      -0.901781     -0.435598      1.551096
  H      -7.416979     -7.617405      5.237772
  H      -9.736229     -6.771726      4.874252
  H     -10.072972     -4.653021      3.533965
  H       0.095008     -4.527088      5.725124
  H       0.265882     -3.977815      8.124002
  H      -1.845141     -3.874173      9.531923
  N      -4.874260     -3.067179      4.728740
  H      -5.444022     -2.434865      4.153041
  H      -4.067503     -2.519846      5.066626
  H      -5.437421     -3.359804      5.535242
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653625360015
  N      -4.177538     -4.449543      1.525447
  C      -4.264539     -5.594545      0.640637
  C      -3.141932     -6.543469      1.053308
  N      -3.186065     -6.727826      2.535331
  C      -4.090455     -7.851828      2.915286
  C      -4.641578     -7.593262      4.318311
  N      -5.188506     -6.248799      4.278316
  Mo     -4.084493     -4.741473      3.535465
  N      -2.297100     -5.048289      4.447329
  C      -1.262467     -5.618230      3.597569
  C      -1.817581     -6.944456      3.094177
  H      -0.329425     -5.799620      4.149792
  H      -1.021489     -4.938845      2.761724
  H      -1.901592     -7.628983      3.948278
  H      -1.168469     -7.416863      2.340454
  H      -5.399299     -8.347313      4.576729
  H      -3.848396     -7.643845      5.078622
  H      -4.930263     -7.867831      2.206446
  H      -3.555878     -8.813101      2.839366
  H      -4.166746     -5.306160     -0.417148
  H      -5.255068     -6.057498      0.760478
  H      -2.178489     -6.077210      0.802682
  H      -3.192520     -7.518951      0.543206
  C      -3.318006     -3.412547      1.328775
  C      -2.830151     -2.857377      0.128356
  C      -1.972015     -1.770255      0.217848
  C      -1.592798     -1.273634      1.473286
  C      -2.108510     -1.884366      2.619580
  C      -1.740245     -1.398121      3.963405
  O      -2.315488     -1.660405      5.012669
  C      -0.507318     -0.496171      4.067313
  O      -0.464668      0.687397      4.122713
  Br      1.100558     -1.660622      4.248588
  N      -2.953178     -2.932993      2.546173
  C      -6.520269     -5.994686      4.089920
  C      -7.603984     -6.718280      4.635210
  C      -8.889767     -6.236592      4.440837
  C      -9.087949     -5.060979      3.707898
  C      -7.968356     -4.427932      3.166918
  C      -8.168020     -3.242267      2.301282
  O      -9.197967     -2.605975      2.196882
  C      -7.009858     -2.839438      1.366247
  O      -6.752093     -3.334966      0.320228
  Br     -6.139297     -1.148433      1.999195
  N      -6.708962     -4.886664      3.328605
  C      -2.074097     -4.765903      5.770176
  C      -0.797990     -4.506990      6.338284
  C      -0.705758     -4.179330      7.683155
  C      -1.861853     -4.115443      8.469638
  C      -3.069255     -4.400182      7.833257
  C      -4.353626     -4.434562      8.566064
  O      -4.570618     -4.083366      9.706676
  C      -5.530900     -4.997412      7.729214
  O      -6.341557     -4.383519      7.107778
  Br     -5.677545     -6.957114      8.026345
  N      -3.186083     -4.718608      6.533547
  H      -3.132168     -3.264505     -0.835941
  H      -1.590085     -1.300608     -0.689121
  H      -0.919719     -0.420633      1.552654
  H      -7.422526     -7.610207      5.233439
  H      -9.741974     -6.765890      4.868882
  H     -10.079430     -4.648806      3.526009
  H       0.099707     -4.518956      5.721611
  H       0.269600     -3.960634      8.120125
  H      -1.839084     -3.868854      9.530228
  N      -4.866096     -3.072061      4.731669
  H      -5.438217     -2.440932      4.157034
  H      -4.059327     -2.524616      5.068995
  H      -5.427640     -3.366430      5.538667
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653649641306
  N      -4.168213     -4.454517      1.524115
  C      -4.254256     -5.596987      0.635958
  C      -3.136004     -6.549866      1.051489
  N      -3.185891     -6.736791      2.532945
  C      -4.097219     -7.856705      2.908508
  C      -4.654112     -7.596242      4.308820
  N      -5.195318     -6.249488      4.265966
  Mo     -4.076771     -4.749352      3.532767
  N      -2.293810     -5.065041      4.449223
  C      -1.258230     -5.640183      3.603998
  C      -1.820143     -6.961884      3.095775
  H      -0.331464     -5.830932      4.163840
  H      -1.004900     -4.961130      2.771430
  H      -1.911037     -7.647102      3.948557
  H      -1.171162     -7.436646      2.343461
  H      -5.415881     -8.347557      4.563225
  H      -3.864765     -7.650426      5.072983
  H      -4.933899     -7.867747      2.195793
  H      -3.567081     -8.820491      2.834278
  H      -4.149603     -5.306472     -0.420558
  H      -5.246542     -6.057685      0.749735
  H      -2.170211     -6.085604      0.806091
  H      -3.187655     -7.523915      0.538822
  C      -3.311804     -3.414239      1.330107
  C      -2.830790     -2.850843      0.131245
  C      -1.977375     -1.759807      0.223950
  C      -1.597672     -1.267483      1.480723
  C      -2.107125     -1.886868      2.625751
  C      -1.739404     -1.402656      3.970326
  O      -2.309275     -1.674191      5.020010
  C      -0.515099     -0.487812      4.072766
  O      -0.483862      0.696320      4.124776
  Br      1.105301     -1.633908      4.258240
  N      -2.945283     -2.940209      2.549007
  C      -6.527192     -5.990091      4.083489
  C      -7.610074     -6.710768      4.634537
  C      -8.896331     -6.228580      4.443844
  C      -9.096251     -5.054704      3.708566
  C      -7.977143     -4.424080      3.163594
  C      -8.175202     -3.240640      2.294688
  O      -9.205255     -2.605775      2.182755
  C      -7.010750     -2.838503      1.367218
  O      -6.746982     -3.332254      0.321882
  Br     -6.137779     -1.151566      2.009756
  N      -6.717533     -4.882513      3.322138
  C      -2.069694     -4.769516      5.769769
  C      -0.795197     -4.491879      6.332259
  C      -0.702104     -4.154285      7.674696
  C      -1.856350     -4.097342      8.463801
  C      -3.062870     -4.396816      7.832302
  C      -4.345132     -4.434652      8.568489
  O      -4.559792     -4.083225      9.709593
  C      -5.523043     -5.001639      7.735762
  O      -6.334583     -4.388470      7.114487
  Br     -5.668248     -6.960241      8.034039
  N      -3.180772     -4.725301      6.535382
  H      -3.135591     -3.253579     -0.833955
  H      -1.600765     -1.283302     -0.681659
  H      -0.929322     -0.411165      1.563288
  H      -7.427241     -7.600984      5.234963
  H      -9.747390     -6.756436      4.875938
  H     -10.087856     -4.641971      3.528635
  H       0.100192     -4.499705      5.712122
  H       0.271818     -3.921173      8.107320
  H      -1.832481     -3.844057      9.522777
  N      -4.860545     -3.082177      4.733295
  H      -5.433355     -2.450698      4.159772
  H      -4.054803     -2.535559      5.073836
  H      -5.422294     -3.380703      5.538624
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653680166262
  N      -4.157405     -4.461237      1.521864
  C      -4.238851     -5.602377      0.631480
  C      -3.124811     -6.557376      1.053353
  N      -3.182382     -6.744697      2.534173
  C      -4.101120     -7.860215      2.905945
  C      -4.666542     -7.595348      4.301848
  N      -5.201994     -6.246539      4.252842
  Mo     -4.065994     -4.755652      3.529793
  N      -2.287768     -5.076710      4.451140
  C      -1.251837     -5.658710      3.610904
  C      -1.819967     -6.977522      3.102369
  H      -0.329700     -5.854756      4.176821
  H      -0.988906     -4.981831      2.779406
  H      -1.918819     -7.660587      3.955946
  H      -1.170631     -7.457283      2.353559
  H      -5.432518     -8.343816      4.551999
  H      -3.882662     -7.652407      5.071647
  H      -4.933047     -7.867075      2.187549
  H      -3.575083     -8.826416      2.835648
  H      -4.125235     -5.310943     -0.423780
  H      -5.232412     -6.062157      0.737908
  H      -2.156598     -6.094666      0.814380
  H      -3.176276     -7.530381      0.538709
  C      -3.306151     -3.415606      1.329316
  C      -2.834677     -2.843149      0.131723
  C      -1.987798     -1.746584      0.227118
  C      -1.607565     -1.257696      1.484792
  C      -2.108696     -1.886112      2.629265
  C      -1.741938     -1.402586      3.974353
  O      -2.307236     -1.680750      5.024294
  C      -0.524130     -0.476951      4.073774
  O      -0.500722      0.707675      4.117728
  Br      1.105229     -1.608634      4.270161
  N      -2.937811     -2.946155      2.549588
  C      -6.534188     -5.982315      4.077609
  C      -7.615195     -6.700342      4.636128
  C      -8.902881     -6.220700      4.447857
  C      -9.106598     -5.050214      3.708143
  C      -7.988620     -4.420427      3.159646
  C      -8.185642     -3.239163      2.287579
  O      -9.217020     -2.608357      2.165264
  C      -7.013582     -2.835616      1.370508
  O      -6.739435     -3.327723      0.327087
  Br     -6.145427     -1.149005      2.022837
  N      -6.728179     -4.876014      3.315701
  C      -2.063826     -4.771874      5.769853
  C      -0.788601     -4.490850      6.326978
  C      -0.694146     -4.149237      7.669039
  C      -1.848382     -4.092642      8.459801
  C      -3.056018     -4.394981      7.830595
  C      -4.337404     -4.432822      8.568873
  O      -4.549653     -4.080938      9.710403
  C      -5.517219     -4.999148      7.739207
  O      -6.329749     -4.384176      7.120848
  Br     -5.663879     -6.957636      8.033335
  N      -3.173482     -4.725455      6.535007
  H      -3.143193     -3.241493     -0.834065
  H      -1.618331     -1.262794     -0.677556
  H      -0.945667     -0.396688      1.569582
  H      -7.429257     -7.587157      5.240747
  H      -9.751764     -6.748022      4.884827
  H     -10.098896     -4.638764      3.529014
  H       0.104443     -4.502442      5.703447
  H       0.279656     -3.912767      8.100020
  H      -1.823170     -3.838010      9.518421
  N      -4.858000     -3.089887      4.730950
  H      -5.430570     -2.459494      4.156064
  H      -4.056343     -2.542287      5.078364
  H      -5.422202     -3.394115      5.532395
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653722087463
  N      -4.148546     -4.463036      1.516379
  C      -4.223611     -5.601550      0.621401
  C      -3.114666     -6.559953      1.049024
  N      -3.180731     -6.750255      2.528944
  C      -4.107615     -7.862050      2.894319
  C      -4.679925     -7.596885      4.287146
  N      -5.208518     -6.245163      4.237009
  Mo     -4.057181     -4.762919      3.523728
  N      -2.286129     -5.092139      4.453969
  C      -1.249119     -5.677766      3.617158
  C      -1.822140     -6.992232      3.103495
  H      -0.331037     -5.879766      4.187680
  H      -0.977249     -5.000760      2.788479
  H      -1.929445     -7.676835      3.954733
  H      -1.171492     -7.473851      2.357047
  H      -5.450991     -8.342370      4.530642
  H      -3.901310     -7.660774      5.061961
  H      -4.935149     -7.861995      2.170795
  H      -3.585796     -8.830447      2.824301
  H      -4.100966     -5.306729     -0.431768
  H      -5.218645     -6.060352      0.718684
  H      -2.143680     -6.098969      0.817605
  H      -3.165555     -7.531340      0.531315
  C      -3.297412     -3.415326      1.329074
  C      -2.828310     -2.836062      0.134498
  C      -1.984753     -1.736953      0.235203
  C      -1.606980     -1.252670      1.495242
  C      -2.105185     -1.888021      2.637190
  C      -1.742526     -1.408627      3.984445
  O      -2.307177     -1.694458      5.032558
  C      -0.530006     -0.475562      4.088738
  O      -0.514048      0.709071      4.135435
  Br      1.105587     -1.597619      4.286615
  N      -2.929195     -2.952373      2.551857
  C      -6.541684     -5.975810      4.072910
  C      -7.618801     -6.689296      4.645060
  C      -8.908352     -6.211316      4.464403
  C      -9.118271     -5.045719      3.718405
  C      -8.003488     -4.419733      3.159049
  C      -8.201463     -3.243625      2.280197
  O      -9.232009     -2.612636      2.153130
  C      -7.025974     -2.847320      1.363724
  O      -6.751014     -3.342328      0.321992
  Br     -6.150742     -1.163768      2.016523
  N      -6.742154     -4.873284      3.308742
  C      -2.060871     -4.773283      5.770088
  C      -0.785394     -4.480314      6.320771
  C      -0.688299     -4.130005      7.660686
  C      -1.840249     -4.075204      8.454672
  C      -3.048154     -4.386281      7.830799
  C      -4.327949     -4.425890      8.572498
  O      -4.537517     -4.074063      9.714496
  C      -5.508595     -4.995073      7.746621
  O      -6.322589     -4.381482      7.128946
  Br     -5.653543     -6.954127      8.040668
  N      -3.168334     -4.724919      6.537955
  H      -3.137482     -3.229455     -0.833064
  H      -1.617432     -1.247612     -0.667329
  H      -0.949434     -0.388619      1.583205
  H      -7.427821     -7.571990      5.254251
  H      -9.753338     -6.736184      4.911707
  H     -10.111785     -4.635531      3.543159
  H       0.104479     -4.491189      5.692869
  H       0.285466     -3.884795      8.086774
  H      -1.813639     -3.814563      9.511802
  N      -4.859018     -3.101405      4.726439
  H      -5.430403     -2.471357      4.149980
  H      -4.062436     -2.552225      5.082084
  H      -5.426682     -3.411668      5.523009
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653798784557
  N      -4.133922     -4.465364      1.506530
  C      -4.195907     -5.600204      0.604758
  C      -3.093958     -6.561600      1.043227
  N      -3.175950     -6.755905      2.521706
  C      -4.116682     -7.861853      2.873863
  C      -4.700687     -7.598282      4.261809
  N      -5.218070     -6.241506      4.212205
  Mo     -4.042904     -4.773120      3.513447
  N      -2.284363     -5.113157      4.458809
  C      -1.245295     -5.704009      3.628005
  C      -1.824679     -7.012468      3.107766
  H      -0.331875     -5.912160      4.203953
  H      -0.962399     -5.027389      2.802334
  H      -1.946318     -7.698498      3.955866
  H      -1.171870     -7.498368      2.365976
  H      -5.480902     -8.338533      4.491942
  H      -3.931749     -7.675504      5.045339
  H      -4.936276     -7.849707      2.141595
  H      -3.601521     -8.833690      2.803430
  H      -4.058929     -5.300002     -0.444928
  H      -5.192504     -6.058907      0.686335
  H      -2.119302     -6.102071      0.824104
  H      -3.141094     -7.531394      0.522152
  C      -3.282000     -3.415022      1.328266
  C      -2.813890     -2.826637      0.138341
  C      -1.976247     -1.723658      0.247078
  C      -1.604365     -1.244686      1.510804
  C      -2.098930     -1.889293      2.648590
  C      -1.744452     -1.416089      3.999447
  O      -2.311440     -1.711402      5.043806
  C      -0.537808     -0.476619      4.114766
  O      -0.529988      0.707560      4.172413
  Br      1.103391     -1.591663      4.304101
  N      -2.915127     -2.960691      2.555122
  C      -6.553301     -5.964996      4.067171
  C      -7.622129     -6.672141      4.663103
  C      -8.915315     -6.198515      4.495676
  C      -9.138163     -5.041664      3.739467
  C      -8.030439     -4.420213      3.161254
  C      -8.231572     -3.251776      2.272876
  O      -9.261266     -2.621393      2.139454
  C      -7.050828     -2.865824      1.357081
  O      -6.773221     -3.366445      0.318969
  Br     -6.169088     -1.184041      2.008735
  N      -6.767154     -4.869286      3.299568
  C      -2.058067     -4.775179      5.770376
  C      -0.780401     -4.473248      6.311602
  C      -0.678846     -4.110441      7.647999
  C      -1.827825     -4.051020      8.445639
  C      -3.037403     -4.368969      7.829305
  C      -4.315670     -4.407799      8.574899
  O      -4.522796     -4.051949      9.715859
  C      -5.495985     -4.984853      7.754603
  O      -6.315882     -4.377204      7.139181
  Br     -5.630274     -6.945765      8.050703
  N      -3.162555     -4.719765      6.540282
  H      -3.121055     -3.214288     -0.832194
  H      -1.610681     -1.226929     -0.652085
  H      -0.954106     -0.375399      1.602677
  H      -7.421699     -7.547852      5.279476
  H      -9.752416     -6.719888      4.961465
  H     -10.134598     -4.635443      3.571469
  H       0.105216     -4.486666      5.678015
  H       0.296132     -3.859142      8.067709
  H      -1.799180     -3.780764      9.500368
  N      -4.864875     -3.118064      4.713124
  H      -5.435676     -2.490922      4.132814
  H      -4.077774     -2.562889      5.079729
  H      -5.437566     -3.436186      5.502798
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653877598135
  N      -4.118594     -4.464606      1.495864
  C      -4.167464     -5.596571      0.588240
  C      -3.071648     -6.560316      1.036762
  N      -3.170713     -6.759295      2.513794
  C      -4.126709     -7.858077      2.850453
  C      -4.721840     -7.596975      4.233960
  N      -5.227078     -6.234415      4.186963
  Mo     -4.027712     -4.780691      3.502057
  N      -2.282891     -5.132300      4.463947
  C      -1.242292     -5.729081      3.638933
  C      -1.828162     -7.031520      3.112494
  H      -0.332905     -5.943131      4.219050
  H      -0.949898     -5.053683      2.815196
  H      -1.965648     -7.717695      3.958063
  H      -1.173723     -7.523265      2.375990
  H      -5.512813     -8.330426      4.448764
  H      -3.963395     -7.689807      5.026186
  H      -4.938222     -7.832552      2.109924
  H      -3.619494     -8.834017      2.779119
  H      -4.016855     -5.291426     -0.458078
  H      -5.165132     -6.055390      0.653792
  H      -2.093733     -6.102195      0.829338
  H      -3.114152     -7.529093      0.513273
  C      -3.264410     -3.413360      1.327351
  C      -2.794339     -2.816829      0.142285
  C      -1.962267     -1.710862      0.259333
  C      -1.597530     -1.236447      1.526911
  C      -2.090048     -1.889575      2.659811
  C      -1.745775     -1.421243      4.014406
  O      -2.318513     -1.723852      5.053984
  C      -0.545038     -0.477439      4.143121
  O      -0.545349      0.705812      4.217669
  Br      1.101375     -1.587135      4.316333
  N      -2.899185     -2.967170      2.558218
  C      -6.565012     -5.952440      4.063013
  C      -7.622485     -6.654763      4.685227
  C      -8.920025     -6.186899      4.533938
  C      -9.159835     -5.040267      3.767340
  C      -8.062148     -4.422826      3.166210
  C      -8.269028     -3.265025      2.265480
  O      -9.297830     -2.635427      2.126455
  C      -7.083854     -2.894137      1.346671
  O      -6.806621     -3.403929      0.313269
  Br     -6.192112     -1.212546      1.989185
  N      -6.796140     -4.865585      3.291154
  C      -2.054867     -4.776998      5.771375
  C      -0.774553     -4.471642      6.305462
  C      -0.668745     -4.099141      7.638870
  C      -1.814878     -4.032708      8.439698
  C      -3.026884     -4.351335      7.829341
  C      -4.304628     -4.386237      8.576476
  O      -4.511482     -4.025394      9.715645
  C      -5.483241     -4.970129      7.758173
  O      -6.307997     -4.368927      7.143298
  Br     -5.605630     -6.933199      8.056632
  N      -3.156727     -4.710236      6.542767
  H      -3.096787     -3.200086     -0.831520
  H      -1.596622     -1.207436     -0.636059
  H      -0.953960     -0.362504      1.623155
  H      -7.410327     -7.523194      5.308051
  H      -9.746963     -6.705262      5.020788
  H     -10.160430     -4.640299      3.608978
  H       0.108385     -4.487790      5.668423
  H       0.308097     -3.846512      8.053509
  H      -1.783767     -3.755331      9.492567
  N      -4.871312     -3.132094      4.695093
  H      -5.444203     -2.510173      4.111061
  H      -4.093204     -2.568589      5.068139
  H      -5.446506     -3.455120      5.480751
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.653950495571
  N      -4.102035     -4.463263      1.486628
  C      -4.139793     -5.592127      0.573555
  C      -3.049058     -6.557725      1.030197
  N      -3.165606     -6.762851      2.505511
  C      -4.136643     -7.854104      2.824071
  C      -4.742630     -7.597463      4.203514
  N      -5.235702     -6.228900      4.162206
  Mo     -4.013431     -4.788435      3.491584
  N      -2.281713     -5.152199      4.468472
  C      -1.239216     -5.756022      3.650759
  C      -1.832497     -7.051584      3.116648
  H      -0.335871     -5.978302      4.237205
  H      -0.934989     -5.081980      2.829805
  H      -1.986541     -7.737020      3.960034
  H      -1.177257     -7.550013      2.385350
  H      -5.544955     -8.323322      4.401242
  H      -3.994793     -7.707267      5.003730
  H      -4.940195     -7.814623      2.075933
  H      -3.638114     -8.834454      2.751025
  H      -3.976362     -5.282380     -0.469553
  H      -5.138172     -6.050929      0.623527
  H      -2.068482     -6.100265      0.834398
  H      -3.086154     -7.525468      0.504233
  C      -3.246016     -3.411525      1.328406
  C      -2.774001     -2.805857      0.148347
  C      -1.947219     -1.697496      0.274082
  C      -1.588553     -1.228608      1.545560
  C      -2.079289     -1.891453      2.672916
  C      -1.745142     -1.426846      4.031139
  O      -2.325529     -1.734562      5.065462
  C      -0.549362     -0.480724      4.173053
  O      -0.555509      0.701032      4.267790
  Br      1.102240     -1.586691      4.323109
  N      -2.881847     -2.973896      2.563164
  C      -6.576421     -5.942242      4.059596
  C      -7.621422     -6.641173      4.706974
  C      -8.923139     -6.179162      4.572051
  C      -9.180901     -5.042322      3.797056
  C      -8.094402     -4.427171      3.173765
  C      -8.308268     -3.279384      2.262295
  O      -9.337017     -2.651903      2.118221
  C      -7.118492     -2.921016      1.341918
  O      -6.839835     -3.439683      0.313660
  Br     -6.220289     -1.236944      1.973789
  N      -6.825466     -4.863382      3.284679
  C      -2.052796     -4.780549      5.771091
  C      -0.770305     -4.472996      6.299082
  C      -0.660393     -4.086634      7.627716
  C      -1.804113     -4.009156      8.430035
  C      -3.018264     -4.330270      7.825738
  C      -4.295592     -4.357396      8.573645
  O      -4.504271     -3.984654      9.708344
  C      -5.471044     -4.953283      7.757826
  O      -6.303396     -4.362356      7.143457
  Br     -5.574036     -6.917668      8.063812
  N      -3.153810     -4.701637      6.542400
  H      -3.071502     -3.184592     -0.828807
  H      -1.581518     -1.186472     -0.617012
  H      -0.950603     -0.351154      1.647903
  H      -7.397322     -7.502387      5.335632
  H      -9.739437     -6.695222      5.078975
  H     -10.185988     -4.649211      3.649937
  H       0.111461     -4.495508      5.660635
  H       0.318207     -3.832797      8.037531
  H      -1.770550     -3.721132      9.480023
  N      -4.877918     -3.143871      4.673892
  H      -5.454121     -2.528745      4.085763
  H      -4.106840     -2.571805      5.049070
  H      -5.454238     -3.467605      5.458329
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654001477655
  N      -4.095632     -4.455761      1.482221
  C      -4.129764     -5.584117      0.567781
  C      -3.038663     -6.549125      1.024733
  N      -3.162084     -6.759406      2.499079
  C      -4.138205     -7.848235      2.806973
  C      -4.748039     -7.596396      4.185086
  N      -5.236877     -6.225023      4.150553
  Mo     -4.007906     -4.786563      3.486838
  N      -2.281788     -5.154879      4.470901
  C      -1.238351     -5.761723      3.655758
  C      -1.833381     -7.054346      3.116117
  H      -0.337901     -5.988194      4.244756
  H      -0.930246     -5.087875      2.836094
  H      -1.994679     -7.739296      3.958645
  H      -1.177330     -7.554978      2.387096
  H      -5.555994     -8.318456      4.373427
  H      -4.004209     -7.715175      4.987698
  H      -4.938901     -7.803159      2.056388
  H      -3.643223     -8.830360      2.732397
  H      -3.962984     -5.272954     -0.474594
  H      -5.127668     -6.043878      0.612433
  H      -2.057869     -6.090548      0.833196
  H      -3.072198     -7.516272      0.497324
  C      -3.236808     -3.406734      1.328641
  C      -2.760372     -2.798783      0.150774
  C      -1.932397     -1.692325      0.280288
  C      -1.575501     -1.226775      1.553503
  C      -2.069684     -1.892881      2.677137
  C      -1.741323     -1.428786      4.037317
  O      -2.331585     -1.732995      5.067337
  C      -0.542388     -0.489692      4.187890
  O      -0.543581      0.690627      4.298870
  Br      1.105927     -1.603976      4.318090
  N      -2.873109     -2.973677      2.563177
  C      -6.580112     -5.939532      4.061003
  C      -7.615348     -6.639593      4.723317
  C      -8.920159     -6.182855      4.599227
  C      -9.191261     -5.051722      3.821223
  C      -8.113963     -4.435803      3.183328
  C      -8.335937     -3.295211      2.265195
  O      -9.365159     -2.668909      2.122543
  C      -7.147965     -2.947987      1.336487
  O      -6.874539     -3.476147      0.311850
  Br     -6.242189     -1.259061      1.947852
  N      -6.842378     -4.866419      3.283973
  C      -2.053110     -4.780612      5.772773
  C      -0.769118     -4.484410      6.303216
  C      -0.657799     -4.096406      7.631049
  C      -1.802017     -4.007755      8.431519
  C      -3.017993     -4.318774      7.825505
  C      -4.297208     -4.333483      8.569713
  O      -4.509270     -3.951711      9.700604
  C      -5.471102     -4.931349      7.750894
  O      -6.303633     -4.344300      7.133288
  Br     -5.569257     -6.895655      8.064451
  N      -3.155304     -4.688969      6.541476
  H      -3.054794     -3.175996     -0.827931
  H      -1.563827     -1.179196     -0.608479
  H      -0.936187     -0.350897      1.660645
  H      -7.382329     -7.496542      5.354423
  H      -9.728899     -6.699388      5.117746
  H     -10.199956     -4.664390      3.683525
  H       0.115307     -4.515798      5.668781
  H       0.322433     -3.851210      8.042277
  H      -1.767190     -3.719188      9.481300
  N      -4.883638     -3.141277      4.657081
  H      -5.463327     -2.532513      4.065654
  H      -4.114005     -2.563759      5.027733
  H      -5.458523     -3.459275      5.444958
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654030184269
  N      -4.075426     -4.460780      1.478782
  C      -4.106526     -5.587423      0.562154
  C      -3.019954     -6.554857      1.024899
  N      -3.157193     -6.769905      2.498057
  C      -4.145185     -7.850191      2.795263
  C      -4.769028     -7.593998      4.166674
  N      -5.247171     -6.217795      4.127138
  Mo     -3.989171     -4.797218      3.481029
  N      -2.272704     -5.178529      4.474236
  C      -1.228925     -5.796887      3.668228
  C      -1.836583     -7.081151      3.123501
  H      -0.339442     -6.037600      4.268147
  H      -0.903314     -5.126650      2.852296
  H      -2.013656     -7.761230      3.966878
  H      -1.182588     -7.591608      2.399575
  H      -5.586695     -8.308033      4.343002
  H      -4.035853     -7.720083      4.977999
  H      -4.938126     -7.799835      2.036945
  H      -3.658070     -8.836707      2.727214
  H      -3.929156     -5.275791     -0.478508
  H      -5.105475     -6.045229      0.596897
  H      -2.036782     -6.097155      0.843834
  H      -3.050036     -7.520757      0.494920
  C      -3.223922     -3.404304      1.329808
  C      -2.763081     -2.777346      0.155597
  C      -1.944984     -1.664087      0.291902
  C      -1.583278     -1.207619      1.567577
  C      -2.062648     -1.891456      2.687944
  C      -1.734363     -1.430995      4.049930
  O      -2.324760     -1.741613      5.077840
  C      -0.539048     -0.487949      4.203446
  O      -0.542159      0.691569      4.322392
  Br      1.114884     -1.596373      4.320602
  N      -2.852247     -2.980102      2.569051
  C      -6.590880     -5.929370      4.051255
  C      -7.615918     -6.628618      4.730171
  C      -8.924118     -6.177704      4.618151
  C      -9.209148     -5.053907      3.834947
  C      -8.140452     -4.437566      3.182955
  C      -8.368586     -3.305063      2.256980
  O      -9.401399     -2.688354      2.101277
  C      -7.171382     -2.956003      1.339693
  O      -6.885459     -3.482073      0.317650
  Br     -6.270569     -1.264458      1.959529
  N      -6.865984     -4.861112      3.273147
  C      -2.044070     -4.791189      5.772481
  C      -0.761867     -4.485327      6.300028
  C      -0.650832     -4.081852      7.623241
  C      -1.795184     -3.988134      8.422417
  C      -3.010328     -4.309714      7.819732
  C      -4.289815     -4.317013      8.562742
  O      -4.504391     -3.924103      9.689256
  C      -5.461994     -4.921765      7.744397
  O      -6.294588     -4.338548      7.123041
  Br     -5.556058     -6.883863      8.067788
  N      -3.147576     -4.693831      6.539540
  H      -3.062679     -3.145772     -0.824834
  H      -1.588725     -1.136249     -0.593329
  H      -0.952067     -0.326987      1.682181
  H      -7.372873     -7.479293      5.365904
  H      -9.724656     -6.694323      5.149255
  H     -10.221328     -4.672463      3.706287
  H       0.124079     -4.523328      5.667815
  H       0.328252     -3.828013      8.031879
  H      -1.759377     -3.688551      9.469037
  N      -4.875896     -3.148924      4.637693
  H      -5.459089     -2.547958      4.041557
  H      -4.107082     -2.567263      5.003918
  H      -5.449769     -3.460427      5.429092
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654071212195
  N      -4.084440     -4.453396      1.482680
  C      -4.120714     -5.580888      0.567935
  C      -3.028809     -6.545560      1.023544
  N      -3.156859     -6.761748      2.497022
  C      -4.135415     -7.848447      2.798478
  C      -4.753932     -7.595694      4.172162
  N      -5.240255     -6.222515      4.135809
  Mo     -3.997573     -4.789345      3.486188
  N      -2.274728     -5.163971      4.473424
  C      -1.229897     -5.776867      3.663931
  C      -1.831077     -7.063840      3.116761
  H      -0.338958     -6.015263      4.262481
  H      -0.909260     -5.103069      2.849280
  H      -1.999198     -7.747536      3.959045
  H      -1.175486     -7.566991      2.389223
  H      -5.565891     -8.314648      4.354290
  H      -4.014324     -7.715297      4.978563
  H      -4.932449     -7.804804      2.043805
  H      -3.642836     -8.832145      2.729091
  H      -3.951464     -5.270500     -0.474519
  H      -5.118475     -6.040578      0.611098
  H      -2.048068     -6.084512      0.837817
  H      -3.059009     -7.510858      0.492560
  C      -3.231501     -3.399984      1.329482
  C      -2.769032     -2.778321      0.153069
  C      -1.942771     -1.670440      0.285537
  C      -1.574843     -1.214813      1.559493
  C      -2.059569     -1.893607      2.681025
  C      -1.725633     -1.433727      4.042232
  O      -2.319353     -1.735962      5.070361
  C      -0.518492     -0.504388      4.193387
  O      -0.505733      0.674851      4.313530
  Br      1.122798     -1.632579      4.305859
  N      -2.858163     -2.974860      2.564667
  C      -6.584384     -5.938609      4.055960
  C      -7.610666     -6.640986      4.730141
  C      -8.918581     -6.190173      4.615598
  C      -9.201371     -5.063253      3.836314
  C      -8.132063     -4.444255      3.188266
  C      -8.363152     -3.308942      2.266437
  O      -9.396563     -2.690780      2.119131
  C      -7.174016     -2.958708      1.340016
  O      -6.895821     -3.486562      0.316566
  Br     -6.272052     -1.263652      1.946975
  N      -6.857295     -4.868112      3.278627
  C      -2.049253     -4.788158      5.774700
  C      -0.767855     -4.495649      6.310802
  C      -0.659850     -4.098468      7.636195
  C      -1.807832     -3.999055      8.429789
  C      -3.021826     -4.310997      7.819484
  C      -4.303973     -4.311095      8.557971
  O      -4.521161     -3.913455      9.682397
  C      -5.476144     -4.914711      7.738642
  O      -6.307434     -4.331959      7.115200
  Br     -5.571552     -6.875758      8.066824
  N      -3.156200     -4.688798      6.537406
  H      -3.072958     -3.147041     -0.825895
  H      -1.584015     -1.146998     -0.601292
  H      -0.935422     -0.340143      1.673706
  H      -7.368688     -7.492959      5.364427
  H      -9.720883     -6.708906      5.141937
  H     -10.213276     -4.681069      3.707888
  H       0.121943     -4.541223      5.684445
  H       0.319025     -3.854064      8.050910
  H      -1.774629     -3.703911      9.477705
  N      -4.878426     -3.135690      4.638869
  H      -5.458860     -2.532806      4.041910
  H      -4.104817     -2.558608      5.002383
  H      -5.453009     -3.440953      5.432383
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654097543356
  N      -4.083700     -4.450699      1.480421
  C      -4.117384     -5.577121      0.564009
  C      -3.025877     -6.542107      1.020454
  N      -3.154292     -6.759880      2.493421
  C      -4.133465     -7.846723      2.793945
  C      -4.752919     -7.594629      4.167032
  N      -5.239353     -6.221551      4.129951
  Mo     -3.994659     -4.789472      3.483786
  N      -2.273625     -5.165075      4.474160
  C      -1.228063     -5.776925      3.664358
  C      -1.828554     -7.062830      3.113764
  H      -0.337945     -6.016630      4.263590
  H      -0.905922     -5.101394      2.851804
  H      -1.996874     -7.749433      3.953582
  H      -1.171432     -7.563202      2.385690
  H      -5.564313     -8.314295      4.348692
  H      -4.013728     -7.714501      4.973978
  H      -4.929482     -7.801559      2.038172
  H      -3.641191     -8.830442      2.723703
  H      -3.946992     -5.265328     -0.477739
  H      -5.114960     -6.037547      0.605887
  H      -2.044994     -6.080239      0.837113
  H      -3.055347     -7.506225      0.487332
  C      -3.229919     -3.397280      1.328048
  C      -2.768859     -2.773916      0.152623
  C      -1.940686     -1.667208      0.286571
  C      -1.571027     -1.214918      1.560998
  C      -2.055781     -1.894931      2.681806
  C      -1.722105     -1.438676      4.044097
  O      -2.316957     -1.742319      5.070944
  C      -0.512586     -0.511841      4.197939
  O      -0.497201      0.666998      4.321121
  Br      1.125710     -1.644239      4.307927
  N      -2.855164     -2.975698      2.563354
  C      -6.584473     -5.937664      4.056009
  C      -7.607211     -6.638856      4.737035
  C      -8.916374     -6.190030      4.628152
  C      -9.204226     -5.065273      3.847090
  C      -8.138104     -4.447784      3.192480
  C      -8.372258     -3.315573      2.267609
  O      -9.405428     -2.696836      2.121122
  C      -7.185470     -2.971074      1.335860
  O      -6.911068     -3.503407      0.313716
  Br     -6.278324     -1.275599      1.934320
  N      -6.862662     -4.869457      3.277586
  C      -2.049195     -4.787571      5.775827
  C      -0.767728     -4.500471      6.314526
  C      -0.661108     -4.104159      7.640753
  C      -1.810729     -3.999982      8.432026
  C      -3.024619     -4.306244      7.818669
  C      -4.308388     -4.300926      8.555051
  O      -4.525492     -3.900605      9.678609
  C      -5.481531     -4.903636      7.737670
  O      -6.311861     -4.321396      7.112731
  Br     -5.579514     -6.864521      8.069253
  N      -3.157193     -4.682381      6.536689
  H      -3.076170     -3.139011     -0.826630
  H      -1.582634     -1.142531     -0.599766
  H      -0.930888     -0.340837      1.676133
  H      -7.360961     -7.488718      5.372573
  H      -9.715389     -6.708246      5.159907
  H     -10.217003     -4.684281      3.722127
  H       0.122824     -4.551473      5.689751
  H       0.317949     -3.864242      8.057605
  H      -1.778944     -3.705590      9.480185
  N      -4.879517     -3.135577      4.633744
  H      -5.456707     -2.531479      4.034768
  H      -4.107004     -2.560150      5.001829
  H      -5.457425     -3.441391      5.424581
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654131934860
  N      -4.079757     -4.448390      1.478921
  C      -4.109515     -5.572946      0.559542
  C      -3.018065     -6.538014      1.016633
  N      -3.148157     -6.759542      2.488510
  C      -4.129262     -7.846220      2.786148
  C      -4.753051     -7.594157      4.157078
  N      -5.239408     -6.220929      4.117767
  Mo     -3.987472     -4.792440      3.481992
  N      -2.269545     -5.171670      4.476420
  C      -1.222575     -5.782236      3.667352
  C      -1.823046     -7.065192      3.109907
  H      -0.335115     -6.026142      4.268881
  H      -0.896124     -5.103599      2.859206
  H      -1.992716     -7.756927      3.945170
  H      -1.163733     -7.561076      2.380743
  H      -5.564323     -8.314465      4.336801
  H      -4.015948     -7.714047      4.966176
  H      -4.922267     -7.799409      2.027235
  H      -3.637593     -8.830195      2.716285
  H      -3.937558     -5.258679     -0.481056
  H      -5.106493     -6.035113      0.599443
  H      -2.037250     -6.073971      0.837952
  H      -3.045360     -7.499998      0.479551
  C      -3.226703     -3.393182      1.327124
  C      -2.772917     -2.763302      0.153074
  C      -1.943741     -1.657030      0.288922
  C      -1.568133     -1.211508      1.563716
  C      -2.048012     -1.896362      2.683564
  C      -1.712740     -1.446805      4.047495
  O      -2.309596     -1.751767      5.072565
  C      -0.497900     -0.526626      4.205429
  O      -0.475674      0.651317      4.334941
  Br      1.132952     -1.670063      4.306748
  N      -2.846094     -2.978340      2.562867
  C      -6.585443     -5.936534      4.053506
  C      -7.601557     -6.636631      4.745828
  C      -8.912728     -6.191056      4.647848
  C      -9.209385     -5.069102      3.865552
  C      -8.149254     -4.453063      3.200248
  C      -8.389422     -3.324221      2.272700
  O      -9.422926     -2.705797      2.127886
  C      -7.205627     -2.984256      1.334930
  O      -6.935069     -3.519811      0.313501
  Br     -6.295183     -1.286872      1.924910
  N      -6.872424     -4.871044      3.274959
  C      -2.048558     -4.791533      5.777746
  C      -0.768253     -4.509710      6.321937
  C      -0.665757     -4.108712      7.647209
  C      -1.818685     -3.994124      8.431833
  C      -3.030629     -4.297521      7.813660
  C      -4.317178     -4.282823      8.546044
  O      -4.535475     -3.873153      9.666045
  C      -5.490666     -4.888210      7.732905
  O      -6.319047     -4.309099      7.102808
  Br     -5.592955     -6.847109      8.078308
  N      -3.159690     -4.679386      6.533493
  H      -3.087840     -3.121199     -0.826410
  H      -1.590814     -1.127991     -0.596837
  H      -0.928273     -0.337255      1.680073
  H      -7.347736     -7.483801      5.382079
  H      -9.705707     -6.708885      5.188816
  H     -10.223663     -4.689918      3.747683
  H       0.124408     -4.569642      5.701098
  H       0.312770     -3.872939      8.067643
  H      -1.791025     -3.694565      9.478619
  N      -4.878548     -3.134701      4.621582
  H      -5.449606     -2.530168      4.017030
  H      -4.106967     -2.561505      4.994841
  H      -5.462668     -3.437439      5.408950
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654153280571
  N      -4.074150     -4.447780      1.478192
  C      -4.101171     -5.571206      0.556856
  C      -3.009415     -6.536033      1.014452
  N      -3.141937     -6.760725      2.485555
  C      -4.125965     -7.846146      2.779417
  C      -4.755041     -7.592533      4.147543
  N      -5.240462     -6.218758      4.104587
  Mo     -3.978757     -4.795380      3.480413
  N      -2.264054     -5.179439      4.478567
  C      -1.216552     -5.790412      3.670816
  C      -1.818445     -7.070376      3.108454
  H      -0.331360     -6.038536      4.274024
  H      -0.886195     -5.110373      2.865461
  H      -1.990881     -7.765134      3.940641
  H      -1.158226     -7.564365      2.378801
  H      -5.567409     -8.312301      4.324652
  H      -4.021122     -7.712419      4.959599
  H      -4.915506     -7.798216      2.017085
  H      -3.635409     -8.830791      2.711675
  H      -3.927611     -5.255235     -0.482916
  H      -5.097553     -6.034803      0.594667
  H      -2.028686     -6.070594      0.838873
  H      -3.034961     -7.496722      0.474900
  C      -3.222436     -3.390794      1.326530
  C      -2.775961     -2.753838      0.153634
  C      -1.947902     -1.646812      0.291204
  C      -1.567492     -1.206676      1.566386
  C      -2.041006     -1.897282      2.685080
  C      -1.704443     -1.452804      4.050384
  O      -2.302820     -1.759364      5.074089
  C      -0.486898     -0.536962      4.211382
  O      -0.461184      0.640383      4.345423
  Br      1.139253     -1.687168      4.306650
  N      -2.835993     -2.981758      2.562546
  C      -6.587222     -5.934011      4.049308
  C      -7.596466     -6.634821      4.751063
  C      -8.909508     -6.192574      4.663887
  C      -9.215218     -5.072829      3.881919
  C      -8.161488     -4.456706      3.206897
  C      -8.407938     -3.330287      2.277944
  O      -9.442443     -2.713731      2.133940
  C      -7.224986     -2.991162      1.337779
  O      -6.954569     -3.527337      0.316784
  Br     -6.315638     -1.291023      1.924687
  N      -6.883029     -4.870747      3.271565
  C      -2.046089     -4.796261      5.779258
  C      -0.767031     -4.519482      6.329169
  C      -0.668994     -4.113195      7.653062
  C      -1.825022     -3.988578      8.431285
  C      -3.035260     -4.289378      7.808660
  C      -4.324196     -4.266147      8.536757
  O      -4.544409     -3.847358      9.653077
  C      -5.497165     -4.874926      7.726407
  O      -6.323810     -4.299239      7.091051
  Br     -5.601947     -6.831497      8.085449
  N      -3.160210     -4.676900      6.529728
  H      -3.095921     -3.106344     -0.826196
  H      -1.600516     -1.113045     -0.593900
  H      -0.929176     -0.331356      1.683820
  H      -7.335402     -7.480595      5.386238
  H      -9.696346     -6.711096      5.213060
  H     -10.231166     -4.695870      3.771475
  H       0.128165     -4.586853      5.712732
  H       0.308977     -3.881602      8.077189
  H      -1.801190     -3.684014      9.476707
  N      -4.876457     -3.133870      4.608667
  H      -5.444211     -2.531268      3.998922
  H      -4.106081     -2.560304      4.983868
  H      -5.464760     -3.433048      5.394243
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654167787930
  N      -4.070735     -4.448258      1.478708
  C      -4.096179     -5.571054      0.556233
  C      -3.003229     -6.534971      1.013291
  N      -3.137084     -6.761951      2.483969
  C      -4.123347     -7.846547      2.774394
  C      -4.756353     -7.591948      4.140482
  N      -5.241260     -6.217840      4.094906
  Mo     -3.972266     -4.797931      3.479999
  N      -2.259295     -5.186050      4.479956
  C      -1.211565     -5.797068      3.673253
  C      -1.814745     -7.074818      3.107472
  H      -0.327523     -6.048055      4.277059
  H      -0.878820     -5.116191      2.869512
  H      -1.989028     -7.771539      3.937657
  H      -1.154606     -7.567856      2.377081
  H      -5.569569     -8.311308      4.315450
  H      -4.024944     -7.711804      4.954782
  H      -4.910488     -7.797812      2.009800
  H      -3.633405     -8.831576      2.708147
  H      -3.922157     -5.253897     -0.483117
  H      -5.091897     -6.036022      0.592954
  H      -2.022913     -6.068422      0.838522
  H      -3.027629     -7.495083      0.472580
  C      -3.219360     -3.390714      1.326935
  C      -2.777136     -2.749505      0.154557
  C      -1.950142     -1.641936      0.292990
  C      -1.567051     -1.204448      1.568387
  C      -2.036140     -1.898624      2.686384
  C      -1.698840     -1.456349      4.052339
  O      -2.298348     -1.763157      5.075397
  C      -0.480476     -0.542504      4.214358
  O      -0.453522      0.634829      4.348542
  Br      1.143436     -1.695807      4.309765
  N      -2.828763     -2.985084      2.562930
  C      -6.588271     -5.932360      4.045913
  C      -7.592904     -6.634603      4.752891
  C      -8.906854     -6.193814      4.673747
  C      -9.218284     -5.074493      3.893800
  C      -8.169066     -4.457603      3.212635
  C      -8.420403     -3.331603      2.284413
  O      -9.455864     -2.716436      2.142753
  C      -7.238676     -2.991063      1.342470
  O      -6.968841     -3.525632      0.320587
  Br     -6.330893     -1.289284      1.929377
  N      -6.889480     -4.869575      3.269814
  C      -2.043997     -4.800267      5.779725
  C      -0.766228     -4.526151      6.334444
  C      -0.672265     -4.114161      7.656509
  C      -1.830808     -3.981978      8.429246
  C      -3.039403     -4.282936      7.803532
  C      -4.329937     -4.254839      8.528226
  O      -4.552355     -3.828526      9.641362
  C      -5.501426     -4.868603      7.720004
  O      -6.327707     -4.296924      7.080478
  Br     -5.605061     -6.822931      8.090199
  N      -3.160797     -4.676542      6.525675
  H      -3.099173     -3.099459     -0.825521
  H      -1.606148     -1.105419     -0.591774
  H      -0.929966     -0.328240      1.686013
  H      -7.327416     -7.480666      5.385805
  H      -9.689608     -6.713333      5.227808
  H     -10.235174     -4.698374      3.789030
  H       0.131128     -4.598437      5.721632
  H       0.304974     -3.884742      8.083548
  H      -1.810572     -3.672335      9.473255
  N      -4.874810     -3.133606      4.600396
  H      -5.440601     -2.532509      3.987164
  H      -4.105940     -2.559019      4.977042
  H      -5.466268     -3.431045      5.384250
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654176226684
  N      -4.070145     -4.448572      1.479742
  C      -4.095358     -5.571411      0.557121
  C      -3.000802     -6.534241      1.012849
  N      -3.134256     -6.762312      2.483513
  C      -4.121260     -7.846702      2.772361
  C      -4.756386     -7.591352      4.137291
  N      -5.241425     -6.217250      4.089874
  Mo     -3.968859     -4.798445      3.480326
  N      -2.255907     -5.189047      4.480099
  C      -1.208346     -5.799727      3.673595
  C      -1.812234     -7.076656      3.106645
  H      -0.324164     -6.051557      4.276881
  H      -0.875360     -5.118725      2.869987
  H      -1.987038     -7.773853      3.936363
  H      -1.152813     -7.569748      2.375637
  H      -5.569966     -8.310565      4.311190
  H      -4.026341     -7.710688      4.952851
  H      -4.907398     -7.798304      2.006852
  H      -3.631151     -8.831714      2.707369
  H      -3.922079     -5.253800     -0.482270
  H      -5.090551     -6.037289      0.593985
  H      -2.021046     -6.067017      0.836948
  H      -3.024787     -7.494417      0.472177
  C      -3.217940     -3.391848      1.327683
  C      -2.776052     -2.750018      0.155198
  C      -1.949304     -1.642503      0.293713
  C      -1.565843     -1.205097      1.569224
  C      -2.033724     -1.900112      2.687012
  C      -1.696155     -1.457829      4.053016
  O      -2.296038     -1.764506      5.075975
  C      -0.478269     -0.543951      4.214674
  O      -0.451955      0.633755      4.346243
  Br      1.145746     -1.696700      4.314258
  N      -2.825647     -2.987106      2.563378
  C      -6.588490     -5.931748      4.043826
  C      -7.590844     -6.636278      4.751850
  C      -8.905143     -6.195962      4.677116
  C      -9.219236     -5.075592      3.900181
  C      -8.172381     -4.457143      3.216819
  C      -8.426955     -3.330336      2.290538
  O      -9.463241     -2.716061      2.151772
  C      -7.246712     -2.987704      1.347166
  O      -6.977436     -3.520520      0.324296
  Br     -6.340096     -1.285263      1.935152
  N      -6.892118     -4.868225      3.269684
  C      -2.042175     -4.801852      5.779331
  C      -0.765332     -4.529889      6.337488
  C      -0.674286     -4.114829      7.658565
  C      -1.834605     -3.978521      8.427808
  C      -3.042242     -4.279384      7.800004
  C      -4.333621     -4.249456      8.522484
  O      -4.557610     -3.819739      9.634103
  C      -5.504109     -4.865747      7.714757
  O      -6.330042     -4.295842      7.073025
  Br     -5.607138     -6.818611      8.090058
  N      -3.160760     -4.675790      6.522393
  H      -3.097541     -3.100057     -0.825037
  H      -1.605767     -1.105544     -0.590966
  H      -0.929052     -0.328659      1.686503
  H      -7.323482     -7.483649      5.382158
  H      -9.685982     -6.717017      5.232470
  H     -10.236516     -4.699506      3.798887
  H       0.133666     -4.605199      5.727377
  H       0.302329     -3.886903      8.087851
  H      -1.816835     -3.666570      9.471184
  N      -4.874203     -3.132626      4.596629
  H      -5.438917     -2.532504      3.981346
  H      -4.106843     -2.556999      4.974646
  H      -5.467906     -3.429781      5.378899
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654180998592
  N      -4.071672     -4.448117      1.480505
  C      -4.096749     -5.571036      0.557881
  C      -3.000694     -6.532725      1.012278
  N      -3.133202     -6.761403      2.483006
  C      -4.120047     -7.846145      2.771079
  C      -4.755968     -7.591267      4.135667
  N      -5.241323     -6.217245      4.088175
  Mo     -3.967858     -4.797977      3.480781
  N      -2.254330     -5.189901      4.479597
  C      -1.206808     -5.799686      3.672831
  C      -1.810959     -7.076360      3.105324
  H      -0.322149     -6.051447      4.275441
  H      -0.874355     -5.118443      2.869145
  H      -1.985674     -7.773602      3.935044
  H      -1.152273     -7.569656      2.373817
  H      -5.569644     -8.310590      4.308573
  H      -4.026536     -7.710720      4.951753
  H      -4.906069     -7.797923      2.005488
  H      -3.629483     -8.830920      2.706172
  H      -3.924586     -5.253107     -0.481635
  H      -5.091535     -6.037599      0.595250
  H      -2.021486     -6.064788      0.835285
  H      -3.024174     -7.493044      0.471819
  C      -3.217529     -3.393066      1.328648
  C      -2.773184     -2.752976      0.155973
  C      -1.945414     -1.646331      0.294385
  C      -1.562903     -1.207975      1.569993
  C      -2.032372     -1.901876      2.687792
  C      -1.695245     -1.458598      4.053630
  O      -2.295725     -1.764481      5.076501
  C      -0.477833     -0.544235      4.214986
  O      -0.452181      0.633818      4.344000
  Br      1.146842     -1.695606      4.319441
  N      -2.825220     -2.988068      2.564163
  C      -6.588476     -5.931807      4.043493
  C      -7.589980     -6.637925      4.751257
  C      -8.904321     -6.197380      4.678635
  C      -9.219206     -5.075811      3.903979
  C      -8.173274     -4.456267      3.220142
  C      -8.429535     -3.328856      2.295196
  O      -9.466202     -2.714612      2.159018
  C      -7.251048     -2.985912      1.349797
  O      -6.983406     -3.518360      0.326324
  Br     -6.343538     -1.283563      1.936833
  N      -6.892783     -4.867274      3.270914
  C      -2.041380     -4.801773      5.778405
  C      -0.765156     -4.530517      6.338280
  C      -0.675722     -4.113527      7.658771
  C      -1.837035     -3.975451      8.426128
  C      -3.044103     -4.277089      7.797425
  C      -4.335886     -4.247391      8.518780
  O      -4.561118     -3.816093      9.629596
  C      -5.505286     -4.866381      7.711348
  O      -6.331976     -4.298114      7.068988
  Br     -5.605372     -6.818623      8.088150
  N      -3.161014     -4.675112      6.520034
  H      -3.093225     -3.104023     -0.824364
  H      -1.600097     -1.110416     -0.590234
  H      -0.925503     -0.331975      1.686921
  H      -7.322195     -7.486334      5.379921
  H      -9.684557     -6.719520      5.233845
  H     -10.236527     -4.699330      3.804433
  H       0.134817     -4.607703      5.729800
  H       0.300405     -3.885763      8.089231
  H      -1.820744     -3.662212      9.469150
  N      -4.874833     -3.132155      4.596147
  H      -5.438909     -2.532127      3.980121
  H      -4.108893     -2.555975      4.975977
  H      -5.470056     -3.430338      5.376897
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654183761721
  N      -4.074287     -4.447145      1.481285
  C      -4.099597     -5.570329      0.558914
  C      -3.002251     -6.531099      1.011956
  N      -3.133120     -6.760022      2.482820
  C      -4.119138     -7.845294      2.771502
  C      -4.754999     -7.590747      4.136159
  N      -5.240984     -6.216957      4.088788
  Mo     -3.968096     -4.796468      3.481632
  N      -2.253444     -5.188874      4.478632
  C      -1.206133     -5.797564      3.670955
  C      -1.810189     -7.074619      3.103920
  H      -0.320566     -6.048420      4.272570
  H      -0.875160     -5.116121      2.866823
  H      -1.984167     -7.771466      3.934140
  H      -1.152164     -7.568217      2.372045
  H      -5.568424     -8.310391      4.308852
  H      -4.025520     -7.709918      4.952260
  H      -4.905555     -7.797839      2.006263
  H      -3.627917     -8.829737      2.706677
  H      -3.929057     -5.252341     -0.480868
  H      -5.094097     -6.037349      0.597443
  H      -2.023564     -6.062428      0.833946
  H      -3.025303     -7.491519      0.471665
  C      -3.218061     -3.393881      1.329477
  C      -2.770589     -2.756426      0.156517
  C      -1.941182     -1.650979      0.294571
  C      -1.559759     -1.211399      1.570132
  C      -2.031798     -1.903286      2.688174
  C      -1.695206     -1.458910      4.053787
  O      -2.296216     -1.763905      5.076595
  C      -0.477863     -0.544329      4.215012
  O      -0.452527      0.633972      4.342105
  Br      1.147210     -1.694565      4.323404
  N      -2.826366     -2.988064      2.564839
  C      -6.588238     -5.932237      4.043872
  C      -7.589771     -6.639877      4.750175
  C      -8.904166     -6.199329      4.677870
  C      -9.218962     -5.076515      3.904982
  C      -8.173006     -4.455845      3.222150
  C      -8.429858     -3.327790      2.298243
  O      -9.466564     -2.713094      2.163918
  C      -7.252760     -2.985138      1.351205
  O      -6.986519     -3.517859      0.327512
  Br     -6.343837     -1.283159      1.937001
  N      -6.892451     -4.866741      3.272537
  C      -2.040625     -4.800948      5.777475
  C      -0.764806     -4.530305      6.338262
  C      -0.676320     -4.113006      7.658816
  C      -1.838237     -3.974550      8.425277
  C      -3.045019     -4.276466      7.795993
  C      -4.337056     -4.247558      8.516807
  O      -4.562972     -3.816365      9.627542
  C      -5.506033     -4.867324      7.709180
  O      -6.332888     -4.299196      7.066835
  Br     -5.605298     -6.819399      8.085363
  N      -3.160745     -4.674520      6.518594
  H      -3.089388     -3.108616     -0.823806
  H      -1.593431     -1.116704     -0.590089
  H      -0.921299     -0.336146      1.686668
  H      -7.322244     -7.489195      5.377685
  H      -9.684548     -6.722564      5.231848
  H     -10.236249     -4.699824      3.805885
  H       0.135826     -4.608656      5.730909
  H       0.299442     -3.885301      8.090103
  H      -1.822705     -3.661252      9.468299
  N      -4.875683     -3.131045      4.596927
  H      -5.439367     -2.531179      3.980365
  H      -4.110745     -2.554489      4.978046
  H      -5.471855     -3.429978      5.376681
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654186044743
  N      -4.076810     -4.445805      1.481696
  C      -4.102030     -5.569077      0.559390
  C      -3.003682     -6.529013      1.011494
  N      -3.133355     -6.758312      2.482372
  C      -4.118664     -7.844058      2.771463
  C      -4.754268     -7.590268      4.136351
  N      -5.240777     -6.216637      4.089700
  Mo     -3.968473     -4.795095      3.482298
  N      -2.253088     -5.187770      4.477806
  C      -1.205835     -5.795469      3.669295
  C      -1.809820     -7.072708      3.102411
  H      -0.319733     -6.045740      4.270332
  H      -0.875916     -5.113557      2.865141
  H      -1.983238     -7.769417      3.932863
  H      -1.152204     -7.566329      2.370200
  H      -5.567422     -8.310288      4.308682
  H      -4.024639     -7.709571      4.952324
  H      -4.905418     -7.796880      2.006521
  H      -3.627046     -8.828277      2.706258
  H      -3.932911     -5.250971     -0.480582
  H      -5.096261     -6.036593      0.598968
  H      -2.025444     -6.059400      0.833321
  H      -3.025994     -7.489301      0.470952
  C      -3.218604     -3.394071      1.330138
  C      -2.768369     -2.758805      0.157137
  C      -1.936925     -1.654802      0.295087
  C      -1.556131     -1.214721      1.570623
  C      -2.030796     -1.904742      2.688809
  C      -1.694821     -1.459842      4.054367
  O      -2.296715     -1.763850      5.076919
  C      -0.476892     -0.545869      4.216069
  O      -0.450966      0.632400      4.343359
  Br      1.147842     -1.696365      4.325201
  N      -2.827425     -2.987911      2.565542
  C      -6.588277     -5.932623      4.044715
  C      -7.589771     -6.641078      4.750311
  C      -8.904333     -6.200871      4.678022
  C      -9.219340     -5.077538      3.905821
  C      -8.173367     -4.456154      3.223638
  C      -8.430359     -3.327965      2.299944
  O      -9.466916     -2.712765      2.166398
  C      -7.254046     -2.986288      1.351748
  O      -6.988805     -3.519927      0.328263
  Br     -6.343851     -1.284279      1.935431
  N      -6.892780     -4.866683      3.274077
  C      -2.040249     -4.800164      5.776722
  C      -0.764768     -4.529437      6.337845
  C      -0.676886     -4.111631      7.658411
  C      -1.839171     -3.972951      8.424297
  C      -3.045670     -4.275634      7.794762
  C      -4.337980     -4.247295      8.515240
  O      -4.564583     -3.815584      9.625610
  C      -5.506376     -4.868606      7.707869
  O      -6.333857     -4.301279      7.065614
  Br     -5.603730     -6.820685      8.083989
  N      -3.160703     -4.674168      6.517610
  H      -3.086724     -3.111375     -0.823192
  H      -1.586894     -1.121943     -0.589526
  H      -0.916350     -0.340434      1.687133
  H      -7.322272     -7.490651      5.377482
  H      -9.684730     -6.724768      5.231340
  H     -10.236715     -4.701089      3.806792
  H       0.136309     -4.608662      5.731277
  H       0.298593     -3.883564      8.090124
  H      -1.824055     -3.659185      9.467186
  N      -4.876769     -3.130378      4.597595
  H      -5.440402     -2.530785      3.980703
  H      -4.112489     -2.553492      4.979455
  H      -5.473325     -3.429759      5.376909
69
Coordinates from ORCA-job /scratch/magstr/orcajob__5670641-EwJX/orca E -13892.654187264898
  N      -4.078609     -4.444759      1.481777
  C      -4.103832     -5.568124      0.559552
  C      -3.004797     -6.527531      1.011045
  N      -3.133549     -6.757170      2.481921
  C      -4.118350     -7.843207      2.771523
  C      -4.753524     -7.589869      4.136696
  N      -5.240531     -6.216410      4.090555
  Mo     -3.968694     -4.794167      3.482637
  N      -2.252883     -5.186801      4.477065
  C      -1.205655     -5.793938      3.667951
  C      -1.809532     -7.071293      3.101158
  H      -0.319313     -6.043922      4.268737
  H      -0.876350     -5.111592      2.863944
  H      -1.982411     -7.768080      3.931650
  H      -1.152096     -7.564650      2.368607
  H      -5.566326     -8.310284      4.309076
  H      -4.023578     -7.709125      4.952403
  H      -4.905375     -7.796243      2.006833
  H      -3.626532     -8.827313      2.706026
  H      -3.935862     -5.250018     -0.480588
  H      -5.097849     -6.036043      0.600103
  H      -2.026912     -6.057100      0.832938
  H      -3.026543     -7.487604      0.470111
  C      -3.219032     -3.394020      1.330323
  C      -2.767007     -2.760069      0.157416
  C      -1.933783     -1.657337      0.295451
  C      -1.553146     -1.217344      1.570999
  C      -2.029772     -1.905959      2.689265
  C      -1.694485     -1.460833      4.054871
  O      -2.297591     -1.763577      5.077067
  C      -0.475583     -0.548102      4.217258
  O      -0.448470      0.630025      4.345435
  Br      1.148221     -1.700041      4.324813
  N      -2.828205     -2.987823      2.565904
  C      -6.588254     -5.933165      4.045508
  C      -7.589651     -6.642090      4.750728
  C      -8.904443     -6.202531      4.678201
  C      -9.219887     -5.079088      3.906161
  C      -8.173934     -4.457069      3.224521
  C      -8.430801     -3.328576      2.301105
  O      -9.467103     -2.712888      2.167823
  C      -7.254236     -2.986572      1.353374
  O      -6.988732     -3.520034      0.329860
  Br     -6.344378     -1.284435      1.937287
  N      -6.893325     -4.867131      3.275210
  C      -2.039960     -4.799742      5.776263
  C      -0.764776     -4.528316      6.337348
  C      -0.677574     -4.110007      7.657940
  C      -1.840208     -3.971363      8.423476
  C      -3.046424     -4.275070      7.793830
  C      -4.339055     -4.247048      8.513976
  O      -4.566349     -3.814511      9.623842
  C      -5.506989     -4.869098      7.706501
  O      -6.334570     -4.302108      7.064115
  Br     -5.604084     -6.821139      8.083235
  N      -3.160611     -4.674377      6.516986
  H      -3.085461     -3.112453     -0.822950
  H      -1.582190     -1.125437     -0.589124
  H      -0.912149     -0.343955      1.687685
  H      -7.321960     -7.491653      5.377853
  H      -9.684743     -6.726875      5.231219
  H     -10.237449     -4.703202      3.807031
  H       0.136559     -4.607517      5.731183
  H       0.297630     -3.881246      8.089907
  H      -1.825332     -3.656926      9.466165
  N      -4.877487     -3.129980      4.597810
  H      -5.441246     -2.530767      3.980684
  H      -4.113369     -2.552859      4.979637
  H      -5.473975     -3.429255      5.377211
