70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.169159839486
  N      -4.170265     -4.758843      2.006667
  C      -4.284530     -5.986465      1.269352
  C      -2.885066     -6.685433      1.256488
  N      -2.431502     -7.076221      2.545745
  C      -3.194790     -8.048497      3.259653
  C      -3.880240     -7.434065      4.502545
  N      -4.527919     -6.188646      4.147628
  Mo     -4.141164     -4.087918      3.885370
  N      -2.381461     -4.772200      4.305766
  C      -1.184549     -5.125112      3.575111
  C      -1.203508     -6.613263      3.109092
  H      -0.293303     -4.963063      4.184727
  H      -1.125192     -4.461460      2.709785
  H      -0.965972     -7.249004      3.963876
  H      -0.395626     -6.706299      2.373986
  H      -4.614257     -8.135551      4.899333
  H      -3.131501     -7.262197      5.284508
  H      -3.953850     -8.466482      2.597456
  H      -2.551157     -8.864005      3.607491
  H      -4.575079     -5.794860      0.234732
  H      -5.043104     -6.627205      1.724314
  H      -2.159084     -6.008044      0.802093
  H      -2.992680     -7.568129      0.612747
  C      -3.605072     -3.695005      1.380601
  C      -3.604786     -3.332992      0.027117
  C      -2.991727     -2.145757     -0.320970
  C      -2.356982     -1.379544      0.652146
  C      -2.371331     -1.804760      1.977454
  C      -1.564161     -1.175189      3.034107
  O      -1.176537     -1.824935      4.007798
  C      -1.253057      0.264370      2.918150
  O      -1.384132      1.034122      2.014416
  Br     -0.551677      0.909307      4.648960
  N      -3.019098     -2.941320      2.328029
  C      -5.865670     -6.072031      4.207156
  C      -6.903899     -6.984164      4.443014
  C      -8.199350     -6.521260      4.326059
  C      -8.445718     -5.198117      3.967131
  C      -7.374079     -4.336268      3.771796
  C      -7.596260     -2.934846      3.360895
  O      -8.709858     -2.441142      3.188668
  C      -6.377694     -2.189759      3.187253
  O      -5.213616     -2.619092      3.390731
  Br     -6.563901     -0.354151      2.673271
  N      -6.111106     -4.774954      3.931154
  C      -2.515390     -5.030571      5.629266
  C      -1.616798     -5.546882      6.569596
  C      -2.093528     -5.818254      7.838082
  C      -3.434801     -5.600122      8.131932
  C      -4.277464     -5.042743      7.172925
  C      -5.697328     -4.844552      7.535675
  O      -6.234651     -5.489305      8.431308
  C      -6.435097     -3.803521      6.802908
  O      -6.000802     -2.975416      6.034564
  Br     -8.327510     -3.807823      7.259849
  N      -3.809978     -4.739034      5.942986
  H      -4.096664     -3.941061     -0.713100
  H      -2.986476     -1.818150     -1.348529
  H      -1.831110     -0.479036      0.384410
  H      -6.705657     -8.012464      4.691659
  H      -9.027450     -7.191387      4.494440
  H      -9.444402     -4.816455      3.832075
  H      -0.590437     -5.729977      6.299996
  H      -1.435778     -6.224367      8.589885
  H      -3.853357     -5.845807      9.094361
  N      -3.232213     -2.491855      4.963929
  N      -2.640863     -1.453480      5.665623
  H      -1.734261     -1.747709      6.002043
  H      -3.225944     -1.201090      6.450261
  H      -2.531260     -0.654613      5.056135
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.197142397539
  N      -4.165416     -4.748414      1.996320
  C      -4.270322     -5.979760      1.258197
  C      -2.868713     -6.678262      1.246795
  N      -2.411409     -7.070119      2.541946
  C      -3.174683     -8.050891      3.252565
  C      -3.876163     -7.441650      4.488374
  N      -4.533525     -6.200528      4.136211
  Mo     -4.151374     -4.084150      3.894291
  N      -2.376092     -4.772120      4.331986
  C      -1.175603     -5.114509      3.598181
  C      -1.183002     -6.599308      3.115547
  H      -0.283760     -4.951560      4.214386
  H      -1.115935     -4.441504      2.737448
  H      -0.943559     -7.241729      3.969648
  H      -0.365959     -6.683501      2.381922
  H      -4.611198     -8.152247      4.879702
  H      -3.133593     -7.266612      5.278756
  H      -3.929333     -8.474031      2.582424
  H      -2.526726     -8.868523      3.603816
  H      -4.560286     -5.787024      0.219282
  H      -5.028788     -6.625191      1.710446
  H      -2.143151     -5.995007      0.792578
  H      -2.971756     -7.563013      0.595866
  C      -3.603643     -3.683459      1.374644
  C      -3.610917     -3.313420      0.017027
  C      -3.008194     -2.129272     -0.351231
  C      -2.352004     -1.365952      0.605119
  C      -2.338606     -1.789332      1.931835
  C      -1.443652     -1.152520      2.903419
  O      -0.972415     -1.812893      3.835011
  C      -1.113976      0.291663      2.724875
  O      -1.321989      1.030071      1.806539
  Br     -0.215700      1.002293      4.350706
  N      -3.004862     -2.921110      2.317926
  C      -5.874543     -6.085645      4.182854
  C      -6.915462     -7.004575      4.401945
  C      -8.216171     -6.542058      4.272573
  C      -8.468051     -5.213735      3.919637
  C      -7.397452     -4.341702      3.741852
  C      -7.627562     -2.934767      3.339349
  O      -8.750456     -2.455455      3.161436
  C      -6.407673     -2.169484      3.182233
  O      -5.242435     -2.594932      3.394281
  Br     -6.595971     -0.333204      2.680023
  N      -6.130963     -4.781281      3.912997
  C      -2.528437     -5.035283      5.653184
  C      -1.627802     -5.556672      6.591216
  C      -2.103976     -5.844201      7.859776
  C      -3.446269     -5.631703      8.157924
  C      -4.297423     -5.061080      7.206881
  C      -5.712554     -4.870482      7.618084
  O      -6.211294     -5.548827      8.509310
  C      -6.492747     -3.779360      6.965943
  O      -6.077544     -2.911103      6.242026
  Br     -8.370540     -3.799102      7.492285
  N      -3.831632     -4.747388      5.969982
  H      -4.113299     -3.927579     -0.719809
  H      -3.017974     -1.808035     -1.386935
  H      -1.812576     -0.472245      0.321533
  H      -6.714653     -8.039511      4.646659
  H      -9.047415     -7.221179      4.428086
  H      -9.472196     -4.834480      3.776276
  H      -0.594541     -5.732813      6.318729
  H      -1.440327     -6.257465      8.611176
  H      -3.862446     -5.886392      9.125137
  N      -3.292837     -2.500342      5.025235
  N      -2.757479     -1.480770      5.811411
  H      -1.845004     -1.764663      6.178678
  H      -3.393529     -1.278370      6.590610
  H      -2.627191     -0.626653      5.260548
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.215659996056
  N      -4.153311     -4.752399      1.958770
  C      -4.261230     -5.998233      1.235557
  C      -2.871473     -6.719427      1.223120
  N      -2.401490     -7.102632      2.526619
  C      -3.168836     -8.075923      3.257337
  C      -3.875005     -7.450662      4.481536
  N      -4.542142     -6.216350      4.128485
  Mo     -4.139752     -4.081076      3.884936
  N      -2.338288     -4.792799      4.335629
  C      -1.149435     -5.142993      3.584131
  C      -1.161548     -6.626766      3.093157
  H      -0.246535     -4.981263      4.195236
  H      -1.093480     -4.465846      2.723234
  H      -0.915766     -7.272696      3.949628
  H      -0.340266     -6.715959      2.354671
  H      -4.611957     -8.161887      4.886544
  H      -3.129488     -7.267297      5.271588
  H      -3.927748     -8.509170      2.589746
  H      -2.520535     -8.898814      3.617930
  H      -4.556746     -5.813350      0.190617
  H      -5.024700     -6.634678      1.696976
  H      -2.139546     -6.045410      0.754373
  H      -2.987017     -7.611906      0.572233
  C      -3.586283     -3.690134      1.339785
  C      -3.587418     -3.326510     -0.025272
  C      -2.974133     -2.144676     -0.396480
  C      -2.326207     -1.367107      0.568963
  C      -2.328867     -1.781067      1.904179
  C      -1.471998     -1.121590      2.904098
  O      -1.049614     -1.771578      3.868172
  C      -1.163257      0.356713      2.756280
  O      -1.349624      1.087452      1.826236
  Br     -0.382711      1.103496      4.440354
  N      -2.986956     -2.917859      2.283633
  C      -5.880937     -6.090369      4.176608
  C      -6.932637     -7.003592      4.399293
  C      -8.236236     -6.527030      4.269657
  C      -8.486741     -5.193330      3.915502
  C      -7.410849     -4.322111      3.734360
  C      -7.644571     -2.910341      3.330618
  O      -8.778687     -2.446048      3.157768
  C      -6.420528     -2.126023      3.165871
  O      -5.254251     -2.550701      3.376496
  Br     -6.608530     -0.295281      2.659596
  N      -6.143007     -4.776341      3.906053
  C      -2.506441     -5.045425      5.658064
  C      -1.606601     -5.571038      6.598975
  C      -2.084904     -5.857185      7.874765
  C      -3.427555     -5.635351      8.178451
  C      -4.280990     -5.055794      7.224424
  C      -5.696415     -4.851644      7.653336
  O      -6.187410     -5.541313      8.535081
  C      -6.491679     -3.706846      7.033540
  O      -6.050223     -2.830448      6.348739
  Br     -8.380158     -3.721369      7.539672
  N      -3.815302     -4.747899      5.985018
  H      -4.091652     -3.949385     -0.765767
  H      -2.976122     -1.828085     -1.441705
  H      -1.787550     -0.466171      0.285475
  H      -6.736213     -8.046859      4.646364
  H      -9.076543     -7.207095      4.428407
  H      -9.495891     -4.807367      3.773246
  H      -0.567036     -5.753919      6.322960
  H      -1.416719     -6.276374      8.630313
  H      -3.844348     -5.885559      9.154264
  N      -3.304080     -2.511702      5.010834
  N      -2.786103     -1.514671      5.841928
  H      -1.861432     -1.801853      6.227452
  H      -3.444384     -1.327994      6.630057
  H      -2.628649     -0.613211      5.337965
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.230506645328
  N      -4.144687     -4.749431      1.924281
  C      -4.252907     -6.008256      1.222308
  C      -2.876292     -6.745941      1.210960
  N      -2.393934     -7.118412      2.516319
  C      -3.159063     -8.081797      3.268235
  C      -3.866389     -7.445797      4.483971
  N      -4.547292     -6.223446      4.130477
  Mo     -4.128154     -4.070907      3.880008
  N      -2.299531     -4.803318      4.340265
  C      -1.129395     -5.159254      3.567910
  C      -1.147057     -6.638407      3.068915
  H      -0.215622     -4.999628      4.166707
  H      -1.082724     -4.477199      2.709444
  H      -0.892444     -7.287864      3.921912
  H      -0.329148     -6.730807      2.325629
  H      -4.597046     -8.157752      4.904969
  H      -3.117524     -7.251299      5.268895
  H      -3.918694     -8.526365      2.606398
  H      -2.509894     -8.902915      3.634673
  H      -4.555304     -5.836401      0.175209
  H      -5.018139     -6.634447      1.695381
  H      -2.139656     -6.084988      0.728089
  H      -3.003113     -7.642827      0.566582
  C      -3.580440     -3.688531      1.305292
  C      -3.586271     -3.332043     -0.063117
  C      -2.976345     -2.142497     -0.426824
  C      -2.335721     -1.356181      0.549778
  C      -2.336866     -1.779481      1.884744
  C      -1.498310     -1.147672      2.922574
  O      -1.075739     -1.820104      3.866819
  C      -1.198556      0.352032      2.842212
  O      -1.371060      1.106511      1.933048
  Br     -0.457040      1.031289      4.576482
  N      -2.980609     -2.915129      2.246994
  C      -5.879099     -6.093414      4.185315
  C      -6.935158     -7.002761      4.416661
  C      -8.238052     -6.520804      4.292795
  C      -8.491498     -5.187727      3.938113
  C      -7.415893     -4.316553      3.748373
  C      -7.661401     -2.906639      3.341784
  O      -8.803671     -2.462869      3.176732
  C      -6.446019     -2.097200      3.159427
  O      -5.276487     -2.504447      3.362697
  Br     -6.664426     -0.278288      2.640240
  N      -6.148776     -4.775952      3.914648
  C      -2.475919     -5.045056      5.661378
  C      -1.581380     -5.570865      6.610276
  C      -2.067182     -5.852226      7.888294
  C      -3.410832     -5.622699      8.189726
  C      -4.253581     -5.040327      7.224549
  C      -5.674708     -4.810126      7.621737
  O      -6.209828     -5.489562      8.478151
  C      -6.425635     -3.613464      6.983999
  O      -5.909888     -2.742256      6.351192
  Br     -8.338031     -3.592061      7.392354
  N      -3.785094     -4.741095      5.995123
  H      -4.089346     -3.959090     -0.802720
  H      -2.977445     -1.821972     -1.471865
  H      -1.801399     -0.449308      0.272570
  H      -6.739322     -8.046873      4.665133
  H      -9.078759     -7.200724      4.458136
  H      -9.501835     -4.800980      3.800976
  H      -0.540655     -5.759633      6.338164
  H      -1.402027     -6.272366      8.647556
  H      -3.833241     -5.864992      9.165805
  N      -3.343180     -2.520209      4.983568
  N      -2.852306     -1.569707      5.864890
  H      -1.928853     -1.858855      6.261458
  H      -3.524868     -1.412013      6.650611
  H      -2.677966     -0.633747      5.422297
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.244932392590
  N      -4.130143     -4.743617      1.892026
  C      -4.239907     -6.010745      1.208514
  C      -2.875535     -6.763441      1.205929
  N      -2.390283     -7.130419      2.511760
  C      -3.157117     -8.082865      3.276103
  C      -3.864452     -7.439408      4.486016
  N      -4.551333     -6.224657      4.130806
  Mo     -4.113915     -4.058848      3.874653
  N      -2.266927     -4.815972      4.349147
  C      -1.113050     -5.180188      3.562407
  C      -1.139694     -6.653592      3.056554
  H      -0.191612     -5.027131      4.151820
  H      -1.069587     -4.493607      2.707208
  H      -0.882380     -7.307786      3.905309
  H      -0.325119     -6.750477      2.311346
  H      -4.590713     -8.150698      4.916649
  H      -3.114202     -7.239576      5.267770
  H      -3.916088     -8.532961      2.616999
  H      -2.510587     -8.902948      3.646816
  H      -4.542326     -5.850203      0.159151
  H      -5.010079     -6.626154      1.687534
  H      -2.130879     -6.116687      0.715894
  H      -3.011359     -7.662443      0.568100
  C      -3.563556     -3.684854      1.274813
  C      -3.567064     -3.335305     -0.095823
  C      -2.956892     -2.141884     -0.452489
  C      -2.328331     -1.347368      0.529824
  C      -2.336231     -1.773847      1.863445
  C      -1.526974     -1.145310      2.928105
  O      -1.117783     -1.805268      3.878832
  C      -1.256546      0.368951      2.865233
  O      -1.420580      1.112134      1.950228
  Br     -0.592539      1.051637      4.630954
  N      -2.967851     -2.910529      2.214051
  C      -5.876605     -6.087927      4.188061
  C      -6.937827     -6.992449      4.424202
  C      -8.237067     -6.507315      4.301691
  C      -8.490053     -5.176154      3.944670
  C      -7.413975     -4.306692      3.750371
  C      -7.669670     -2.901653      3.337307
  O      -8.815851     -2.473389      3.174314
  C      -6.464326     -2.071630      3.139502
  O      -5.292914     -2.456394      3.339076
  Br     -6.721367     -0.265519      2.602117
  N      -6.149102     -4.768292      3.915864
  C      -2.452135     -5.047550      5.665653
  C      -1.564656     -5.578377      6.620725
  C      -2.056112     -5.857389      7.896369
  C      -3.398827     -5.619860      8.196403
  C      -4.229824     -5.027361      7.227768
  C      -5.651153     -4.778098      7.615108
  O      -6.217248     -5.463051      8.441178
  C      -6.364721     -3.521142      7.013039
  O      -5.798774     -2.627784      6.458301
  Br     -8.283173     -3.481953      7.378213
  N      -3.759429     -4.733918      6.003759
  H      -4.065617     -3.964762     -0.834618
  H      -2.952816     -1.819614     -1.495991
  H      -1.800386     -0.434955      0.257723
  H      -6.744175     -8.035649      4.674488
  H      -9.077512     -7.185458      4.470354
  H      -9.499233     -4.788985      3.808110
  H      -0.525186     -5.774604      6.352518
  H      -1.395581     -6.282481      8.655603
  H      -3.825342     -5.858040      9.170771
  N      -3.380848     -2.544193      4.940828
  N      -2.910936     -1.669555      5.886302
  H      -1.995483     -1.975827      6.288742
  H      -3.599007     -1.545736      6.664893
  H      -2.716162     -0.706307      5.516584
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.259719548174
  N      -4.117807     -4.733841      1.868011
  C      -4.229545     -6.005814      1.199528
  C      -2.874681     -6.770688      1.207202
  N      -2.389223     -7.135639      2.511997
  C      -3.157435     -8.078382      3.284599
  C      -3.862566     -7.431142      4.493228
  N      -4.551634     -6.221113      4.136792
  Mo     -4.100051     -4.044885      3.874683
  N      -2.238949     -4.825574      4.362444
  C      -1.099295     -5.197694      3.563286
  C      -1.135918     -6.664887      3.050836
  H      -0.171340     -5.052664      4.143930
  H      -1.057668     -4.506815      2.711426
  H      -0.877269     -7.324090      3.894694
  H      -0.325564     -6.765807      2.303600
  H      -4.584399     -8.142122      4.930267
  H      -3.110665     -7.229383      5.271847
  H      -3.916427     -8.530712      2.627964
  H      -2.513792     -8.897814      3.656941
  H      -4.530389     -5.855246      0.148450
  H      -5.004245     -6.612396      1.682077
  H      -2.122311     -6.136793      0.713247
  H      -3.018137     -7.670587      0.575273
  C      -3.549458     -3.675438      1.252713
  C      -3.552421     -3.330599     -0.118753
  C      -2.943544     -2.133938     -0.469288
  C      -2.324084     -1.333585      0.513602
  C      -2.334317     -1.763030      1.845146
  C      -1.544054     -1.135799      2.927321
  O      -1.132302     -1.779761      3.877703
  C      -1.308124      0.389659      2.872247
  O      -1.476054      1.122174      1.954000
  Br     -0.694786      1.073155      4.654170
  N      -2.956634     -2.902114      2.187890
  C      -5.871445     -6.077906      4.196409
  C      -6.936082     -6.979326      4.436987
  C      -8.231320     -6.495108      4.317396
  C      -8.485064     -5.166450      3.958168
  C      -7.410143     -4.297978      3.758287
  C      -7.679138     -2.900013      3.336929
  O      -8.827889     -2.485172      3.174757
  C      -6.486421     -2.050594      3.121871
  O      -5.312612     -2.406635      3.316823
  Br     -6.793676     -0.258605      2.562749
  N      -6.146167     -4.756980      3.922264
  C      -2.430419     -5.048306      5.672795
  C      -1.551130     -5.584793      6.635770
  C      -2.048590     -5.860409      7.906666
  C      -3.390957     -5.614541      8.204441
  C      -4.207453     -5.014370      7.232038
  C      -5.628095     -4.742131      7.601530
  O      -6.233116     -5.420534      8.401810
  C      -6.291313     -3.443734      7.009790
  O      -5.675461     -2.547416      6.508724
  Br     -8.216188     -3.377314      7.309497
  N      -3.734018     -4.725553      6.012812
  H      -4.047457     -3.960793     -0.856214
  H      -2.936709     -1.809577     -1.510469
  H      -1.802734     -0.417939      0.243261
  H      -6.742713     -8.020626      4.688673
  H      -9.069795     -7.172252      4.489663
  H      -9.493186     -4.780701      3.822513
  H      -0.513372     -5.788637      6.373213
  H      -1.393615     -6.289701      8.665992
  H      -3.822195     -5.848084      9.176207
  N      -3.421744     -2.579601      4.887913
  N      -2.970439     -1.803416      5.904651
  H      -2.065288     -2.136038      6.306095
  H      -3.676451     -1.720937      6.672050
  H      -2.757247     -0.820587      5.614545
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.270645425095
  N      -4.103966     -4.721343      1.851381
  C      -4.218807     -5.994792      1.192374
  C      -2.871826     -6.772328      1.212237
  N      -2.392152     -7.139492      2.516189
  C      -3.165679     -8.072426      3.291872
  C      -3.867714     -7.423107      4.502423
  N      -4.552094     -6.213247      4.144399
  Mo     -4.085970     -4.030692      3.876954
  N      -2.219021     -4.834405      4.378941
  C      -1.089682     -5.216464      3.571190
  C      -1.136794     -6.678196      3.053149
  H      -0.156622     -5.080792      4.144865
  H      -1.046765     -4.521866      2.722269
  H      -0.880167     -7.343171      3.892168
  H      -0.329145     -6.782987      2.305508
  H      -4.586835     -8.133558      4.942054
  H      -3.114530     -7.223690      5.279462
  H      -3.925127     -8.522459      2.635624
  H      -2.527989     -8.893827      3.665467
  H      -4.514736     -5.852598      0.139257
  H      -4.999733     -6.593480      1.674555
  H      -2.109808     -6.151008      0.718794
  H      -3.022458     -7.671571      0.583829
  C      -3.530486     -3.664157      1.236621
  C      -3.529337     -3.323029     -0.134917
  C      -2.920399     -2.125584     -0.482394
  C      -2.311138     -1.319026      0.496936
  C      -2.324200     -1.746364      1.828282
  C      -1.548967     -1.103605      2.916924
  O      -1.121406     -1.718686      3.872538
  C      -1.356852      0.430441      2.846302
  O      -1.539083      1.145529      1.918686
  Br     -0.792062      1.137561      4.630544
  N      -2.940810     -2.891105      2.167794
  C      -5.868304     -6.062596      4.204547
  C      -6.935672     -6.962441      4.446825
  C      -8.227641     -6.481932      4.328989
  C      -8.480897     -5.155067      3.967190
  C      -7.406652     -4.287969      3.763056
  C      -7.688939     -2.898432      3.329774
  O      -8.839127     -2.493166      3.163984
  C      -6.507988     -2.033501      3.097517
  O      -5.331541     -2.358405      3.290113
  Br     -6.869539     -0.257626      2.507111
  N      -6.141482     -4.740847      3.927407
  C      -2.413602     -5.050854      5.682843
  C      -1.540847     -5.594770      6.652801
  C      -2.042073     -5.868066      7.917328
  C      -3.385103     -5.615328      8.213980
  C      -4.189257     -5.007231      7.242089
  C      -5.609409     -4.723728      7.601778
  O      -6.243500     -5.408270      8.374634
  C      -6.232016     -3.394795      7.042582
  O      -5.584650     -2.480059      6.607505
  Br     -8.156852     -3.314074      7.293999
  N      -3.712478     -4.718973      6.022702
  H      -4.020991     -3.953523     -0.871693
  H      -2.909782     -1.801691     -1.522310
  H      -1.796361     -0.401931      0.224224
  H      -6.741496     -8.001910      4.699524
  H      -9.064276     -7.158428      4.503225
  H      -9.487982     -4.770957      3.830443
  H      -0.505123     -5.806458      6.394583
  H      -1.391889     -6.302742      8.675587
  H      -3.819578     -5.847812      9.183031
  N      -3.457913     -2.612683      4.827841
  N      -3.016494     -1.938910      5.910874
  H      -2.124229     -2.307979      6.304658
  H      -3.742905     -1.900324      6.661937
  H      -2.785780     -0.947122      5.692724
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.277386276806
  N      -4.087677     -4.706350      1.840472
  C      -4.213319     -5.981071      1.187202
  C      -2.877250     -6.778085      1.214980
  N      -2.404832     -7.150250      2.519368
  C      -3.190037     -8.070042      3.297918
  C      -3.882230     -7.414208      4.511461
  N      -4.556317     -6.199452      4.154969
  Mo     -4.064739     -4.013975      3.881400
  N      -2.198781     -4.844301      4.392367
  C      -1.080974     -5.242377      3.575177
  C      -1.144060     -6.701704      3.054207
  H      -0.139764     -5.117306      4.138678
  H      -1.036435     -4.545819      2.727387
  H      -0.890341     -7.374173      3.888487
  H      -0.338287     -6.811537      2.305198
  H      -4.600201     -8.122309      4.956760
  H      -3.123213     -7.220601      5.284769
  H      -3.954185     -8.513126      2.642266
  H      -2.563201     -8.899396      3.673001
  H      -4.504570     -5.847175      0.131224
  H      -5.003952     -6.568050      1.669003
  H      -2.102719     -6.172294      0.721576
  H      -3.040218     -7.675961      0.587206
  C      -3.502218     -3.658578      1.219633
  C      -3.491665     -3.325039     -0.154253
  C      -2.878707     -2.130714     -0.506006
  C      -2.282412     -1.312625      0.469060
  C      -2.303728     -1.730712      1.803765
  C      -1.555091     -1.060176      2.896700
  O      -1.107794     -1.653516      3.858698
  C      -1.423335      0.483994      2.818967
  O      -1.612065      1.187079      1.881517
  Br     -0.937630      1.219348      4.612053
  N      -2.913766     -2.881196      2.146197
  C      -5.869605     -6.036497      4.221014
  C      -6.941333     -6.932460      4.467024
  C      -8.232182     -6.449629      4.357089
  C      -8.480328     -5.121421      3.994554
  C      -7.402332     -4.260676      3.780946
  C      -7.690963     -2.879086      3.329396
  O      -8.842587     -2.477267      3.161063
  C      -6.513594     -2.011123      3.069848
  O      -5.334773     -2.316505      3.262114
  Br     -6.908670     -0.255547      2.425229
  N      -6.134614     -4.712945      3.942122
  C      -2.390149     -5.054208      5.694606
  C      -1.519170     -5.600669      6.669910
  C      -2.021080     -5.867070      7.932854
  C      -3.366450     -5.611342      8.228762
  C      -4.166529     -5.003882      7.255861
  C      -5.597578     -4.751506      7.604062
  O      -6.232399     -5.477366      8.339379
  C      -6.249394     -3.429355      7.075184
  O      -5.629487     -2.464244      6.711286
  Br     -8.179998     -3.449632      7.210498
  N      -3.684984     -4.712179      6.034997
  H      -3.981570     -3.958623     -0.890066
  H      -2.861025     -1.813747     -1.548548
  H      -1.772608     -0.394580      0.190695
  H      -6.748066     -7.972825      4.718793
  H      -9.070729     -7.123030      4.536243
  H      -9.486528     -4.733454      3.859735
  H      -0.484823     -5.821708      6.412113
  H      -1.372742     -6.304449      8.691755
  H      -3.803445     -5.848711      9.195817
  N      -3.464585     -2.597879      4.791558
  N      -3.012834     -2.002119      5.925163
  H      -2.136160     -2.419386      6.305497
  H      -3.754798     -2.003546      6.664377
  H      -2.760904     -1.005758      5.763342
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.283526153005
  N      -4.071855     -4.698590      1.829904
  C      -4.201089     -5.972358      1.174080
  C      -2.872561     -6.783333      1.210975
  N      -2.413564     -7.163500      2.516910
  C      -3.210160     -8.075481      3.291909
  C      -3.897272     -7.418363      4.508853
  N      -4.562856     -6.198464      4.154398
  Mo     -4.054790     -4.011772      3.882655
  N      -2.195626     -4.858983      4.400584
  C      -1.082052     -5.266107      3.578775
  C      -1.151869     -6.723781      3.055149
  H      -0.135597     -5.148060      4.135676
  H      -1.035571     -4.567095      2.732718
  H      -0.901003     -7.403789      3.884528
  H      -0.344453     -6.832075      2.307376
  H      -4.612895     -8.128147      4.954803
  H      -3.135047     -7.230483      5.281612
  H      -3.975821     -8.511795      2.633510
  H      -2.592894     -8.912055      3.668948
  H      -4.483484     -5.844463      0.114626
  H      -5.001321     -6.552744      1.649377
  H      -2.085995     -6.188018      0.723911
  H      -3.041955     -7.677916      0.578939
  C      -3.475977     -3.657573      1.204301
  C      -3.448370     -3.329499     -0.171017
  C      -2.833736     -2.135878     -0.522582
  C      -2.259418     -1.305053      0.453496
  C      -2.296369     -1.715365      1.791140
  C      -1.588257     -1.016793      2.894387
  O      -1.133673     -1.594397      3.867619
  C      -1.518732      0.532395      2.817917
  O      -1.701128      1.233207      1.874040
  Br     -1.137689      1.283160      4.625384
  N      -2.895974     -2.874607      2.131297
  C      -5.876263     -6.030832      4.221687
  C      -6.946214     -6.931408      4.462528
  C      -8.239872     -6.455134      4.354485
  C      -8.487614     -5.125450      3.993293
  C      -7.409322     -4.264252      3.779244
  C      -7.707680     -2.891383      3.309161
  O      -8.861218     -2.495342      3.133078
  C      -6.534527     -2.019123      3.029080
  O      -5.352879     -2.302224      3.227599
  Br     -6.963102     -0.285830      2.325209
  N      -6.136087     -4.707347      3.942895
  C      -2.380182     -5.074382      5.701553
  C      -1.511505     -5.632301      6.677257
  C      -2.015604     -5.899823      7.937067
  C      -3.360689     -5.629448      8.235754
  C      -4.151856     -5.010155      7.266170
  C      -5.573109     -4.717872      7.617219
  O      -6.230102     -5.437875      8.342464
  C      -6.158363     -3.356466      7.147459
  O      -5.497371     -2.393103      6.852979
  Br     -8.080429     -3.285048      7.275036
  N      -3.668999     -4.720253      6.041460
  H      -3.929210     -3.967031     -0.910482
  H      -2.803599     -1.825245     -1.567521
  H      -1.757062     -0.383494      0.173433
  H      -6.747512     -7.972299      4.710578
  H      -9.077487     -7.130984      4.531445
  H      -9.494355     -4.738701      3.855132
  H      -0.478523     -5.861317      6.418415
  H      -1.370354     -6.344041      8.695510
  H      -3.797227     -5.861010      9.204900
  N      -3.480973     -2.559602      4.774413
  N      -3.011166     -2.033765      5.956876
  H      -2.153264     -2.503460      6.314508
  H      -3.767988     -2.075711      6.680433
  H      -2.743970     -1.036637      5.839170
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.288192415777
  N      -4.062753     -4.681799      1.835823
  C      -4.202018     -5.954466      1.177865
  C      -2.880436     -6.778911      1.218251
  N      -2.430588     -7.165938      2.525010
  C      -3.236094     -8.069023      3.299208
  C      -3.911586     -7.406612      4.520769
  N      -4.567662     -6.180305      4.168326
  Mo     -4.041896     -4.000666      3.893622
  N      -2.196736     -4.859352      4.409667
  C      -1.087028     -5.276998      3.583361
  C      -1.166465     -6.735203      3.063036
  H      -0.135068     -5.164233      4.132344
  H      -1.040016     -4.579748      2.735728
  H      -0.916950     -7.419530      3.889500
  H      -0.359624     -6.843911      2.314271
  H      -4.625629     -8.115034      4.970287
  H      -3.142951     -7.224978      5.289856
  H      -4.007270     -8.497376      2.642250
  H      -2.627891     -8.913068      3.676972
  H      -4.480231     -5.831005      0.116745
  H      -5.009789     -6.527628      1.650574
  H      -2.084933     -6.193285      0.734177
  H      -3.058813     -7.670749      0.583432
  C      -3.456913     -3.650538      1.199321
  C      -3.417457     -3.328681     -0.177579
  C      -2.801351     -2.138727     -0.535648
  C      -2.237134     -1.298086      0.435928
  C      -2.279639     -1.700460      1.775618
  C      -1.584374     -0.981637      2.871889
  O      -1.103307     -1.551500      3.839333
  C      -1.554991      0.565433      2.791985
  O      -1.740257      1.264574      1.845095
  Br     -1.214563      1.332258      4.596228
  N      -2.875554     -2.862387      2.122432
  C      -5.883218     -6.006058      4.241856
  C      -6.949665     -6.910256      4.481362
  C      -8.246499     -6.438678      4.383242
  C      -8.493255     -5.107061      4.024699
  C      -7.415013     -4.247722      3.801965
  C      -7.720605     -2.883764      3.311509
  O      -8.874242     -2.488544      3.133008
  C      -6.548596     -2.015368      3.001035
  O      -5.366266     -2.280648      3.202043
  Br     -7.003220     -0.305748      2.234871
  N      -6.136392     -4.682771      3.962004
  C      -2.367290     -5.078535      5.713501
  C      -1.496956     -5.638696      6.688731
  C      -2.000865     -5.901048      7.948234
  C      -3.349081     -5.631484      8.245853
  C      -4.139576     -5.015547      7.277037
  C      -5.572554     -4.758264      7.609166
  O      -6.219861     -5.516283      8.309085
  C      -6.197550     -3.434163      7.136539
  O      -5.582376     -2.428644      6.875675
  Br     -8.118616     -3.451980      7.152845
  N      -3.651865     -4.717848      6.051797
  H      -3.895013     -3.969036     -0.917594
  H      -2.764690     -1.837030     -1.583480
  H      -1.737140     -0.376898      0.149382
  H      -6.745144     -7.951534      4.724666
  H      -9.083219     -7.115285      4.562718
  H      -9.500442     -4.719713      3.888604
  H      -0.465297     -5.873018      6.427826
  H      -1.356841     -6.345840      8.707934
  H      -3.786381     -5.871484      9.212974
  N      -3.470982     -2.492809      4.765535
  N      -2.947855     -2.041888      5.982086
  H      -2.114115     -2.576059      6.293632
  H      -3.709181     -2.104903      6.701784
  H      -2.656903     -1.051949      5.887881
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.291733802313
  N      -4.051806     -4.677039      1.834541
  C      -4.200223     -5.948785      1.175966
  C      -2.882495     -6.778923      1.215086
  N      -2.434838     -7.169078      2.522379
  C      -3.245251     -8.068565      3.295138
  C      -3.912647     -7.403544      4.518782
  N      -4.569984     -6.176896      4.171000
  Mo     -4.035347     -4.004037      3.899029
  N      -2.197085     -4.865118      4.413230
  C      -1.089155     -5.280624      3.582479
  C      -1.170386     -6.739388      3.063077
  H      -0.134179     -5.166019      4.126672
  H      -1.046774     -4.584058      2.734001
  H      -0.919189     -7.425621      3.887916
  H      -0.363337     -6.845095      2.313432
  H      -4.623443     -8.112290      4.973509
  H      -3.138385     -7.223131      5.282886
  H      -4.021687     -8.490022      2.639401
  H      -2.642445     -8.918317      3.670748
  H      -4.477733     -5.825097      0.114476
  H      -5.011442     -6.518064      1.648074
  H      -2.084350     -6.195655      0.731977
  H      -3.065021     -7.668904      0.577985
  C      -3.436476     -3.652784      1.194791
  C      -3.382683     -3.334786     -0.183193
  C      -2.773237     -2.140816     -0.539412
  C      -2.230354     -1.288468      0.437300
  C      -2.281921     -1.691086      1.776275
  C      -1.608945     -0.965503      2.882304
  O      -1.084233     -1.535749      3.823893
  C      -1.635874      0.582128      2.833881
  O      -1.824287      1.290230      1.895909
  Br     -1.352364      1.330383      4.654167
  N      -2.862868     -2.857004      2.118685
  C      -5.887592     -6.001288      4.247412
  C      -6.948428     -6.911843      4.481694
  C      -8.248314     -6.445279      4.389333
  C      -8.498596     -5.113090      4.034326
  C      -7.423585     -4.250731      3.807091
  C      -7.736644     -2.895054      3.298896
  O      -8.891046     -2.505111      3.124568
  C      -6.566498     -2.027249      2.958073
  O      -5.386449     -2.275848      3.165088
  Br     -7.037587     -0.350493      2.122319
  N      -6.142272     -4.678212      3.968094
  C      -2.363812     -5.093678      5.718922
  C      -1.496444     -5.663838      6.689913
  C      -2.002978     -5.923306      7.950100
  C      -3.347902     -5.637705      8.250842
  C      -4.132620     -5.011015      7.284557
  C      -5.557586     -4.713690      7.618107
  O      -6.220686     -5.453238      8.323165
  C      -6.135477     -3.369316      7.159770
  O      -5.479920     -2.387079      6.904257
  Br     -8.056072     -3.306957      7.164773
  N      -3.643965     -4.719125      6.059676
  H      -3.849194     -3.979490     -0.927245
  H      -2.726973     -1.844065     -1.588502
  H      -1.737865     -0.361502      0.153616
  H      -6.737180     -7.953427      4.718843
  H      -9.082789     -7.124986      4.568591
  H      -9.507148     -4.728036      3.899366
  H      -0.466627     -5.905102      6.426887
  H      -1.362203     -6.371965      8.710660
  H      -3.783676     -5.871229      9.220541
  N      -3.488949     -2.461568      4.743443
  N      -2.932584     -2.085959      5.980954
  H      -2.120055     -2.668769      6.254272
  H      -3.693644     -2.168262      6.698971
  H      -2.620925     -1.100892      5.917921
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.294562180807
  N      -4.040323     -4.679174      1.837453
  C      -4.200686     -5.951063      1.180439
  C      -2.886007     -6.784556      1.213033
  N      -2.435971     -7.172157      2.520858
  C      -3.251098     -8.067211      3.295492
  C      -3.911517     -7.395956      4.518025
  N      -4.571617     -6.170482      4.172442
  Mo     -4.028705     -4.012046      3.900875
  N      -2.197881     -4.864693      4.407122
  C      -1.090158     -5.277678      3.575148
  C      -1.171832     -6.740224      3.062502
  H      -0.134278     -5.156930      4.116559
  H      -1.053352     -4.585860      2.722928
  H      -0.919882     -7.423038      3.889931
  H      -0.364982     -6.847012      2.312389
  H      -4.621278     -8.101585      4.980399
  H      -3.132490     -7.213824      5.276649
  H      -4.033309     -8.482097      2.642154
  H      -2.653854     -8.921842      3.669547
  H      -4.482635     -5.823819      0.120458
  H      -5.012528     -6.515707      1.656465
  H      -2.089338     -6.201404      0.726958
  H      -3.071703     -7.674933      0.577321
  C      -3.416717     -3.663301      1.194681
  C      -3.350586     -3.349087     -0.184390
  C      -2.749713     -2.150339     -0.540051
  C      -2.225742     -1.286928      0.441579
  C      -2.281589     -1.693108      1.778494
  C      -1.620201     -0.969398      2.894970
  O      -1.051509     -1.545305      3.804041
  C      -1.719615      0.574977      2.903055
  O      -1.920268      1.301142      1.983924
  Br     -1.523444      1.273440      4.755646
  N      -2.848799     -2.859924      2.118358
  C      -5.891311     -5.994274      4.250380
  C      -6.947896     -6.908449      4.480445
  C      -8.249555     -6.441603      4.395297
  C      -8.502014     -5.109619      4.044457
  C      -7.428941     -4.246191      3.810328
  C      -7.743901     -2.895439      3.288654
  O      -8.897521     -2.505438      3.124745
  C      -6.571310     -2.037829      2.912005
  O      -5.395380     -2.281982      3.126472
  Br     -7.039902     -0.394313      2.009336
  N      -6.147726     -4.672173      3.971035
  C      -2.362561     -5.102383      5.716533
  C      -1.498110     -5.682276      6.679641
  C      -2.006329     -5.941031      7.942453
  C      -3.347000     -5.646560      8.245912
  C      -4.129828     -5.009088      7.282829
  C      -5.551938     -4.694035      7.616131
  O      -6.228056     -5.434234      8.306774
  C      -6.098823     -3.329295      7.177879
  O      -5.412670     -2.353878      6.988793
  Br     -8.020504     -3.209592      7.198657
  N      -3.640848     -4.718128      6.061104
  H      -3.806218     -3.998446     -0.931582
  H      -2.696927     -1.858627     -1.590171
  H      -1.740937     -0.353976      0.162402
  H      -6.733558     -7.950731      4.711648
  H      -9.083149     -7.122128      4.576005
  H      -9.511374     -4.724731      3.913607
  H      -0.470434     -5.929037      6.413239
  H      -1.368034     -6.394432      8.702377
  H      -3.781348     -5.879801      9.216445
  N      -3.500983     -2.432171      4.721470
  N      -2.905147     -2.082097      5.954871
  H      -2.102082     -2.688151      6.203471
  H      -3.651334     -2.151082      6.688964
  H      -2.577471     -1.101778      5.887621
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.296926661815
  N      -4.031555     -4.680202      1.848132
  C      -4.203611     -5.951009      1.191186
  C      -2.891585     -6.787210      1.214615
  N      -2.437763     -7.172903      2.521499
  C      -3.257320     -8.064099      3.297868
  C      -3.912022     -7.388805      4.520030
  N      -4.573990     -6.163560      4.177168
  Mo     -4.023458     -4.023657      3.908429
  N      -2.200139     -4.862589      4.401326
  C      -1.092608     -5.273667      3.568908
  C      -1.174699     -6.739889      3.063177
  H      -0.136960     -5.146990      4.108425
  H      -1.060803     -4.587159      2.712892
  H      -0.923230     -7.418486      3.893623
  H      -0.368896     -6.849344      2.312748
  H      -4.621451     -8.090940      4.988461
  H      -3.129532     -7.206129      5.274262
  H      -4.044337     -8.471394      2.645986
  H      -2.665710     -8.923265      3.668854
  H      -4.492588     -5.816974      0.134109
  H      -5.014572     -6.511717      1.672098
  H      -2.097586     -6.203260      0.725405
  H      -3.079741     -7.677713      0.580952
  C      -3.402748     -3.670399      1.204664
  C      -3.328514     -3.354982     -0.174056
  C      -2.737029     -2.150501     -0.527146
  C      -2.226984     -1.280785      0.457469
  C      -2.281644     -1.695704      1.789939
  C      -1.622397     -0.976238      2.913706
  O      -1.002361     -1.551643      3.785854
  C      -1.792852      0.558846      2.969550
  O      -2.004259      1.297450      2.064892
  Br     -1.661195      1.207364      4.849551
  N      -2.837853     -2.864066      2.127682
  C      -5.894890     -5.988203      4.256821
  C      -6.948111     -6.905362      4.482100
  C      -8.250284     -6.436980      4.405912
  C      -8.505155     -5.105490      4.061806
  C      -7.433799     -4.240966      3.821438
  C      -7.750793     -2.893839      3.289510
  O      -8.902905     -2.500573      3.140088
  C      -6.576647     -2.048545      2.875182
  O      -5.404718     -2.290423      3.096538
  Br     -7.045490     -0.438639      1.914012
  N      -6.153860     -4.667184      3.979808
  C      -2.361994     -5.109559      5.713820
  C      -1.499619     -5.697183      6.668516
  C      -2.006569     -5.953950      7.934769
  C      -3.341237     -5.651290      8.243490
  C      -4.124251     -5.007828      7.282748
  C      -5.542396     -4.674577      7.616349
  O      -6.227046     -5.397164      8.314978
  C      -6.064768     -3.301991      7.160613
  O      -5.350800     -2.355349      6.936408
  Br     -7.988316     -3.163746      7.098721
  N      -3.637754     -4.718822      6.063291
  H      -3.775181     -4.005911     -0.924745
  H      -2.682159     -1.860290     -1.577048
  H      -1.750289     -0.341582      0.184409
  H      -6.732462     -7.948576      4.705726
  H      -9.082824     -7.118066      4.587497
  H      -9.515088     -4.720872      3.936602
  H      -0.474377     -5.948156      6.398638
  H      -1.368653     -6.410228      8.692728
  H      -3.772204     -5.881579      9.216018
  N      -3.516151     -2.418775      4.706819
  N      -2.878402     -2.080701      5.926096
  H      -2.079314     -2.699764      6.152771
  H      -3.598287     -2.128147      6.684987
  H      -2.535946     -1.104189      5.846011
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.298913450948
  N      -4.018794     -4.682003      1.854590
  C      -4.202527     -5.951573      1.198060
  C      -2.893970     -6.792485      1.216474
  N      -2.439283     -7.175864      2.523470
  C      -3.265821     -8.060904      3.301271
  C      -3.917571     -7.381430      4.522043
  N      -4.577198     -6.154302      4.178734
  Mo     -4.016296     -4.034391      3.909834
  N      -2.201180     -4.857215      4.392844
  C      -1.093560     -5.272867      3.562784
  C      -1.177934     -6.743321      3.066307
  H      -0.138914     -5.141912      4.101822
  H      -1.063282     -4.593494      2.701590
  H      -0.931006     -7.416465      3.901895
  H      -0.371465     -6.859613      2.318362
  H      -4.628071     -8.079306      4.994454
  H      -3.133764     -7.199316      5.274426
  H      -4.055477     -8.460294      2.648401
  H      -2.681818     -8.924800      3.671124
  H      -4.497563     -5.811492      0.143683
  H      -5.013539     -6.507104      1.683847
  H      -2.100456     -6.210228      0.724946
  H      -3.084294     -7.683851      0.586060
  C      -3.384242     -3.677381      1.211481
  C      -3.301616     -3.360302     -0.166256
  C      -2.717067     -2.150964     -0.515207
  C      -2.220851     -1.276021      0.470828
  C      -2.278095     -1.697563      1.799703
  C      -1.627546     -0.978936      2.933528
  O      -0.951468     -1.542404      3.770515
  C      -1.865848      0.543750      3.021503
  O      -2.075744      1.293138      2.126263
  Br     -1.786356      1.147701      4.923664
  N      -2.823874     -2.870145      2.134269
  C      -5.898033     -5.979011      4.256924
  C      -6.950818     -6.896851      4.477988
  C      -8.252074     -6.425767      4.406518
  C      -8.506955     -5.094991      4.065933
  C      -7.434989     -4.231155      3.821876
  C      -7.752679     -2.887342      3.280326
  O      -8.902705     -2.485600      3.148561
  C      -6.577597     -2.057557      2.828004
  O      -5.408546     -2.297388      3.056920
  Br     -7.051359     -0.483856      1.810890
  N      -6.157251     -4.658829      3.980284
  C      -2.362060     -5.108808      5.707206
  C      -1.500555     -5.701129      6.655889
  C      -2.003574     -5.953393      7.924963
  C      -3.333393     -5.645761      8.238012
  C      -4.118788     -5.000046      7.279798
  C      -5.539004     -4.675254      7.620485
  O      -6.212754     -5.397500      8.328337
  C      -6.074656     -3.301431      7.170120
  O      -5.368470     -2.346116      6.964939
  Br     -8.000111     -3.166837      7.195365
  N      -3.634792     -4.712014      6.059957
  H      -3.738938     -4.012190     -0.920903
  H      -2.658895     -1.861791     -1.564768
  H      -1.752460     -0.331433      0.203496
  H      -6.736883     -7.941074      4.696120
  H      -9.084682     -7.106245      4.587864
  H      -9.516702     -4.709951      3.943609
  H      -0.477819     -5.956867      6.383204
  H      -1.364788     -6.411783      8.680282
  H      -3.761794     -5.875699      9.211366
  N      -3.525802     -2.417475      4.684973
  N      -2.844336     -2.082175      5.880102
  H      -2.048287     -2.710806      6.085917
  H      -3.530980     -2.108346      6.665939
  H      -2.484712     -1.110297      5.781876
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.300349069788
  N      -4.002716     -4.684721      1.860952
  C      -4.198553     -5.951635      1.201018
  C      -2.895430     -6.800101      1.214391
  N      -2.441584     -7.186343      2.522074
  C      -3.276567     -8.066617      3.298593
  C      -3.925566     -7.386353      4.519381
  N      -4.580691     -6.154711      4.179412
  Mo     -4.006517     -4.048499      3.915258
  N      -2.194664     -4.859414      4.390086
  C      -1.089457     -5.284304      3.560268
  C      -1.180325     -6.757183      3.068333
  H      -0.134220     -5.154842      4.099069
  H      -1.057640     -4.608762      2.696020
  H      -0.940781     -7.428225      3.908235
  H      -0.370703     -6.881078      2.324506
  H      -4.637646     -8.082193      4.992987
  H      -3.140321     -7.207807      5.271640
  H      -4.068340     -8.456785      2.642108
  H      -2.700740     -8.937545      3.665908
  H      -4.498444     -5.804105      0.148640
  H      -5.010934     -6.502530      1.690001
  H      -2.099579     -6.220589      0.722564
  H      -3.089292     -7.690703      0.583409
  C      -3.362320     -3.683065      1.220907
  C      -3.271218     -3.362618     -0.156200
  C      -2.691028     -2.150749     -0.501646
  C      -2.211188     -1.269884      0.486172
  C      -2.278830     -1.690682      1.814700
  C      -1.653493     -0.950991      2.951972
  O      -0.939298     -1.483329      3.780705
  C      -1.937218      0.566652      3.015851
  O      -2.137096      1.298209      2.103535
  Br     -1.957177      1.194703      4.917936
  N      -2.809034     -2.872770      2.146966
  C      -5.901371     -5.976789      4.255303
  C      -6.957837     -6.892645      4.471500
  C      -8.257997     -6.413902      4.409951
  C      -8.509742     -5.079691      4.079938
  C      -7.433815     -4.219647      3.833720
  C      -7.749433     -2.873345      3.294654
  O      -8.897480     -2.456759      3.193100
  C      -6.574229     -2.062982      2.798421
  O      -5.405827     -2.303731      3.028765
  Br     -7.054338     -0.525058      1.731449
  N      -6.158198     -4.654613      3.985645
  C      -2.357689     -5.118061      5.705069
  C      -1.498809     -5.723192      6.647544
  C      -1.998948     -5.974811      7.918790
  C      -3.324145     -5.655277      8.237929
  C      -4.106949     -4.997500      7.284171
  C      -5.522243     -4.659438      7.635439
  O      -6.206256     -5.383929      8.329158
  C      -6.056114     -3.280266      7.176762
  O      -5.350304     -2.324944      6.986100
  Br     -7.983072     -3.162861      7.162127
  N      -3.625501     -4.711174      6.062613
  H      -3.698546     -4.016808     -0.915483
  H      -2.627192     -1.863285     -1.552051
  H      -1.752982     -0.318828      0.223044
  H      -6.748851     -7.940400      4.679880
  H      -9.093021     -7.092653      4.590470
  H      -9.519026     -4.689649      3.965829
  H      -0.478826     -5.987987      6.370924
  H      -1.360748     -6.442899      8.669498
  H      -3.751686     -5.882869      9.212677
  N      -3.536041     -2.423577      4.689294
  N      -2.831591     -2.087916      5.867761
  H      -2.031715     -2.718923      6.056907
  H      -3.494788     -2.115140      6.671907
  H      -2.460810     -1.115006      5.771121
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.301482165474
  N      -3.987625     -4.688735      1.861511
  C      -4.192651     -5.952853      1.198085
  C      -2.894499     -6.808500      1.213640
  N      -2.446087     -7.196637      2.523501
  C      -3.288990     -8.071203      3.298373
  C      -3.935706     -7.390139      4.519544
  N      -4.584064     -6.153493      4.179732
  Mo     -3.998597     -4.058458      3.913205
  N      -2.187842     -4.854720      4.384271
  C      -1.085943     -5.294486      3.555854
  C      -1.185364     -6.770347      3.073106
  H      -0.129641     -5.167909      4.093364
  H      -1.051227     -4.624441      2.687157
  H      -0.954713     -7.437296      3.918969
  H      -0.371614     -6.904137      2.335398
  H      -4.648424     -8.084790      4.993224
  H      -3.149700     -7.213929      5.272252
  H      -4.081367     -8.454445      2.638363
  H      -2.720708     -8.947640      3.665187
  H      -4.493383     -5.802005      0.146506
  H      -5.007638     -6.499128      1.688346
  H      -2.093761     -6.234205      0.723512
  H      -3.090582     -7.699113      0.583107
  C      -3.343612     -3.687908      1.222457
  C      -3.245219     -3.365648     -0.153539
  C      -2.667635     -2.152113     -0.494517
  C      -2.200110     -1.267926      0.494799
  C      -2.275723     -1.687105      1.823999
  C      -1.660739     -0.938108      2.961620
  O      -0.930247     -1.453309      3.789911
  C      -2.015176      0.563238      3.048138
  O      -2.200372      1.314847      2.148409
  Br     -2.109272      1.147252      4.964042
  N      -2.796213     -2.876811      2.152039
  C      -5.905668     -5.972181      4.250821
  C      -6.966077     -6.885144      4.464719
  C      -8.264876     -6.401312      4.409857
  C      -8.512643     -5.064052      4.086368
  C      -7.432396     -4.209276      3.837940
  C      -7.746151     -2.861588      3.301256
  O      -8.890115     -2.426336      3.233078
  C      -6.574273     -2.073592      2.758978
  O      -5.405361     -2.309933      2.988387
  Br     -7.069721     -0.579415      1.636539
  N      -6.158004     -4.648951      3.983859
  C      -2.350891     -5.117534      5.699296
  C      -1.492460     -5.734183      6.636831
  C      -1.987757     -5.986116      7.908738
  C      -3.311049     -5.658680      8.233055
  C      -4.091989     -4.993115      7.284028
  C      -5.503488     -4.651553      7.644029
  O      -6.184982     -5.373219      8.343119
  C      -6.028133     -3.258698      7.213322
  O      -5.320333     -2.305270      7.025295
  Br     -7.953458     -3.144028      7.172336
  N      -3.613460     -4.704127      6.059631
  H      -3.664282     -4.021226     -0.916600
  H      -2.596866     -1.865602     -1.545083
  H      -1.746219     -0.314885      0.233394
  H      -6.761932     -7.935257      4.666771
  H      -9.101773     -7.078016      4.590278
  H      -9.520952     -4.669558      3.978690
  H      -0.475571     -6.006940      6.355866
  H      -1.349370     -6.462989      8.653959
  H      -3.738219     -5.885741      9.208177
  N      -3.554283     -2.424978      4.686140
  N      -2.835567     -2.072243      5.847283
  H      -2.027516     -2.697178      6.024978
  H      -3.480503     -2.100879      6.665941
  H      -2.463942     -1.100130      5.740840
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.302509776138
  N      -3.974402     -4.687980      1.865153
  C      -4.185093     -5.946857      1.193783
  C      -2.891926     -6.809929      1.215319
  N      -2.453422     -7.204172      2.527186
  C      -3.303877     -8.075473      3.296591
  C      -3.950512     -7.398711      4.520601
  N      -4.590519     -6.155941      4.183001
  Mo     -3.994273     -4.067575      3.917433
  N      -2.180761     -4.850853      4.387059
  C      -1.083649     -5.305988      3.558314
  C      -1.193641     -6.782579      3.081895
  H      -0.125753     -5.186295      4.094059
  H      -1.045000     -4.638516      2.687393
  H      -0.973151     -7.447359      3.932130
  H      -0.374904     -6.925272      2.351521
  H      -4.663116     -8.095231      4.990275
  H      -3.165057     -7.226020      5.275472
  H      -4.095032     -8.451700      2.631318
  H      -2.742532     -8.957412      3.661546
  H      -4.482780     -5.792634      0.142227
  H      -5.003910     -6.490520      1.681141
  H      -2.083677     -6.241504      0.731214
  H      -3.089056     -7.698812      0.582681
  C      -3.327673     -3.684765      1.230375
  C      -3.219778     -3.359876     -0.143664
  C      -2.642189     -2.146656     -0.479492
  C      -2.189479     -1.260743      0.511232
  C      -2.279212     -1.673192      1.842379
  C      -1.678956     -0.899927      2.969878
  O      -0.948764     -1.385016      3.817917
  C      -2.022652      0.605686      2.992753
  O      -2.164842      1.336531      2.067430
  Br     -2.142056      1.265798      4.881994
  N      -2.789466     -2.873099      2.166328
  C      -5.913187     -5.969731      4.247994
  C      -6.978216     -6.879400      4.458004
  C      -8.275024     -6.392163      4.409841
  C      -8.518043     -5.050593      4.095928
  C      -7.433334     -4.201221      3.848835
  C      -7.746307     -2.850753      3.320412
  O      -8.883789     -2.393926      3.290720
  C      -6.582506     -2.084276      2.730930
  O      -5.411814     -2.309327      2.954507
  Br     -7.106964     -0.638902      1.554827
  N      -6.159429     -4.644286      3.986210
  C      -2.343524     -5.120817      5.699947
  C      -1.483949     -5.750576      6.632313
  C      -1.972314     -6.006047      7.902904
  C      -3.295940     -5.674663      8.233011
  C      -4.076223     -5.005914      7.289368
  C      -5.485414     -4.669233      7.655012
  O      -6.156780     -5.383306      8.373255
  C      -6.016080     -3.282338      7.225061
  O      -5.319989     -2.322363      7.019517
  Br     -7.939324     -3.180182      7.203904
  N      -3.600438     -4.705960      6.062737
  H      -3.628788     -4.016996     -0.910667
  H      -2.560571     -1.860956     -1.529524
  H      -1.739257     -0.306530      0.250218
  H      -6.778928     -7.931919      4.651842
  H      -9.113409     -7.067279      4.587938
  H      -9.525028     -4.651620      3.995320
  H      -0.470122     -6.028725      6.346164
  H      -1.332340     -6.490904      8.641287
  H      -3.722782     -5.904247      9.207519
  N      -3.583631     -2.438070      4.698575
  N      -2.862779     -2.074157      5.850772
  H      -2.044192     -2.689720      6.015944
  H      -3.496968     -2.114256      6.679087
  H      -2.496233     -1.102176      5.741525
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.303583332192
  N      -3.961774     -4.688869      1.861749
  C      -4.177736     -5.945417      1.187109
  C      -2.890867     -6.816552      1.215960
  N      -2.460503     -7.211790      2.530995
  C      -3.315948     -8.079002      3.299335
  C      -3.960674     -7.401359      4.523745
  N      -4.595304     -6.155663      4.187052
  Mo     -3.987766     -4.070626      3.915312
  N      -2.166953     -4.844793      4.384435
  C      -1.077896     -5.315721      3.552952
  C      -1.199762     -6.793821      3.087120
  H      -0.116741     -5.201792      4.084366
  H      -1.037083     -4.652536      2.678631
  H      -0.987063     -7.454072      3.943079
  H      -0.377752     -6.947615      2.362084
  H      -4.673722     -8.097889      4.993159
  H      -3.174375     -7.228982      5.278358
  H      -4.107794     -8.452280      2.632893
  H      -2.759154     -8.964428      3.664515
  H      -4.471424     -5.791263      0.134464
  H      -5.000890     -6.484613      1.672662
  H      -2.075588     -6.255384      0.735016
  H      -3.090479     -7.705449      0.583557
  C      -3.314509     -3.684223      1.229069
  C      -3.200767     -3.359581     -0.144336
  C      -2.624702     -2.144127     -0.475441
  C      -2.180694     -1.258570      0.520678
  C      -2.275502     -1.671969      1.852231
  C      -1.681788     -0.899133      2.978828
  O      -0.956556     -1.381090      3.832532
  C      -2.016036      0.608251      2.997871
  O      -2.169944      1.341191      2.075955
  Br     -2.274217      1.238250      4.882544
  N      -2.780954     -2.873999      2.169905
  C      -5.917701     -5.962660      4.247728
  C      -6.986911     -6.867222      4.458763
  C      -8.281866     -6.375096      4.415886
  C      -8.519666     -5.030080      4.107981
  C      -7.431151     -4.186660      3.859005
  C      -7.741172     -2.832895      3.337812
  O      -8.870083     -2.355717      3.347335
  C      -6.586288     -2.089394      2.699852
  O      -5.413895     -2.304765      2.913810
  Br     -7.134998     -0.693926      1.472787
  N      -6.158137     -4.635216      3.986642
  C      -2.328751     -5.118165      5.697397
  C      -1.467871     -5.758049      6.623986
  C      -1.951067     -6.017572      7.894606
  C      -3.274473     -5.682750      8.229866
  C      -4.054381     -5.008952      7.291463
  C      -5.462041     -4.672243      7.659102
  O      -6.140890     -5.396946      8.360254
  C      -5.999554     -3.291516      7.223619
  O      -5.313470     -2.317411      7.049778
  Br     -7.923078     -3.203201      7.187830
  N      -3.581176     -4.701002      6.064641
  H      -3.604714     -4.017810     -0.913377
  H      -2.536678     -1.856137     -1.524468
  H      -1.731756     -0.302520      0.262194
  H      -6.792029     -7.921546      4.648736
  H      -9.122434     -7.047497      4.594620
  H      -9.525348     -4.625969      4.014280
  H      -0.457404     -6.042097      6.331175
  H      -1.310166     -6.509297      8.627775
  H      -3.700706     -5.915176      9.204130
  N      -3.611877     -2.441286      4.703891
  N      -2.897358     -2.051795      5.849225
  H      -2.063657     -2.650017      6.010008
  H      -3.523769     -2.102669      6.685496
  H      -2.545296     -1.075954      5.733471
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.304872439359
  N      -3.952374     -4.692091      1.856023
  C      -4.171183     -5.948671      1.181242
  C      -2.889553     -6.825311      1.217367
  N      -2.465511     -7.216130      2.536457
  C      -3.322997     -8.080996      3.305901
  C      -3.967204     -7.399701      4.528118
  N      -4.601450     -6.154933      4.191225
  Mo     -3.986143     -4.072120      3.910113
  N      -2.154612     -4.834791      4.378506
  C      -1.073755     -5.317475      3.543422
  C      -1.203894     -6.798638      3.092294
  H      -0.108948     -5.204924      4.069271
  H      -1.033745     -4.660561      2.664482
  H      -0.996312     -7.451246      3.955605
  H      -0.379473     -6.963735      2.371353
  H      -4.680974     -8.095674      4.999128
  H      -3.180359     -7.224085      5.281425
  H      -4.116130     -8.454967      2.640769
  H      -2.767797     -8.967482      3.672751
  H      -4.460101     -5.795952      0.126824
  H      -4.998285     -6.483734      1.665085
  H      -2.069404     -6.269573      0.737712
  H      -3.090412     -7.715812      0.586859
  C      -3.305970     -3.686685      1.225656
  C      -3.185920     -3.365030     -0.148185
  C      -2.614049     -2.145386     -0.476979
  C      -2.181059     -1.257664      0.526026
  C      -2.279806     -1.673729      1.857235
  C      -1.697024     -0.906599      2.988162
  O      -1.000761     -1.401352      3.858103
  C      -2.001456      0.606642      3.009537
  O      -2.079589      1.361765      2.096624
  Br     -2.252071      1.232925      4.897096
  N      -2.779361     -2.874535      2.170427
  C      -5.922801     -5.956540      4.247500
  C      -6.993493     -6.857726      4.460663
  C      -8.287970     -6.362596      4.420335
  C      -8.523209     -5.015727      4.116196
  C      -7.433584     -4.175186      3.864703
  C      -7.741821     -2.818206      3.349364
  O      -8.860649     -2.323842      3.398398
  C      -6.597818     -2.097706      2.660498
  O      -5.423782     -2.301686      2.864108
  Br     -7.169693     -0.755590      1.382828
  N      -6.160902     -4.627634      3.983724
  C      -2.314694     -5.111969      5.693604
  C      -1.450716     -5.758230      6.611432
  C      -1.929150     -6.025840      7.883346
  C      -3.252095     -5.694718      8.223552
  C      -4.036104     -5.014705      7.292515
  C      -5.447303     -4.691218      7.662464
  O      -6.127404     -5.442891      8.333405
  C      -5.999461     -3.308085      7.254802
  O      -5.323893     -2.318852      7.134691
  Br     -7.925872     -3.236126      7.186848
  N      -3.565421     -4.695900      6.067961
  H      -3.584214     -4.026585     -0.917860
  H      -2.520902     -1.855571     -1.525205
  H      -1.735993     -0.297523      0.271187
  H      -6.799906     -7.912933      4.649731
  H      -9.129954     -7.033540      4.600083
  H      -9.528571     -4.608555      4.027939
  H      -0.443128     -6.044547      6.309673
  H      -1.286467     -6.522922      8.611826
  H      -3.676230     -5.936385      9.196891
  N      -3.649554     -2.438225      4.704442
  N      -2.944051     -2.012603      5.842929
  H      -2.094015     -2.588654      6.005073
  H      -3.563272     -2.069573      6.685832
  H      -2.612956     -1.029287      5.714570
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.306210362647
  N      -3.943090     -4.691909      1.853461
  C      -4.165217     -5.947656      1.178906
  C      -2.888793     -6.829980      1.222760
  N      -2.472181     -7.215363      2.545220
  C      -3.331945     -8.078104      3.314341
  C      -3.976922     -7.393244      4.534305
  N      -4.609616     -6.149114      4.196119
  Mo     -3.985131     -4.072033      3.907003
  N      -2.145868     -4.824746      4.374788
  C      -1.072575     -5.316355      3.536484
  C      -1.210230     -6.800765      3.100655
  H      -0.104497     -5.204204      4.056233
  H      -1.034039     -4.666391      2.652850
  H      -1.007717     -7.445087      3.970838
  H      -0.385080     -6.977463      2.383204
  H      -4.693008     -8.087427      5.004680
  H      -3.191166     -7.216172      5.287555
  H      -4.126033     -8.451207      2.650246
  H      -2.779370     -8.965226      3.682441
  H      -4.447873     -5.794990      0.122951
  H      -4.997324     -6.477938      1.659478
  H      -2.064225     -6.279564      0.744809
  H      -3.091025     -7.721588      0.594970
  C      -3.295536     -3.686377      1.227423
  C      -3.167064     -3.367282     -0.146201
  C      -2.598507     -2.145213     -0.475416
  C      -2.174616     -1.255363      0.529971
  C      -2.276379     -1.672102      1.860333
  C      -1.696979     -0.905065      2.989251
  O      -1.043797     -1.412831      3.884634
  C      -1.952389      0.614642      2.995233
  O      -1.971025      1.370900      2.080806
  Br     -2.258941      1.251086      4.873467
  N      -2.775786     -2.871810      2.174830
  C      -5.929487     -5.944299      4.245855
  C      -7.001141     -6.843153      4.458019
  C      -8.294637     -6.347254      4.415818
  C      -8.526967     -5.000265      4.113643
  C      -7.437047     -4.161214      3.862426
  C      -7.745318     -2.802643      3.349557
  O      -8.852219     -2.292418      3.433229
  C      -6.613756     -2.103682      2.612313
  O      -5.438553     -2.291111      2.806615
  Br     -7.216519     -0.816788      1.287298
  N      -6.164691     -4.614579      3.977103
  C      -2.302023     -5.108785      5.691514
  C      -1.433307     -5.758991      6.598059
  C      -1.904492     -6.034677      7.871727
  C      -3.225208     -5.710961      8.218668
  C      -4.018233     -5.028732      7.296372
  C      -5.435317     -4.731681      7.673444
  O      -6.088500     -5.498900      8.354392
  C      -6.012980     -3.350162      7.313001
  O      -5.348167     -2.352768      7.190125
  Br     -7.942877     -3.288677      7.281200
  N      -3.551178     -4.696257      6.074594
  H      -3.559512     -4.031755     -0.915562
  H      -2.500481     -1.855922     -1.522661
  H      -1.731616     -0.293703      0.276846
  H      -6.807645     -7.897949      4.647477
  H      -9.137673     -7.016772      4.593605
  H      -9.531592     -4.591484      4.026564
  H      -0.429138     -6.044447      6.285875
  H      -1.258700     -6.534270      8.595121
  H      -3.643561     -5.964336      9.191312
  N      -3.689374     -2.436004      4.701426
  N      -2.988893     -1.986089      5.837020
  H      -2.129618     -2.544841      5.997507
  H      -3.602820     -2.047250      6.681991
  H      -2.677547     -0.997367      5.695558
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.307531359325
  N      -3.936244     -4.690722      1.855279
  C      -4.162042     -5.944893      1.180807
  C      -2.890332     -6.832696      1.230808
  N      -2.479807     -7.212466      2.555627
  C      -3.341750     -8.073813      3.323740
  C      -3.988485     -7.387484      4.542545
  N      -4.618478     -6.142334      4.203310
  Mo     -3.983921     -4.073166      3.908072
  N      -2.138528     -4.817372      4.374169
  C      -1.072381     -5.315243      3.532298
  C      -1.216842     -6.802719      3.109254
  H      -0.100822     -5.203005      4.045118
  H      -1.036537     -4.671479      2.644381
  H      -1.018458     -7.439820      3.984989
  H      -0.392588     -6.990345      2.394093
  H      -4.707295     -8.079986      5.010218
  H      -3.204696     -7.211672      5.297265
  H      -4.136156     -8.444524      2.659371
  H      -2.792224     -8.961771      3.691912
  H      -4.439652     -5.790775      0.123956
  H      -4.998847     -6.470462      1.658322
  H      -2.062458     -6.287167      0.753563
  H      -3.094327     -7.725241      0.606108
  C      -3.287161     -3.683827      1.235298
  C      -3.151132     -3.365533     -0.137554
  C      -2.585167     -2.142884     -0.468251
  C      -2.166308     -1.251727      0.535386
  C      -2.269075     -1.667296      1.865328
  C      -1.685737     -0.896864      2.989163
  O      -1.076187     -1.412862      3.912015
  C      -1.901539      0.625317      2.976944
  O      -1.857542      1.378624      2.061070
  Br     -2.253475      1.277225      4.845858
  N      -2.773051     -2.867567      2.184428
  C      -5.936628     -5.930763      4.246571
  C      -7.010567     -6.827572      4.456923
  C      -8.302292     -6.330788      4.414119
  C      -8.531086     -4.983726      4.114805
  C      -7.440286     -4.146885      3.862957
  C      -7.751151     -2.787048      3.352421
  O      -8.845326     -2.261639      3.470389
  C      -6.635690     -2.106251      2.567687
  O      -5.458407     -2.274304      2.749421
  Br     -7.281892     -0.874361      1.204498
  N      -6.168583     -4.600635      3.973145
  C      -2.287807     -5.109821      5.691032
  C      -1.412744     -5.762095      6.586315
  C      -1.874723     -6.043957      7.862613
  C      -3.191594     -5.725960      8.219269
  C      -3.994316     -5.044208      7.304310
  C      -5.413041     -4.762842      7.689842
  O      -6.048198     -5.537795      8.380618
  C      -6.021127     -3.403038      7.316794
  O      -5.375593     -2.395070      7.168561
  Br     -7.951414     -3.372421      7.321425
  N      -3.533900     -4.701469      6.084589
  H      -3.538440     -4.032223     -0.906549
  H      -2.483884     -1.855426     -1.514961
  H      -1.723499     -0.291037      0.282203
  H      -6.817512     -7.881799      4.646450
  H      -9.146558     -6.998386      4.589702
  H      -9.534605     -4.572961      4.029007
  H      -0.411988     -6.045498      6.263804
  H      -1.224182     -6.543591      8.580821
  H      -3.601123     -5.986381      9.193374
  N      -3.730555     -2.439862      4.700720
  N      -3.038083     -1.970893      5.836491
  H      -2.171067     -2.512133      5.996400
  H      -3.649707     -2.039014      6.679367
  H      -2.747919     -0.977722      5.685658
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.308876420477
  N      -3.929426     -4.691700      1.858535
  C      -4.159986     -5.944346      1.184039
  C      -2.893012     -6.837880      1.238996
  N      -2.487339     -7.210421      2.566698
  C      -3.352747     -8.070555      3.333508
  C      -4.002612     -7.383540      4.550627
  N      -4.627672     -6.135260      4.209670
  Mo     -3.980926     -4.076308      3.908930
  N      -2.131596     -4.812733      4.373565
  C      -1.071076     -5.315731      3.529370
  C      -1.221867     -6.806923      3.117662
  H      -0.096021     -5.202055      4.035386
  H      -1.038434     -4.678693      2.636473
  H      -1.027898     -7.437353      3.998970
  H      -0.398823     -7.006020      2.404552
  H      -4.725963     -8.073750      5.013877
  H      -3.221951     -7.211622      5.309128
  H      -4.146578     -8.437895      2.666667
  H      -2.806943     -8.960090      3.702007
  H      -4.433740     -5.787403      0.126510
  H      -5.001465     -6.464440      1.659235
  H      -2.062762     -6.297035      0.760550
  H      -3.099172     -7.732243      0.618001
  C      -3.277418     -3.683313      1.245811
  C      -3.133512     -3.365781     -0.126709
  C      -2.568958     -2.144225     -0.458984
  C      -2.153813     -1.251525      0.542632
  C      -2.260397     -1.664121      1.873008
  C      -1.683990     -0.887945      2.997896
  O      -1.102185     -1.405382      3.941242
  C      -1.854572      0.636232      2.954892
  O      -1.754627      1.374421      2.030877
  Br     -2.279754      1.319231      4.802519
  N      -2.769628     -2.864936      2.197150
  C      -5.943938     -5.916613      4.245194
  C      -7.022949     -6.810214      4.453311
  C      -8.312314     -6.309825      4.408657
  C      -8.535571     -4.961765      4.111519
  C      -7.441390     -4.129392      3.859629
  C      -7.754070     -2.766941      3.353325
  O      -8.834832     -2.226198      3.507091
  C      -6.656938     -2.101387      2.523452
  O      -5.476707     -2.252732      2.689826
  Br     -7.351194     -0.920668      1.133250
  N      -6.171485     -4.586213      3.966526
  C      -2.272129     -5.112476      5.689992
  C      -1.388871     -5.765177      6.574504
  C      -1.841241     -6.054350      7.853987
  C      -3.155207     -5.744834      8.220831
  C      -3.968077     -5.062255      7.312666
  C      -5.389565     -4.804855      7.704670
  O      -6.004383     -5.593765      8.399197
  C      -6.025743     -3.457871      7.337468
  O      -5.401164     -2.438606      7.176903
  Br     -7.954286     -3.471658      7.347023
  N      -3.515498     -4.709157      6.095603
  H      -3.515226     -4.035315     -0.896063
  H      -2.464834     -1.859832     -1.506236
  H      -1.711044     -0.291563      0.290221
  H      -6.832498     -7.864470      4.644189
  H      -9.159457     -6.974177      4.581983
  H      -9.537356     -4.546831      4.026406
  H      -0.390677     -6.045600      6.242284
  H      -1.184742     -6.554672      8.566147
  H      -3.556413     -6.014646      9.195683
  N      -3.765714     -2.443680      4.701445
  N      -3.085965     -1.943222      5.832266
  H      -2.208553     -2.462164      5.999085
  H      -3.698024     -2.015471      6.672082
  H      -2.819812     -0.946187      5.668274
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.310238003147
  N      -3.921882     -4.693870      1.861755
  C      -4.158525     -5.944331      1.185805
  C      -2.896550     -6.844364      1.245518
  N      -2.495840     -7.209942      2.576848
  C      -3.366134     -8.068539      3.341525
  C      -4.018439     -7.381880      4.557485
  N      -4.635143     -6.128343      4.214888
  Mo     -3.974265     -4.080824      3.909239
  N      -2.123553     -4.811574      4.373226
  C      -1.067647     -5.320362      3.527066
  C      -1.226316     -6.814736      3.124975
  H      -0.088872     -5.205641      4.026057
  H      -1.038190     -4.690539      2.628727
  H      -1.037554     -7.440238      4.011133
  H      -0.404641     -7.025235      2.413535
  H      -4.747653     -8.069643      5.014968
  H      -3.241321     -7.216351      5.321292
  H      -4.158968     -8.431327      2.670645
  H      -2.824742     -8.960862      3.710272
  H      -4.428965     -5.784147      0.127634
  H      -5.004855     -6.458495      1.658936
  H      -2.063705     -6.308839      0.765159
  H      -3.105447     -7.741029      0.628243
  C      -3.266132     -3.684473      1.255251
  C      -3.115135     -3.367822     -0.117343
  C      -2.549960     -2.148883     -0.451072
  C      -2.137297     -1.254990      0.549008
  C      -2.249438     -1.663315      1.880156
  C      -1.683852     -0.880273      3.006794
  O      -1.126605     -1.394111      3.969417
  C      -1.836296      0.642511      2.940939
  O      -1.689364      1.370982      2.015213
  Br     -2.344973      1.343736      4.764436
  N      -2.764289     -2.863978      2.208952
  C      -5.950253     -5.902419      4.241397
  C      -7.036120     -6.791703      4.446443
  C      -8.322874     -6.285970      4.398363
  C      -8.539108     -4.935491      4.102839
  C      -7.439212     -4.109632      3.852676
  C      -7.752005     -2.743528      3.352326
  O      -8.818931     -2.187855      3.542410
  C      -6.675998     -2.089846      2.479420
  O      -5.492897     -2.225490      2.626818
  Br     -7.422542     -0.954767      1.074477
  N      -6.171963     -4.571815      3.957369
  C      -2.253859     -5.115880      5.689063
  C      -1.361362     -5.768434      6.564633
  C      -1.802817     -6.061757      7.848011
  C      -3.114542     -5.758388      8.226874
  C      -3.937136     -5.075628      7.324632
  C      -5.359074     -4.836236      7.725453
  O      -5.957733     -5.635130      8.423097
  C      -6.023019     -3.503952      7.347916
  O      -5.422531     -2.473708      7.171181
  Br     -7.947960     -3.565371      7.373600
  N      -3.493996     -4.715769      6.107637
  H      -3.492471     -4.039869     -0.887420
  H      -2.442905     -1.868165     -1.499536
  H      -1.692135     -0.295843      0.297640
  H      -6.850087     -7.846687      4.639405
  H      -9.174039     -6.946400      4.569064
  H      -9.538664     -4.514676      4.017649
  H      -0.365179     -6.046963      6.224050
  H      -1.138604     -6.561908      8.553695
  H      -3.507028     -6.034054      9.203758
  N      -3.793939     -2.447660      4.701946
  N      -3.133435     -1.920580      5.832069
  H      -2.244318     -2.416986      6.007960
  H      -3.751781     -2.007486      6.666758
  H      -2.891667     -0.918348      5.665326
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.311631459139
  N      -3.915959     -4.697622      1.865426
  C      -4.158600     -5.945708      1.186948
  C      -2.901050     -6.851420      1.252043
  N      -2.505346     -7.209124      2.587692
  C      -3.380062     -8.066197      3.350446
  C      -4.034286     -7.379859      4.565230
  N      -4.640868     -6.120642      4.220040
  Mo     -3.966028     -4.086563      3.908252
  N      -2.116764     -4.811005      4.371973
  C      -1.063953     -5.325496      3.524551
  C      -1.231151     -6.822422      3.132168
  H      -0.081900     -5.209005      4.016573
  H      -1.038381     -4.703914      2.620231
  H      -1.047635     -7.443769      4.022592
  H      -0.411266     -7.043719      2.421892
  H      -4.769603     -8.064955      5.016842
  H      -3.261120     -7.220525      5.334909
  H      -4.171400     -8.425310      2.675553
  H      -2.842388     -8.961000      3.719881
  H      -4.426114     -5.782960      0.128334
  H      -5.009262     -6.454462      1.658315
  H      -2.065810     -6.321416      0.769425
  H      -3.111967     -7.751187      0.639351
  C      -3.257336     -3.687571      1.262756
  C      -3.100944     -3.372345     -0.109877
  C      -2.533517     -2.155579     -0.443108
  C      -2.122621     -1.261580      0.558055
  C      -2.241401     -1.666654      1.889658
  C      -1.686019     -0.882689      3.021637
  O      -1.141447     -1.393295      3.993539
  C      -1.826126      0.639248      2.940872
  O      -1.640845      1.362679      2.018145
  Br     -2.404045      1.351194      4.740903
  N      -2.761082     -2.865873      2.219243
  C      -5.956197     -5.888764      4.235668
  C      -7.048822     -6.773074      4.436969
  C      -8.332816     -6.261857      4.383014
  C      -8.541981     -4.908675      4.087870
  C      -7.435564     -4.090258      3.840584
  C      -7.747041     -2.719996      3.347441
  O      -8.799107     -2.150628      3.575312
  C      -6.695208     -2.073424      2.434972
  O      -5.509646     -2.193898      2.559807
  Br     -7.495223     -0.976016      1.027572
  N      -6.171640     -4.558680      3.944727
  C      -2.235008     -5.116520      5.687698
  C      -1.331669     -5.766911      6.555582
  C      -1.760510     -6.062447      7.842912
  C      -3.071133     -5.766386      8.234529
  C      -3.903990     -5.085823      7.338224
  C      -5.326768     -4.867480      7.746621
  O      -5.910222     -5.676385      8.445063
  C      -6.018769     -3.548213      7.360283
  O      -5.445276     -2.505091      7.174752
  Br     -7.940067     -3.662134      7.391542
  N      -3.472039     -4.720089      6.119350
  H      -3.475014     -4.045809     -0.880946
  H      -2.423055     -1.877466     -1.492319
  H      -1.672791     -0.303577      0.309266
  H      -6.868335     -7.828706      4.633389
  H      -9.187977     -6.918321      4.550833
  H      -9.539058     -4.481996      4.001617
  H      -0.337056     -6.043216      6.207929
  H      -1.086559     -6.560614      8.541259
  H      -3.454883     -6.047111      9.213484
  N      -3.816100     -2.449406      4.697082
  N      -3.179918     -1.894830      5.826701
  H      -2.279240     -2.367165      6.015249
  H      -3.807436     -1.996194      6.655247
  H      -2.962315     -0.888218      5.655908
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.313024928710
  N      -3.909630     -4.702474      1.868571
  C      -4.158496     -5.947948      1.186529
  C      -2.905847     -6.859543      1.257206
  N      -2.515799     -7.210015      2.597409
  C      -3.394263     -8.065341      3.358684
  C      -4.049630     -7.378037      4.571984
  N      -4.645624     -6.113540      4.224552
  Mo     -3.954963     -4.093588      3.906572
  N      -2.108469     -4.813186      4.370364
  C      -1.058828     -5.334156      3.521260
  C      -1.236527     -6.832242      3.138107
  H      -0.073852     -5.217196      4.006979
  H      -1.036948     -4.720009      2.611697
  H      -1.058406     -7.450533      4.032009
  H      -0.418608     -7.063942      2.428514
  H      -4.790985     -8.060207      5.018510
  H      -3.280001     -7.223645      5.346711
  H      -4.184483     -8.422188      2.681040
  H      -2.859663     -8.962279      3.729115
  H      -4.422963     -5.783125      0.127532
  H      -5.013250     -6.451978      1.656002
  H      -2.067316     -6.335883      0.773118
  H      -3.118787     -7.762342      0.649064
  C      -3.248743     -3.692915      1.267114
  C      -3.088284     -3.379738     -0.105370
  C      -2.517194     -2.164057     -0.436812
  C      -2.109100     -1.270631      0.567416
  C      -2.235247     -1.673163      1.899266
  C      -1.690643     -0.887030      3.034194
  O      -1.161458     -1.391030      4.016508
  C      -1.830904      0.635165      2.942530
  O      -1.611083      1.357830      2.027023
  Br     -2.482148      1.353370      4.714214
  N      -2.757573     -2.870869      2.226851
  C      -5.961763     -5.875753      4.227467
  C      -7.060676     -6.753793      4.423597
  C      -8.341718     -6.236219      4.361637
  C      -8.543080     -4.880186      4.067223
  C      -7.429600     -4.069691      3.825066
  C      -7.735729     -2.693443      3.342276
  O      -8.771151     -2.110915      3.608734
  C      -6.709834     -2.051907      2.392928
  O      -5.522188     -2.158845      2.491905
  Br     -7.559462     -0.983580      0.991544
  N      -6.169667     -4.546130      3.929484
  C      -2.215696     -5.117021      5.687157
  C      -1.301557     -5.764645      6.547947
  C      -1.716474     -6.060082      7.839320
  C      -3.025762     -5.769222      8.243946
  C      -3.868788     -5.092289      7.354430
  C      -5.292100     -4.893764      7.771567
  O      -5.859250     -5.708150      8.475723
  C      -6.015337     -3.589493      7.375130
  O      -5.471357     -2.533420      7.179129
  Br     -7.934149     -3.752597      7.418052
  N      -3.449296     -4.722562      6.131327
  H      -3.460429     -4.053666     -0.877282
  H      -2.402547     -1.886817     -1.486020
  H      -1.654938     -0.313258      0.321464
  H      -6.887369     -7.810318      4.623520
  H      -9.201123     -6.888602      4.525333
  H      -9.537573     -4.447623      3.979428
  H      -0.308655     -6.039436      6.193505
  H      -1.032212     -6.555555      8.529972
  H      -3.400947     -6.053214      9.225413
  N      -3.831226     -2.451379      4.691226
  N      -3.226317     -1.875199      5.826307
  H      -2.314970     -2.322481      6.028518
  H      -3.864379     -1.995219      6.647236
  H      -3.031691     -0.863183      5.657009
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.314372547542
  N      -3.904600     -4.708063      1.871669
  C      -4.159476     -5.951263      1.186614
  C      -2.911843     -6.868443      1.262798
  N      -2.527012     -7.211459      2.607085
  C      -3.407317     -8.064670      3.368483
  C      -4.063149     -7.374318      4.579824
  N      -4.650228     -6.106225      4.229741
  Mo     -3.943115     -4.101733      3.904692
  N      -2.100238     -4.816796      4.368544
  C      -1.054297     -5.344195      3.517156
  C      -1.242900     -6.842444      3.143122
  H      -0.066770     -5.227423      3.996930
  H      -1.036490     -4.736207      2.603476
  H      -1.069071     -7.458009      4.039725
  H      -0.427850     -7.083972      2.433323
  H      -4.809608     -8.053107      5.023093
  H      -3.296165     -7.222383      5.357762
  H      -4.197202     -8.421458      2.690491
  H      -2.874692     -8.962387      3.740391
  H      -4.421193     -5.784982      0.127473
  H      -5.017723     -6.451285      1.654378
  H      -2.069706     -6.351799      0.777550
  H      -3.126916     -7.774211      0.659868
  C      -3.242813     -3.699127      1.269277
  C      -3.079500     -3.388136     -0.102395
  C      -2.504516     -2.171589     -0.429605
  C      -2.100041     -1.279768      0.579134
  C      -2.233181     -1.681937      1.910732
  C      -1.697342     -0.895711      3.048649
  O      -1.176149     -1.393101      4.036144
  C      -1.837431      0.628329      2.951022
  O      -1.585976      1.352832      2.045584
  Br     -2.543354      1.349077      4.698190
  N      -2.756366     -2.878485      2.232545
  C      -5.967557     -5.863371      4.217997
  C      -7.071127     -6.735195      4.407522
  C      -8.349213     -6.211838      4.335885
  C      -8.543057     -4.854000      4.042566
  C      -7.423405     -4.050460      3.806664
  C      -7.721758     -2.667378      3.336053
  O      -8.738338     -2.072239      3.641370
  C      -6.722731     -2.028819      2.353646
  O      -5.533460     -2.122643      2.424421
  Br     -7.618265     -0.982065      0.964028
  N      -6.167647     -4.534590      3.912301
  C      -2.197404     -5.116328      5.687501
  C      -1.272483     -5.759559      6.541001
  C      -1.672321     -6.053185      7.836619
  C      -2.979487     -5.766919      8.253428
  C      -3.833084     -5.096117      7.371084
  C      -5.257060     -4.917673      7.796211
  O      -5.806737     -5.733343      8.511536
  C      -6.013792     -3.633044      7.387759
  O      -5.501078     -2.563789      7.180595
  Br     -7.930669     -3.843429      7.439580
  N      -3.427370     -4.723524      6.142744
  H      -3.450147     -4.061202     -0.875373
  H      -2.384948     -1.892655     -1.477574
  H      -1.642435     -0.322980      0.336127
  H      -6.905423     -7.792259      4.611010
  H      -9.212299     -6.860511      4.494363
  H      -9.535223     -4.416878      3.952790
  H      -0.281780     -6.032427      6.179208
  H      -0.977896     -6.544517      8.519914
  H      -3.345860     -6.052933      9.237596
  N      -3.842308     -2.452762      4.680302
  N      -3.272354     -1.858131      5.823672
  H      -2.352183     -2.279220      6.039713
  H      -3.919040     -1.993814      6.636614
  H      -3.100562     -0.841878      5.653341
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.315611453387
  N      -3.899405     -4.713381      1.874138
  C      -4.160324     -5.954721      1.187260
  C      -2.918493     -6.878212      1.268327
  N      -2.538405     -7.214222      2.616030
  C      -3.419843     -8.064921      3.378571
  C      -4.075977     -7.370041      4.587586
  N      -4.655968     -6.099448      4.235372
  Mo     -3.930412     -4.110605      3.903724
  N      -2.090220     -4.822814      4.367877
  C      -1.049440     -5.356784      3.513308
  C      -1.249444     -6.854558      3.147208
  H      -0.059226     -5.241896      3.987501
  H      -1.035234     -4.752717      2.597027
  H      -1.078960     -7.467725      4.046010
  H      -0.437876     -7.105866      2.436623
  H      -4.827093     -8.045109      5.028855
  H      -3.310635     -7.219389      5.367186
  H      -4.210249     -8.422735      2.701735
  H      -2.888913     -8.962808      3.752280
  H      -4.419347     -5.786858      0.127946
  H      -5.022036     -6.450731      1.653316
  H      -2.072198     -6.369453      0.782052
  H      -3.136823     -7.786493      0.670576
  C      -3.237215     -3.704861      1.270587
  C      -3.070769     -3.395770     -0.099934
  C      -2.491690     -2.178154     -0.422424
  C      -2.091908     -1.287687      0.589828
  C      -2.232464     -1.689174      1.921355
  C      -1.705904     -0.897796      3.058505
  O      -1.197372     -1.385152      4.056229
  C      -1.845231      0.628333      2.950551
  O      -1.558939      1.351111      2.054384
  Br     -2.609574      1.357364      4.667531
  N      -2.755509     -2.886050      2.237439
  C      -5.973689     -5.851349      4.207243
  C      -7.081258     -6.717384      4.388472
  C      -8.356485     -6.187874      4.306841
  C      -8.542214     -4.828509      4.016843
  C      -7.416758     -4.031094      3.788783
  C      -7.704279     -2.639607      3.333946
  O      -8.699507     -2.031139      3.677969
  C      -6.731935     -2.005142      2.320517
  O      -5.541395     -2.087398      2.361365
  Br     -7.670292     -0.975669      0.944828
  N      -6.165288     -4.523123      3.895120
  C      -2.179731     -5.116389      5.689727
  C      -1.245013     -5.754925      6.535614
  C      -1.630064     -6.046133      7.835762
  C      -2.934216     -5.763162      8.263150
  C      -3.798266     -5.098856      7.387794
  C      -5.222462     -4.939371      7.821379
  O      -5.751930     -5.752506      8.554437
  C      -6.014662     -3.679980      7.399560
  O      -5.534202     -2.598591      7.178515
  Br     -7.928435     -3.936230      7.460730
  N      -3.406122     -4.724146      6.154323
  H      -3.439767     -4.067660     -0.874169
  H      -2.366266     -1.896783     -1.468804
  H      -1.632449     -0.331396      0.348169
  H      -6.923388     -7.775128      4.594311
  H      -9.223368     -6.832908      4.458565
  H      -9.532193     -4.386931      3.925609
  H      -0.256966     -6.025615      6.165312
  H      -0.926967     -6.533254      8.512941
  H      -3.292032     -6.050546      9.250082
  N      -3.851237     -2.454641      4.669418
  N      -3.318045     -1.848616      5.825424
  H      -2.390875     -2.245261      6.053853
  H      -3.971337     -2.001338      6.629716
  H      -3.168542     -0.828150      5.657775
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.316727234016
  N      -3.895193     -4.718528      1.876049
  C      -4.161936     -5.958686      1.189293
  C      -2.926098     -6.888711      1.275031
  N      -2.549751     -7.217117      2.625615
  C      -3.432016     -8.064885      3.390171
  C      -4.088267     -7.364715      4.596712
  N      -4.662589     -6.092360      4.241993
  Mo     -3.917943     -4.120210      3.903258
  N      -2.079725     -4.829723      4.367960
  C      -1.044955     -5.369919      3.510086
  C      -1.255999     -6.867348      3.151446
  H      -0.051891     -5.257638      3.978593
  H      -1.033997     -4.768720      2.591911
  H      -1.087828     -7.477695      4.052427
  H      -0.448762     -7.128662      2.439623
  H      -4.843592     -8.035641      5.037030
  H      -3.323878     -7.214729      5.376996
  H      -4.223356     -8.424058      2.715180
  H      -2.902738     -8.962419      3.766072
  H      -4.418478     -5.789321      0.129772
  H      -5.027108     -6.450179      1.653940
  H      -2.075892     -6.388344      0.786982
  H      -3.148671     -7.799491      0.683080
  C      -3.233609     -3.709262      1.272078
  C      -3.064217     -3.401030     -0.097125
  C      -2.482563     -2.181980     -0.414130
  C      -2.087528     -1.292755      0.600758
  C      -2.233584     -1.694926      1.931995
  C      -1.715280     -0.899315      3.069164
  O      -1.211530     -1.378243      4.073162
  C      -1.851068      0.628220      2.953830
  O      -1.532010      1.348786      2.067220
  Br     -2.660837      1.360927      4.647060
  N      -2.756123     -2.893073      2.242323
  C      -5.980064     -5.839632      4.195700
  C      -7.091142     -6.701215      4.367472
  C      -8.363609     -6.165966      4.275586
  C      -8.541323     -4.805506      3.989929
  C      -7.410595     -4.013287      3.770524
  C      -7.686383     -2.613274      3.333142
  O      -8.658142     -1.991050      3.715160
  C      -6.739754     -1.983542      2.291626
  O      -5.548636     -2.055392      2.302333
  Br     -7.719702     -0.969786      0.930723
  N      -6.163206     -4.512187      3.877599
  C      -2.162701     -5.115812      5.692797
  C      -1.218763     -5.748616      6.531221
  C      -1.589798     -6.036689      7.836207
  C      -2.890525     -5.756917      8.272481
  C      -3.765156     -5.100124      7.402699
  C      -5.188678     -4.957766      7.844897
  O      -5.696238     -5.763853      8.601696
  C      -6.015288     -3.729304      7.404164
  O      -5.566349     -2.637931      7.165048
  Br     -7.923215     -4.032292      7.473694
  N      -3.385982     -4.724126      6.164904
  H      -3.431223     -4.071319     -0.873137
  H      -2.351844     -1.897399     -1.458775
  H      -1.627662     -0.336756      0.359776
  H      -6.940453     -7.759468      4.575048
  H      -9.234117     -6.807589      4.419513
  H      -9.529189     -4.359684      3.897255
  H      -0.233651     -6.016474      6.151707
  H      -0.879347     -6.518698      8.508972
  H      -3.239808     -6.044579      9.262317
  N      -3.860017     -2.455668      4.655034
  N      -3.361388     -1.841077      5.823306
  H      -2.428720     -2.215290      6.062941
  H      -4.019037     -2.008189      6.619705
  H      -3.234014     -0.817917      5.656863
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.317723443413
  N      -3.891077     -4.723018      1.877189
  C      -4.163217     -5.962261      1.191402
  C      -2.933595     -6.899085      1.281891
  N      -2.560838     -7.219930      2.635313
  C      -3.444786     -8.064952      3.401379
  C      -4.101307     -7.360241      4.605660
  N      -4.670085     -6.085736      4.248938
  Mo     -3.905408     -4.130093      3.903563
  N      -2.067489     -4.837116      4.369085
  C      -1.039381     -5.383536      3.507900
  C      -1.261984     -6.880747      3.155904
  H      -0.043137     -5.275185      3.970646
  H      -1.030686     -4.784568      2.588125
  H      -1.095999     -7.488093      4.059280
  H      -0.459272     -7.152455      2.442889
  H      -4.860749     -8.027210      5.045014
  H      -3.337657     -7.211369      5.386645
  H      -4.236810     -8.424741      2.727372
  H      -2.917486     -8.962503      3.779498
  H      -4.416896     -5.791427      0.131403
  H      -5.032218     -6.448682      1.654526
  H      -2.079586     -6.407318      0.791647
  H      -3.161131     -7.812277      0.695640
  C      -3.230633     -3.712134      1.274334
  C      -3.058304     -3.403633     -0.093895
  C      -2.474793     -2.184151     -0.406429
  C      -2.083826     -1.295814      0.610087
  C      -2.234694     -1.698123      1.941141
  C      -1.724778     -0.896641      3.077053
  O      -1.232031     -1.367369      4.091102
  C      -1.852990      0.631207      2.950817
  O      -1.496670      1.345974      2.073824
  Br     -2.720506      1.371934      4.611594
  N      -2.756675     -2.898219      2.247800
  C      -5.986487     -5.828429      4.183256
  C      -7.101630     -6.686193      4.344796
  C      -8.371290     -6.144756      4.243181
  C      -8.540592     -4.782463      3.963450
  C      -7.404192     -3.995669      3.753881
  C      -7.666766     -2.586809      3.336218
  O      -8.613272     -1.950259      3.755248
  C      -6.744919     -1.963877      2.267965
  O      -5.553937     -2.027466      2.248923
  Br     -7.765781     -0.966988      0.921429
  N      -6.160757     -4.501547      3.860865
  C      -2.145169     -5.115295      5.696572
  C      -1.192896     -5.742838      6.528348
  C      -1.551539     -6.027833      7.837839
  C      -2.849279     -5.750811      8.281644
  C      -3.733899     -5.100622      7.416400
  C      -5.155577     -4.973553      7.868926
  O      -5.639373     -5.770119      8.652259
  C      -6.015709     -3.779020      7.407675
  O      -5.598142     -2.679307      7.149778
  Br     -7.914460     -4.132248      7.482014
  N      -3.366004     -4.723665      6.174921
  H      -3.423348     -4.072671     -0.871769
  H      -2.339348     -1.897120     -1.449861
  H      -1.624053     -0.339886      0.369211
  H      -6.957758     -7.745226      4.553005
  H      -9.245753     -6.782867      4.378481
  H      -9.526063     -4.331338      3.869970
  H      -0.210614     -6.007887      6.139692
  H      -0.835071     -6.505129      8.507504
  H      -3.190852     -6.038305      9.274223
  N      -3.869748     -2.456884      4.642521
  N      -3.403892     -1.836927      5.822942
  H      -2.466217     -2.190462      6.072991
  H      -4.065315     -2.021069      6.611653
  H      -3.298331     -0.811071      5.661194
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.318623305831
  N      -3.888206     -4.727305      1.878024
  C      -4.165231     -5.965816      1.193647
  C      -2.941440     -6.908945      1.289360
  N      -2.572036     -7.221631      2.645761
  C      -3.457972     -8.064393      3.412768
  C      -4.114556     -7.356055      4.615133
  N      -4.677458     -6.079051      4.256394
  Mo     -3.893058     -4.140531      3.904009
  N      -2.054803     -4.844013      4.370290
  C      -1.033335     -5.396503      3.506137
  C      -1.267941     -6.893625      3.160741
  H      -0.033833     -5.292641      3.962817
  H      -1.026391     -4.800226      2.584475
  H      -1.104168     -7.497681      4.066692
  H      -0.470227     -7.175977      2.446416
  H      -4.877864     -8.019209      5.053551
  H      -3.351799     -7.208475      5.397063
  H      -4.250212     -8.424057      2.738885
  H      -2.932639     -8.962112      3.792848
  H      -4.415720     -5.793931      0.133039
  H      -5.038219     -6.446823      1.655179
  H      -2.084222     -6.425521      0.796398
  H      -3.173886     -7.824770      0.709218
  C      -3.229939     -3.713931      1.277261
  C      -3.056049     -3.403755     -0.090259
  C      -2.472438     -2.183622     -0.398565
  C      -2.084040     -1.296724      0.620004
  C      -2.236665     -1.701058      1.950372
  C      -1.733301     -0.897821      3.087558
  O      -1.246686     -1.364440      4.106937
  C      -1.852059      0.629605      2.955467
  O      -1.458996      1.340565      2.091312
  Br     -2.772758      1.372297      4.586345
  N      -2.757948     -2.902845      2.253634
  C      -5.992627     -5.818054      4.170113
  C      -7.111759     -6.672691      4.320929
  C      -8.378499     -6.125578      4.209616
  C      -8.539917     -4.761155      3.936309
  C      -7.397970     -3.979759      3.736965
  C      -7.647382     -2.562938      3.338387
  O      -8.567858     -1.912673      3.792274
  C      -6.748924     -1.947298      2.246009
  O      -5.558932     -2.004073      2.198989
  Br     -7.809273     -0.968720      0.913166
  N      -6.158186     -4.491939      3.844035
  C      -2.127102     -5.113801      5.699993
  C      -1.167048     -5.735767      6.526410
  C      -1.514651     -6.016860      7.839910
  C      -2.809881     -5.742186      8.290357
  C      -3.703870     -5.098969      7.428437
  C      -5.122544     -4.983715      7.892781
  O      -5.582476     -5.765183      8.706396
  C      -6.014278     -3.826166      7.405078
  O      -5.627367     -2.720493      7.124857
  Br     -7.901152     -4.231355      7.484595
  N      -3.345984     -4.722204      6.183504
  H      -3.419641     -4.071366     -0.870000
  H      -2.334425     -1.893786     -1.440945
  H      -1.624815     -0.340358      0.380193
  H      -6.973922     -7.732412      4.529404
  H      -9.256700     -6.760385      4.335893
  H      -9.522798     -4.304492      3.841978
  H      -0.187371     -5.998198      6.129582
  H      -0.792859     -6.489006      8.507445
  H      -3.144309     -6.028072      9.285754
  N      -3.880166     -2.458038      4.628811
  N      -3.443879     -1.832842      5.818920
  H      -2.501507     -2.165839      6.078882
  H      -4.108443     -2.033517      6.600759
  H      -3.360128     -0.805217      5.660980
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.319458582291
  N      -3.886340     -4.730820      1.878769
  C      -4.167604     -5.968485      1.195308
  C      -2.949343     -6.917407      1.296855
  N      -2.583872     -7.221788      2.656581
  C      -3.472192     -8.063353      3.423297
  C      -4.129100     -7.352704      4.624088
  N      -4.685304     -6.072528      4.263981
  Mo     -3.880840     -4.150760      3.904922
  N      -2.041241     -4.850290      4.371920
  C      -1.026489     -5.408978      3.504912
  C      -1.274235     -6.905803      3.165861
  H      -0.023669     -5.310585      3.955468
  H      -1.020651     -4.815702      2.581127
  H      -1.113230     -7.506705      4.074452
  H      -0.481688     -7.199056      2.450236
  H      -4.896377     -8.012437      5.060876
  H      -3.367824     -7.206957      5.407747
  H      -4.264036     -8.422095      2.748374
  H      -2.948744     -8.961651      3.804720
  H      -4.414091     -5.795952      0.133843
  H      -5.044882     -6.444075      1.654696
  H      -2.089144     -6.441821      0.801407
  H      -3.186151     -7.835938      0.722652
  C      -3.230617     -3.714751      1.280860
  C      -3.056610     -3.401759     -0.086296
  C      -2.472962     -2.181578     -0.391644
  C      -2.084821     -1.296917      0.629144
  C      -2.237728     -1.703530      1.958625
  C      -1.738951     -0.899563      3.096868
  O      -1.265242     -1.363774      4.123631
  C      -1.844420      0.627217      2.958130
  O      -1.410133      1.333394      2.109998
  Br     -2.829161      1.375276      4.548385
  N      -2.758839     -2.906608      2.259795
  C      -5.998915     -5.808069      4.156372
  C      -7.122220     -6.659425      4.296099
  C      -8.385848     -6.106610      4.175395
  C      -8.539457     -4.739575      3.909028
  C      -7.391809     -3.964028      3.720295
  C      -7.627589     -2.539789      3.340080
  O      -8.522173     -1.876781      3.825854
  C      -6.750923     -1.932120      2.225740
  O      -5.562513     -1.983744      2.153063
  Br     -7.847832     -0.972621      0.905436
  N      -6.155471     -4.482614      3.827544
  C      -2.107957     -5.111713      5.703390
  C      -1.140324     -5.727778      6.525621
  C      -1.477671     -6.004338      7.842574
  C      -2.770899     -5.731706      8.299362
  C      -3.674035     -5.095910      7.440351
  C      -5.088585     -4.991300      7.919295
  O      -5.522115     -5.752250      8.767052
  C      -6.014830     -3.876226      7.401589
  O      -5.662626     -2.766172      7.094078
  Br     -7.886403     -4.340310      7.490066
  N      -3.325191     -4.720079      6.191661
  H      -3.419931     -4.068022     -0.867433
  H      -2.334089     -1.889310     -1.433328
  H      -1.625448     -0.340106      0.391030
  H      -6.990082     -7.719966      4.504315
  H      -9.267843     -6.738059      4.292385
  H      -9.519507     -4.276847      3.813947
  H      -0.162888     -5.987908      6.121652
  H      -0.750677     -6.471161      8.508309
  H      -3.098607     -6.015206      9.297622
  N      -3.891404     -2.460151      4.617846
  N      -3.483221     -1.831309      5.816973
  H      -2.536410     -2.143682      6.086962
  H      -4.151445     -2.050796      6.591183
  H      -3.421255     -0.801960      5.664683
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.320274703376
  N      -3.882320     -4.735920      1.881019
  C      -4.168885     -5.972231      1.198082
  C      -2.957214     -6.928005      1.306625
  N      -2.597034     -7.222521      2.670412
  C      -3.488501     -8.062334      3.436599
  C      -4.146685     -7.349094      4.635193
  N      -4.694842     -6.065130      4.272849
  Mo     -3.866763     -4.164082      3.905959
  N      -2.025283     -4.856443      4.372081
  C      -1.018325     -5.422683      3.501941
  C      -1.281124     -6.920243      3.172888
  H      -0.011690     -5.329177      3.945117
  H      -1.014331     -4.834479      2.574611
  H      -1.123922     -7.516129      4.085576
  H      -0.494261     -7.227474      2.456234
  H      -4.918946     -8.004720      5.069395
  H      -3.387930     -7.205626      5.421547
  H      -4.279768     -8.419339      2.760183
  H      -2.967987     -8.961456      3.819403
  H      -4.410959     -5.798244      0.135839
  H      -5.051132     -6.441362      1.655068
  H      -2.093586     -6.461169      0.808815
  H      -3.198311     -7.849574      0.739327
  C      -3.228851     -3.716599      1.287621
  C      -3.053806     -3.399683     -0.078277
  C      -2.471269     -2.178647     -0.379790
  C      -2.085218     -1.296483      0.643222
  C      -2.237462     -1.707031      1.970998
  C      -1.744804     -0.901650      3.110510
  O      -1.279884     -1.363266      4.143719
  C      -1.838457      0.625819      2.963423
  O      -1.368194      1.330514      2.133402
  Br     -2.879490      1.376316      4.514493
  N      -2.758151     -2.912040      2.269872
  C      -6.006815     -5.795198      4.141671
  C      -7.135492     -6.641891      4.270234
  C      -8.395117     -6.081373      4.141259
  C      -8.539051     -4.711604      3.881816
  C      -7.384665     -3.943412      3.702387
  C      -7.606542     -2.510949      3.339719
  O      -8.470909     -1.832690      3.858723
  C      -6.757297     -1.915409      2.193061
  O      -5.570485     -1.958119      2.089796
  Br     -7.901765     -0.988877      0.880076
  N      -6.152832     -4.470060      3.809257
  C      -2.083496     -5.111108      5.705573
  C      -1.108939     -5.725134      6.521276
  C      -1.433757     -5.997185      7.842636
  C      -2.722990     -5.724500      8.308825
  C      -3.636365     -5.095783      7.453964
  C      -5.046827     -5.001978      7.949411
  O      -5.450880     -5.738218      8.835776
  C      -6.014372     -3.934226      7.394942
  O      -5.702062     -2.821278      7.053788
  Br     -7.873381     -4.466275      7.494696
  N      -3.298125     -4.720742      6.201659
  H      -3.415831     -4.064295     -0.860964
  H      -2.331841     -1.883088     -1.420048
  H      -1.627204     -0.338387      0.407927
  H      -7.010400     -7.703464      4.477670
  H      -9.281792     -6.708075      4.249270
  H      -9.515758     -4.241683      3.786643
  H      -0.134734     -5.984240      6.108657
  H      -0.700729     -6.459930      8.504769
  H      -3.042238     -6.005430      9.310525
  N      -3.911343     -2.466441      4.606809
  N      -3.532700     -1.821739      5.811311
  H      -2.572901     -2.100487      6.082892
  H      -4.197551     -2.066332      6.585803
  H      -3.512158     -0.786342      5.659916
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.320201891289
  N      -3.880085     -4.740663      1.885878
  C      -4.172016     -5.974867      1.202201
  C      -2.965760     -6.935485      1.316276
  N      -2.610442     -7.221256      2.683724
  C      -3.505258     -8.060529      3.447724
  C      -4.164752     -7.346091      4.644792
  N      -4.704070     -6.057602      4.281341
  Mo     -3.851847     -4.179284      3.909265
  N      -2.010580     -4.864570      4.373897
  C      -1.010399     -5.436337      3.500918
  C      -1.288246     -6.933647      3.179746
  H      -0.000453     -5.348298      3.937214
  H      -1.008258     -4.852427      2.570757
  H      -1.134111     -7.525880      4.095229
  H      -0.507920     -7.252713      2.461299
  H      -4.941953     -7.997906      5.075572
  H      -3.408982     -7.205798      5.434430
  H      -4.295729     -8.414856      2.768909
  H      -2.987505     -8.960948      3.831060
  H      -4.410333     -5.799169      0.139499
  H      -5.058368     -6.438540      1.656597
  H      -2.099899     -6.475630      0.816864
  H      -3.210305     -7.859447      0.754896
  C      -3.229287     -3.718297      1.296446
  C      -3.056256     -3.395764     -0.068096
  C      -2.475858     -2.173351     -0.365820
  C      -2.089488     -1.295364      0.659844
  C      -2.237253     -1.712628      1.984965
  C      -1.749488     -0.909071      3.125810
  O      -1.286004     -1.366016      4.159438
  C      -1.841908      0.614260      2.975491
  O      -1.342539      1.318784      2.166688
  Br     -2.945628      1.361533      4.485887
  N      -2.756597     -2.918817      2.281564
  C      -6.014675     -5.782653      4.126490
  C      -7.147789     -6.624744      4.243328
  C      -8.403222     -6.056089      4.105723
  C      -8.537230     -4.684086      3.850466
  C      -7.376112     -3.923732      3.679898
  C      -7.581177     -2.484935      3.327241
  O      -8.413996     -1.797184      3.860514
  C      -6.758323     -1.897805      2.164233
  O      -5.575854     -1.934815      2.033548
  Br     -7.941957     -0.995105      0.875538
  N      -6.149182     -4.458438      3.790418
  C      -2.059134     -5.112105      5.709139
  C      -1.078608     -5.722994      6.520014
  C      -1.392061     -5.988882      7.845049
  C      -2.677295     -5.714748      8.319757
  C      -3.599717     -5.094329      7.468364
  C      -5.002179     -5.001392      7.983015
  O      -5.380831     -5.693867      8.909113
  C      -6.002784     -3.994456      7.387937
  O      -5.734402     -2.907840      7.004821
  Br     -7.836492     -4.569852      7.504353
  N      -3.271369     -4.722626      6.211596
  H      -3.418954     -4.057840     -0.852217
  H      -2.339013     -1.873133     -1.404532
  H      -1.633940     -0.334940      0.428297
  H      -7.029638     -7.687453      4.449601
  H      -9.294647     -6.677643      4.204959
  H      -9.510332     -4.207316      3.752936
  H      -0.107169     -5.981044      6.100665
  H      -0.653460     -6.446636      8.504306
  H      -2.988388     -5.990125      9.325367
  N      -3.927663     -2.472653      4.594977
  N      -3.578436     -1.815118      5.800444
  H      -2.610223     -2.058558      6.077767
  H      -4.242844     -2.078545      6.568158
  H      -3.598056     -0.785767      5.644091
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.319893895752
  N      -3.879562     -4.747239      1.893741
  C      -4.175325     -5.979377      1.207741
  C      -2.972398     -6.941847      1.324345
  N      -2.620444     -7.219064      2.695396
  C      -3.517867     -8.060198      3.456339
  C      -4.180999     -7.346032      4.651438
  N      -4.712533     -6.053471      4.288026
  Mo     -3.838476     -4.198687      3.914455
  N      -1.998801     -4.874055      4.375884
  C      -1.003158     -5.447782      3.500542
  C      -1.292991     -6.944167      3.185676
  H       0.008813     -5.363271      3.931475
  H      -1.003526     -4.867940      2.567929
  H      -1.141038     -7.533317      4.103284
  H      -0.518924     -7.272059      2.465265
  H      -4.963004     -7.995163      5.077869
  H      -3.429725     -7.208636      5.445719
  H      -4.306521     -8.412251      2.774018
  H      -3.001783     -8.961843      3.839703
  H      -4.411543     -5.801382      0.144900
  H      -5.063948     -6.439842      1.660096
  H      -2.106435     -6.485721      0.823341
  H      -3.218159     -7.868209      0.767819
  C      -3.231544     -3.722972      1.307133
  C      -3.061661     -3.393794     -0.056465
  C      -2.481924     -2.169951     -0.351164
  C      -2.095866     -1.295665      0.678679
  C      -2.240389     -1.719909      2.001299
  C      -1.762283     -0.915249      3.146284
  O      -1.308296     -1.362277      4.182513
  C      -1.857856      0.603177      2.987848
  O      -1.312902      1.299876      2.192800
  Br     -3.038731      1.359183      4.459371
  N      -2.756206     -2.927971      2.294943
  C      -6.021657     -5.775909      4.111806
  C      -7.157140     -6.613850      4.217659
  C      -8.409192     -6.036622      4.074583
  C      -8.535215     -4.662523      3.824081
  C      -7.368327     -3.909460      3.658501
  C      -7.555091     -2.464561      3.311810
  O      -8.358674     -1.763866      3.876253
  C      -6.754135     -1.883503      2.141948
  O      -5.578456     -1.920222      1.989012
  Br     -7.960096     -0.988869      0.904282
  N      -6.146116     -4.453060      3.773016
  C      -2.037789     -5.116310      5.712807
  C      -1.052263     -5.721528      6.520582
  C      -1.357598     -5.985341      7.847352
  C      -2.639471     -5.712378      8.328296
  C      -3.568196     -5.096463      7.480344
  C      -4.961973     -4.999858      8.008365
  O      -5.335102     -5.666493      8.952873
  C      -5.976620     -4.020886      7.378499
  O      -5.728541     -2.892832      6.988570
  Br     -7.787411     -4.655332      7.471850
  N      -3.247662     -4.728123      6.220103
  H      -3.425167     -4.053921     -0.842691
  H      -2.347634     -1.865755     -1.389515
  H      -1.643851     -0.331429      0.452474
  H      -7.045016     -7.678001      4.421955
  H      -9.304944     -6.653408      4.167343
  H      -9.505602     -4.179772      3.725822
  H      -0.082092     -5.977045      6.097633
  H      -0.614069     -6.439495      8.503960
  H      -2.944169     -5.984071      9.336819
  N      -3.940492     -2.481100      4.588576
  N      -3.618383     -1.814279      5.780903
  H      -2.659486     -2.027242      6.085322
  H      -4.293438     -2.073054      6.518754
  H      -3.647653     -0.812458      5.607488
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.316027154522
  N      -3.869849     -4.748733      1.879088
  C      -4.163303     -5.982243      1.194306
  C      -2.964889     -6.951238      1.324649
  N      -2.623656     -7.225244      2.699783
  C      -3.524760     -8.062496      3.460183
  C      -4.190779     -7.344632      4.651662
  N      -4.718374     -6.052281      4.285753
  Mo     -3.836022     -4.195425      3.903090
  N      -1.991554     -4.872439      4.371583
  C      -0.999546     -5.459103      3.498645
  C      -1.296989     -6.954845      3.192646
  H       0.012027     -5.379552      3.930900
  H      -0.994530     -4.882158      2.564292
  H      -1.152704     -7.540268      4.114669
  H      -0.520237     -7.291467      2.477993
  H      -4.974526     -7.992758      5.076373
  H      -3.441751     -7.206241      5.447708
  H      -4.311422     -8.416440      2.777002
  H      -3.011325     -8.964113      3.847768
  H      -4.390134     -5.808019      0.128784
  H      -5.057713     -6.439358      1.641926
  H      -2.090432     -6.502568      0.827484
  H      -3.210330     -7.879783      0.771070
  C      -3.219753     -3.723735      1.291206
  C      -3.042465     -3.398164     -0.073149
  C      -2.462378     -2.172677     -0.364145
  C      -2.088066     -1.294445      0.670796
  C      -2.239091     -1.716422      1.995691
  C      -1.766012     -0.905043      3.139692
  O      -1.310487     -1.354855      4.181580
  C      -1.884925      0.627049      2.994584
  O      -1.371580      1.337274      2.211277
  Br     -3.048106      1.360523      4.458561
  N      -2.750163     -2.927018      2.282272
  C      -6.026381     -5.770515      4.103162
  C      -7.164030     -6.603802      4.208920
  C      -8.414526     -6.024350      4.068325
  C      -8.536981     -4.648184      3.829251
  C      -7.368286     -3.899981      3.660929
  C      -7.553232     -2.451582      3.337484
  O      -8.343932     -1.719917      4.022177
  C      -6.759557     -1.884471      2.120341
  O      -5.582460     -1.914496      1.956991
  Br     -7.981421     -1.017730      0.835962
  N      -6.146366     -4.447042      3.764398
  C      -2.035437     -5.108806      5.708774
  C      -1.049686     -5.714695      6.515879
  C      -1.353456     -5.974673      7.842336
  C      -2.636355     -5.698521      8.322794
  C      -3.564722     -5.083416      7.476175
  C      -4.959806     -4.991969      8.007099
  O      -5.315122     -5.635076      8.981941
  C      -5.986930     -4.042637      7.382397
  O      -5.748253     -2.926057      6.977430
  Br     -7.802916     -4.708739      7.513214
  N      -3.244303     -4.716228      6.213871
  H      -3.398882     -4.061107     -0.861449
  H      -2.317747     -1.869340     -1.402854
  H      -1.636427     -0.330610      0.444775
  H      -7.055327     -7.667544      4.413917
  H      -9.310884     -6.638904      4.161922
  H      -9.506549     -4.161401      3.740464
  H      -0.081384     -5.975224      6.090977
  H      -0.611152     -6.430568      8.497934
  H      -2.942112     -5.969044      9.331153
  N      -3.949857     -2.487880      4.580502
  N      -3.620341     -1.835023      5.797128
  H      -2.656791     -2.054063      6.083297
  H      -4.281983     -2.120277      6.554208
  H      -3.655314     -0.803335      5.648135
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.317592552774
  N      -3.874886     -4.744960      1.875651
  C      -4.170117     -5.979629      1.194049
  C      -2.976399     -6.953327      1.328855
  N      -2.635926     -7.221540      2.705001
  C      -3.535588     -8.057127      3.468770
  C      -4.199903     -7.338098      4.660374
  N      -4.726373     -6.045857      4.293580
  Mo     -3.836917     -4.189206      3.902400
  N      -1.984573     -4.868070      4.371290
  C      -0.999800     -5.461173      3.493276
  C      -1.305257     -6.956819      3.191322
  H       0.015635     -5.385802      3.920238
  H      -0.997342     -4.884801      2.557970
  H      -1.160177     -7.539868      4.114511
  H      -0.533019     -7.300841      2.475067
  H      -4.984724     -7.985130      5.084984
  H      -3.450045     -7.200320      5.456020
  H      -4.323281     -8.412803      2.787693
  H      -3.021891     -8.957850      3.856373
  H      -4.395003     -5.807206      0.128001
  H      -5.067123     -6.432787      1.641903
  H      -2.098845     -6.510808      0.829866
  H      -3.225545     -7.883912      0.779089
  C      -3.224761     -3.716830      1.289404
  C      -3.046659     -3.392559     -0.074820
  C      -2.463492     -2.169823     -0.364509
  C      -2.086293     -1.293077      0.669735
  C      -2.242930     -1.709595      1.997877
  C      -1.768592     -0.899273      3.142574
  O      -1.332300     -1.360527      4.199171
  C      -1.841429      0.642299      2.993377
  O      -1.275836      1.349161      2.214619
  Br     -3.010675      1.383684      4.442650
  N      -2.756081     -2.921267      2.282588
  C      -6.032162     -5.761208      4.104389
  C      -7.173157     -6.592553      4.208355
  C      -8.422220     -6.013815      4.059224
  C      -8.540759     -4.641087      3.809895
  C      -7.370099     -3.894875      3.649983
  C      -7.552732     -2.455147      3.307820
  O      -8.341880     -1.755530      3.870351
  C      -6.771538     -1.881981      2.102159
  O      -5.588038     -1.896869      1.937956
  Br     -8.024900     -1.055592      0.759015
  N      -6.149206     -4.438806      3.759998
  C      -2.024822     -5.100007      5.707813
  C      -1.031966     -5.710674      6.506175
  C      -1.324256     -5.970376      7.836432
  C      -2.605028     -5.689880      8.326555
  C      -3.542259     -5.074577      7.485477
  C      -4.937406     -4.995371      8.030122
  O      -5.260412     -5.640729      9.029022
  C      -6.001419     -4.074670      7.409271
  O      -5.793665     -2.961631      6.986496
  Br     -7.813618     -4.811745      7.571482
  N      -3.232809     -4.707391      6.220342
  H      -3.402627     -4.055257     -0.862752
  H      -2.315206     -1.866873     -1.402850
  H      -1.629988     -0.333676      0.440789
  H      -7.066975     -7.655294      4.416561
  H      -9.319371     -6.627223      4.149020
  H      -9.508529     -4.154909      3.710028
  H      -0.067217     -5.973423      6.070672
  H      -0.577515     -6.429402      8.486166
  H      -2.904335     -5.961312      9.337105
  N      -3.964975     -2.490416      4.583550
  N      -3.637549     -1.839636      5.832643
  H      -2.656548     -2.059134      6.097424
  H      -4.281404     -2.168291      6.621760
  H      -3.701995     -0.761025      5.718286
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.319888088310
  N      -3.877261     -4.746006      1.895128
  C      -4.174904     -5.975759      1.206915
  C      -2.977409     -6.942102      1.333512
  N      -2.634757     -7.213008      2.708161
  C      -3.534726     -8.054903      3.464605
  C      -4.199979     -7.341310      4.658959
  N      -4.724291     -6.045574      4.295937
  Mo     -3.831573     -4.204286      3.915810
  N      -1.987960     -4.872006      4.377617
  C      -1.000392     -5.455679      3.500021
  C      -1.304146     -6.951107      3.196079
  H       0.013956     -5.377388      3.925942
  H      -1.000662     -4.880146      2.564624
  H      -1.158083     -7.535330      4.117661
  H      -0.533876     -7.291744      2.477450
  H      -4.986196     -7.988854      5.079407
  H      -3.452579     -7.207724      5.457320
  H      -4.322237     -8.405131      2.780008
  H      -3.020962     -8.957572      3.847286
  H      -4.403079     -5.797481      0.142742
  H      -5.068586     -6.432184      1.653230
  H      -2.106910     -6.492225      0.836255
  H      -3.223487     -7.869856      0.780497
  C      -3.230409     -3.719320      1.310636
  C      -3.061819     -3.385248     -0.051111
  C      -2.482616     -2.159858     -0.341608
  C      -2.095748     -1.291167      0.689819
  C      -2.241631     -1.718415      2.011241
  C      -1.762232     -0.919368      3.154023
  O      -1.321089     -1.369217      4.195215
  C      -1.835787      0.594418      2.989576
  O      -1.278253      1.299509      2.215908
  Br     -3.022066      1.332094      4.416260
  N      -2.754817     -2.928705      2.301217
  C      -6.030865     -5.764350      4.102045
  C      -7.168262     -6.598825      4.200216
  C      -8.417759     -6.017662      4.052216
  C      -8.537110     -4.642637      3.806484
  C      -7.366824     -3.894615      3.647435
  C      -7.541073     -2.447096      3.308787
  O      -8.314676     -1.736973      3.878366
  C      -6.762354     -1.880731      2.110660
  O      -5.586705     -1.904140      1.940302
  Br     -8.003166     -1.027793      0.849746
  N      -6.146606     -4.442381      3.759856
  C      -2.019099     -5.110333      5.715331
  C      -1.026867     -5.713673      6.516317
  C      -1.320524     -5.974638      7.845976
  C      -2.599048     -5.701502      8.334697
  C      -3.536578     -5.090622      7.493093
  C      -4.925951     -5.002031      8.037773
  O      -5.268223     -5.621512      9.019794
  C      -5.978899     -4.085012      7.384799
  O      -5.784849     -2.992370      6.961105
  Br     -7.765587     -4.770653      7.493570
  N      -3.226326     -4.722480      6.227920
  H      -3.425272     -4.042485     -0.838257
  H      -2.347555     -1.851847     -1.377696
  H      -1.642897     -0.327606      0.465467
  H      -7.060508     -7.663307      4.403886
  H      -9.315994     -6.631320      4.138986
  H      -9.505171     -4.156038      3.707553
  H      -0.060630     -5.970608      6.085291
  H      -0.572403     -6.428173      8.497495
  H      -2.896606     -5.972297      9.345799
  N      -3.965665     -2.486344      4.583255
  N      -3.657527     -1.814819      5.779583
  H      -2.692239     -2.010509      6.085859
  H      -4.330277     -2.088718      6.512363
  H      -3.708071     -0.817369      5.603267
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.320073856985
  N      -3.870147     -4.752213      1.885817
  C      -4.170543     -5.983314      1.198586
  C      -2.978194     -6.958854      1.335532
  N      -2.642620     -7.222578      2.714791
  C      -3.546023     -8.061462      3.472146
  C      -4.211609     -7.343195      4.663497
  N      -4.727925     -6.045148      4.296811
  Mo     -3.822863     -4.207694      3.906501
  N      -1.977625     -4.878476      4.372089
  C      -0.993530     -5.474240      3.495250
  C      -1.308526     -6.969513      3.200346
  H       0.022183     -5.399809      3.919649
  H      -0.991112     -4.903984      2.556373
  H      -1.168981     -7.549847      4.126132
  H      -0.539171     -7.321399      2.484256
  H      -5.002344     -7.987098      5.082336
  H      -3.466421     -7.211168      5.464589
  H      -4.332591     -8.412569      2.787007
  H      -3.034218     -8.964857      3.857939
  H      -4.391737     -5.807349      0.132403
  H      -5.070601     -6.433868      1.642382
  H      -2.100796     -6.517395      0.837296
  H      -3.227077     -7.890855      0.788289
  C      -3.220990     -3.725897      1.299986
  C      -3.050108     -3.393624     -0.062831
  C      -2.469598     -2.168210     -0.352150
  C      -2.087382     -1.297139      0.683433
  C      -2.235496     -1.723463      2.006268
  C      -1.772006     -0.913226      3.155229
  O      -1.343979     -1.356391      4.207064
  C      -1.890246      0.614719      3.010500
  O      -1.307967      1.318828      2.240911
  Br     -3.205750      1.374336      4.454022
  N      -2.746640     -2.934719      2.292328
  C      -6.034193     -5.758872      4.091720
  C      -7.177818     -6.585232      4.189035
  C      -8.423715     -5.997123      4.033863
  C      -8.534884     -4.620836      3.787167
  C      -7.358662     -3.881699      3.627918
  C      -7.522865     -2.430483      3.299093
  O      -8.285721     -1.697670      3.935452
  C      -6.747997     -1.868866      2.096000
  O      -5.576556     -1.895654      1.919904
  Br     -7.986727     -1.013576      0.863689
  N      -6.141940     -4.437619      3.742969
  C      -2.008177     -5.109095      5.709941
  C      -1.013653     -5.712678      6.510049
  C      -1.302646     -5.967188      7.841053
  C      -2.580817     -5.688777      8.333750
  C      -3.519888     -5.079548      7.493539
  C      -4.906903     -4.989800      8.044048
  O      -5.236933     -5.584792      9.051335
  C      -5.968391     -4.099089      7.381882
  O      -5.779675     -2.995165      6.948123
  Br     -7.752624     -4.821432      7.513885
  N      -3.213882     -4.716493      6.224664
  H      -3.412115     -4.052210     -0.850885
  H      -2.331602     -1.860615     -1.389142
  H      -1.635876     -0.331813      0.460939
  H      -7.078096     -7.649571      4.398604
  H      -9.325842     -6.605402      4.120550
  H      -9.500345     -4.128165      3.687935
  H      -0.048766     -5.974647      6.077354
  H      -0.552360     -6.420823      8.490198
  H      -2.876686     -5.954402      9.346605
  N      -3.965996     -2.497743      4.580226
  N      -3.664080     -1.827805      5.795093
  H      -2.683989     -2.007599      6.073166
  H      -4.317880     -2.143556      6.557656
  H      -3.753792     -0.798412      5.643526
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.311557193963
  N      -3.869182     -4.752174      1.882586
  C      -4.169774     -5.985377      1.200972
  C      -2.980417     -6.963554      1.341346
  N      -2.646252     -7.221117      2.721133
  C      -3.551347     -8.058433      3.479651
  C      -4.217992     -7.336933      4.668506
  N      -4.733734     -6.039735      4.300245
  Mo     -3.820711     -4.206135      3.905127
  N      -1.972509     -4.880901      4.374125
  C      -0.992152     -5.479907      3.497508
  C      -1.311491     -6.974899      3.205388
  H       0.023994     -5.407472      3.921079
  H      -0.988940     -4.910755      2.558323
  H      -1.173864     -7.552390      4.132657
  H      -0.545514     -7.333332      2.490667
  H      -5.011799     -7.977294      5.086854
  H      -3.473858     -7.206698      5.470213
  H      -4.337975     -8.408964      2.794776
  H      -3.041557     -8.961517      3.866303
  H      -4.388934     -5.809978      0.134292
  H      -5.071629     -6.432402      1.644811
  H      -2.101502     -6.525134      0.841907
  H      -3.230674     -7.896896      0.797653
  C      -3.220195     -3.723445      1.299609
  C      -3.050431     -3.390096     -0.063109
  C      -2.475237     -2.162674     -0.350077
  C      -2.094274     -1.288735      0.684985
  C      -2.235149     -1.717128      2.008263
  C      -1.761477     -0.901359      3.153849
  O      -1.301413     -1.354765      4.196007
  C      -1.898723      0.634926      3.014898
  O      -1.438441      1.350525      2.280679
  Br     -3.118744      1.363175      4.426314
  N      -2.745784     -2.932372      2.292557
  C      -6.036223     -5.752167      4.090611
  C      -7.181386     -6.577496      4.186011
  C      -8.425593     -5.988710      4.027626
  C      -8.533929     -4.615325      3.781045
  C      -7.357166     -3.877951      3.623861
  C      -7.521051     -2.430180      3.295682
  O      -8.282670     -1.706254      3.922139
  C      -6.754048     -1.864143      2.083590
  O      -5.578192     -1.884432      1.903023
  Br     -8.015540     -1.029545      0.804699
  N      -6.142373     -4.432654      3.739045
  C      -2.004030     -5.107891      5.711817
  C      -1.010294     -5.712261      6.509485
  C      -1.299036     -5.964583      7.842215
  C      -2.574343     -5.682373      8.335465
  C      -3.514340     -5.072199      7.493333
  C      -4.902238     -4.981720      8.042302
  O      -5.221772     -5.573717      9.076003
  C      -5.968988     -4.108230      7.362228
  O      -5.770219     -2.973274      6.895334
  Br     -7.751652     -4.882617      7.516067
  N      -3.209891     -4.712950      6.228054
  H      -3.410872     -4.048999     -0.852325
  H      -2.338995     -1.854169     -1.387449
  H      -1.644952     -0.323545      0.461757
  H      -7.083025     -7.640446      4.396886
  H      -9.328102     -6.595035      4.111964
  H      -9.498124     -4.121549      3.679407
  H      -0.047052     -5.976649      6.075072
  H      -0.550693     -6.419427      8.491731
  H      -2.868869     -5.946771      9.348389
  N      -3.964803     -2.503788      4.573601
  N      -3.651710     -1.858595      5.810084
  H      -2.680333     -2.054073      6.084935
  H      -4.299902     -2.184572      6.576964
  H      -3.734641     -0.803892      5.684929
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.320265841887
  N      -3.877668     -4.743062      1.886592
  C      -4.173426     -5.972561      1.196733
  C      -2.981792     -6.943305      1.337736
  N      -2.649803     -7.204376      2.718184
  C      -3.550211     -8.047191      3.473524
  C      -4.218372     -7.334266      4.666432
  N      -4.737767     -6.038159      4.302529
  Mo     -3.831252     -4.202743      3.909486
  N      -1.980416     -4.866091      4.374210
  C      -0.999506     -5.461308      3.495315
  C      -1.315629     -6.954135      3.202481
  H       0.016636     -5.387554      3.917727
  H      -1.000188     -4.890905      2.556869
  H      -1.176145     -7.533157      4.128365
  H      -0.548513     -7.307650      2.487364
  H      -5.007181     -7.981559      5.082686
  H      -3.474359     -7.201888      5.468235
  H      -4.335113     -8.399553      2.787550
  H      -3.036231     -8.949134      3.856907
  H      -4.391443     -5.796444      0.130174
  H      -5.072564     -6.425465      1.636655
  H      -2.104479     -6.500894      0.843552
  H      -3.226164     -7.874969      0.790033
  C      -3.230797     -3.712520      1.303140
  C      -3.059796     -3.376564     -0.058284
  C      -2.475695     -2.150319     -0.340645
  C      -2.090943     -1.285437      0.698554
  C      -2.245242     -1.713819      2.021793
  C      -1.763744     -0.924463      3.168055
  O      -1.337622     -1.387589      4.219432
  C      -1.792094      0.588436      2.994558
  O      -1.184854      1.304824      2.241656
  Br     -2.974619      1.296621      4.389888
  N      -2.757669     -2.925069      2.299720
  C      -6.041676     -5.757016      4.094160
  C      -7.180628     -6.587902      4.188696
  C      -8.428386     -6.007575      4.033416
  C      -8.543799     -4.633299      3.790067
  C      -7.371139     -3.890512      3.634377
  C      -7.544299     -2.445372      3.303512
  O      -8.307206     -1.732663      3.906439
  C      -6.788405     -1.880527      2.069310
  O      -5.602559     -1.884401      1.885876
  Br     -8.074236     -1.079376      0.740353
  N      -6.152526     -4.437590      3.745686
  C      -2.006701     -5.096706      5.712890
  C      -1.006542     -5.699233      6.507252
  C      -1.287998     -5.957558      7.839305
  C      -2.564940     -5.681741      8.338450
  C      -3.509422     -5.073390      7.503669
  C      -4.895583     -4.988669      8.063758
  O      -5.211854     -5.586121      9.088056
  C      -5.975329     -4.124765      7.399512
  O      -5.801209     -3.011339      6.953093
  Br     -7.755328     -4.910348      7.537883
  N      -3.211232     -4.708613      6.232700
  H      -3.420136     -4.032522     -0.849719
  H      -2.332384     -1.838986     -1.376904
  H      -1.631605     -0.325038      0.477371
  H      -7.076518     -7.650904      4.397360
  H      -9.326839     -6.619912      4.117194
  H      -9.510589     -4.144849      3.689815
  H      -0.043390     -5.959037      6.069708
  H      -0.533889     -6.411770      8.483423
  H      -2.856028     -5.950034      9.352472
  N      -3.992634     -2.492753      4.578901
  N      -3.693375     -1.833109      5.799122
  H      -2.724052     -2.019631      6.094276
  H      -4.355845     -2.147168      6.541587
  H      -3.761785     -0.803422      5.655407
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.320239086250
  N      -3.872415     -4.752395      1.887521
  C      -4.172910     -5.983208      1.201207
  C      -2.983346     -6.959444      1.342149
  N      -2.651399     -7.217715      2.722702
  C      -3.554263     -8.059125      3.478479
  C      -4.221028     -7.341474      4.669983
  N      -4.736910     -6.043228      4.303936
  Mo     -3.821500     -4.211954      3.909439
  N      -1.971664     -4.881298      4.375104
  C      -0.993328     -5.478417      3.495131
  C      -1.314566     -6.972973      3.204915
  H       0.024473     -5.406706      3.915191
  H      -0.992961     -4.908924      2.555775
  H      -1.175339     -7.550189      4.132140
  H      -0.549738     -7.331638      2.487733
  H      -5.013553     -7.984620      5.086210
  H      -3.477240     -7.211003      5.472104
  H      -4.341242     -8.409713      2.793526
  H      -3.041944     -8.962379      3.862773
  H      -4.389761     -5.807129      0.134251
  H      -5.075497     -6.431384      1.641854
  H      -2.105158     -6.519858      0.845283
  H      -3.232348     -7.892020      0.796823
  C      -3.224491     -3.723780      1.305181
  C      -3.055848     -3.387518     -0.056816
  C      -2.477271     -2.161481     -0.344784
  C      -2.093747     -1.292850      0.691308
  C      -2.238765     -1.722538      2.012854
  C      -1.777880     -0.912670      3.162944
  O      -1.352312     -1.367231      4.215412
  C      -1.878924      0.635771      3.015783
  O      -1.283545      1.338988      2.253892
  Br     -3.158787      1.411719      4.424093
  N      -2.748996     -2.935238      2.298626
  C      -6.041156     -5.754346      4.089187
  C      -7.186586     -6.578853      4.182716
  C      -8.430667     -5.987257      4.022368
  C      -8.536802     -4.610930      3.774185
  C      -7.358570     -3.874370      3.619101
  C      -7.511828     -2.421915      3.286945
  O      -8.257928     -1.690883      3.887774
  C      -6.743315     -1.870659      2.080452
  O      -5.576732     -1.893900      1.902421
  Br     -7.988463     -1.036885      0.832828
  N      -6.143721     -4.433594      3.736644
  C      -1.996632     -5.110538      5.713605
  C      -0.998594     -5.713712      6.507651
  C      -1.280679     -5.968220      7.841093
  C      -2.554808     -5.688648      8.339313
  C      -3.500530     -5.081215      7.503189
  C      -4.883312     -4.991492      8.064875
  O      -5.194922     -5.560869      9.086631
  C      -5.969447     -4.138295      7.386899
  O      -5.816351     -3.057848      6.936961
  Br     -7.732466     -4.887309      7.524475
  N      -3.201439     -4.719228      6.233120
  H      -3.419051     -4.044025     -0.845160
  H      -2.342252     -1.850986     -1.380420
  H      -1.644276     -0.326405      0.469788
  H      -7.089364     -7.643169      4.393417
  H      -9.334951     -6.592912      4.105057
  H      -9.500386     -4.115776      3.670419
  H      -0.036357     -5.975187      6.068339
  H      -0.528212     -6.421498      8.487719
  H      -2.844734     -5.953664      9.354143
  N      -3.980041     -2.501246      4.579241
  N      -3.687529     -1.826836      5.790687
  H      -2.708950     -1.998861      6.083225
  H      -4.349319     -2.135324      6.537112
  H      -3.780158     -0.815646      5.626963
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.322349817783
  N      -3.870994     -4.753041      1.890764
  C      -4.174182     -5.982279      1.201620
  C      -2.987169     -6.960465      1.344862
  N      -2.657881     -7.211811      2.728142
  C      -3.561737     -8.054779      3.480982
  C      -4.230007     -7.338488      4.671001
  N      -4.741724     -6.037182      4.306327
  Mo     -3.817431     -4.222432      3.910094
  N      -1.971452     -4.880164      4.373290
  C      -0.993238     -5.481716      3.495146
  C      -1.319799     -6.975736      3.209885
  H       0.023799     -5.409711      3.915257
  H      -0.994020     -4.916277      2.553102
  H      -1.186895     -7.550029      4.140409
  H      -0.556320     -7.342498      2.495641
  H      -5.024947     -7.980135      5.084421
  H      -3.488748     -7.211048      5.476188
  H      -4.346772     -8.402934      2.792643
  H      -3.051138     -8.959157      3.863849
  H      -4.390847     -5.802013      0.135466
  H      -5.077748     -6.428512      1.641590
  H      -2.107958     -6.523609      0.847197
  H      -3.234839     -7.895770      0.804074
  C      -3.224676     -3.722048      1.310006
  C      -3.056459     -3.378550     -0.049981
  C      -2.476326     -2.151146     -0.330266
  C      -2.094399     -1.285358      0.709064
  C      -2.245556     -1.717405      2.030092
  C      -1.782402     -0.907585      3.181371
  O      -1.358377     -1.334468      4.233089
  C      -1.871306      0.602990      3.010489
  O      -1.276182      1.280853      2.241402
  Br     -3.158944      1.336609      4.361858
  N      -2.751030     -2.936036      2.307194
  C      -6.045791     -5.752393      4.076762
  C      -7.192433     -6.575739      4.161554
  C      -8.434948     -5.981096      3.997338
  C      -8.539623     -4.603991      3.756465
  C      -7.358542     -3.870446      3.605948
  C      -7.506689     -2.413970      3.287321
  O      -8.241842     -1.674159      3.931948
  C      -6.754028     -1.860744      2.062140
  O      -5.587590     -1.880201      1.871421
  Br     -8.024666     -1.039456      0.810493
  N      -6.146781     -4.433842      3.723454
  C      -1.993404     -5.105176      5.712443
  C      -0.991213     -5.704848      6.503830
  C      -1.264889     -5.952406      7.840245
  C      -2.535258     -5.668630      8.345223
  C      -3.484519     -5.064586      7.510970
  C      -4.861046     -4.969138      8.082648
  O      -5.160561     -5.497729      9.135260
  C      -5.961012     -4.160174      7.373835
  O      -5.823322     -3.062958      6.892317
  Br     -7.705189     -4.971520      7.514268
  N      -3.195160     -4.711347      6.235927
  H      -3.416878     -4.032006     -0.843328
  H      -2.338187     -1.838184     -1.365799
  H      -1.643313     -0.319353      0.491991
  H      -7.099980     -7.640564      4.371258
  H      -9.339968     -6.586046      4.075270
  H      -9.502541     -4.107130      3.654576
  H      -0.030613     -5.968443      6.063072
  H      -0.507897     -6.404286      8.482756
  H      -2.820266     -5.926368      9.362972
  N      -3.992941     -2.509744      4.575162
  N      -3.695423     -1.853581      5.802432
  H      -2.715463     -2.023853      6.077723
  H      -4.336333     -2.193326      6.569944
  H      -3.798716     -0.816756      5.669573
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.320637471394
  N      -3.869561     -4.749301      1.882565
  C      -4.170996     -5.977282      1.192905
  C      -2.989862     -6.960225      1.352024
  N      -2.673615     -7.205687      2.739807
  C      -3.581024     -8.047618      3.490286
  C      -4.248745     -7.330861      4.681549
  N      -4.753219     -6.028638      4.315475
  Mo     -3.814230     -4.214521      3.905095
  N      -1.958265     -4.875935      4.375317
  C      -0.989943     -5.488843      3.493232
  C      -1.331420     -6.981350      3.218429
  H       0.031652     -5.425083      3.905652
  H      -0.989761     -4.927676      2.549172
  H      -1.202286     -7.551435      4.151438
  H      -0.571932     -7.359075      2.506102
  H      -5.046979     -7.971439      5.091509
  H      -3.508590     -7.205261      5.488006
  H      -4.366073     -8.395323      2.801833
  H      -3.072350     -8.953048      3.874308
  H      -4.374672     -5.802530      0.123136
  H      -5.081537     -6.418860      1.624309
  H      -2.103316     -6.531037      0.859593
  H      -3.238754     -7.896401      0.812989
  C      -3.221764     -3.714992      1.305217
  C      -3.050622     -3.373169     -0.054780
  C      -2.468023     -2.146153     -0.331863
  C      -2.083204     -1.286689      0.712177
  C      -2.230642     -1.723843      2.032087
  C      -1.759170     -0.932618      3.182108
  O      -1.347301     -1.410446      4.243419
  C      -1.813091      0.609127      3.026430
  O      -1.217713      1.342955      2.320226
  Br     -3.102820      1.364851      4.388977
  N      -2.745788     -2.934762      2.305800
  C      -6.052664     -5.738282      4.077346
  C      -7.199093     -6.560469      4.162655
  C      -8.440612     -5.971412      3.993650
  C      -8.541580     -4.595526      3.751640
  C      -7.360491     -3.865531      3.603692
  C      -7.514521     -2.415515      3.287459
  O      -8.237321     -1.684921      3.925245
  C      -6.792081     -1.865064      2.026177
  O      -5.609356     -1.851973      1.808744
  Br     -8.134375     -1.113058      0.716819
  N      -6.146948     -4.421487      3.716516
  C      -1.972120     -5.099094      5.714666
  C      -0.963565     -5.701710      6.499466
  C      -1.231035     -5.956086      7.835045
  C      -2.502148     -5.673840      8.347671
  C      -3.456440     -5.067231      7.520801
  C      -4.834708     -4.979526      8.099790
  O      -5.118564     -5.517882      9.170141
  C      -5.947277     -4.196078      7.402612
  O      -5.821208     -3.078862      6.924102
  Br     -7.690677     -5.080812      7.562299
  N      -3.171797     -4.707867      6.245122
  H      -3.413086     -4.024953     -0.847843
  H      -2.327152     -1.828400     -1.365874
  H      -1.625330     -0.323772      0.496161
  H      -7.103965     -7.623009      4.377280
  H      -9.345166     -6.575680      4.069297
  H      -9.503060     -4.097236      3.647011
  H      -0.006241     -5.966141      6.050685
  H      -0.471762     -6.411337      8.472751
  H      -2.782549     -5.937946      9.365818
  N      -4.022144     -2.502190      4.560178
  N      -3.754847     -1.826755      5.781780
  H      -2.792379     -1.990046      6.112078
  H      -4.438184     -2.137783      6.490042
  H      -3.834668     -0.815485      5.620128
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.323735483054
  N      -3.870378     -4.756023      1.887050
  C      -4.174393     -5.983872      1.198592
  C      -2.994974     -6.966773      1.357411
  N      -2.677440     -7.204811      2.746075
  C      -3.583551     -8.048376      3.496304
  C      -4.253322     -7.330140      4.684947
  N      -4.757426     -6.027059      4.318685
  Mo     -3.808242     -4.229480      3.907109
  N      -1.953756     -4.883152      4.374367
  C      -0.987802     -5.494964      3.491882
  C      -1.333240     -6.987082      3.221238
  H       0.033986     -5.431036      3.902241
  H      -0.990591     -4.935211      2.546668
  H      -1.204650     -7.553660      4.156424
  H      -0.577858     -7.370573      2.507864
  H      -5.053014     -7.968371      5.094689
  H      -3.514531     -7.203740      5.491916
  H      -4.367934     -8.396425      2.807555
  H      -3.074442     -8.952574      3.880458
  H      -4.378872     -5.806425      0.129630
  H      -5.084908     -6.423527      1.630615
  H      -2.110275     -6.539420      0.862340
  H      -3.244570     -7.904873      0.823330
  C      -3.226028     -3.719934      1.311946
  C      -3.058529     -3.372497     -0.046608
  C      -2.480249     -2.143118     -0.321561
  C      -2.096613     -1.284082      0.722545
  C      -2.241443     -1.724462      2.041155
  C      -1.777188     -0.925796      3.193437
  O      -1.367717     -1.384922      4.254538
  C      -1.828083      0.601131      3.031621
  O      -1.197554      1.311764      2.320057
  Br     -3.135346      1.336650      4.353539
  N      -2.750019     -2.940921      2.314037
  C      -6.056610     -5.736055      4.065300
  C      -7.206010     -6.554720      4.142527
  C      -8.444341     -5.957658      3.965994
  C      -8.539410     -4.581973      3.721948
  C      -7.354252     -3.856288      3.577757
  C      -7.490951     -2.400749      3.260465
  O      -8.189514     -1.659499      3.910052
  C      -6.773803     -1.853862      2.016594
  O      -5.603261     -1.849007      1.797396
  Br     -8.100318     -1.074409      0.796781
  N      -6.145616     -4.420745      3.699737
  C      -1.965002     -5.101736      5.714794
  C      -0.954010     -5.698990      6.496891
  C      -1.213818     -5.944622      7.836549
  C      -2.479854     -5.659760      8.352705
  C      -3.440423     -5.062119      7.525934
  C      -4.811015     -4.968188      8.117326
  O      -5.077353     -5.452285      9.207057
  C      -5.949348     -4.234381      7.392866
  O      -5.860905     -3.145555      6.883346
  Br     -7.659747     -5.123364      7.563117
  N      -3.163729     -4.710398      6.247424
  H      -3.420553     -4.022817     -0.840872
  H      -2.343276     -1.822716     -1.354415
  H      -1.645106     -0.317784      0.508418
  H      -7.117700     -7.617870      4.358224
  H      -9.352220     -6.558047      4.036835
  H      -9.498628     -4.080694      3.612753
  H       0.001459     -5.961781      6.044581
  H      -0.451262     -6.393019      8.474290
  H      -2.754302     -5.914681      9.374439
  N      -4.031285     -2.514663      4.555067
  N      -3.771530     -1.838396      5.784300
  H      -2.795146     -1.981262      6.092403
  H      -4.430954     -2.178819      6.521452
  H      -3.893984     -0.813457      5.633552
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.321760342060
  N      -3.862581     -4.754930      1.894477
  C      -4.176561     -5.979101      1.200060
  C      -3.001279     -6.968875      1.355641
  N      -2.685966     -7.207298      2.745846
  C      -3.597500     -8.049751      3.492230
  C      -4.261381     -7.332392      4.683858
  N      -4.757863     -6.022832      4.322720
  Mo     -3.797282     -4.240217      3.912828
  N      -1.952244     -4.888784      4.374922
  C      -0.986598     -5.508353      3.492495
  C      -1.340010     -6.999449      3.222690
  H       0.035342     -5.446890      3.902679
  H      -0.988422     -4.951079      2.545292
  H      -1.218632     -7.566604      4.159304
  H      -0.584738     -7.389083      2.510969
  H      -5.062848     -7.968425      5.093484
  H      -3.520618     -7.212437      5.490893
  H      -4.383903     -8.389494      2.800575
  H      -3.093497     -8.959980      3.871918
  H      -4.382601     -5.795195      0.132534
  H      -5.089714     -6.414897      1.632222
  H      -2.114305     -6.544851      0.859953
  H      -3.253885     -7.907840      0.822982
  C      -3.215814     -3.721468      1.317218
  C      -3.049235     -3.366696     -0.040030
  C      -2.468817     -2.136771     -0.310146
  C      -2.087108     -1.279957      0.735965
  C      -2.234668     -1.725160      2.052623
  C      -1.785192     -0.917966      3.209512
  O      -1.367433     -1.332823      4.261245
  C      -1.909925      0.590276      3.049733
  O      -1.286457      1.280141      2.321309
  Br     -3.334769      1.305839      4.350370
  N      -2.736648     -2.945902      2.319733
  C      -6.058484     -5.732235      4.063644
  C      -7.210326     -6.547725      4.136913
  C      -8.447512     -5.942642      3.963528
  C      -8.538890     -4.562463      3.728522
  C      -7.348749     -3.841334      3.585442
  C      -7.472629     -2.379899      3.277129
  O      -8.166550     -1.629308      3.933542
  C      -6.756860     -1.843629      2.004338
  O      -5.597280     -1.848900      1.783109
  Br     -8.082995     -1.103363      0.673259
  N      -6.143037     -4.416870      3.700725
  C      -1.961209     -5.104557      5.716238
  C      -0.949528     -5.700848      6.499244
  C      -1.206498     -5.942027      7.839061
  C      -2.470172     -5.651033      8.358102
  C      -3.427428     -5.049189      7.532993
  C      -4.790290     -4.941325      8.126713
  O      -5.065404     -5.381132      9.217956
  C      -5.920282     -4.228498      7.373912
  O      -5.847540     -3.145616      6.877252
  Br     -7.609981     -5.156493      7.509483
  N      -3.155766     -4.704692      6.249008
  H      -3.411981     -4.012634     -0.838471
  H      -2.332390     -1.814058     -1.342992
  H      -1.639400     -0.309935      0.526488
  H      -7.128161     -7.613374      4.349558
  H      -9.358236     -6.540542      4.033630
  H      -9.497310     -4.055717      3.626033
  H       0.004927     -5.969924      6.048313
  H      -0.442879     -6.394732      8.473685
  H      -2.744083     -5.901430      9.380926
  N      -4.023894     -2.518502      4.554949
  N      -3.741810     -1.870684      5.783420
  H      -2.765637     -2.026783      6.068304
  H      -4.386818     -2.223634      6.535238
  H      -3.856495     -0.851149      5.648384
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.324377918976
  N      -3.864397     -4.758406      1.886285
  C      -4.173643     -5.984052      1.194747
  C      -3.001747     -6.975824      1.363343
  N      -2.694418     -7.204413      2.756982
  C      -3.605102     -8.048471      3.502914
  C      -4.273016     -7.329646      4.692162
  N      -4.768823     -6.021802      4.328229
  Mo     -3.797940     -4.241189      3.906816
  N      -1.942588     -4.890122      4.375202
  C      -0.984264     -5.514847      3.490756
  C      -1.345812     -7.004787      3.230143
  H       0.040147     -5.457563      3.896115
  H      -0.986393     -4.960006      2.542409
  H      -1.225997     -7.566154      4.169898
  H      -0.594555     -7.403819      2.519792
  H      -5.076524     -7.964964      5.099457
  H      -3.534628     -7.207478      5.500469
  H      -4.389817     -8.391953      2.811879
  H      -3.099624     -8.956166      3.885213
  H      -4.369488     -5.804774      0.124414
  H      -5.091535     -6.416881      1.620853
  H      -2.110571     -6.557386      0.869715
  H      -3.254116     -7.917304      0.835237
  C      -3.220093     -3.720296      1.313588
  C      -3.052353     -3.365137     -0.043477
  C      -2.473744     -2.134130     -0.311975
  C      -2.094409     -1.278301      0.737378
  C      -2.241241     -1.724642      2.054262
  C      -1.793515     -0.918989      3.211398
  O      -1.394522     -1.365141      4.276139
  C      -1.865239      0.616772      3.048189
  O      -1.213410      1.311817      2.340631
  Br     -3.226314      1.352295      4.320110
  N      -2.743592     -2.946147      2.319390
  C      -6.065520     -5.727913      4.054791
  C      -7.219247     -6.540235      4.125524
  C      -8.453821     -5.934945      3.940989
  C      -8.539779     -4.556906      3.699822
  C      -7.348205     -3.839669      3.559502
  C      -7.465057     -2.377785      3.253268
  O      -8.135090     -1.618085      3.938717
  C      -6.763506     -1.842886      1.990342
  O      -5.603430     -1.836360      1.757066
  Br     -8.106149     -1.097107      0.742893
  N      -6.143838     -4.414590      3.681746
  C      -1.948379     -5.101826      5.716427
  C      -0.931834     -5.696330      6.493865
  C      -1.181523     -5.936125      7.835642
  C      -2.443036     -5.644037      8.360319
  C      -3.407731     -5.046313      7.539214
  C      -4.768752     -4.941982      8.144031
  O      -5.018307     -5.355661      9.262028
  C      -5.925051     -4.280045      7.389178
  O      -5.879495     -3.200302      6.862967
  Br     -7.595918     -5.267221      7.562702
  N      -3.142586     -4.703929      6.253830
  H      -3.413633     -4.011846     -0.841796
  H      -2.335533     -1.808885     -1.343781
  H      -1.646950     -0.308186      0.528510
  H      -7.138991     -7.603899      4.344854
  H      -9.366015     -6.530156      4.007307
  H      -9.496057     -4.048887      3.590090
  H       0.019666     -5.964525      6.035308
  H      -0.415497     -6.386503      8.468529
  H      -2.710820     -5.892499      9.385456
  N      -4.049577     -2.525474      4.548043
  N      -3.797186     -1.860595      5.783133
  H      -2.824024     -1.999278      6.093948
  H      -4.456909     -2.213229      6.514580
  H      -3.923666     -0.842006      5.637973
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.322271474217
  N      -3.868803     -4.761028      1.887215
  C      -4.177627     -5.984214      1.194570
  C      -3.007476     -6.971020      1.368261
  N      -2.703674     -7.191910      2.764035
  C      -3.614600     -8.039045      3.506354
  C      -4.283784     -7.322312      4.695396
  N      -4.776747     -6.013829      4.330670
  Mo     -3.793801     -4.250566      3.904354
  N      -1.936457     -4.891547      4.372384
  C      -0.982089     -5.515530      3.488049
  C      -1.351886     -7.003285      3.233445
  H       0.042624     -5.459730      3.889477
  H      -0.987946     -4.963915      2.538289
  H      -1.233884     -7.560919      4.174910
  H      -0.607284     -7.409945      2.523286
  H      -5.089290     -7.956059      5.100604
  H      -3.547167     -7.200553      5.504937
  H      -4.398256     -8.379964      2.813238
  H      -3.109902     -8.946886      3.886590
  H      -4.370914     -5.803665      0.124472
  H      -5.094483     -6.416202      1.618041
  H      -2.118621     -6.552497      0.877148
  H      -3.256308     -7.912867      0.842887
  C      -3.225891     -3.719123      1.319676
  C      -3.062040     -3.356970     -0.034965
  C      -2.481036     -2.126596     -0.297684
  C      -2.091936     -1.281472      0.754376
  C      -2.237470     -1.734468      2.068571
  C      -1.772724     -0.953214      3.226698
  O      -1.376891     -1.422063      4.290204
  C      -1.801622      0.556309      3.072643
  O      -1.135736      1.293760      2.428027
  Br     -3.205288      1.277998      4.342530
  N      -2.745369     -2.952410      2.329746
  C      -6.070323     -5.721599      4.043514
  C      -7.223208     -6.534510      4.107746
  C      -8.456099     -5.930682      3.921735
  C      -8.540616     -4.555203      3.679413
  C      -7.348997     -3.841009      3.540655
  C      -7.469116     -2.382614      3.235623
  O      -8.122091     -1.639338      3.896754
  C      -6.802329     -1.840764      1.956505
  O      -5.627480     -1.806646      1.695631
  Br     -8.201591     -1.117621      0.768291
  N      -6.146186     -4.411736      3.664340
  C      -1.933203     -5.100854      5.714128
  C      -0.910225     -5.690939      6.487311
  C      -1.148683     -5.923764      7.833475
  C      -2.405720     -5.628315      8.367487
  C      -3.377876     -5.039293      7.548104
  C      -4.733873     -4.922319      8.165440
  O      -4.960465     -5.278737      9.313605
  C      -5.921063     -4.320417      7.383255
  O      -5.911774     -3.249462      6.801725
  Br     -7.551920     -5.265101      7.575573
  N      -3.124776     -4.705729      6.260061
  H      -3.426722     -3.998064     -0.834949
  H      -2.344584     -1.795698     -1.327437
  H      -1.636274     -0.315925      0.549510
  H      -7.143346     -7.597038      4.327889
  H      -9.367524     -6.525383      3.985154
  H      -9.495669     -4.047226      3.566903
  H       0.038567     -5.957682      6.024517
  H      -0.376809     -6.367807      8.462759
  H      -2.665171     -5.867404      9.397054
  N      -4.077258     -2.536333      4.533591
  N      -3.846311     -1.854137      5.774596
  H      -2.870308     -1.973955      6.105530
  H      -4.510558     -2.209258      6.495780
  H      -3.990768     -0.827820      5.625974
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.325142431881
  N      -3.866805     -4.758867      1.886928
  C      -4.178127     -5.982107      1.193217
  C      -3.011204     -6.975329      1.371290
  N      -2.712263     -7.192667      2.769191
  C      -3.625278     -8.039319      3.510572
  C      -4.292413     -7.321132      4.700496
  N      -4.781313     -6.010349      4.335854
  Mo     -3.790663     -4.251020      3.904586
  N      -1.935352     -4.893580      4.374887
  C      -0.982754     -5.524711      3.489573
  C      -1.358804     -7.011682      3.238151
  H       0.043273     -5.471800      3.889801
  H      -0.986993     -4.974721      2.538494
  H      -1.244863     -7.568056      4.181083
  H      -0.615330     -7.424551      2.528863
  H      -5.099283     -7.953438      5.105443
  H      -3.555238     -7.201312      5.510137
  H      -4.409606     -8.378838      2.817339
  H      -3.121931     -8.948702      3.890386
  H      -4.366978     -5.801890      0.122213
  H      -5.099589     -6.410601      1.614062
  H      -2.117859     -6.561814      0.880268
  H      -3.262488     -7.919415      0.848832
  C      -3.223764     -3.717744      1.317779
  C      -3.060802     -3.353393     -0.036505
  C      -2.479495     -2.122243     -0.297890
  C      -2.092079     -1.276860      0.754360
  C      -2.237510     -1.730853      2.068344
  C      -1.782939     -0.939770      3.227009
  O      -1.398408     -1.389398      4.294978
  C      -1.831069      0.577356      3.064237
  O      -1.159000      1.289740      2.397731
  Br     -3.246513      1.303612      4.303370
  N      -2.742596     -2.952079      2.327328
  C      -6.074508     -5.717301      4.041366
  C      -7.229861     -6.526535      4.104886
  C      -8.461193     -5.918514      3.910822
  C      -8.540872     -4.542224      3.664442
  C      -7.345563     -3.831583      3.527230
  C      -7.451950     -2.369519      3.222931
  O      -8.095072     -1.610189      3.910579
  C      -6.776144     -1.832845      1.953468
  O      -5.612380     -1.810466      1.700827
  Br     -8.152544     -1.101920      0.752342
  N      -6.144742     -4.408551      3.656193
  C      -1.931251     -5.097386      5.716740
  C      -0.907037     -5.686152      6.490018
  C      -1.142421     -5.915598      7.835826
  C      -2.397928     -5.616622      8.371641
  C      -3.370335     -5.027100      7.554593
  C      -4.722535     -4.911997      8.176844
  O      -4.946027     -5.247916      9.330338
  C      -5.909444     -4.348243      7.392738
  O      -5.918034     -3.287169      6.828742
  Br     -7.525077     -5.430887      7.592398
  N      -3.121288     -4.698260      6.261563
  H      -3.426312     -3.993201     -0.837551
  H      -2.343934     -1.790009     -1.327364
  H      -1.640033     -0.308865      0.549841
  H      -7.154699     -7.588969      4.330212
  H      -9.375307     -6.510406      3.973092
  H      -9.494609     -4.031629      3.548313
  H       0.040692     -5.956254      6.026076
  H      -0.369855     -6.361344      8.463692
  H      -2.655744     -5.853686      9.402067
  N      -4.074271     -2.534821      4.533311
  N      -3.843171     -1.870074      5.776047
  H      -2.873580     -1.997639      6.104076
  H      -4.510460     -2.232620      6.492667
  H      -3.981204     -0.852099      5.632266
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13886.970993298253
  N      -3.859352     -4.761116      1.878290
  C      -4.170347     -5.984768      1.183567
  C      -3.008781     -6.985561      1.370372
  N      -2.718860     -7.198200      2.771649
  C      -3.633702     -8.047649      3.509718
  C      -4.298802     -7.330866      4.701687
  N      -4.789552     -6.019964      4.342766
  Mo     -3.791091     -4.256249      3.902847
  N      -1.925729     -4.900457      4.373149
  C      -0.980916     -5.539227      3.484395
  C      -1.363982     -7.025728      3.241584
  H       0.047528     -5.489397      3.880965
  H      -0.984184     -4.991609      2.531759
  H      -1.255656     -7.576731      4.188767
  H      -0.621034     -7.448961      2.535650
  H      -5.106017     -7.963938      5.105864
  H      -3.559998     -7.213117      5.509823
  H      -4.420060     -8.383660      2.816708
  H      -3.131160     -8.959752      3.885992
  H      -4.348716     -5.804282      0.110120
  H      -5.099282     -6.408646      1.597409
  H      -2.109176     -6.576289      0.882126
  H      -3.260957     -7.931452      0.849599
  C      -3.215774     -3.718037      1.314023
  C      -3.049618     -3.348557     -0.040634
  C      -2.477649     -2.110952     -0.297411
  C      -2.102792     -1.261681      0.763494
  C      -2.242061     -1.725830      2.074691
  C      -1.811576     -0.923039      3.245996
  O      -1.430110     -1.388492      4.311938
  C      -1.874245      0.641761      3.100481
  O      -1.185197      1.326405      2.414145
  Br     -3.257345      1.369672      4.316360
  N      -2.738086     -2.952338      2.326085
  C      -6.080145     -5.723514      4.047203
  C      -7.238043     -6.528443      4.115486
  C      -8.468497     -5.914972      3.923841
  C      -8.544211     -4.536069      3.680735
  C      -7.347423     -3.828813      3.537153
  C      -7.441995     -2.362685      3.233756
  O      -8.074679     -1.582337      3.950971
  C      -6.762231     -1.848537      1.939035
  O      -5.611918     -1.830487      1.694826
  Br     -8.129640     -1.169839      0.642877
  N      -6.147306     -4.413900      3.658450
  C      -1.921881     -5.107061      5.715889
  C      -0.897400     -5.694777      6.486063
  C      -1.134890     -5.927190      7.832132
  C      -2.388077     -5.623498      8.369819
  C      -3.358016     -5.027025      7.554161
  C      -4.705110     -4.885063      8.170136
  O      -4.937532     -5.164864      9.319659
  C      -5.885757     -4.330693      7.356237
  O      -5.903364     -3.268424      6.777535
  Br     -7.481213     -5.341739      7.534739
  N      -3.110148     -4.703573      6.263074
  H      -3.410674     -3.989029     -0.845252
  H      -2.344319     -1.774088     -1.325914
  H      -1.664454     -0.282887      0.566863
  H      -7.164718     -7.590793      4.344286
  H      -9.385156     -6.503701      3.989055
  H      -9.497030     -4.021076      3.568491
  H       0.047792     -5.970363      6.018385
  H      -0.365234     -6.378498      8.459475
  H      -2.644349     -5.858602      9.401360
  N      -4.098642     -2.547567      4.543796
  N      -3.850881     -1.898980      5.792987
  H      -2.877996     -2.041586      6.105427
  H      -4.518699     -2.268629      6.516329
  H      -3.986615     -0.878110      5.662638
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.322712800982
  N      -3.859850     -4.759913      1.882562
  C      -4.170742     -5.983208      1.186699
  C      -3.009163     -6.984111      1.371102
  N      -2.718814     -7.198003      2.771962
  C      -3.633748     -8.048205      3.509207
  C      -4.299059     -7.332302      4.701770
  N      -4.790037     -6.021553      4.343455
  Mo     -3.791623     -4.257139      3.904224
  N      -1.925745     -4.901688      4.374545
  C      -0.980396     -5.540082      3.485731
  C      -1.363744     -7.026189      3.242041
  H       0.047992     -5.490504      3.882427
  H      -0.983576     -4.991835      2.533555
  H      -1.255679     -7.578014      4.188738
  H      -0.620805     -7.448971      2.535862
  H      -5.106272     -7.965680      5.105496
  H      -3.560327     -7.215036      5.510010
  H      -4.420197     -8.383641      2.815983
  H      -3.131068     -8.960621      3.884507
  H      -4.349599     -5.801567      0.113502
  H      -5.099439     -6.407521      1.600502
  H      -2.109887     -6.574253      0.882731
  H      -3.261671     -7.929334      0.849291
  C      -3.216468     -3.717311      1.316625
  C      -3.050026     -3.347003     -0.038008
  C      -2.477622     -2.110159     -0.295911
  C      -2.101594     -1.260738      0.764015
  C      -2.240428     -1.723564      2.075436
  C      -1.806966     -0.917112      3.243667
  O      -1.424459     -1.380764      4.310300
  C      -1.867607      0.647807      3.094269
  O      -1.178314      1.329301      2.405028
  Br     -3.247331      1.382025      4.310142
  N      -2.738115     -2.951338      2.329087
  C      -6.080498     -5.724936      4.047887
  C      -7.238164     -6.530005      4.115751
  C      -8.468907     -5.916803      3.924351
  C      -8.545150     -4.537763      3.681862
  C      -7.348665     -3.830054      3.538609
  C      -7.443437     -2.363692      3.235950
  O      -8.076641     -1.583349      3.953792
  C      -6.763232     -1.849100      1.941329
  O      -5.612944     -1.831032      1.697657
  Br     -8.129986     -1.170144      0.644448
  N      -6.148017     -4.415022      3.659674
  C      -1.922311     -5.108934      5.716885
  C      -0.897775     -5.697092      6.486675
  C      -1.135001     -5.930478      7.832656
  C      -2.388065     -5.627262      8.370833
  C      -3.358069     -5.030353      7.555456
  C      -4.705462     -4.888479      8.170540
  O      -4.939188     -5.168129      9.319734
  C      -5.884793     -4.334053      7.354509
  O      -5.901267     -3.272178      6.774830
  Br     -7.480340     -5.344530      7.530292
  N      -3.110452     -4.705992      6.264371
  H      -3.411506     -3.987391     -0.842507
  H      -2.344594     -1.774069     -1.324718
  H      -1.662547     -0.282381      0.566554
  H      -7.164593     -7.592449      4.344075
  H      -9.385359     -6.505887      3.989309
  H      -9.498154     -4.023022      3.569876
  H       0.047404     -5.972338      6.018751
  H      -0.365147     -6.382195      8.459457
  H      -2.644176     -5.863110      9.402227
  N      -4.098828     -2.552898      4.542475
  N      -3.855352     -1.895491      5.787804
  H      -2.882575     -2.031987      6.104527
  H      -4.523819     -2.260070      6.513579
  H      -3.994741     -0.875229      5.645628
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.322332719375
  N      -3.857370     -4.754293      1.883946
  C      -4.173605     -5.974371      1.186616
  C      -3.013687     -6.974332      1.371346
  N      -2.723426     -7.188556      2.771572
  C      -3.641041     -8.035059      3.506586
  C      -4.305939     -7.317432      4.697467
  N      -4.788758     -6.002694      4.334898
  Mo     -3.786514     -4.251725      3.901816
  N      -1.932547     -4.892473      4.374601
  C      -0.985228     -5.532017      3.488281
  C      -1.369674     -7.017917      3.243631
  H       0.041887     -5.482913      3.885962
  H      -0.988139     -4.985021      2.535085
  H      -1.263619     -7.570264      4.190215
  H      -0.627291     -7.440623      2.538813
  H      -5.115457     -7.947871      5.099507
  H      -3.569148     -7.201991      5.508309
  H      -4.426149     -8.367423      2.810664
  H      -3.142863     -8.948529      3.883428
  H      -4.354316     -5.791015      0.114958
  H      -5.100689     -6.397250      1.600823
  H      -2.116155     -6.566797      0.884131
  H      -3.267265     -7.918353      0.850519
  C      -3.209883     -3.715118      1.316139
  C      -3.043026     -3.346172     -0.036281
  C      -2.464253     -2.114087     -0.293467
  C      -2.082461     -1.270359      0.759161
  C      -2.227151     -1.728899      2.071170
  C      -1.789605     -0.933016      3.232922
  O      -1.414778     -1.371083      4.307122
  C      -1.846727      0.571093      3.064849
  O      -1.171919      1.278245      2.401163
  Br     -3.275886      1.279962      4.278122
  N      -2.729539     -2.952529      2.328498
  C      -6.080140     -5.708741      4.032958
  C      -7.236929     -6.517091      4.093619
  C      -8.467052     -5.909708      3.895069
  C      -8.544472     -4.535281      3.646121
  C      -7.347837     -3.827378      3.509996
  C      -7.451050     -2.369934      3.198737
  O      -8.081855     -1.613973      3.859337
  C      -6.780195     -1.840064      1.932074
  O      -5.605715     -1.805059      1.674710
  Br     -8.170503     -1.132387      0.731898
  N      -6.146368     -4.402150      3.641846
  C      -1.926754     -5.098821      5.715084
  C      -0.900556     -5.690893      6.486069
  C      -1.128537     -5.920174      7.831648
  C      -2.379282     -5.612112      8.373353
  C      -3.354286     -5.018914      7.562457
  C      -4.696443     -4.895616      8.214033
  O      -4.884513     -5.205776      9.399599
  C      -5.911017     -4.377395      7.452939
  O      -5.947121     -3.320414      6.889592
  Br     -7.500514     -5.520850      7.704639
  N      -3.113730     -4.695527      6.261933
  H      -3.406875     -3.983186     -0.840003
  H      -2.328630     -1.778813     -1.322052
  H      -1.637470     -0.299830      0.557427
  H      -7.164000     -7.578660      4.322503
  H      -9.381580     -6.500678      3.955643
  H      -9.497273     -4.024517      3.525530
  H       0.043212     -5.967076      6.017397
  H      -0.354795     -6.370771      8.455196
  H      -2.631971     -5.844575      9.406380
  N      -4.087854     -2.536298      4.530782
  N      -3.851584     -1.867783      5.770953
  H      -2.888152     -2.001812      6.106007
  H      -4.523462     -2.221610      6.481434
  H      -3.977204     -0.851372      5.618201
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.325583943353
  N      -3.868083     -4.757547      1.885089
  C      -4.179917     -5.979789      1.188699
  C      -3.016721     -6.975216      1.373785
  N      -2.724836     -7.185903      2.775000
  C      -3.637671     -8.036387      3.513910
  C      -4.301155     -7.319810      4.707243
  N      -4.790321     -6.009401      4.343540
  Mo     -3.792218     -4.254517      3.901492
  N      -1.932530     -4.894389      4.372841
  C      -0.984561     -5.531226      3.486096
  C      -1.368698     -7.015687      3.242520
  H       0.042761     -5.479691      3.882904
  H      -0.990311     -4.984404      2.533351
  H      -1.260157     -7.567328      4.188475
  H      -0.628835     -7.438589      2.535777
  H      -5.107506     -7.952081      5.113437
  H      -3.562016     -7.199839      5.514854
  H      -4.423811     -8.372768      2.821485
  H      -3.134044     -8.947386      3.888891
  H      -4.361418     -5.799092      0.116727
  H      -5.104787     -6.405573      1.604429
  H      -2.120723     -6.564497      0.885444
  H      -3.266496     -7.921234      0.854128
  C      -3.226324     -3.715392      1.316284
  C      -3.066462     -3.343566     -0.036341
  C      -2.484781     -2.111127     -0.293040
  C      -2.093458     -1.272061      0.763183
  C      -2.239365     -1.731218      2.075607
  C      -1.782923     -0.950211      3.238348
  O      -1.413151     -1.409763      4.307524
  C      -1.811623      0.565259      3.081638
  O      -1.136214      1.289958      2.429098
  Br     -3.236045      1.306619      4.326945
  N      -2.742999     -2.953869      2.328154
  C      -6.081635     -5.719433      4.041818
  C      -7.237158     -6.526492      4.108207
  C      -8.467860     -5.918139      3.909168
  C      -8.545702     -4.543103      3.654588
  C      -7.349610     -3.835205      3.512973
  C      -7.448147     -2.371665      3.206693
  O      -8.080959     -1.600848      3.910462
  C      -6.773182     -1.842287      1.933194
  O      -5.611334     -1.816626      1.686013
  Br     -8.144214     -1.121723      0.731261
  N      -6.149764     -4.413959      3.644908
  C      -1.923855     -5.095948      5.715149
  C      -0.895834     -5.681249      6.486225
  C      -1.125128     -5.905827      7.834095
  C      -2.377185     -5.601196      8.376127
  C      -3.350094     -5.012293      7.560978
  C      -4.698308     -4.880406      8.180782
  O      -4.924804     -5.153967      9.341615
  C      -5.887066     -4.360542      7.367217
  O      -5.925214     -3.301560      6.798766
  Br     -7.463137     -5.508357      7.530239
  N      -3.110323     -4.693832      6.264563
  H      -3.433998     -3.979173     -0.839896
  H      -2.350290     -1.774803     -1.321612
  H      -1.638773     -0.304935      0.562406
  H      -7.163856     -7.587251      4.341789
  H      -9.382527     -6.508644      3.974329
  H      -9.498866     -4.032274      3.535202
  H       0.049408     -5.954817      6.019861
  H      -0.350364     -6.351778      8.458512
  H      -2.630465     -5.831212      9.409264
  N      -4.095257     -2.545286      4.535936
  N      -3.863137     -1.884380      5.785610
  H      -2.897192     -2.024636      6.126053
  H      -4.541682     -2.241167      6.493964
  H      -3.989817     -0.863382      5.641702
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.325769607703
  N      -3.860379     -4.752207      1.877285
  C      -4.173293     -5.973914      1.180421
  C      -3.017270     -6.975687      1.375573
  N      -2.737398     -7.180875      2.780091
  C      -3.655242     -8.034416      3.511564
  C      -4.317154     -7.319547      4.707174
  N      -4.804080     -6.007163      4.346371
  Mo     -3.791530     -4.255720      3.896864
  N      -1.927077     -4.901658      4.372900
  C      -0.984824     -5.545474      3.485745
  C      -1.379243     -7.027412      3.249364
  H       0.043045     -5.498881      3.881030
  H      -0.986967     -5.000499      2.532245
  H      -1.278352     -7.574008      4.198984
  H      -0.644064     -7.463975      2.545924
  H      -5.126426     -7.950580      5.109906
  H      -3.578084     -7.204424      5.515353
  H      -4.442963     -8.362378      2.816739
  H      -3.155775     -8.950147      3.881710
  H      -4.342757     -5.792242      0.106415
  H      -5.105998     -6.393076      1.587157
  H      -2.115467     -6.569386      0.893079
  H      -3.267575     -7.922405      0.857377
  C      -3.212566     -3.711041      1.314516
  C      -3.047875     -3.333125     -0.037810
  C      -2.470474     -2.098149     -0.290244
  C      -2.089171     -1.257338      0.771367
  C      -2.230848     -1.725482      2.080535
  C      -1.801058     -0.932503      3.254795
  O      -1.448413     -1.395489      4.328352
  C      -1.853072      0.621744      3.109565
  O      -1.151052      1.304497      2.437976
  Br     -3.263189      1.349783      4.304810
  N      -2.732359     -2.951079      2.329517
  C      -6.092008     -5.714457      4.037689
  C      -7.251795     -6.517479      4.104753
  C      -8.480332     -5.905328      3.901210
  C      -8.552955     -4.529275      3.647624
  C      -7.354372     -3.826120      3.504068
  C      -7.441363     -2.363398      3.194134
  O      -8.058783     -1.582014      3.893162
  C      -6.765205     -1.853120      1.904743
  O      -5.604405     -1.821277      1.660682
  Br     -8.138782     -1.192429      0.610505
  N      -6.155293     -4.409743      3.634534
  C      -1.915231     -5.104683      5.714145
  C      -0.884923     -5.694782      6.479627
  C      -1.105677     -5.918641      7.828580
  C      -2.348924     -5.600744      8.380712
  C      -3.325611     -5.008830      7.571228
  C      -4.659058     -4.849730      8.218450
  O      -4.851747     -5.060597      9.409692
  C      -5.881235     -4.400804      7.399273
  O      -5.962428     -3.368802      6.780194
  Br     -7.411453     -5.525578      7.640137
  N      -3.098233     -4.698282      6.269648
  H      -3.411949     -3.966974     -0.845791
  H      -2.337891     -1.758176     -1.318270
  H      -1.646020     -0.281701      0.577937
  H      -7.182134     -7.577958      4.343101
  H      -9.397649     -6.492780      3.965148
  H      -9.504404     -4.014305      3.525411
  H       0.054766     -5.977921      6.005974
  H      -0.329932     -6.371704      8.447710
  H      -2.593035     -5.823265      9.418252
  N      -4.116107     -2.557269      4.535303
  N      -3.876388     -1.913871      5.783311
  H      -2.912202     -2.069848      6.112668
  H      -4.562861     -2.274111      6.489702
  H      -4.000161     -0.895875      5.647785
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.327022483611
  N      -3.856087     -4.757539      1.876421
  C      -4.174480     -5.976569      1.176534
  C      -3.024582     -6.984085      1.379082
  N      -2.751029     -7.178866      2.787459
  C      -3.671040     -8.033264      3.515269
  C      -4.330419     -7.318309      4.711090
  N      -4.811720     -6.002521      4.352321
  Mo     -3.784672     -4.267671      3.894650
  N      -1.918087     -4.904323      4.370364
  C      -0.982963     -5.557438      3.480938
  C      -1.389879     -7.038736      3.254558
  H       0.047844     -5.514634      3.870515
  H      -0.987464     -5.018107      2.523575
  H      -1.295746     -7.578970      4.209122
  H      -0.658540     -7.488705      2.554253
  H      -5.142102     -7.946887      5.112947
  H      -3.591438     -7.205416      5.519694
  H      -4.459455     -8.356265      2.818602
  H      -3.174711     -8.951840      3.882559
  H      -4.338299     -5.792668      0.102051
  H      -5.111926     -6.389888      1.579243
  H      -2.119317     -6.584492      0.896482
  H      -3.276836     -7.933791      0.866673
  C      -3.207945     -3.712981      1.318901
  C      -3.044666     -3.327247     -0.030542
  C      -2.472229     -2.088576     -0.275985
  C      -2.091888     -1.253188      0.789785
  C      -2.231171     -1.728974      2.096208
  C      -1.807351     -0.941933      3.274586
  O      -1.466011     -1.405133      4.354209
  C      -1.842782      0.591757      3.126428
  O      -1.133240      1.292948      2.485322
  Br     -3.291666      1.316066      4.296385
  N      -2.728112     -2.957310      2.338687
  C      -6.097867     -5.708118      4.028651
  C      -7.260535     -6.506870      4.092464
  C      -8.485915     -5.890551      3.881756
  C      -8.552363     -4.515553      3.622607
  C      -7.349757     -3.819117      3.479494
  C      -7.426500     -2.354744      3.169651
  O      -8.020049     -1.566615      3.877214
  C      -6.770509     -1.851892      1.869604
  O      -5.612288     -1.809153      1.613076
  Br     -8.169214     -1.213226      0.616673
  N      -6.154393     -4.407071      3.614663
  C      -1.899829     -5.104904      5.712371
  C      -0.864315     -5.690065      6.473566
  C      -1.077305     -5.908479      7.825515
  C      -2.317150     -5.585885      8.384683
  C      -3.297406     -4.994157      7.578679
  C      -4.625812     -4.824714      8.229086
  O      -4.813863     -4.975651      9.420085
  C      -5.853528     -4.424959      7.409165
  O      -5.968874     -3.384198      6.813707
  Br     -7.338384     -5.647866      7.629329
  N      -3.078878     -4.694968      6.274043
  H      -3.408397     -3.957584     -0.841056
  H      -2.342675     -1.742040     -1.301510
  H      -1.652300     -0.275077      0.602107
  H      -7.196101     -7.566046      4.337247
  H      -9.405697     -6.474008      3.944740
  H      -9.501332     -3.997414      3.496798
  H       0.072232     -5.975432      5.995190
  H      -0.298393     -6.360310      8.441229
  H      -2.555321     -5.801499      9.424947
  N      -4.146116     -2.568405      4.529743
  N      -3.915728     -1.907573      5.781628
  H      -2.954251     -2.054342      6.132396
  H      -4.605987     -2.265725      6.477633
  H      -4.039919     -0.886360      5.640117
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.327628342766
  N      -3.862761     -4.753656      1.873409
  C      -4.180646     -5.970479      1.170423
  C      -3.033592     -6.978484      1.380443
  N      -2.766646     -7.167207      2.791139
  C      -3.686100     -8.024773      3.516171
  C      -4.338591     -7.311464      4.717223
  N      -4.819731     -5.996298      4.358219
  Mo     -3.786345     -4.272338      3.890107
  N      -1.920581     -4.908594      4.368753
  C      -0.987559     -5.564244      3.478724
  C      -1.402908     -7.041214      3.255729
  H       0.043351     -5.524535      3.866413
  H      -0.992753     -5.025248      2.521662
  H      -1.313036     -7.578997      4.211135
  H      -0.677899     -7.499183      2.556254
  H      -5.148376     -7.939495      5.122705
  H      -3.595813     -7.197343      5.521903
  H      -4.477442     -8.342868      2.821145
  H      -3.190460     -8.945407      3.877534
  H      -4.338169     -5.786443      0.095522
  H      -5.120274     -6.381858      1.567737
  H      -2.126183     -6.582111      0.901358
  H      -3.284271     -7.929442      0.871436
  C      -3.215567     -3.707167      1.317616
  C      -3.055731     -3.311552     -0.028231
  C      -2.476566     -2.073853     -0.265517
  C      -2.088356     -1.250120      0.803304
  C      -2.232516     -1.731754      2.107579
  C      -1.800433     -0.962961      3.287720
  O      -1.478742     -1.433543      4.365732
  C      -1.812494      0.558115      3.147209
  O      -1.094045      1.273827      2.531028
  Br     -3.275890      1.293442      4.321308
  N      -2.732582     -2.959701      2.340719
  C      -6.105172     -5.707860      4.024420
  C      -7.265937     -6.506351      4.089230
  C      -8.490658     -5.893910      3.867862
  C      -8.556652     -4.522942      3.594553
  C      -7.353978     -3.828592      3.448991
  C      -7.423388     -2.365423      3.134690
  O      -8.001125     -1.573168      3.850021
  C      -6.770078     -1.859690      1.848282
  O      -5.609083     -1.808216      1.593112
  Br     -8.172375     -1.216329      0.622539
  N      -6.159748     -4.413270      3.594346
  C      -1.895679     -5.103148      5.710935
  C      -0.855227     -5.683128      6.471010
  C      -1.057849     -5.888711      7.825286
  C      -2.291805     -5.553399      8.392356
  C      -3.273846     -4.967249      7.587946
  C      -4.595105     -4.775729      8.242875
  O      -4.769430     -4.860904      9.447417
  C      -5.837097     -4.437075      7.410327
  O      -5.994693     -3.420546      6.788248
  Br     -7.263350     -5.741996      7.639420
  N      -3.069805     -4.688611      6.276363
  H      -3.423090     -3.933480     -0.842340
  H      -2.345191     -1.721058     -1.288929
  H      -1.639904     -0.277094      0.618666
  H      -7.202741     -7.561820      4.346439
  H      -9.409444     -6.477249      3.932791
  H      -9.505116     -4.007506      3.460452
  H       0.077509     -5.974006      5.990089
  H      -0.275555     -6.337705      8.437709
  H      -2.522052     -5.753107      9.437133
  N      -4.162439     -2.575710      4.522196
  N      -3.937559     -1.935125      5.784756
  H      -2.984782     -2.098032      6.141754
  H      -4.639388     -2.296114      6.469631
  H      -4.053188     -0.914924      5.651494
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.328445138901
  N      -3.859402     -4.750320      1.868175
  C      -4.181006     -5.965502      1.162733
  C      -3.041674     -6.980285      1.382023
  N      -2.784716     -7.161076      2.796840
  C      -3.709536     -8.019788      3.517550
  C      -4.354631     -7.307211      4.722905
  N      -4.832433     -5.990294      4.364328
  Mo     -3.785551     -4.277755      3.884181
  N      -1.916314     -4.913992      4.365842
  C      -0.989073     -5.579197      3.475320
  C      -1.418105     -7.053244      3.261551
  H       0.043097     -5.543571      3.860122
  H      -0.993217     -5.044695      2.515614
  H      -1.337544     -7.584253      4.221811
  H      -0.699135     -7.527587      2.566376
  H      -5.165767     -7.932648      5.130563
  H      -3.608965     -7.195896      5.525336
  H      -4.504689     -8.326869      2.821820
  H      -3.219541     -8.946753      3.871554
  H      -4.329580     -5.779878      0.086806
  H      -5.126639     -6.369708      1.553832
  H      -2.129278     -6.589752      0.906677
  H      -3.293205     -7.933130      0.876611
  C      -3.208180     -3.702948      1.318938
  C      -3.047500     -3.297062     -0.024340
  C      -2.469142     -2.057659     -0.253969
  C      -2.082003     -1.239937      0.820628
  C      -2.227300     -1.729632      2.121894
  C      -1.805926     -0.964109      3.310402
  O      -1.497762     -1.438159      4.391871
  C      -1.815295      0.558416      3.175441
  O      -1.084286      1.268052      2.568074
  Br     -3.299102      1.288544      4.324063
  N      -2.725699     -2.960613      2.347080
  C      -6.115598     -5.703182      4.021686
  C      -7.279883     -6.497115      4.090828
  C      -8.502667     -5.881764      3.863462
  C      -8.564134     -4.512341      3.578076
  C      -7.358345     -3.824276      3.427466
  C      -7.416982     -2.360630      3.109303
  O      -7.981449     -1.558898      3.819564
  C      -6.768405     -1.871301      1.804471
  O      -5.608424     -1.809111      1.552933
  Br     -8.172955     -1.264021      0.567233
  N      -6.166420     -4.413364      3.576592
  C      -1.884023     -5.104844      5.707997
  C      -0.839295     -5.683550      6.464751
  C      -1.030439     -5.877865      7.822855
  C      -2.256438     -5.531300      8.400764
  C      -3.241864     -4.950558      7.597599
  C      -4.555557     -4.737467      8.258007
  O      -4.719913     -4.748375      9.466968
  C      -5.809900     -4.483682      7.415141
  O      -6.019243     -3.481783      6.784476
  Br     -7.159570     -5.865270      7.655906
  N      -3.052411     -4.686076      6.281822
  H      -3.413990     -3.913775     -0.843469
  H      -2.339304     -1.699068     -1.275805
  H      -1.635144     -0.264138      0.643715
  H      -7.221040     -7.550997      4.357991
  H      -9.423643     -6.461839      3.932116
  H      -9.511061     -3.994001      3.439517
  H       0.088772     -5.982074      5.979773
  H      -0.244058     -6.326515      8.430382
  H      -2.476798     -5.717774      9.450450
  N      -4.194189     -2.591028      4.520039
  N      -3.966034     -1.950903      5.782820
  H      -3.021477     -2.133340      6.156097
  H      -4.684298     -2.297261      6.455639
  H      -4.059453     -0.928122      5.649861
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.329311771837
  N      -3.861710     -4.740432      1.863387
  C      -4.186837     -5.955640      1.157335
  C      -3.055302     -6.976848      1.382122
  N      -2.805290     -7.154101      2.799842
  C      -3.734851     -8.012974      3.519184
  C      -4.366759     -7.300163      4.731635
  N      -4.844412     -5.983794      4.370525
  Mo     -3.789296     -4.278184      3.876301
  N      -1.917095     -4.923421      4.363386
  C      -0.992913     -5.594617      3.473311
  C      -1.435545     -7.064162      3.264320
  H       0.039154     -5.563076      3.858124
  H      -0.994041     -5.061725      2.512902
  H      -1.362532     -7.591084      4.227383
  H      -0.725208     -7.553258      2.571116
  H      -5.177516     -7.922008      5.146225
  H      -3.614896     -7.190985      5.528319
  H      -4.537363     -8.305937      2.825921
  H      -3.250808     -8.947360      3.862464
  H      -4.328944     -5.769195      0.080694
  H      -5.137099     -6.352854      1.544511
  H      -2.138883     -6.590887      0.910609
  H      -3.308673     -7.929907      0.877583
  C      -3.205366     -3.694244      1.320461
  C      -3.045228     -3.278077     -0.020327
  C      -2.465768     -2.037446     -0.241807
  C      -2.076566     -1.226776      0.839658
  C      -2.222156     -1.725164      2.137264
  C      -1.808192     -0.964104      3.335315
  O      -1.508207     -1.446123      4.419341
  C      -1.816855      0.565497      3.211542
  O      -1.077405      1.265472      2.605640
  Br     -3.304241      1.286186      4.352436
  N      -2.722247     -2.957755      2.354157
  C      -6.126958     -5.701805      4.024903
  C      -7.294168     -6.492086      4.105165
  C      -8.516637     -5.876140      3.872348
  C      -8.576321     -4.509817      3.566131
  C      -7.368782     -3.827468      3.404671
  C      -7.417071     -2.368811      3.062631
  O      -7.978930     -1.555445      3.757423
  C      -6.751883     -1.895518      1.762659
  O      -5.587635     -1.829557      1.532311
  Br     -8.136805     -1.327056      0.465614
  N      -6.178498     -4.418463      3.562422
  C      -1.875391     -5.109665      5.705113
  C      -0.826969     -5.691567      6.457720
  C      -1.003145     -5.871092      7.820438
  C      -2.217632     -5.508467      8.413429
  C      -3.206846     -4.935536      7.610270
  C      -4.513962     -4.691221      8.269583
  O      -4.679963     -4.649970      9.476817
  C      -5.770780     -4.508624      7.409642
  O      -6.034942     -3.517433      6.784770
  Br     -7.025437     -5.974588      7.625901
  N      -3.035516     -4.685668      6.290879
  H      -3.413306     -3.887803     -0.844661
  H      -2.340074     -1.672107     -1.261252
  H      -1.629724     -0.247719      0.671390
  H      -7.237983     -7.544052      4.383944
  H      -9.438834     -6.454330      3.949339
  H      -9.522380     -3.991062      3.418783
  H       0.095360     -6.001269      5.968454
  H      -0.210925     -6.319410      8.421248
  H      -2.424227     -5.677908      9.469078
  N      -4.221587     -2.603669      4.521336
  N      -3.995735     -1.968700      5.781743
  H      -3.063595     -2.185541      6.175788
  H      -4.741635     -2.289760      6.437199
  H      -4.056762     -0.941653      5.651576
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.329951622605
  N      -3.861779     -4.734673      1.856200
  C      -4.190369     -5.949366      1.149705
  C      -3.067347     -6.978149      1.383051
  N      -2.824489     -7.149900      2.803320
  C      -3.757056     -8.006768      3.521346
  C      -4.379340     -7.291590      4.736799
  N      -4.854235     -5.974511      4.372519
  Mo     -3.790206     -4.281960      3.866049
  N      -1.918148     -4.930552      4.360720
  C      -0.998704     -5.610118      3.470999
  C      -1.453829     -7.075857      3.268772
  H       0.033794     -5.583240      3.855026
  H      -0.997373     -5.079558      2.508700
  H      -1.388766     -7.597617      4.235508
  H      -0.750080     -7.579159      2.578972
  H      -5.190538     -7.909075      5.156214
  H      -3.623507     -7.183778      5.529547
  H      -4.564098     -8.289885      2.829650
  H      -3.278540     -8.945781      3.858466
  H      -4.325170     -5.762038      0.072230
  H      -5.145812     -6.339331      1.532349
  H      -2.145702     -6.600550      0.914270
  H      -3.324114     -7.932069      0.881911
  C      -3.200821     -3.687365      1.319132
  C      -3.035952     -3.264676     -0.018931
  C      -2.452310     -2.024201     -0.230290
  C      -2.065493     -1.219845      0.857488
  C      -2.219102     -1.723368      2.152789
  C      -1.811625     -0.967847      3.356885
  O      -1.526734     -1.453497      4.442631
  C      -1.804093      0.564378      3.237739
  O      -1.052966      1.262159      2.644324
  Br     -3.296412      1.297229      4.370849
  N      -2.720615     -2.957255      2.359485
  C      -6.137117     -5.697298      4.015294
  C      -7.306632     -6.484705      4.099627
  C      -8.527611     -5.868173      3.858392
  C      -8.584966     -4.503189      3.542078
  C      -7.375066     -3.826171      3.376443
  C      -7.411139     -2.366809      3.033146
  O      -7.961316     -1.541928      3.731870
  C      -6.746738     -1.906690      1.719364
  O      -5.583241     -1.829741      1.491830
  Br     -8.132164     -1.367959      0.406430
  N      -6.187597     -4.420494      3.539395
  C      -1.868369     -5.109693      5.702288
  C      -0.814132     -5.695372      6.446448
  C      -0.970538     -5.858089      7.813607
  C      -2.172648     -5.476772      8.422431
  C      -3.171252     -4.914172      7.623378
  C      -4.470006     -4.648084      8.291988
  O      -4.617949     -4.536292      9.498200
  C      -5.751987     -4.564026      7.439298
  O      -6.099993     -3.607897      6.803685
  Br     -6.893298     -6.114312      7.693419
  N      -3.020651     -4.679562      6.298403
  H      -3.401762     -3.868523     -0.848993
  H      -2.321260     -1.654062     -1.247820
  H      -1.614907     -0.241968      0.695060
  H      -7.254548     -7.534385      4.387415
  H      -9.450723     -6.444497      3.939135
  H      -9.529902     -3.983098      3.390951
  H       0.100444     -6.016524      5.948339
  H      -0.171266     -6.304847      8.407024
  H      -2.362961     -5.628203      9.483921
  N      -4.256063     -2.611790      4.510477
  N      -4.043183     -1.982052      5.776952
  H      -3.133604     -2.228723      6.201868
  H      -4.815063     -2.277512      6.412292
  H      -4.063989     -0.952699      5.647619
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.330622118354
  N      -3.865433     -4.723223      1.850532
  C      -4.195967     -5.936718      1.142591
  C      -3.077512     -6.969387      1.375834
  N      -2.837720     -7.147177      2.795685
  C      -3.772184     -8.002321      3.511335
  C      -4.381889     -7.289348      4.733992
  N      -4.860598     -5.972940      4.370890
  Mo     -3.799496     -4.282417      3.856377
  N      -1.927822     -4.938105      4.358148
  C      -1.008775     -5.618795      3.468553
  C      -1.468537     -7.081050      3.265112
  H       0.022567     -5.594472      3.855441
  H      -1.003644     -5.085602      2.507354
  H      -1.409065     -7.602159      4.232721
  H      -0.767696     -7.590276      2.577410
  H      -5.188564     -7.906089      5.161025
  H      -3.619057     -7.182220      5.519638
  H      -4.586007     -8.270981      2.821988
  H      -3.299590     -8.947665      3.837422
  H      -4.328827     -5.746308      0.065365
  H      -5.152741     -6.323897      1.523365
  H      -2.153388     -6.594585      0.911001
  H      -3.336655     -7.920108      0.871416
  C      -3.198709     -3.676618      1.318945
  C      -3.029827     -3.245717     -0.015583
  C      -2.444831     -2.004395     -0.217957
  C      -2.059934     -1.206911      0.874311
  C      -2.218276     -1.718228      2.165802
  C      -1.807769     -0.973936      3.373373
  O      -1.533039     -1.472346      4.455155
  C      -1.788519      0.559446      3.268419
  O      -1.041504      1.263488      2.675961
  Br     -3.249747      1.292271      4.440683
  N      -2.721225     -2.953014      2.364807
  C      -6.145428     -5.704423      4.019575
  C      -7.312348     -6.493618      4.118246
  C      -8.535720     -5.882641      3.877790
  C      -8.599373     -4.521559      3.545852
  C      -7.392351     -3.843922      3.365185
  C      -7.425470     -2.389078      3.005913
  O      -7.991730     -1.555023      3.677930
  C      -6.734422     -1.951887      1.685346
  O      -5.566162     -1.867239      1.486201
  Br     -8.084876     -1.430231      0.348060
  N      -6.203710     -4.434611      3.531734
  C      -1.872397     -5.115322      5.699906
  C      -0.819025     -5.705890      6.442015
  C      -0.962708     -5.851488      7.811538
  C      -2.152840     -5.450158      8.431120
  C      -3.152815     -4.892929      7.632405
  C      -4.449379     -4.594009      8.292588
  O      -4.600210     -4.435654      9.494431
  C      -5.726094     -4.534306      7.429584
  O      -6.112791     -3.587391      6.803036
  Br     -6.788769     -6.148204      7.654401
  N      -3.015206     -4.676156      6.304531
  H      -3.394178     -3.843101     -0.850874
  H      -2.310838     -1.629042     -1.233443
  H      -1.607574     -0.229791      0.717747
  H      -7.257139     -7.539952      4.414684
  H      -9.455944     -6.460620      3.971522
  H      -9.546443     -4.006134      3.393947
  H       0.088026     -6.041744      5.940826
  H      -0.160908     -6.298416      8.400505
  H      -2.330500     -5.582431      9.496727
  N      -4.281653     -2.622183      4.512753
  N      -4.055635     -2.001479      5.777403
  H      -3.174055     -2.304616      6.219191
  H      -4.847867     -2.247014      6.406906
  H      -4.014215     -0.972061      5.643286
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.331264882576
  N      -3.866736     -4.717429      1.845129
  C      -4.201666     -5.926852      1.132826
  C      -3.089975     -6.965986      1.368903
  N      -2.854251     -7.142299      2.789678
  C      -3.791567     -7.996805      3.501132
  C      -4.391887     -7.287984      4.729988
  N      -4.867990     -5.968255      4.372656
  Mo     -3.800878     -4.287021      3.849610
  N      -1.930139     -4.947188      4.357945
  C      -1.016089     -5.629862      3.463885
  C      -1.483603     -7.088621      3.258364
  H       0.017203     -5.610505      3.847349
  H      -1.011449     -5.095476      2.503411
  H      -1.428094     -7.609827      4.225541
  H      -0.786841     -7.602985      2.570890
  H      -5.197869     -7.903879      5.159462
  H      -3.624975     -7.185045      5.512592
  H      -4.609594     -8.253764      2.811692
  H      -3.324619     -8.948228      3.818464
  H      -4.329481     -5.732671      0.055580
  H      -5.162410     -6.308857      1.508508
  H      -2.162727     -6.598051      0.904705
  H      -3.354587     -7.916031      0.865496
  C      -3.194648     -3.668734      1.321384
  C      -3.021674     -3.230301     -0.009469
  C      -2.437179     -1.987715     -0.203713
  C      -2.055143     -1.197027      0.892821
  C      -2.215075     -1.717516      2.180121
  C      -1.813354     -0.983393      3.395119
  O      -1.550937     -1.493734      4.474166
  C      -1.787212      0.546804      3.303533
  O      -1.031129      1.251914      2.722014
  Br     -3.254665      1.269403      4.473111
  N      -2.719356     -2.952395      2.372613
  C      -6.153714     -5.702248      4.018834
  C      -7.321345     -6.489552      4.126786
  C      -8.543950     -5.880467      3.879727
  C      -8.607218     -4.524932      3.528480
  C      -7.399300     -3.851443      3.337862
  C      -7.424634     -2.404309      2.952270
  O      -7.984539     -1.557594      3.614611
  C      -6.717452     -1.979473      1.655005
  O      -5.544701     -1.889952      1.469889
  Br     -8.060434     -1.489124      0.295467
  N      -6.212051     -4.439713      3.514651
  C      -1.866016     -5.121382      5.699692
  C      -0.810376     -5.711598      6.439372
  C      -0.941641     -5.842259      7.811075
  C      -2.122283     -5.425771      8.440631
  C      -3.124904     -4.870072      7.645566
  C      -4.414132     -4.544112      8.305315
  O      -4.556570     -4.312949      9.492591
  C      -5.696764     -4.535816      7.457472
  O      -6.139967     -3.604755      6.844494
  Br     -6.669108     -6.208189      7.695165
  N      -2.999926     -4.671831      6.314206
  H      -3.385046     -3.822629     -0.848376
  H      -2.302414     -1.606012     -1.216666
  H      -1.605043     -0.217631      0.743785
  H      -7.267095     -7.532085      4.435812
  H      -9.464505     -6.456660      3.981145
  H      -9.553911     -4.012459      3.368554
  H       0.089059     -6.059732      5.934182
  H      -0.137032     -6.289582      8.395563
  H      -2.288090     -5.542753      9.509767
  N      -4.307944     -2.637594      4.509977
  N      -4.087158     -2.015429      5.778579
  H      -3.226755     -2.349612      6.245906
  H      -4.898765     -2.230202      6.392322
  H      -4.008407     -0.989887      5.640464
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.331755099960
  N      -3.867813     -4.707097      1.839045
  C      -4.207086     -5.911563      1.120712
  C      -3.100463     -6.957509      1.351603
  N      -2.864566     -7.144327      2.770599
  C      -3.805698     -7.993841      3.480880
  C      -4.393021     -7.290384      4.718337
  N      -4.870293     -5.968720      4.368456
  Mo     -3.808726     -4.287712      3.842095
  N      -1.943749     -4.957382      4.359772
  C      -1.029375     -5.634829      3.461603
  C      -1.495409     -7.091455      3.242760
  H       0.003366     -5.618525      3.846699
  H      -1.022915     -5.093471      2.505292
  H      -1.440748     -7.620422      4.205320
  H      -0.796624     -7.599404      2.553116
  H      -5.195086     -7.907159      5.153123
  H      -3.619490     -7.191176      5.495051
  H      -4.629523     -8.237135      2.793379
  H      -3.346721     -8.952522      3.788147
  H      -4.335502     -5.711045      0.044607
  H      -5.169279     -6.291292      1.494725
  H      -2.171246     -6.594323      0.887691
  H      -3.372288     -7.902904      0.843204
  C      -3.187032     -3.658575      1.323196
  C      -3.000777     -3.219125     -0.005071
  C      -2.413406     -1.976922     -0.192781
  C      -2.042463     -1.187561      0.908203
  C      -2.212347     -1.711340      2.193230
  C      -1.815543     -0.982964      3.413320
  O      -1.557807     -1.501336      4.490653
  C      -1.782372      0.543876      3.328538
  O      -1.038830      1.252980      2.738548
  Br     -3.231150      1.266681      4.535243
  N      -2.719410     -2.946315      2.380187
  C      -6.160622     -5.706787      4.025231
  C      -7.327018     -6.494896      4.149704
  C      -8.551857     -5.890969      3.901394
  C      -8.620660     -4.540823      3.530754
  C      -7.414837     -3.867110      3.326305
  C      -7.440433     -2.428287      2.913695
  O      -8.023050     -1.569959      3.543647
  C      -6.697701     -2.024334      1.632090
  O      -5.521819     -1.930784      1.477119
  Br     -8.008239     -1.570367      0.220902
  N      -6.226500     -4.450722      3.509282
  C      -1.871561     -5.131426      5.701144
  C      -0.815799     -5.731493      6.434302
  C      -0.930889     -5.845432      7.808881
  C      -2.098011     -5.405844      8.451930
  C      -3.105097     -4.849750      7.662939
  C      -4.388110     -4.492626      8.322959
  O      -4.518409     -4.232477      9.506373
  C      -5.680349     -4.500237      7.485959
  O      -6.162155     -3.585055      6.884123
  Br     -6.593114     -6.212261      7.721973
  N      -2.993586     -4.668861      6.327425
  H      -3.358079     -3.809613     -0.847800
  H      -2.269906     -1.593670     -1.204073
  H      -1.592622     -0.207189      0.765210
  H      -7.269927     -7.534118      4.469022
  H      -9.470677     -6.467886      4.015613
  H      -9.569557     -4.033756      3.367902
  H       0.072676     -6.098985      5.921707
  H      -0.123327     -6.297314      8.386824
  H      -2.248119     -5.507077      9.525308
  N      -4.334763     -2.645942      4.511348
  N      -4.111015     -2.018335      5.777438
  H      -3.286493     -2.402446      6.273705
  H      -4.947124     -2.173623      6.377938
  H      -3.962590     -1.000869      5.627927
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.332138731565
  N      -3.866562     -4.698402      1.831267
  C      -4.210325     -5.896658      1.105636
  C      -3.110833     -6.950600      1.335928
  N      -2.878512     -7.142039      2.755011
  C      -3.824825     -7.987590      3.462799
  C      -4.399812     -7.288574      4.708426
  N      -4.876771     -5.964545      4.367567
  Mo     -3.813992     -4.290600      3.835159
  N      -1.956897     -4.968622      4.364716
  C      -1.043753     -5.639843      3.461516
  C      -1.510481     -7.094224      3.230409
  H      -0.011291     -5.627698      3.846028
  H      -1.036429     -5.091593      2.509384
  H      -1.457415     -7.631475      4.188439
  H      -0.810048     -7.596019      2.537935
  H      -5.198957     -7.906122      5.147551
  H      -3.619964     -7.193375      5.479144
  H      -4.653241     -8.218492      2.776776
  H      -3.374559     -8.953303      3.761630
  H      -4.334391     -5.690433      0.029909
  H      -5.176341     -6.272121      1.474316
  H      -2.178895     -6.593986      0.872962
  H      -3.389707     -7.892543      0.825117
  C      -3.177315     -3.649602      1.324497
  C      -2.974104     -3.209669     -0.000843
  C      -2.384133     -1.966869     -0.180698
  C      -2.026049     -1.179384      0.925220
  C      -2.206335     -1.707814      2.207162
  C      -1.818649     -0.989350      3.434489
  O      -1.567498     -1.517223      4.508687
  C      -1.786618      0.541761      3.361191
  O      -1.045360      1.254162      2.772198
  Br     -3.217563      1.260029      4.588408
  N      -2.716728     -2.941780      2.387323
  C      -6.170973     -5.704389      4.029220
  C      -7.335913     -6.492065      4.168967
  C      -8.562561     -5.892614      3.916629
  C      -8.634629     -4.547628      3.528759
  C      -7.430239     -3.875164      3.312136
  C      -7.453568     -2.442964      2.879956
  O      -8.050960     -1.575648      3.479228
  C      -6.686353     -2.064072      1.599626
  O      -5.509959     -1.960012      1.462262
  Br     -7.978278     -1.656646      0.153129
  N      -6.240754     -4.455662      3.498256
  C      -1.875116     -5.138761      5.706818
  C      -0.817588     -5.744134      6.432608
  C      -0.917030     -5.841891      7.809879
  C      -2.070151     -5.382135      8.463920
  C      -3.081311     -4.825416      7.682051
  C      -4.354030     -4.443673      8.345364
  O      -4.471563     -4.137387      9.517591
  C      -5.653831     -4.494140      7.526867
  O      -6.190782     -3.598529      6.943682
  Br     -6.479006     -6.254817      7.768345
  N      -2.984725     -4.662736      6.342896
  H      -3.322908     -3.799205     -0.848022
  H      -2.229327     -1.581911     -1.189737
  H      -1.576766     -0.197985      0.789022
  H      -7.276587     -7.526915      4.502262
  H      -9.480550     -6.468855      4.041919
  H      -9.585315     -4.043905      3.363313
  H       0.058717     -6.129268      5.912365
  H      -0.107948     -6.297440      8.382674
  H      -2.204857     -5.469945      9.540783
  N      -4.366458     -2.654890      4.499532
  N      -4.137267     -2.030450      5.761640
  H      -3.336828     -2.456857      6.264191
  H      -4.987914     -2.143980      6.357256
  H      -3.947047     -1.019438      5.605036
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.332488095566
  N      -3.865829     -4.688716      1.821812
  C      -4.212589     -5.881520      1.088918
  C      -3.117967     -6.942886      1.314981
  N      -2.884553     -7.141178      2.733538
  C      -3.833346     -7.982517      3.443047
  C      -4.398858     -7.287481      4.695676
  N      -4.878743     -5.962410      4.362907
  Mo     -3.822773     -4.286024      3.828091
  N      -1.976820     -4.976225      4.372648
  C      -1.059530     -5.633286      3.463535
  C      -1.517595     -7.087913      3.211622
  H      -0.027456     -5.620879      3.848850
  H      -1.053060     -5.074713      2.517103
  H      -1.461065     -7.640356      4.161503
  H      -0.810226     -7.572654      2.512449
  H      -5.194174     -7.907984      5.138693
  H      -3.613186     -7.195006      5.461095
  H      -4.664922     -8.207141      2.758990
  H      -3.388545     -8.952730      3.736902
  H      -4.335547     -5.669683      0.013837
  H      -5.180806     -6.255216      1.455004
  H      -2.184856     -6.590737      0.850039
  H      -3.403831     -7.881585      0.800840
  C      -3.168362     -3.642417      1.322239
  C      -2.944439     -3.210191     -0.001940
  C      -2.348672     -1.969262     -0.179673
  C      -2.002940     -1.178958      0.927366
  C      -2.198367     -1.702674      2.209746
  C      -1.817679     -0.989038      3.441582
  O      -1.579232     -1.516646      4.517270
  C      -1.792095      0.543978      3.373521
  O      -1.064191      1.253056      2.764673
  Br     -3.199905      1.253940      4.627143
  N      -2.716969     -2.933844      2.388479
  C      -6.178228     -5.703025      4.039105
  C      -7.341453     -6.490102      4.200529
  C      -8.571622     -5.896718      3.946851
  C      -8.649956     -4.556856      3.541140
  C      -7.448215     -3.883387      3.310354
  C      -7.478355     -2.458076      2.857698
  O      -8.109696     -1.587438      3.417560
  C      -6.676568     -2.096940      1.591607
  O      -5.497404     -1.986909      1.476359
  Br     -7.939330     -1.725567      0.107754
  N      -6.255609     -4.459938      3.495260
  C      -1.886371     -5.141174      5.714889
  C      -0.827909     -5.754359      6.434258
  C      -0.913445     -5.840427      7.813945
  C      -2.054684     -5.365561      8.477200
  C      -3.069073     -4.806915      7.701970
  C      -4.338837     -4.423144      8.368676
  O      -4.452887     -4.109632      9.540145
  C      -5.641080     -4.483973      7.546669
  O      -6.198257     -3.601523      6.966766
  Br     -6.430329     -6.267227      7.778280
  N      -2.984107     -4.655416      6.360195
  H      -3.283252     -3.803997     -0.850499
  H      -2.178581     -1.589002     -1.188210
  H      -1.549744     -0.198998      0.793734
  H      -7.278029     -7.520026      4.550106
  H      -9.487925     -6.473303      4.086304
  H      -9.603712     -4.058043      3.374236
  H       0.037305     -6.155003      5.907819
  H      -0.103317     -6.301625      8.381437
  H      -2.178011     -5.447999      9.556147
  N      -4.379000     -2.662271      4.498922
  N      -4.147054     -2.036842      5.765223
  H      -3.398566     -2.512820      6.306760
  H      -5.018747     -2.076032      6.327690
  H      -3.873556     -1.044959      5.606318
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.332786300387
  N      -3.864567     -4.681564      1.816510
  C      -4.215639     -5.868205      1.075726
  C      -3.124724     -6.934201      1.298366
  N      -2.891845     -7.135898      2.716603
  C      -3.842174     -7.977067      3.424327
  C      -4.401941     -7.287189      4.682681
  N      -4.885176     -5.960688      4.360433
  Mo     -3.832435     -4.284206      3.825510
  N      -1.997531     -4.978343      4.380763
  C      -1.075560     -5.623213      3.467260
  C      -1.526096     -7.078782      3.197333
  H      -0.043773     -5.610607      3.853449
  H      -1.069561     -5.056107      2.525882
  H      -1.465369     -7.645738      4.138706
  H      -0.813286     -7.546057      2.491199
  H      -5.194123     -7.911505      5.125948
  H      -3.612183     -7.198568      5.444070
  H      -4.675677     -8.196258      2.740813
  H      -3.400897     -8.950564      3.713243
  H      -4.335886     -5.650341      0.001649
  H      -5.185973     -6.240295      1.438160
  H      -2.191202     -6.582882      0.834045
  H      -3.413452     -7.870262      0.781773
  C      -3.159387     -3.638160      1.323781
  C      -2.914976     -3.211359      0.001504
  C      -2.313694     -1.972363     -0.174170
  C      -1.979401     -1.179595      0.934062
  C      -2.188387     -1.699966      2.215515
  C      -1.817310     -0.987954      3.452805
  O      -1.587512     -1.519782      4.529519
  C      -1.787768      0.543102      3.383631
  O      -1.072100      1.255864      2.764204
  Br     -3.178354      1.253457      4.654175
  N      -2.714672     -2.928618      2.392390
  C      -6.187370     -5.699710      4.049905
  C      -7.347668     -6.485819      4.229888
  C      -8.581069     -5.897045      3.980043
  C      -8.664021     -4.562696      3.558599
  C      -7.465334     -3.889449      3.312007
  C      -7.502951     -2.475803      2.827166
  O      -8.162217     -1.604615      3.352860
  C      -6.673216     -2.131393      1.574964
  O      -5.495823     -2.013683      1.483877
  Br     -7.908527     -1.805607      0.054236
  N      -6.269498     -4.461554      3.494301
  C      -1.898504     -5.141172      5.724146
  C      -0.834306     -5.756061      6.432496
  C      -0.908502     -5.839881      7.813979
  C      -2.041302     -5.359077      8.486208
  C      -3.061772     -4.798506      7.719810
  C      -4.327261     -4.419642      8.396103
  O      -4.437022     -4.108952      9.569683
  C      -5.625954     -4.486740      7.574427
  O      -6.186426     -3.605500      6.995041
  Br     -6.402199     -6.278564      7.791011
  N      -2.987917     -4.650853      6.376783
  H      -3.243880     -3.808355     -0.848274
  H      -2.129594     -1.596578     -1.181519
  H      -1.523110     -0.200454      0.804059
  H      -7.279243     -7.510457      4.593505
  H      -9.495400     -6.473064      4.131988
  H      -9.619494     -4.068663      3.388309
  H       0.022272     -6.163562      5.897719
  H      -0.096533     -6.304749      8.375766
  H      -2.154263     -5.441008      9.566604
  N      -4.400288     -2.664513      4.496422
  N      -4.152016     -2.032894      5.755420
  H      -3.420593     -2.535000      6.298095
  H      -5.026041     -2.029794      6.313816
  H      -3.845054     -1.050797      5.584370
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.333148346255
  N      -3.866614     -4.672999      1.806211
  C      -4.220506     -5.853950      1.058003
  C      -3.133501     -6.922416      1.281514
  N      -2.902400     -7.122750      2.700441
  C      -3.851282     -7.967283      3.406426
  C      -4.406802     -7.282493      4.669886
  N      -4.895742     -5.956647      4.353823
  Mo     -3.844625     -4.282376      3.815945
  N      -2.024993     -4.984327      4.390297
  C      -1.093382     -5.612955      3.475252
  C      -1.536469     -7.066378      3.181770
  H      -0.064000     -5.600753      3.866142
  H      -1.085319     -5.033818      2.541761
  H      -1.469321     -7.652555      4.110564
  H      -0.822234     -7.512615      2.464874
  H      -5.195276     -7.910971      5.112999
  H      -3.613358     -7.195985      5.427282
  H      -4.686533     -8.182668      2.723933
  H      -3.410288     -8.942234      3.690223
  H      -4.334834     -5.631395     -0.015428
  H      -5.193099     -6.223749      1.414958
  H      -2.198986     -6.571749      0.819810
  H      -3.422228     -7.857579      0.764912
  C      -3.151798     -3.633645      1.320884
  C      -2.884667     -3.211999      0.001833
  C      -2.270684     -1.977909     -0.167864
  C      -1.944181     -1.185807      0.943027
  C      -2.173153     -1.700992      2.223031
  C      -1.814380     -0.989223      3.465582
  O      -1.602483     -1.523215      4.546136
  C      -1.778415      0.542541      3.393154
  O      -1.069587      1.254009      2.762626
  Br     -3.160059      1.257558      4.668662
  N      -2.713973     -2.925182      2.394145
  C      -6.200718     -5.696229      4.052042
  C      -7.358375     -6.478957      4.255399
  C      -8.595050     -5.894565      4.011636
  C      -8.682077     -4.566430      3.571602
  C      -7.486203     -3.896997      3.303440
  C      -7.532527     -2.493505      2.792225
  O      -8.223853     -1.626137      3.279956
  C      -6.677408     -2.161996      1.551758
  O      -5.499243     -2.030887      1.480103
  Br     -7.884560     -1.883093      0.001205
  N      -6.287061     -4.465788      3.479913
  C      -1.915486     -5.140120      5.735024
  C      -0.843315     -5.757152      6.430910
  C      -0.899317     -5.835574      7.813439
  C      -2.019613     -5.344216      8.498829
  C      -3.048664     -4.786012      7.742750
  C      -4.305474     -4.405446      8.431051
  O      -4.407547     -4.082110      9.600373
  C      -5.606328     -4.502673      7.613501
  O      -6.185035     -3.634543      7.034328
  Br     -6.337207     -6.316629      7.823007
  N      -2.995267     -4.644534      6.398180
  H      -3.204146     -3.809570     -0.850689
  H      -2.068360     -1.606418     -1.172845
  H      -1.477193     -0.210779      0.817744
  H      -7.285746     -7.496592      4.637109
  H      -9.507126     -6.468478      4.180988
  H      -9.638821     -4.074955      3.400375
  H       0.003579     -6.171531      5.887022
  H      -0.082452     -6.301966      8.366090
  H      -2.117499     -5.418466      9.580864
  N      -4.417644     -2.669641      4.491307
  N      -4.162903     -2.044838      5.752824
  H      -3.460348     -2.581723      6.301442
  H      -5.046286     -1.997725      6.295159
  H      -3.814285     -1.075339      5.584802
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.333622282351
  N      -3.869869     -4.662399      1.793263
  C      -4.227899     -5.839112      1.039788
  C      -3.144768     -6.911385      1.265337
  N      -2.913230     -7.106181      2.685387
  C      -3.857072     -7.955486      3.392748
  C      -4.408734     -7.273467      4.659291
  N      -4.905561     -5.950516      4.345037
  Mo     -3.856466     -4.280229      3.801645
  N      -2.052841     -4.986402      4.399437
  C      -1.110770     -5.599723      3.481762
  C      -1.546602     -7.051108      3.165175
  H      -0.083414     -5.587048      3.877845
  H      -1.100365     -5.007834      2.555835
  H      -1.470878     -7.657848      4.080586
  H      -0.833237     -7.476416      2.434431
  H      -5.192687     -7.905841      5.104048
  H      -3.611284     -7.185409      5.411620
  H      -4.695006     -8.170268      2.713379
  H      -3.412539     -8.929746      3.672711
  H      -4.336594     -5.612775     -0.033165
  H      -5.203377     -6.204630      1.392969
  H      -2.207877     -6.563595      0.804336
  H      -3.434514     -7.848376      0.752809
  C      -3.145448     -3.626726      1.315018
  C      -2.856161     -3.209926      0.000477
  C      -2.227008     -1.981683     -0.159137
  C      -1.906069     -1.192432      0.955444
  C      -2.156955     -1.703142      2.232681
  C      -1.808877     -0.992582      3.477970
  O      -1.615265     -1.530583      4.560684
  C      -1.769017      0.539808      3.404913
  O      -1.067826      1.254814      2.767785
  Br     -3.144945      1.258368      4.683911
  N      -2.714130     -2.921587      2.394648
  C      -6.213885     -5.691728      4.050558
  C      -7.368421     -6.468967      4.284927
  C      -8.608693     -5.888358      4.052717
  C      -8.700175     -4.568151      3.591005
  C      -7.508062     -3.905430      3.292667
  C      -7.566562     -2.516700      2.746208
  O      -8.294324     -1.656162      3.193039
  C      -6.687634     -2.194798      1.521471
  O      -5.510810     -2.044065      1.472153
  Br     -7.861020     -1.978377     -0.064528
  N      -6.305515     -4.470846      3.460467
  C      -1.931303     -5.133590      5.745762
  C      -0.855342     -5.758580      6.431366
  C      -0.890936     -5.834166      7.813900
  C      -1.997581     -5.334017      8.513232
  C      -3.033941     -4.777674      7.767617
  C      -4.284825     -4.398648      8.467331
  O      -4.383533     -4.068784      9.633628
  C      -5.583612     -4.517413      7.645248
  O      -6.168196     -3.655880      7.062084
  Br     -6.283984     -6.344548      7.841291
  N      -3.001701     -4.636373      6.422772
  H      -3.166693     -3.806077     -0.855917
  H      -2.004109     -1.613241     -1.160234
  H      -1.424841     -0.223558      0.835693
  H      -7.290956     -7.479320      4.684063
  H      -9.517927     -6.458721      4.245717
  H      -9.657778     -4.078048      3.422214
  H      -0.018427     -6.180068      5.878587
  H      -0.069262     -6.304384      8.355389
  H      -2.081916     -5.402499      9.596199
  N      -4.433105     -2.673772      4.484170
  N      -4.172166     -2.060707      5.750762
  H      -3.506205     -2.636142      6.306882
  H      -5.059643     -1.965535      6.276552
  H      -3.774355     -1.109332      5.590020
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.334186522121
  N      -3.875386     -4.650226      1.777409
  C      -4.233156     -5.825863      1.022816
  C      -3.149696     -6.895523      1.253603
  N      -2.919737     -7.084414      2.674975
  C      -3.858265     -7.941193      3.381650
  C      -4.412526     -7.262765      4.648800
  N      -4.917968     -5.944265      4.331474
  Mo     -3.869906     -4.276506      3.782549
  N      -2.081140     -4.983500      4.409240
  C      -1.126120     -5.582420      3.493218
  C      -1.553305     -7.030687      3.156178
  H      -0.103332     -5.567840      3.899515
  H      -1.109742     -4.978359      2.575176
  H      -1.471198     -7.654841      4.059719
  H      -0.841197     -7.438426      2.414583
  H      -5.192645     -7.899404      5.093514
  H      -3.613938     -7.170010      5.398955
  H      -4.697198     -8.157515      2.703763
  H      -3.406600     -8.912795      3.659069
  H      -4.336757     -5.598685     -0.050312
  H      -5.209407     -6.189241      1.373223
  H      -2.212022     -6.547067      0.796390
  H      -3.435272     -7.835208      0.745495
  C      -3.141497     -3.618463      1.305358
  C      -2.834806     -3.203759     -0.004593
  C      -2.185696     -1.984620     -0.152846
  C      -1.864616     -1.202128      0.965561
  C      -2.138862     -1.709050      2.239639
  C      -1.798230     -1.000231      3.485919
  O      -1.626192     -1.543002      4.571543
  C      -1.753438      0.531347      3.413754
  O      -1.059501      1.249429      2.770753
  Br     -3.130251      1.249614      4.690854
  N      -2.714810     -2.920223      2.391714
  C      -6.227757     -5.688032      4.043861
  C      -7.379601     -6.457628      4.314140
  C      -8.622802     -5.880210      4.095356
  C      -8.718149     -4.569535      3.609513
  C      -7.530695     -3.915397      3.276808
  C      -7.606890     -2.543256      2.695005
  O      -8.372842     -1.692852      3.099139
  C      -6.708186     -2.225044      1.486629
  O      -5.533090     -2.047385      1.461650
  Br     -7.844037     -2.075370     -0.132343
  N      -6.324713     -4.477387      3.436000
  C      -1.950096     -5.127656      5.755230
  C      -0.867812     -5.759139      6.426380
  C      -0.879092     -5.837803      7.807775
  C      -1.973578     -5.335888      8.525395
  C      -3.019249     -4.779070      7.793257
  C      -4.264804     -4.396992      8.506558
  O      -4.356626     -4.065215      9.670141
  C      -5.566775     -4.524630      7.682197
  O      -6.148647     -3.661636      7.098040
  Br     -6.258611     -6.355800      7.866450
  N      -3.011528     -4.632464      6.449164
  H      -3.141579     -3.794207     -0.865710
  H      -1.943436     -1.617677     -1.149980
  H      -1.365837     -0.241919      0.851532
  H      -7.297274     -7.461264      4.728172
  H      -9.529027     -6.444992      4.316591
  H      -9.675926     -4.078822      3.446277
  H      -0.039724     -6.182778      5.861246
  H      -0.049300     -6.312037      8.333502
  H      -2.043465     -5.402174      9.609527
  N      -4.442516     -2.676558      4.478805
  N      -4.179705     -2.079822      5.751273
  H      -3.548096     -2.692151      6.311676
  H      -5.069069     -1.947972      6.264154
  H      -3.739784     -1.147522      5.603610
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.334854206005
  N      -3.879191     -4.638809      1.756783
  C      -4.236458     -5.815932      1.004147
  C      -3.152983     -6.884263      1.243303
  N      -2.926369     -7.062444      2.667541
  C      -3.860499     -7.926681      3.373185
  C      -4.418822     -7.251236      4.639486
  N      -4.930265     -5.936912      4.316671
  Mo     -3.878162     -4.276675      3.758312
  N      -2.100933     -4.977722      4.418815
  C      -1.137726     -5.567375      3.501216
  C      -1.559826     -7.012418      3.150539
  H      -0.117480     -5.550253      3.914802
  H      -1.117336     -4.954165      2.588800
  H      -1.475165     -7.646975      4.046785
  H      -0.849897     -7.411561      2.402104
  H      -5.196010     -7.891146      5.084739
  H      -3.620352     -7.151401      5.388799
  H      -4.699671     -8.145865      2.696410
  H      -3.400531     -8.894832      3.648544
  H      -4.335330     -5.590323     -0.069880
  H      -5.214678     -6.175560      1.352774
  H      -2.213070     -6.538835      0.787304
  H      -3.436417     -7.829501      0.743866
  C      -3.135030     -3.608705      1.291951
  C      -2.814896     -3.191683     -0.012920
  C      -2.146717     -1.980626     -0.145536
  C      -1.827866     -1.206145      0.980152
  C      -2.123523     -1.714884      2.249499
  C      -1.793861     -1.010369      3.499759
  O      -1.635085     -1.561701      4.583487
  C      -1.750994      0.520697      3.437454
  O      -1.057906      1.244340      2.798551
  Br     -3.136884      1.233430      4.705489
  N      -2.713308     -2.920745      2.387328
  C      -6.241352     -5.682421      4.032086
  C      -7.391218     -6.440679      4.343899
  C      -8.636233     -5.864045      4.138059
  C      -8.733999     -4.564949      3.624278
  C      -7.551255     -3.922471      3.253584
  C      -7.646291     -2.569914      2.633512
  O      -8.443001     -1.727701      2.996230
  C      -6.736104     -2.258036      1.435095
  O      -5.567131     -2.043356      1.430589
  Br     -7.836029     -2.199320     -0.214305
  N      -6.342670     -4.483180      3.404080
  C      -1.962121     -5.122613      5.764611
  C      -0.875982     -5.761535      6.422430
  C      -0.863440     -5.846970      7.802105
  C      -1.946273     -5.346772      8.538492
  C      -2.998503     -4.785420      7.821029
  C      -4.237580     -4.394852      8.547953
  O      -4.318024     -4.058382      9.710190
  C      -5.545632     -4.516696      7.726046
  O      -6.117171     -3.645445      7.144647
  Br     -6.246224     -6.344499      7.900675
  N      -3.014058     -4.631039      6.478823
  H      -3.121216     -3.772328     -0.880936
  H      -1.888339     -1.610327     -1.137364
  H      -1.317075     -0.251052      0.874857
  H      -7.304969     -7.437076      4.773599
  H      -9.539820     -6.419570      4.392031
  H      -9.691224     -4.071549      3.468442
  H      -0.056727     -6.185527      5.845292
  H      -0.026103     -6.326117      8.310582
  H      -2.003655     -5.414430      9.623223
  N      -4.451726     -2.684177      4.467736
  N      -4.187953     -2.106069      5.746715
  H      -3.585090     -2.750367      6.307707
  H      -5.074366     -1.949812      6.256160
  H      -3.712934     -1.190155      5.613270
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.335686646438
  N      -3.883601     -4.623645      1.732637
  C      -4.234847     -5.804976      0.984713
  C      -3.148622     -6.868019      1.234609
  N      -2.929457     -7.038995      2.661973
  C      -3.863181     -7.909661      3.362804
  C      -4.427468     -7.239237      4.628676
  N      -4.942542     -5.927847      4.299985
  Mo     -3.886543     -4.273461      3.731977
  N      -2.119229     -4.967783      4.432683
  C      -1.149390     -5.547719      3.513708
  C      -1.564523     -6.989970      3.152362
  H      -0.131679     -5.526366      3.933866
  H      -1.125911     -4.927276      2.606241
  H      -1.482384     -7.628534      4.045650
  H      -0.853048     -7.385851      2.404422
  H      -5.202669     -7.882179      5.073147
  H      -3.631111     -7.133568      5.379816
  H      -4.700712     -8.129868      2.684269
  H      -3.396928     -8.875511      3.635564
  H      -4.330072     -5.583798     -0.090937
  H      -5.213727     -6.164205      1.331204
  H      -2.207722     -6.523281      0.781439
  H      -3.427485     -7.817416      0.741024
  C      -3.130495     -3.595114      1.275417
  C      -2.802839     -3.172237     -0.024973
  C      -2.118087     -1.969012     -0.145099
  C      -1.796065     -1.205651      0.985482
  C      -2.108199     -1.718257      2.250009
  C      -1.781118     -1.024622      3.504529
  O      -1.637582     -1.584132      4.586619
  C      -1.735205      0.505626      3.455251
  O      -1.041921      1.231010      2.818576
  Br     -3.120737      1.212559      4.723665
  N      -2.711437     -2.918615      2.377800
  C      -6.254184     -5.675702      4.022549
  C      -7.400201     -6.422656      4.379321
  C      -8.647564     -5.849704      4.182144
  C      -8.750777     -4.565217      3.635329
  C      -7.574571     -3.932169      3.227917
  C      -7.692153     -2.602410      2.567620
  O      -8.519830     -1.769309      2.884193
  C      -6.766429     -2.295477      1.382349
  O      -5.606642     -2.035288      1.404110
  Br     -7.821782     -2.331307     -0.296403
  N      -6.362366     -4.488699      3.374210
  C      -1.975851     -5.120494      5.776889
  C      -0.885693     -5.767281      6.419468
  C      -0.851716     -5.862635      7.797558
  C      -1.923048     -5.365555      8.553420
  C      -2.981093     -4.796493      7.851888
  C      -4.212962     -4.393578      8.591110
  O      -4.278857     -4.056943      9.752705
  C      -5.531516     -4.503158      7.778251
  O      -6.103316     -3.622164      7.211610
  Br     -6.244036     -6.328431      7.944265
  N      -3.016944     -4.633920      6.511620
  H      -3.114499     -3.740673     -0.899198
  H      -1.849978     -1.594081     -1.132887
  H      -1.275242     -0.255884      0.887465
  H      -7.307090     -7.410071      4.827307
  H      -9.547228     -6.395662      4.469722
  H      -9.708748     -4.072650      3.483395
  H      -0.075062     -6.190932      5.829665
  H      -0.007347     -6.347953      8.288508
  H      -1.967665     -5.439094      9.638703
  N      -4.455192     -2.689336      4.456095
  N      -4.189778     -2.134848      5.741260
  H      -3.614908     -2.813007      6.297673
  H      -5.071521     -1.960378      6.252923
  H      -3.682412     -1.235355      5.623817
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.336754761145
  N      -3.886335     -4.610658      1.705450
  C      -4.228947     -5.798347      0.964101
  C      -3.139970     -6.855121      1.227604
  N      -2.931952     -7.017925      2.659191
  C      -3.868332     -7.893327      3.352753
  C      -4.437683     -7.228067      4.618507
  N      -4.951252     -5.917330      4.284684
  Mo     -3.888587     -4.272804      3.704503
  N      -2.128097     -4.957935      4.449629
  C      -1.157276     -5.531534      3.526650
  C      -1.568598     -6.970811      3.158289
  H      -0.140125     -5.507686      3.948225
  H      -1.133833     -4.906547      2.622977
  H      -1.493697     -7.606803      4.052943
  H      -0.854106     -7.370664      2.417068
  H      -5.212776     -7.872418      5.061470
  H      -3.645062     -7.118773      5.373562
  H      -4.702387     -8.113607      2.670316
  H      -3.398801     -8.858360      3.622643
  H      -4.321267     -5.584781     -0.113767
  H      -5.208651     -6.159036      1.307956
  H      -2.198233     -6.511848      0.776259
  H      -3.414376     -7.808601      0.739393
  C      -3.126310     -3.581597      1.255557
  C      -2.797671     -3.149382     -0.041626
  C      -2.103333     -1.950001     -0.152030
  C      -1.780274     -1.195750      0.984876
  C      -2.099434     -1.716624      2.244937
  C      -1.775028     -1.036151      3.508376
  O      -1.633763     -1.605308      4.584858
  C      -1.723417      0.493176      3.478043
  O      -1.020228      1.215550      2.849662
  Br     -3.102201      1.196665      4.750548
  N      -2.708398     -2.915266      2.364241
  C      -6.265051     -5.666778      4.012288
  C      -7.406062     -6.402220      4.412613
  C      -8.655888     -5.833230      4.219526
  C      -8.766193     -4.564567      3.638418
  C      -7.596366     -3.939432      3.199115
  C      -7.732583     -2.631363      2.502656
  O      -8.579416     -1.802138      2.777676
  C      -6.793911     -2.334571      1.324933
  O      -5.647907     -2.024121      1.366315
  Br     -7.805500     -2.472353     -0.375381
  N      -6.380679     -4.491671      3.344176
  C      -1.983194     -5.121526      5.792586
  C      -0.890753     -5.777679      6.420841
  C      -0.842028     -5.885178      7.797932
  C      -1.902508     -5.390109      8.570623
  C      -2.963044     -4.808524      7.885124
  C      -4.185785     -4.394575      8.634919
  O      -4.234280     -4.061829      9.800090
  C      -5.515381     -4.474146      7.838149
  O      -6.090129     -3.581431      7.294832
  Br     -6.245014     -6.296073      7.987759
  N      -3.013127     -4.640011      6.546276
  H      -3.117548     -3.705923     -0.921534
  H      -1.833254     -1.568270     -1.137329
  H      -1.257893     -0.246185      0.894107
  H      -7.304701     -7.379403      4.880875
  H      -9.551492     -6.369074      4.538024
  H      -9.726358     -4.075474      3.487364
  H      -0.088184     -6.201533      5.820279
  H       0.005989     -6.379080      8.273816
  H      -1.936208     -5.473884      9.655815
  N      -4.452972     -2.696224      4.439870
  N      -4.192939     -2.166284      5.734621
  H      -3.640233     -2.870330      6.288974
  H      -5.072896     -1.984145      6.247218
  H      -3.660837     -1.279111      5.634266
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.337960365621
  N      -3.889145     -4.596078      1.678325
  C      -4.220253     -5.790639      0.942725
  C      -3.127936     -6.840219      1.221706
  N      -2.934384     -6.995193      2.658003
  C      -3.875431     -7.874892      3.341487
  C      -4.448464     -7.215579      4.608035
  N      -4.958704     -5.903983      4.271146
  Mo     -3.890856     -4.269112      3.679946
  N      -2.137481     -4.945838      4.470641
  C      -1.165953     -5.511508      3.544165
  C      -1.572984     -6.948965      3.167513
  H      -0.148598     -5.486737      3.964810
  H      -1.143694     -4.882541      2.643768
  H      -1.507038     -7.581766      4.064340
  H      -0.853184     -7.352783      2.435292
  H      -5.224579     -7.860738      5.047909
  H      -3.660203     -7.106962      5.367960
  H      -4.704739     -8.092484      2.653007
  H      -3.406430     -8.841152      3.607214
  H      -4.308593     -5.585538     -0.137437
  H      -5.200877     -6.155406      1.281919
  H      -2.185058     -6.495980      0.773280
  H      -3.395342     -7.797327      0.736351
  C      -3.125260     -3.567407      1.235264
  C      -2.800986     -3.123830     -0.060049
  C      -2.104168     -1.925600     -0.168267
  C      -1.774050     -1.181082      0.971782
  C      -2.090236     -1.710524      2.228408
  C      -1.759048     -1.046726      3.500846
  O      -1.617664     -1.624031      4.571200
  C      -1.688819      0.482413      3.486492
  O      -0.973657      1.195068      2.861509
  Br     -3.036720      1.196024      4.782819
  N      -2.703587     -2.907934      2.346001
  C      -6.275081     -5.655385      4.009321
  C      -7.407692     -6.382162      4.450165
  C      -8.661564     -5.820861      4.259977
  C      -8.784033     -4.569545      3.644286
  C      -7.622169     -3.949026      3.176010
  C      -7.775776     -2.665162      2.440759
  O      -8.641495     -1.841947      2.671772
  C      -6.815114     -2.378429      1.277349
  O      -5.686699     -2.015129      1.342540
  Br     -7.767467     -2.618777     -0.446508
  N      -6.401325     -4.492519      3.321964
  C      -1.992670     -5.122866      5.812582
  C      -0.897074     -5.787355      6.426833
  C      -0.841530     -5.907510      7.804235
  C      -1.893155     -5.416030      8.589703
  C      -2.956161     -4.823873      7.918129
  C      -4.170861     -4.409924      8.676117
  O      -4.208294     -4.092331      9.847611
  C      -5.506060     -4.463031      7.894025
  O      -6.093888     -3.562099      7.380101
  Br     -6.241884     -6.288321      8.020015
  N      -3.012846     -4.649558      6.580154
  H      -3.131438     -3.670993     -0.942491
  H      -1.840960     -1.538526     -1.153648
  H      -1.252028     -0.231362      0.885742
  H      -7.293613     -7.347379      4.940120
  H      -9.551496     -6.348869      4.606099
  H      -9.749180     -4.090045      3.490031
  H      -0.100028     -6.209585      5.818398
  H       0.007762     -6.409081      8.269613
  H      -1.916944     -5.512696      9.674398
  N      -4.445320     -2.698664      4.428211
  N      -4.188079     -2.185506      5.729710
  H      -3.653496     -2.905960      6.287835
  H      -5.068030     -1.991831      6.237050
  H      -3.634917     -1.308737      5.639363
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.339197386846
  N      -3.893429     -4.583963      1.652552
  C      -4.211999     -5.782889      0.918778
  C      -3.116272     -6.822654      1.214696
  N      -2.939036     -6.968216      2.655724
  C      -3.882268     -7.854760      3.327529
  C      -4.456478     -7.202906      4.596550
  N      -4.964910     -5.890183      4.261291
  Mo     -3.891754     -4.268417      3.658233
  N      -2.148405     -4.937154      4.492776
  C      -1.174969     -5.492787      3.562602
  C      -1.579183     -6.927623      3.173692
  H      -0.156751     -5.470733      3.980374
  H      -1.154437     -4.857286      2.666740
  H      -1.520953     -7.564008      4.068693
  H      -0.854632     -7.330054      2.446093
  H      -5.232742     -7.850285      5.031803
  H      -3.670678     -7.097796      5.359134
  H      -4.707523     -8.068139      2.633287
  H      -3.414582     -8.823158      3.587072
  H      -4.293169     -5.585598     -0.163244
  H      -5.193052     -6.153406      1.250602
  H      -2.171995     -6.474436      0.773447
  H      -3.372051     -7.783177      0.731200
  C      -3.126828     -3.555503      1.215064
  C      -2.806834     -3.102429     -0.078923
  C      -2.110696     -1.903608     -0.186279
  C      -1.774386     -1.166462      0.958153
  C      -2.082806     -1.703480      2.212161
  C      -1.742367     -1.051508      3.491385
  O      -1.598306     -1.635798      4.557093
  C      -1.646364      0.476763      3.488035
  O      -0.915902      1.174651      2.864617
  Br     -2.960922      1.202984      4.808008
  N      -2.698531     -2.900589      2.327353
  C      -6.286369     -5.642742      4.009978
  C      -7.408638     -6.361362      4.486924
  C      -8.667453     -5.809333      4.301233
  C      -8.803647     -4.574504      3.655120
  C      -7.650152     -3.959606      3.159211
  C      -7.815097     -2.698701      2.388122
  O      -8.697155     -1.883315      2.577884
  C      -6.829869     -2.424610      1.240488
  O      -5.721030     -2.010160      1.322180
  Br     -7.716741     -2.770580     -0.501230
  N      -6.423572     -4.492735      3.302878
  C      -2.002510     -5.125163      5.835658
  C      -0.904068     -5.798723      6.438311
  C      -0.845550     -5.929029      7.815902
  C      -1.888862     -5.437487      8.610778
  C      -2.953440     -4.835406      7.951091
  C      -4.160479     -4.428468      8.715670
  O      -4.194516     -4.130546      9.894042
  C      -5.494787     -4.452029      7.940808
  O      -6.091836     -3.545282      7.449942
  Br     -6.228164     -6.284542      8.026638
  N      -3.013996     -4.657354      6.613384
  H      -3.144682     -3.644040     -0.962421
  H      -1.855061     -1.512453     -1.171929
  H      -1.253076     -0.215435      0.876393
  H      -7.281016     -7.313588      4.998532
  H      -9.550835     -6.330815      4.672438
  H      -9.774272     -4.105815      3.498501
  H      -0.111917     -6.221646      5.824551
  H       0.002432     -6.439075      8.274345
  H      -1.903845     -5.545062      9.694445
  N      -4.435869     -2.703119      4.419585
  N      -4.184584     -2.203467      5.729192
  H      -3.661828     -2.934175      6.289493
  H      -5.068626     -1.997493      6.224950
  H      -3.618408     -1.333659      5.646303
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.340490080325
  N      -3.900775     -4.571003      1.628086
  C      -4.205638     -5.773560      0.893677
  C      -3.106459     -6.803164      1.207255
  N      -2.946444     -6.936461      2.653326
  C      -3.890793     -7.831472      3.313841
  C      -4.464982     -7.187644      4.585986
  N      -4.974070     -5.874470      4.253320
  Mo     -3.895036     -4.267525      3.638133
  N      -2.164210     -4.929094      4.513107
  C      -1.185211     -5.475086      3.582603
  C      -1.588087     -6.906685      3.179729
  H      -0.166822     -5.457078      3.999314
  H      -1.164356     -4.832228      2.691212
  H      -1.538288     -7.551346      4.070176
  H      -0.859951     -7.305518      2.453420
  H      -5.241377     -7.837762      5.015552
  H      -3.679945     -7.088428      5.349475
  H      -4.713634     -8.037556      2.614722
  H      -3.425419     -8.802882      3.564928
  H      -4.276501     -5.582565     -0.189762
  H      -5.187446     -6.149655      1.216710
  H      -2.158875     -6.448919      0.776683
  H      -3.346637     -7.769014      0.726608
  C      -3.132369     -3.543714      1.195167
  C      -2.818678     -3.080519     -0.097597
  C      -2.124850     -1.880848     -0.203814
  C      -1.776373     -1.153395      0.943978
  C      -2.074428     -1.697750      2.195626
  C      -1.719408     -1.057269      3.478940
  O      -1.570381     -1.651576      4.536997
  C      -1.592341      0.470523      3.485765
  O      -0.848530      1.156080      2.864184
  Br     -2.861916      1.212702      4.842368
  N      -2.693070     -2.893892      2.307520
  C      -6.300487     -5.629076      4.014646
  C      -7.411826     -6.340525      4.522703
  C      -8.676487     -5.800486      4.341684
  C      -8.828126     -4.583048      3.666441
  C      -7.683065     -3.974549      3.144949
  C      -7.852779     -2.737045      2.337649
  O      -8.753040     -1.933840      2.484213
  C      -6.835366     -2.473679      1.214385
  O      -5.748289     -2.009243      1.315609
  Br     -7.641847     -2.922882     -0.543002
  N      -6.450141     -4.493574      3.287206
  C      -2.017239     -5.125760      5.857029
  C      -0.914613     -5.806107      6.449879
  C      -0.852108     -5.940516      7.827629
  C      -1.887173     -5.446160      8.630565
  C      -2.955389     -4.840245      7.979098
  C      -4.156396     -4.441401      8.748372
  O      -4.194285     -4.159288      9.931675
  C      -5.486220     -4.461092      7.974687
  O      -6.099579     -3.556646      7.501443
  Br     -6.190904     -6.309975      8.029329
  N      -3.021769     -4.660888      6.641830
  H      -3.162776     -3.617219     -0.981290
  H      -1.878943     -1.485132     -1.189478
  H      -1.252601     -0.202933      0.865996
  H      -7.271182     -7.279291      5.055280
  H      -9.552316     -6.317753      4.735381
  H      -9.804276     -4.127046      3.506075
  H      -0.125967     -6.230233      5.832753
  H      -0.004577     -6.455755      8.281219
  H      -1.892474     -5.558067      9.713651
  N      -4.423024     -2.710684      4.417751
  N      -4.172532     -2.221391      5.733493
  H      -3.668903     -2.962872      6.299151
  H      -5.057718     -1.990610      6.213356
  H      -3.587010     -1.362341      5.657090
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.341858208918
  N      -3.910577     -4.558533      1.606622
  C      -4.201817     -5.762582      0.868114
  C      -3.097862     -6.779936      1.197874
  N      -2.953987     -6.900373      2.648489
  C      -3.897172     -7.806427      3.297688
  C      -4.471161     -7.174218      4.574775
  N      -4.982734     -5.860528      4.248678
  Mo     -3.896879     -4.269807      3.621869
  N      -2.180128     -4.923162      4.532191
  C      -1.194428     -5.458362      3.601042
  C      -1.596693     -6.885440      3.182022
  H      -0.175524     -5.444407      4.016384
  H      -1.174037     -4.806725      2.714928
  H      -1.553451     -7.543762      4.063489
  H      -0.866491     -7.275765      2.452385
  H      -5.247459     -7.829133      4.995966
  H      -3.685580     -7.082884      5.338027
  H      -4.719490     -8.003801      2.595268
  H      -3.432386     -8.780441      3.537534
  H      -4.260703     -5.575623     -0.216188
  H      -5.184090     -6.144669      1.181609
  H      -2.147249     -6.417061      0.780908
  H      -3.318995     -7.751910      0.720865
  C      -3.139700     -3.532350      1.177613
  C      -2.831664     -3.060251     -0.114031
  C      -2.138292     -1.861233     -0.218149
  C      -1.776832     -1.143382      0.932534
  C      -2.064470     -1.694363      2.182610
  C      -1.690378     -1.059741      3.463703
  O      -1.543659     -1.659326      4.520176
  C      -1.528797      0.466628      3.471896
  O      -0.773444      1.135354      2.846206
  Br     -2.760151      1.226175      4.853700
  N      -2.686895     -2.889001      2.290593
  C      -6.315029     -5.615933      4.022625
  C      -7.415996     -6.321382      4.556761
  C      -8.687158     -5.794664      4.381301
  C      -8.854305     -4.593309      3.681469
  C      -7.717424     -3.991396      3.137951
  C      -7.886011     -2.774061      2.299491
  O      -8.802954     -1.983512      2.402708
  C      -6.833988     -2.522841      1.205316
  O      -5.768547     -2.011933      1.320133
  Br     -7.556380     -3.079546     -0.559662
  N      -6.477674     -4.494551      3.277038
  C      -2.030512     -5.127216      5.877226
  C      -0.925567     -5.813357      6.464445
  C      -0.858060     -5.949823      7.841473
  C      -1.885983     -5.452477      8.650736
  C      -2.957059     -4.844698      8.005266
  C      -4.156349     -4.455585      8.778553
  O      -4.202751     -4.188055      9.964004
  C      -5.482377     -4.467930      7.997537
  O      -6.103214     -3.564198      7.533973
  Br     -6.163953     -6.329095      8.016034
  N      -3.029689     -4.664208      6.668176
  H      -3.180678     -3.592411     -0.997814
  H      -1.899743     -1.460600     -1.203280
  H      -1.248462     -0.194907      0.857186
  H      -7.264251     -7.247631      5.107853
  H      -9.554859     -6.309726      4.795114
  H      -9.835202     -4.148548      3.519135
  H      -0.140204     -6.239618      5.845320
  H      -0.010943     -6.468826      8.291610
  H      -1.883955     -5.566517      9.733216
  N      -4.411560     -2.721057      4.421076
  N      -4.169097     -2.238954      5.741762
  H      -3.682274     -2.993816      6.307019
  H      -5.058895     -1.986443      6.203100
  H      -3.570449     -1.390257      5.674443
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.343315614375
  N      -3.922894     -4.546021      1.585626
  C      -4.199906     -5.751972      0.843042
  C      -3.089783     -6.755424      1.187965
  N      -2.961220     -6.862176      2.643373
  C      -3.904017     -7.780490      3.281361
  C      -4.480884     -7.162183      4.563198
  N      -4.995693     -5.848224      4.243287
  Mo     -3.899806     -4.274143      3.606280
  N      -2.196917     -4.917592      4.546608
  C      -1.202562     -5.443964      3.618403
  C      -1.605063     -6.865335      3.185114
  H      -0.185144     -5.432065      4.036476
  H      -1.180410     -4.784932      2.736959
  H      -1.570236     -7.536863      4.057380
  H      -0.874180     -7.248733      2.451881
  H      -5.257906     -7.822526      4.973957
  H      -3.695896     -7.078807      5.327630
  H      -4.726291     -7.967550      2.575898
  H      -3.438291     -8.756594      3.508220
  H      -4.246464     -5.567125     -0.241795
  H      -5.182338     -6.139508      1.147725
  H      -2.136997     -6.381571      0.785786
  H      -3.288701     -7.734825      0.716667
  C      -3.148497     -3.521332      1.160533
  C      -2.846870     -3.039073     -0.129972
  C      -2.152046     -1.841964     -0.229219
  C      -1.776509     -1.134651      0.924465
  C      -2.055243     -1.694442      2.172784
  C      -1.662235     -1.066118      3.451150
  O      -1.515461     -1.673682      4.502295
  C      -1.466647      0.458996      3.461815
  O      -0.701603      1.113255      2.831917
  Br     -2.653450      1.241073      4.870434
  N      -2.680900     -2.887356      2.274512
  C      -6.332267     -5.604009      4.029581
  C      -7.425201     -6.304935      4.584277
  C      -8.702537     -5.790975      4.413865
  C      -8.884600     -4.604788      3.692697
  C      -7.754765     -4.009228      3.131165
  C      -7.916092     -2.811448      2.262859
  O      -8.848002     -2.034378      2.319367
  C      -6.825074     -2.571060      1.205448
  O      -5.784105     -2.016106      1.336482
  Br     -7.449939     -3.239331     -0.560993
  N      -6.508522     -4.495904      3.268256
  C      -2.046537     -5.127151      5.890917
  C      -0.938190     -5.814746      6.472995
  C      -0.860843     -5.949647      7.848700
  C      -1.882290     -5.448825      8.665060
  C      -2.958613     -4.844409      8.023935
  C      -4.156430     -4.458389      8.803090
  O      -4.206675     -4.193681      9.988728
  C      -5.482206     -4.482738      8.018902
  O      -6.108808     -3.581134      7.559765
  Br     -6.139621     -6.353309      8.033549
  N      -3.043031     -4.665199      6.687658
  H      -3.200896     -3.564707     -1.015304
  H      -1.920320     -1.434126     -1.213049
  H      -1.243016     -0.188664      0.852387
  H      -7.265989     -7.220709      5.150674
  H      -9.561983     -6.305791      4.845027
  H      -9.869237     -4.169907      3.527920
  H      -0.155482     -6.242147      5.850660
  H      -0.011075     -6.468747      8.294353
  H      -1.872644     -5.558790      9.747783
  N      -4.398051     -2.738429      4.428836
  N      -4.160771     -2.262352      5.752494
  H      -3.701049     -3.034733      6.320586
  H      -5.049391     -1.981337      6.197157
  H      -3.539413     -1.430376      5.698101
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.344841938129
  N      -3.935335     -4.532804      1.565625
  C      -4.198700     -5.740876      0.819258
  C      -3.081099     -6.730401      1.177385
  N      -2.966146     -6.823258      2.637509
  C      -3.908883     -7.754803      3.263728
  C      -4.490444     -7.153782      4.550975
  N      -5.007969     -5.838838      4.238467
  Mo     -3.899396     -4.280734      3.592582
  N      -2.209661     -4.912208      4.558557
  C      -1.207238     -5.428957      3.631852
  C      -1.609834     -6.844550      3.185724
  H      -0.191235     -5.415486      4.053429
  H      -1.184576     -4.764022      2.754450
  H      -1.581863     -7.528168      4.048244
  H      -0.880271     -7.221271      2.447399
  H      -5.268410     -7.820640      4.949757
  H      -3.707477     -7.077571      5.318471
  H      -4.731553     -7.931651      2.555923
  H      -3.439082     -8.731831      3.475687
  H      -4.234137     -5.556905     -0.265986
  H      -5.181782     -6.133205      1.115977
  H      -2.127169     -6.345281      0.787128
  H      -3.258432     -7.718310      0.714372
  C      -3.155960     -3.509730      1.145267
  C      -2.860489     -3.017239     -0.143711
  C      -2.161250     -1.823562     -0.236869
  C      -1.771269     -1.128161      0.918735
  C      -2.043208     -1.698439      2.164970
  C      -1.632030     -1.077018      3.439997
  O      -1.491367     -1.690013      4.489202
  C      -1.403848      0.444750      3.451107
  O      -0.631284      1.081648      2.812017
  Br     -2.555317      1.252350      4.872778
  N      -2.673347     -2.888634      2.260999
  C      -6.347615     -5.593389      4.037342
  C      -7.433780     -6.291923      4.609728
  C      -8.717045     -5.790479      4.444085
  C      -8.913875     -4.617699      3.705674
  C      -7.791076     -4.026369      3.129112
  C      -7.945998     -2.847355      2.234797
  O      -8.890934     -2.083986      2.241865
  C      -6.815565     -2.616179      1.217482
  O      -5.800931     -2.016390      1.361451
  Br     -7.343191     -3.402139     -0.536528
  N      -6.538477     -4.497089      3.263192
  C      -2.058155     -5.126744      5.900535
  C      -0.949189     -5.814342      6.481133
  C      -0.861342     -5.949159      7.854886
  C      -1.878393     -5.447701      8.677392
  C      -2.958184     -4.847262      8.039456
  C      -4.157578     -4.462579      8.824599
  O      -4.207563     -4.200409     10.009136
  C      -5.486706     -4.486459      8.037840
  O      -6.103947     -3.577395      7.580278
  Br     -6.150280     -6.353470      8.050294
  N      -3.053892     -4.668576      6.704149
  H      -3.221807     -3.533712     -1.031228
  H      -1.934993     -1.406551     -1.218380
  H      -1.232627     -0.185286      0.849671
  H      -7.268610     -7.198340      5.189443
  H      -9.567839     -6.306526      4.891188
  H      -9.901620     -4.190822      3.539711
  H      -0.168998     -6.242117      5.855745
  H      -0.008342     -6.467586      8.295453
  H      -1.864924     -5.554100      9.760469
  N      -4.386163     -2.756720      4.436329
  N      -4.162360     -2.283015      5.759793
  H      -3.726386     -3.076376      6.326226
  H      -5.052201     -1.982311      6.190841
  H      -3.524078     -1.465967      5.721512
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.346373786571
  N      -3.947516     -4.520614      1.544681
  C      -4.196516     -5.732641      0.798043
  C      -3.070967     -6.705977      1.169094
  N      -2.970140     -6.786016      2.634032
  C      -3.914408     -7.731102      3.245871
  C      -4.503583     -7.148694      4.537542
  N      -5.022381     -5.832099      4.231783
  Mo     -3.897017     -4.289346      3.578084
  N      -2.217565     -4.907199      4.566765
  C      -1.208568     -5.416633      3.642585
  C      -1.612722     -6.825930      3.187219
  H      -0.195644     -5.400698      4.070617
  H      -1.183330     -4.747945      2.768701
  H      -1.592375     -7.516769      4.043019
  H      -0.886837     -7.201185      2.445627
  H      -5.282569     -7.822017      4.923865
  H      -3.725666     -7.076996      5.311121
  H      -4.735734     -7.898391      2.534416
  H      -3.438681     -8.708167      3.442419
  H      -4.222974     -5.550639     -0.287785
  H      -5.179064     -6.130462      1.088022
  H      -2.119014     -6.308435      0.788293
  H      -3.226602     -7.701267      0.715123
  C      -3.162145     -3.499165      1.129812
  C      -2.873827     -2.995453     -0.157233
  C      -2.169047     -1.804966     -0.243040
  C      -1.767036     -1.121753      0.915859
  C      -2.032849     -1.705467      2.158779
  C      -1.608064     -1.096754      3.435457
  O      -1.474266     -1.717990      4.480560
  C      -1.352123      0.419268      3.455875
  O      -0.571938      1.042070      2.811861
  Br     -2.475631      1.246378      4.884243
  N      -2.665857     -2.893672      2.248051
  C      -6.362933     -5.584162      4.041635
  C      -7.443792     -6.281184      4.629161
  C      -8.731452     -5.788634      4.467350
  C      -8.941338     -4.627416      3.714854
  C      -7.824899     -4.038953      3.124876
  C      -7.974956     -2.879712      2.205629
  O      -8.927821     -2.128743      2.163113
  C      -6.807440     -2.656311      1.228077
  O      -5.824190     -2.011664      1.382689
  Br     -7.230738     -3.563528     -0.500485
  N      -6.567448     -4.497822      3.256606
  C      -2.067385     -5.124909      5.905233
  C      -0.956615     -5.808941      6.483204
  C      -0.857494     -5.944070      7.855178
  C      -1.871776     -5.444010      8.683610
  C      -2.955677     -4.848587      8.049618
  C      -4.152725     -4.459559      8.843104
  O      -4.191460     -4.193654     10.026574
  C      -5.490271     -4.482005      8.065068
  O      -6.094074     -3.562732      7.608814
  Br     -6.174001     -6.338674      8.088473
  N      -3.063940     -4.671736      6.715394
  H      -3.244370     -3.500758     -1.048014
  H      -1.947872     -1.377165     -1.221769
  H      -1.225409     -0.180830      0.850969
  H      -7.274118     -7.179785      5.219842
  H      -9.574370     -6.305669      4.928437
  H      -9.931721     -4.206918      3.547941
  H      -0.178862     -6.235154      5.853098
  H       0.000051     -6.460324      8.289306
  H      -1.855087     -5.545590      9.767368
  N      -4.375643     -2.777975      4.440643
  N      -4.165538     -2.305100      5.763016
  H      -3.754126     -3.115629      6.333457
  H      -5.054147     -1.988325      6.183411
  H      -3.508437     -1.503168      5.740841
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.347764282602
  N      -3.957946     -4.507871      1.521981
  C      -4.191445     -5.725902      0.778423
  C      -3.058681     -6.684921      1.163222
  N      -2.972546     -6.752763      2.632967
  C      -3.918941     -7.710548      3.229198
  C      -4.515903     -7.145517      4.523673
  N      -5.033983     -5.826496      4.222691
  Mo     -3.890400     -4.298112      3.561811
  N      -2.220465     -4.902380      4.573654
  C      -1.206446     -5.404811      3.650228
  C      -1.612596     -6.809317      3.187948
  H      -0.196177     -5.385589      4.084497
  H      -1.178714     -4.733799      2.778707
  H      -1.598378     -7.503912      4.039849
  H      -0.892281     -7.186785      2.443175
  H      -5.296102     -7.824262      4.898718
  H      -3.745002     -7.076188      5.305282
  H      -4.737368     -7.870409      2.513091
  H      -3.436230     -8.686931      3.411404
  H      -4.210390     -5.547662     -0.308358
  H      -5.174241     -6.129158      1.061531
  H      -2.108808     -6.276955      0.787174
  H      -3.196351     -7.687310      0.719019
  C      -3.165643     -3.488581      1.113558
  C      -2.884631     -2.974170     -0.170987
  C      -2.173353     -1.786549     -0.249762
  C      -1.760373     -1.116361      0.912500
  C      -2.020989     -1.713699      2.150890
  C      -1.587968     -1.123762      3.434468
  O      -1.459511     -1.756659      4.472554
  C      -1.309884      0.386121      3.471644
  O      -0.521503      0.998184      2.826269
  Br     -2.414169      1.226194      4.903186
  N      -2.657240     -2.900422      2.234135
  C      -6.374334     -5.575737      4.044558
  C      -7.448833     -6.271954      4.648541
  C      -8.740064     -5.786791      4.491279
  C      -8.963076     -4.636131      3.726753
  C      -7.853845     -4.048672      3.121882
  C      -8.009308     -2.911837      2.178989
  O      -8.971054     -2.176716      2.090475
  C      -6.810435     -2.687736      1.236527
  O      -5.863070     -1.992807      1.397381
  Br     -7.134676     -3.706867     -0.454283
  N      -6.592664     -4.498746      3.250544
  C      -2.072207     -5.122107      5.908962
  C      -0.960837     -5.803616      6.485906
  C      -0.854737     -5.940724      7.856971
  C      -1.868219     -5.444311      8.689196
  C      -2.954337     -4.851814      8.058670
  C      -4.147864     -4.459084      8.859072
  O      -4.171442     -4.193892     10.042605
  C      -5.492594     -4.465110      8.091894
  O      -6.076007     -3.531186      7.637306
  Br     -6.220179     -6.301903      8.125122
  N      -3.069647     -4.675876      6.724858
  H      -3.266720     -3.466932     -1.064543
  H      -1.957608     -1.347882     -1.225204
  H      -1.217030     -0.176454      0.852308
  H      -7.272014     -7.162543      5.249289
  H      -9.575211     -6.303821      4.966649
  H      -9.956570     -4.221917      3.560812
  H      -0.184964     -6.228290      5.852481
  H       0.006162     -6.455950      8.285272
  H      -1.850834     -5.544405      9.773333
  N      -4.364200     -2.794796      4.437220
  N      -4.171681     -2.321562      5.757125
  H      -3.773871     -3.143550      6.330761
  H      -5.062186     -1.998847      6.170781
  H      -3.503920     -1.528255      5.747849
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.348900413508
  N      -3.968751     -4.499199      1.500652
  C      -4.181838     -5.724300      0.762425
  C      -3.043016     -6.665962      1.162918
  N      -2.974501     -6.723526      2.636764
  C      -3.922593     -7.693750      3.214931
  C      -4.528303     -7.143772      4.510170
  N      -5.043721     -5.821722      4.213503
  Mo     -3.881179     -4.309080      3.545644
  N      -2.217228     -4.899867      4.578764
  C      -1.200562     -5.399855      3.657525
  C      -1.612534     -6.799369      3.191690
  H      -0.193094     -5.382677      4.097108
  H      -1.167988     -4.726919      2.788152
  H      -1.606184     -7.494822      4.042752
  H      -0.899041     -7.183961      2.445589
  H      -5.310334     -7.826555      4.873432
  H      -3.765660     -7.076834      5.300388
  H      -4.735619     -7.847863      2.491835
  H      -3.434365     -8.669410      3.385472
  H      -4.192757     -5.552655     -0.325446
  H      -5.162980     -6.135508      1.037416
  H      -2.096625     -6.246843      0.793509
  H      -3.162188     -7.672630      0.725566
  C      -3.170629     -3.480822      1.098097
  C      -2.899632     -2.955452     -0.183706
  C      -2.183591     -1.769209     -0.255646
  C      -1.760177     -1.112241      0.911307
  C      -2.012551     -1.722083      2.144759
  C      -1.573363     -1.151548      3.435990
  O      -1.451611     -1.792987      4.469627
  C      -1.277360      0.352205      3.490815
  O      -0.475203      0.955019      2.854311
  Br     -2.380605      1.198097      4.914860
  N      -2.649958     -2.909193      2.220776
  C      -6.384642     -5.567371      4.044431
  C      -7.453915     -6.261059      4.661988
  C      -8.746942     -5.778695      4.508324
  C      -8.978521     -4.635914      3.734629
  C      -7.874501     -4.051186      3.115883
  C      -8.036110     -2.931843      2.155177
  O      -9.000632     -2.206024      2.038269
  C      -6.818475     -2.710205      1.231000
  O      -5.904027     -1.973263      1.386142
  Br     -7.070997     -3.816294     -0.415907
  N      -6.612402     -4.498671      3.242017
  C      -2.072701     -5.119256      5.913486
  C      -0.958023     -5.796697      6.488941
  C      -0.849804     -5.934514      7.859941
  C      -1.864362     -5.441974      8.692893
  C      -2.952967     -4.851859      8.065212
  C      -4.138831     -4.456780      8.872455
  O      -4.146487     -4.190833     10.056714
  C      -5.490898     -4.452094      8.120291
  O      -6.066231     -3.512901      7.665515
  Br     -6.245748     -6.276244      8.165985
  N      -3.071559     -4.677816      6.730964
  H      -3.294201     -3.435873     -1.078776
  H      -1.974971     -1.320009     -1.227738
  H      -1.216741     -0.171832      0.855955
  H      -7.270398     -7.144334      5.271491
  H      -9.577082     -6.292784      4.995421
  H      -9.974396     -4.225434      3.571386
  H      -0.182482     -6.219238      5.853966
  H       0.013380     -6.447906      8.285154
  H      -1.846292     -5.541407      9.777107
  N      -4.355528     -2.809551      4.427553
  N      -4.180380     -2.339832      5.750239
  H      -3.787689     -3.162197      6.330974
  H      -5.074312     -2.019588      6.155320
  H      -3.509120     -1.549359      5.751332
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.349872758190
  N      -3.980616     -4.491927      1.481709
  C      -4.169152     -5.725720      0.750260
  C      -3.023498     -6.651681      1.163394
  N      -2.969805     -6.704849      2.640580
  C      -3.921165     -7.684013      3.203972
  C      -4.536470     -7.144639      4.497455
  N      -5.048767     -5.819440      4.202620
  Mo     -3.867752     -4.320152      3.531270
  N      -2.209015     -4.900657      4.581440
  C      -1.188440     -5.397978      3.663322
  C      -1.605442     -6.794325      3.194748
  H      -0.183440     -5.383218      4.108478
  H      -1.150200     -4.723562      2.795120
  H      -1.604530     -7.489541      4.046420
  H      -0.898668     -7.186215      2.446729
  H      -5.321364     -7.829643      4.850219
  H      -3.782198     -7.079981      5.296415
  H      -4.727746     -7.835581      2.473330
  H      -3.428294     -8.658636      3.367230
  H      -4.173760     -5.560311     -0.338766
  H      -5.148309     -6.147134      1.017034
  H      -2.079847     -6.221634      0.798767
  H      -3.126840     -7.661524      0.729533
  C      -3.175624     -3.476076      1.084204
  C      -2.914437     -2.943119     -0.195460
  C      -2.191409     -1.759442     -0.261855
  C      -1.757650     -1.114971      0.908577
  C      -2.003761     -1.733596      2.137639
  C      -1.564040     -1.182052      3.437751
  O      -1.438199     -1.835222      4.462127
  C      -1.261528      0.319027      3.510282
  O      -0.447119      0.920415      2.887260
  Br     -2.377042      1.164038      4.925275
  N      -2.643529     -2.921048      2.207044
  C      -6.389527     -5.561261      4.047051
  C      -7.454124     -6.253677      4.675394
  C      -8.748031     -5.772372      4.526352
  C      -8.985891     -4.633563      3.749171
  C      -7.886149     -4.049869      3.118643
  C      -8.062414     -2.942067      2.149368
  O      -9.034791     -2.228886      2.018202
  C      -6.836917     -2.710785      1.233011
  O      -5.948800     -1.938651      1.384459
  Br     -7.049350     -3.860576     -0.384842
  N      -6.625077     -4.498978      3.241194
  C      -2.068944     -5.116186      5.916178
  C      -0.953178     -5.791143      6.495764
  C      -0.849649     -5.927884      7.867403
  C      -1.868710     -5.439032      8.696043
  C      -2.957267     -4.851590      8.066022
  C      -4.139036     -4.457651      8.875163
  O      -4.137817     -4.197981     10.060896
  C      -5.491821     -4.435880      8.128491
  O      -6.053825     -3.491605      7.667196
  Br     -6.289093     -6.241557      8.197807
  N      -3.070456     -4.678210      6.730189
  H      -3.322733     -3.411812     -1.090558
  H      -1.988192     -1.302023     -1.231113
  H      -1.212966     -0.174627      0.857024
  H      -7.263058     -7.131197      5.290933
  H      -9.574601     -6.283574      5.022578
  H      -9.983666     -4.224762      3.591925
  H      -0.175230     -6.213149      5.863926
  H       0.014242     -6.439190      8.293718
  H      -1.854367     -5.539240      9.780172
  N      -4.339460     -2.815932      4.409991
  N      -4.186302     -2.350584      5.734735
  H      -3.787511     -3.169192      6.317866
  H      -5.088104     -2.043654      6.135149
  H      -3.522255     -1.553376      5.746056
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.351132223679
  N      -3.975572     -4.520847      1.466363
  C      -4.150920     -5.760888      0.740561
  C      -3.003125     -6.677073      1.165999
  N      -2.958848     -6.721202      2.643961
  C      -3.912297     -7.700161      3.205251
  C      -4.534191     -7.158108      4.494123
  N      -5.045911     -5.833450      4.194810
  Mo     -3.855700     -4.345299      3.518171
  N      -2.200741     -4.916237      4.579384
  C      -1.176945     -5.421049      3.669538
  C      -1.598043     -6.816986      3.206273
  H      -0.173941     -5.409117      4.118600
  H      -1.132094     -4.750680      2.798246
  H      -1.605745     -7.508172      4.061006
  H      -0.890559     -7.216323      2.463131
  H      -5.321646     -7.842033      4.842546
  H      -3.782856     -7.094284      5.295577
  H      -4.715429     -7.853170      2.471173
  H      -3.420337     -8.673812      3.372771
  H      -4.148264     -5.601550     -0.349248
  H      -5.129164     -6.187105      1.002834
  H      -2.058915     -6.243078      0.808786
  H      -3.096141     -7.689975      0.737078
  C      -3.167701     -3.507407      1.067140
  C      -2.908185     -2.978354     -0.214819
  C      -2.187884     -1.793881     -0.283837
  C      -1.758697     -1.143348      0.885428
  C      -2.002161     -1.758645      2.116765
  C      -1.583754     -1.190527      3.415596
  O      -1.471613     -1.831935      4.449894
  C      -1.336150      0.321820      3.483177
  O      -0.530012      0.951897      2.878094
  Br     -2.543658      1.135227      4.839353
  N      -2.635112     -2.948924      2.187015
  C      -6.387647     -5.575079      4.040411
  C      -7.452595     -6.273760      4.660405
  C      -8.748176     -5.799172      4.506848
  C      -8.985823     -4.652205      3.742591
  C      -7.885102     -4.053815      3.128536
  C      -8.061019     -2.894456      2.217227
  O      -9.058708     -2.216315      2.091151
  C      -6.806391     -2.526964      1.390696
  O      -6.028473     -1.658438      1.604184
  Br     -6.908334     -3.505127     -0.348234
  N      -6.625197     -4.508898      3.240566
  C      -2.065013     -5.120570      5.917092
  C      -0.949859     -5.788948      6.506900
  C      -0.852208     -5.912738      7.879830
  C      -1.875088     -5.416395      8.699522
  C      -2.962126     -4.836005      8.058876
  C      -4.147692     -4.434178      8.860405
  O      -4.156032     -4.167575     10.044703
  C      -5.497009     -4.425790      8.105727
  O      -6.059807     -3.489705      7.629045
  Br     -6.280792     -6.237016      8.184525
  N      -3.070514     -4.673943      6.721719
  H      -3.316324     -3.450288     -1.108087
  H      -1.985827     -1.338404     -1.254357
  H      -1.221175     -0.199421      0.831515
  H      -7.260679     -7.150926      5.275995
  H      -9.574736     -6.316126      4.996618
  H      -9.982628     -4.238073      3.596481
  H      -0.168397     -6.216063      5.882475
  H       0.010620     -6.418302      8.315488
  H      -1.864190     -5.505396      9.784629
  N      -4.324209     -2.837324      4.391681
  N      -4.173428     -2.367801      5.716330
  H      -3.783531     -3.187337      6.302105
  H      -5.075262     -2.056550      6.109099
  H      -3.509050     -1.572343      5.732241
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.351576089794
  N      -3.981383     -4.536182      1.450302
  C      -4.141202     -5.782196      0.730264
  C      -2.990968     -6.689561      1.166283
  N      -2.955024     -6.729795      2.645319
  C      -3.909955     -7.709818      3.202816
  C      -4.537454     -7.165756      4.487048
  N      -5.046979     -5.840469      4.184330
  Mo     -3.844085     -4.364127      3.504974
  N      -2.189330     -4.925465      4.576167
  C      -1.165431     -5.437929      3.671234
  C      -1.595508     -6.832832      3.211262
  H      -0.163124     -5.434291      4.121702
  H      -1.113114     -4.769302      2.798091
  H      -1.610756     -7.519292      4.070334
  H      -0.890613     -7.242894      2.471296
  H      -5.327846     -7.848025      4.830732
  H      -3.789542     -7.103551      5.291496
  H      -4.708479     -7.865590      2.464333
  H      -3.418723     -8.682631      3.373896
  H      -4.132639     -5.628183     -0.360290
  H      -5.118218     -6.215671      0.987137
  H      -2.046414     -6.250833      0.814549
  H      -3.075441     -7.703870      0.738375
  C      -3.169964     -3.525208      1.051369
  C      -2.917236     -2.996322     -0.231722
  C      -2.200710     -1.809515     -0.302139
  C      -1.772082     -1.158553      0.867311
  C      -2.006913     -1.773783      2.098901
  C      -1.605932     -1.197703      3.399055
  O      -1.473135     -1.836014      4.433570
  C      -1.398880      0.322329      3.460676
  O      -0.590595      0.973094      2.880660
  Br     -2.640543      1.097003      4.809566
  N      -2.633554     -2.968430      2.167806
  C      -6.388990     -5.580925      4.034436
  C      -7.455938     -6.280664      4.647949
  C      -8.750592     -5.804314      4.491493
  C      -8.982412     -4.647951      3.739939
  C      -7.878020     -4.043547      3.137430
  C      -8.046021     -2.839091      2.284225
  O      -9.059319     -2.184075      2.158326
  C      -6.787324     -2.395701      1.500093
  O      -6.000633     -1.558986      1.796565
  Br     -6.723622     -3.402265     -0.225944
  N      -6.624327     -4.511645      3.241661
  C      -2.058106     -5.118743      5.918815
  C      -0.941667     -5.779386      6.519451
  C      -0.856362     -5.892977      7.894571
  C      -1.887133     -5.396200      8.702500
  C      -2.973041     -4.823838      8.050916
  C      -4.164476     -4.429683      8.843597
  O      -4.185155     -4.164751     10.028721
  C      -5.507807     -4.440666      8.082145
  O      -6.091243     -3.518369      7.603736
  Br     -6.263924     -6.264181      8.168042
  N      -3.068998     -4.668405      6.711700
  H      -3.329505     -3.468347     -1.122234
  H      -2.003524     -1.353510     -1.272855
  H      -1.241577     -0.210388      0.812900
  H      -7.263417     -7.157277      5.263984
  H      -9.580422     -6.321585      4.974672
  H      -9.976975     -4.225425      3.604902
  H      -0.153913     -6.208170      5.904683
  H       0.004889     -6.391663      8.341472
  H      -1.882098     -5.481041      9.787714
  N      -4.314309     -2.846346      4.365198
  N      -4.163750     -2.362588      5.685612
  H      -3.753498     -3.164957      6.276379
  H      -5.070549     -2.066052      6.077569
  H      -3.519201     -1.551047      5.688613
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.352550018937
  N      -3.986335     -4.528777      1.436702
  C      -4.126645     -5.777468      0.717108
  C      -2.971157     -6.670499      1.165847
  N      -2.950937     -6.705928      2.647914
  C      -3.907032     -7.698139      3.188502
  C      -4.542544     -7.170204      4.474546
  N      -5.050409     -5.842405      4.177194
  Mo     -3.829363     -4.380084      3.496370
  N      -2.181227     -4.928985      4.586752
  C      -1.154371     -5.437957      3.683542
  C      -1.590283     -6.826669      3.215164
  H      -0.154571     -5.438653      4.139408
  H      -1.095987     -4.765339      2.814254
  H      -1.613513     -7.516052      4.070959
  H      -0.890449     -7.240694      2.473605
  H      -5.334246     -7.857051      4.806342
  H      -3.801588     -7.111736      5.286362
  H      -4.701310     -7.848156      2.444499
  H      -3.409993     -8.670080      3.348116
  H      -4.108184     -5.624657     -0.373755
  H      -5.102759     -6.219232      0.964323
  H      -2.029168     -6.220091      0.822136
  H      -3.037751     -7.687476      0.741944
  C      -3.169258     -3.518228      1.045272
  C      -2.925850     -2.976564     -0.234548
  C      -2.209161     -1.788460     -0.297018
  C      -1.772729     -1.150478      0.876626
  C      -1.997030     -1.781211      2.102755
  C      -1.586270     -1.223686      3.408307
  O      -1.420037     -1.875797      4.428869
  C      -1.367851      0.292351      3.484112
  O      -0.566995      0.942464      2.893556
  Br     -2.610470      1.070651      4.827775
  N      -2.622599     -2.977317      2.163392
  C      -6.392892     -5.579232      4.037418
  C      -7.456544     -6.278129      4.659700
  C      -8.751809     -5.798259      4.514020
  C      -8.989513     -4.642114      3.763761
  C      -7.890243     -4.044023      3.144990
  C      -8.058003     -2.842958      2.291312
  O      -9.061742     -2.172095      2.172944
  C      -6.819552     -2.453784      1.446054
  O      -5.999881     -1.632326      1.689620
  Br     -6.915165     -3.439612     -0.293877
  N      -6.636671     -4.511697      3.244957
  C      -2.053612     -5.121176      5.928349
  C      -0.936047     -5.775657      6.531295
  C      -0.852492     -5.889687      7.906887
  C      -1.887231     -5.397663      8.713044
  C      -2.972499     -4.828007      8.059774
  C      -4.163715     -4.429588      8.850195
  O      -4.179232     -4.155168     10.033265
  C      -5.503822     -4.408107      8.083444
  O      -6.057575     -3.470971      7.597947
  Br     -6.307999     -6.210557      8.156682
  N      -3.067036     -4.674901      6.720353
  H      -3.346308     -3.438085     -1.127050
  H      -2.018443     -1.321153     -1.263729
  H      -1.242779     -0.201427      0.828286
  H      -7.259898     -7.151915      5.278720
  H      -9.577725     -6.314522      5.005070
  H      -9.985164     -4.219150      3.634950
  H      -0.146357     -6.201673      5.917367
  H       0.010207     -6.385031      8.354158
  H      -1.884736     -5.481309      9.798538
  N      -4.303387     -2.867442      4.363431
  N      -4.177391     -2.379591      5.681833
  H      -3.783913     -3.186627      6.283424
  H      -5.090609     -2.077895      6.055963
  H      -3.526881     -1.571985      5.695656
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.352912779308
  N      -3.996911     -4.525099      1.420397
  C      -4.121645     -5.776992      0.702409
  C      -2.961046     -6.656494      1.163614
  N      -2.952835     -6.684419      2.648835
  C      -3.910821     -7.685062      3.179174
  C      -4.552320     -7.166730      4.465924
  N      -5.058865     -5.837605      4.169892
  Mo     -3.820376     -4.392630      3.483081
  N      -2.180008     -4.926859      4.594009
  C      -1.149916     -5.436861      3.694329
  C      -1.592069     -6.820388      3.220529
  H      -0.152264     -5.442242      4.154620
  H      -1.084860     -4.762105      2.827290
  H      -1.624812     -7.511563      4.074061
  H      -0.895119     -7.239114      2.478989
  H      -5.345642     -7.856226      4.789093
  H      -3.815891     -7.111131      5.282552
  H      -4.702959     -7.830792      2.432057
  H      -3.409707     -8.656065      3.331327
  H      -4.093593     -5.626629     -0.388749
  H      -5.096768     -6.225098      0.942274
  H      -2.020990     -6.195952      0.827639
  H      -3.010277     -7.677177      0.746374
  C      -3.173788     -3.517260      1.031342
  C      -2.939967     -2.966816     -0.247062
  C      -2.222064     -1.779338     -0.306876
  C      -1.773251     -1.150894      0.867018
  C      -1.985568     -1.792464      2.090519
  C      -1.550989     -1.248515      3.394136
  O      -1.374212     -1.909355      4.406716
  C      -1.358071      0.268955      3.489354
  O      -0.551625      0.934624      2.924586
  Br     -2.574402      1.000608      4.883156
  N      -2.613688     -2.987862      2.148315
  C      -6.401746     -5.569831      4.038971
  C      -7.463712     -6.263425      4.671609
  C      -8.759543     -5.780801      4.533226
  C      -9.002242     -4.630285      3.775851
  C      -7.905436     -4.041862      3.144199
  C      -8.063541     -2.860496      2.265685
  O      -9.045323     -2.155474      2.157636
  C      -6.808151     -2.495733      1.435403
  O      -5.990803     -1.670112      1.670364
  Br     -6.954683     -3.430249     -0.332804
  N      -6.651108     -4.505315      3.244752
  C      -2.053937     -5.112082      5.935328
  C      -0.934187     -5.756838      6.542103
  C      -0.847357     -5.863551      7.917782
  C      -1.884530     -5.373804      8.722771
  C      -2.973920     -4.816412      8.066922
  C      -4.169962     -4.425004      8.856949
  O      -4.186491     -4.156133     10.040889
  C      -5.518500     -4.461617      8.104053
  O      -6.115710     -3.544031      7.632508
  Br     -6.272322     -6.281263      8.235490
  N      -3.070606     -4.669290      6.726888
  H      -3.369031     -3.421075     -1.139483
  H      -2.038087     -1.304672     -1.271636
  H      -1.240114     -0.203629      0.820043
  H      -7.266658     -7.134631      5.294378
  H      -9.582652     -6.295787      5.030769
  H      -9.999135     -4.210986      3.643286
  H      -0.142199     -6.180665      5.929445
  H       0.019083     -6.351104      8.366334
  H      -1.882268     -5.452036      9.808817
  N      -4.293318     -2.884819      4.354778
  N      -4.174237     -2.380124      5.663969
  H      -3.769355     -3.181568      6.270077
  H      -5.091557     -2.086528      6.037077
  H      -3.534069     -1.563348      5.670326
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.353423016317
  N      -4.009286     -4.526833      1.411510
  C      -4.116497     -5.780603      0.691905
  C      -2.950710     -6.649350      1.159788
  N      -2.951251     -6.679121      2.647220
  C      -3.911891     -7.685576      3.167516
  C      -4.556977     -7.174217      4.454827
  N      -5.061096     -5.842492      4.163261
  Mo     -3.806357     -4.412997      3.475423
  N      -2.169409     -4.937496      4.600352
  C      -1.138531     -5.452730      3.703565
  C      -1.591554     -6.830370      3.223457
  H      -0.142340     -5.470648      4.165994
  H      -1.063498     -4.774184      2.839684
  H      -1.635608     -7.522934      4.075906
  H      -0.897558     -7.255979      2.482496
  H      -5.352912     -7.864478      4.769549
  H      -3.823189     -7.125157      5.274134
  H      -4.701569     -7.826545      2.416841
  H      -3.410344     -8.656804      3.313758
  H      -4.080850     -5.629684     -0.398879
  H      -5.088897     -6.238578      0.923523
  H      -2.012292     -6.178534      0.832842
  H      -2.985308     -7.670508      0.742077
  C      -3.181973     -3.519544      1.025157
  C      -2.962178     -2.957723     -0.250740
  C      -2.246150     -1.769245     -0.307537
  C      -1.783385     -1.152402      0.867155
  C      -1.978158     -1.805850      2.086657
  C      -1.522076     -1.274565      3.387548
  O      -1.322190     -1.945404      4.388896
  C      -1.375377      0.247225      3.507129
  O      -0.608256      0.953092      2.936793
  Br     -2.656122      0.923909      4.875908
  N      -2.606540     -3.002367      2.139852
  C      -6.404525     -5.568761      4.045051
  C      -7.463972     -6.258148      4.685273
  C      -8.759732     -5.772331      4.555027
  C      -9.005290     -4.622958      3.796970
  C      -7.909171     -4.036499      3.161998
  C      -8.060561     -2.856815      2.281186
  O      -9.035771     -2.140861      2.179595
  C      -6.793137     -2.482205      1.474802
  O      -5.977995     -1.658625      1.724535
  Br     -6.897828     -3.417928     -0.297441
  N      -6.656061     -4.501499      3.257299
  C      -2.046858     -5.113288      5.944047
  C      -0.927784     -5.751794      6.560572
  C      -0.849982     -5.851115      7.937481
  C      -1.892091     -5.358377      8.733933
  C      -2.977443     -4.803668      8.068330
  C      -4.180494     -4.409736      8.844674
  O      -4.213690     -4.137053     10.027478
  C      -5.514745     -4.420866      8.067209
  O      -6.070028     -3.501911      7.549503
  Br     -6.253870     -6.251802      8.092961
  N      -3.066223     -4.664102      6.727327
  H      -3.401618     -3.404115     -1.141674
  H      -2.073163     -1.285745     -1.269762
  H      -1.250163     -0.204818      0.822921
  H      -7.265196     -7.129818      5.306945
  H      -9.581490     -6.286669      5.055484
  H     -10.002866     -4.204954      3.666800
  H      -0.131716     -6.178717      5.955469
  H       0.014099     -6.335144      8.394680
  H      -1.895442     -5.432076      9.820115
  N      -4.280656     -2.908862      4.350889
  N      -4.173328     -2.396131      5.657794
  H      -3.760626     -3.189620      6.267375
  H      -5.097277     -2.113230      6.024364
  H      -3.547711     -1.567190      5.662901
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.353903105142
  N      -4.016055     -4.527909      1.404628
  C      -4.108361     -5.781003      0.679066
  C      -2.938270     -6.643263      1.148856
  N      -2.944774     -6.680983      2.637113
  C      -3.909093     -7.689920      3.147921
  C      -4.558940     -7.183299      4.434471
  N      -5.060226     -5.848693      4.149166
  Mo     -3.791931     -4.430175      3.467977
  N      -2.156289     -4.949650      4.602942
  C      -1.124851     -5.471313      3.709602
  C      -1.588392     -6.843093      3.221091
  H      -0.130527     -5.505703      4.174301
  H      -1.037302     -4.787833      2.850106
  H      -1.644606     -7.537400      4.072055
  H      -0.894305     -7.273708      2.482505
  H      -5.358318     -7.873495      4.739699
  H      -3.827750     -7.143028      5.256043
  H      -4.695265     -7.826067      2.392704
  H      -3.410188     -8.662199      3.291400
  H      -4.066391     -5.625813     -0.410653
  H      -5.077378     -6.249945      0.901997
  H      -2.000535     -6.164112      0.831833
  H      -2.962200     -7.662690      0.726104
  C      -3.187476     -3.518268      1.021658
  C      -2.980647     -2.944343     -0.250894
  C      -2.268291     -1.754165     -0.304231
  C      -1.793495     -1.149131      0.871790
  C      -1.971549     -1.814539      2.086327
  C      -1.496056     -1.294723      3.383533
  O      -1.243240     -1.977867      4.364777
  C      -1.360215      0.229178      3.514363
  O      -0.631441      0.957121      2.923008
  Br     -2.662298      0.878483      4.884525
  N      -2.599062     -3.011931      2.134001
  C      -6.403862     -5.570659      4.040266
  C      -7.461292     -6.264028      4.676410
  C      -8.757462     -5.779005      4.551214
  C      -9.004220     -4.623591      3.803199
  C      -7.907518     -4.027295      3.178225
  C      -8.056735     -2.826780      2.322793
  O      -9.052426     -2.142352      2.201291
  C      -6.808645     -2.447334      1.491905
  O      -5.990453     -1.619759      1.715989
  Br     -6.891468     -3.445299     -0.249702
  N      -6.654812     -4.494868      3.265679
  C      -2.037632     -5.116006      5.950729
  C      -0.918908     -5.748343      6.577396
  C      -0.851206     -5.837880      7.955541
  C      -1.897659     -5.340383      8.742571
  C      -2.979972     -4.790093      8.066712
  C      -4.186729     -4.388890      8.831569
  O      -4.230766     -4.084341     10.006785
  C      -5.510986     -4.405621      8.039726
  O      -6.080693     -3.488840      7.534795
  Br     -6.306466     -6.207160      8.201391
  N      -3.059971     -4.657762      6.724458
  H      -3.428168     -3.384150     -1.140469
  H      -2.107123     -1.261553     -1.263499
  H      -1.262359     -0.199886      0.832401
  H      -7.261088     -7.141143      5.289446
  H      -9.578937     -6.297339      5.047550
  H     -10.002176     -4.205210      3.680729
  H      -0.117843     -6.178208      5.981042
  H       0.010231     -6.316846      8.423359
  H      -1.904629     -5.407532      9.828886
  N      -4.271291     -2.930275      4.346440
  N      -4.181039     -2.411194      5.653795
  H      -3.777682     -3.200257      6.270903
  H      -5.111945     -2.130710      6.002715
  H      -3.565083     -1.574052      5.663653
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.354248751124
  N      -4.025588     -4.527705      1.391438
  C      -4.096113     -5.784142      0.667190
  C      -2.920398     -6.631186      1.148970
  N      -2.940507     -6.664746      2.638593
  C      -3.908068     -7.679381      3.137827
  C      -4.568319     -7.180813      4.421976
  N      -5.068218     -5.844817      4.137904
  Mo     -3.785046     -4.441031      3.455270
  N      -2.155758     -4.946114      4.609242
  C      -1.119196     -5.469196      3.723187
  C      -1.586266     -6.836454      3.229314
  H      -0.128795     -5.509942      4.195613
  H      -1.021245     -4.784137      2.866520
  H      -1.652006     -7.531421      4.078227
  H      -0.892795     -7.270116      2.492757
  H      -5.369659     -7.873509      4.717038
  H      -3.843744     -7.143290      5.250007
  H      -4.688901     -7.812664      2.376804
  H      -3.406136     -8.650506      3.277991
  H      -4.044215     -5.630610     -0.422387
  H      -5.061900     -6.263938      0.880780
  H      -1.985303     -6.141690      0.840358
  H      -2.927447     -7.652675      0.731104
  C      -3.196092     -3.517012      1.010086
  C      -3.000550     -2.933936     -0.260059
  C      -2.285796     -1.744790     -0.311010
  C      -1.798118     -1.150695      0.865272
  C      -1.965170     -1.827831      2.075345
  C      -1.467811     -1.328716      3.372366
  O      -1.179052     -2.028640      4.331166
  C      -1.315872      0.191930      3.516906
  O      -0.550160      0.912088      2.965378
  Br     -2.486939      0.811046      5.017178
  N      -2.594789     -3.023009      2.119807
  C      -6.412183     -5.563269      4.039166
  C      -7.464157     -6.260667      4.680630
  C      -8.762716     -5.780707      4.562005
  C      -9.018434     -4.625622      3.816680
  C      -7.927445     -4.024044      3.186591
  C      -8.085017     -2.821357      2.335438
  O      -9.086808     -2.147539      2.206886
  C      -6.849833     -2.453707      1.481582
  O      -6.030148     -1.620767      1.677678
  Br     -6.964625     -3.478634     -0.244607
  N      -6.671356     -4.486214      3.267961
  C      -2.039679     -5.101182      5.957272
  C      -0.919052     -5.722304      6.590367
  C      -0.851512     -5.801766      7.968782
  C      -1.902636     -5.306694      8.751761
  C      -2.987625     -4.768909      8.071112
  C      -4.199671     -4.374295      8.832680
  O      -4.246723     -4.064331     10.006057
  C      -5.529221     -4.437310      8.049862
  O      -6.113329     -3.549362      7.510676
  Br     -6.242783     -6.275950      8.179041
  N      -3.065990     -4.644140      6.727615
  H      -3.458303     -3.366060     -1.148692
  H      -2.134236     -1.243363     -1.267540
  H      -1.266747     -0.201540      0.829297
  H      -7.258648     -7.137471      5.292457
  H      -9.578716     -6.301244      5.065037
  H     -10.018545     -4.209806      3.702468
  H      -0.114119     -6.150352      5.997780
  H       0.012709     -6.271762      8.440391
  H      -1.911301     -5.368029      9.838586
  N      -4.266732     -2.943345      4.332948
  N      -4.194144     -2.407376      5.631592
  H      -3.786585     -3.190382      6.257660
  H      -5.131072     -2.137078      5.971585
  H      -3.591374     -1.559896      5.638720
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.354578661820
  N      -4.026697     -4.533481      1.381006
  C      -4.082875     -5.792012      0.658073
  C      -2.904816     -6.630669      1.149294
  N      -2.934886     -6.663268      2.639876
  C      -3.909036     -7.677355      3.131775
  C      -4.577609     -7.179685      4.411898
  N      -5.071956     -5.841751      4.125121
  Mo     -3.772804     -4.452872      3.443309
  N      -2.149084     -4.949122      4.612753
  C      -1.109658     -5.478931      3.734418
  C      -1.583114     -6.842071      3.237336
  H      -0.123400     -5.529317      4.214722
  H      -0.998401     -4.793916      2.879872
  H      -1.658733     -7.535082      4.086258
  H      -0.889867     -7.281464      2.504474
  H      -5.382575     -7.871462      4.700139
  H      -3.859243     -7.144012      5.246103
  H      -4.684876     -7.809235      2.365575
  H      -3.407546     -8.648783      3.273688
  H      -4.022841     -5.639679     -0.431452
  H      -5.046976     -6.278805      0.863798
  H      -1.970366     -6.136243      0.846059
  H      -2.902642     -7.653282      0.734311
  C      -3.197163     -3.521791      0.999269
  C      -3.012720     -2.930407     -0.268458
  C      -2.295685     -1.741755     -0.318305
  C      -1.794794     -1.157767      0.857234
  C      -1.950051     -1.846452      2.062844
  C      -1.426381     -1.371270      3.358842
  O      -1.119048     -2.087956      4.297949
  C      -1.311837      0.147349      3.543771
  O      -0.598102      0.911159      2.983338
  Br     -2.554862      0.712735      5.013747
  N      -2.583666     -3.038781      2.105872
  C      -6.414829     -5.554083      4.034739
  C      -7.463837     -6.252279      4.681280
  C      -8.762570     -5.770465      4.570734
  C      -9.021758     -4.612885      3.830209
  C      -7.934082     -4.012623      3.193056
  C      -8.095504     -2.812927      2.340250
  O      -9.071023     -2.093506      2.266813
  C      -6.852339     -2.439489      1.502065
  O      -6.004088     -1.645168      1.735532
  Br     -7.015213     -3.366931     -0.274745
  N      -6.676458     -4.472665      3.270104
  C      -2.036117     -5.088217      5.961545
  C      -0.915945     -5.699131      6.603149
  C      -0.851316     -5.767122      7.982138
  C      -1.907995     -5.273342      8.758942
  C      -2.993541     -4.746940      8.071815
  C      -4.213771     -4.364056      8.827088
  O      -4.267405     -4.057593     10.000808
  C      -5.546173     -4.488303      8.054802
  O      -6.176097     -3.629934      7.519369
  Br     -6.176219     -6.357376      8.197971
  N      -3.066407     -4.629860      6.726748
  H      -3.481047     -3.355378     -1.155603
  H      -2.153519     -1.232816     -1.272523
  H      -1.261691     -0.209429      0.823847
  H      -7.256224     -7.131515      5.289262
  H      -9.576032     -6.290858      5.078257
  H     -10.022754     -4.196819      3.721861
  H      -0.106945     -6.126901      6.016070
  H       0.013953     -6.229084      8.459429
  H      -1.920559     -5.330292      9.846189
  N      -4.255727     -2.952833      4.313992
  N      -4.193704     -2.393711      5.599968
  H      -3.755628     -3.158792      6.231546
  H      -5.137230     -2.150801      5.944578
  H      -3.620621     -1.524566      5.589887
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.354857361554
  N      -4.038341     -4.538115      1.374743
  C      -4.075838     -5.794996      0.646121
  C      -2.890392     -6.621397      1.140066
  N      -2.926118     -6.659811      2.631469
  C      -3.897018     -7.682688      3.113235
  C      -4.571716     -7.194830      4.393243
  N      -5.069625     -5.856686      4.111484
  Mo     -3.766271     -4.470980      3.434612
  N      -2.144853     -4.956837      4.614289
  C      -1.101460     -5.485004      3.738903
  C      -1.575805     -6.844046      3.232530
  H      -0.117761     -5.543044      4.222623
  H      -0.982908     -4.794233      2.889599
  H      -1.657105     -7.541358      4.077775
  H      -0.881391     -7.281448      2.499122
  H      -5.375343     -7.891251      4.672929
  H      -3.856754     -7.162078      5.230411
  H      -4.669584     -7.813556      2.343626
  H      -3.390785     -8.651975      3.250940
  H      -4.010426     -5.638085     -0.442341
  H      -5.034943     -6.294397      0.843709
  H      -1.959762     -6.115288      0.844422
  H      -2.873644     -7.642820      0.722422
  C      -3.214054     -3.518674      0.995142
  C      -3.046296     -2.912600     -0.267579
  C      -2.330547     -1.723386     -0.314910
  C      -1.810429     -1.153371      0.858849
  C      -1.948985     -1.853937      2.059465
  C      -1.386756     -1.395858      3.345909
  O      -1.061395     -2.123692      4.270113
  C      -1.245543      0.120554      3.536254
  O      -0.527797      0.876773      2.972037
  Br     -2.423906      0.693713      5.061750
  N      -2.585699     -3.046000      2.099626
  C      -6.414685     -5.569438      4.033546
  C      -7.455331     -6.274498      4.686020
  C      -8.757652     -5.799474      4.587155
  C      -9.028378     -4.641253      3.851815
  C      -7.946802     -4.031690      3.213874
  C      -8.112304     -2.829250      2.365883
  O      -9.087442     -2.108528      2.300610
  C      -6.855324     -2.432539      1.559895
  O      -6.021596     -1.631031      1.817928
  Br     -6.976240     -3.329013     -0.236762
  N      -6.685964     -4.482416      3.280382
  C      -2.035237     -5.084304      5.964819
  C      -0.915891     -5.686476      6.617269
  C      -0.861352     -5.749013      7.997011
  C      -1.924840     -5.255008      8.764747
  C      -3.004322     -4.729884      8.067141
  C      -4.232700     -4.343055      8.806196
  O      -4.303350     -4.022113      9.975365
  C      -5.544011     -4.398647      7.991035
  O      -6.138401     -3.499919      7.482542
  Br     -6.271506     -6.233616      8.119916
  N      -3.069639     -4.620640      6.721834
  H      -3.525607     -3.328808     -1.152661
  H      -2.200894     -1.205075     -1.265702
  H      -1.274249     -0.206616      0.827551
  H      -7.239806     -7.156595      5.287090
  H      -9.564933     -6.327303      5.096920
  H     -10.032557     -4.231443      3.750031
  H      -0.101876     -6.115681      6.038432
  H       0.001400     -6.206857      8.482875
  H      -1.944750     -5.307790      9.851959
  N      -4.259994     -2.982554      4.314633
  N      -4.227453     -2.428873      5.603846
  H      -3.802244     -3.198203      6.239337
  H      -5.179952     -2.192497      5.929154
  H      -3.659599     -1.554625      5.611405
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355145930884
  N      -4.043590     -4.531978      1.371922
  C      -4.071901     -5.787872      0.639096
  C      -2.885638     -6.611081      1.136565
  N      -2.926608     -6.652689      2.628606
  C      -3.901697     -7.675851      3.103303
  C      -4.581795     -7.190203      4.380998
  N      -5.074641     -5.849038      4.101816
  Mo     -3.758339     -4.474912      3.429744
  N      -2.142583     -4.960465      4.619782
  C      -1.097502     -5.492944      3.748330
  C      -1.578870     -6.846690      3.234212
  H      -0.117010     -5.562365      4.236339
  H      -0.967985     -4.798116      2.903438
  H      -1.668135     -7.547340      4.076353
  H      -0.884906     -7.285324      2.500618
  H      -5.389116     -7.885336      4.652136
  H      -3.871310     -7.163926      5.222017
  H      -4.671026     -7.802903      2.329890
  H      -3.397666     -8.645979      3.240394
  H      -4.000045     -5.627807     -0.448410
  H      -5.029780     -6.292257      0.829307
  H      -1.954853     -6.101471      0.847131
  H      -2.863070     -7.632109      0.717773
  C      -3.218292     -3.511585      0.993478
  C      -3.061266     -2.894785     -0.264934
  C      -2.340583     -1.708900     -0.310395
  C      -1.802842     -1.152512      0.861555
  C      -1.930515     -1.862720      2.057489
  C      -1.343070     -1.417953      3.337329
  O      -0.999914     -2.155871      4.246842
  C      -1.198542      0.097541      3.538916
  O      -0.500842      0.863835      2.963717
  Br     -2.390773      0.667756      5.059921
  N      -2.574963     -3.051237      2.095254
  C      -6.419605     -5.554870      4.034183
  C      -7.457410     -6.263315      4.687252
  C      -8.760832     -5.790178      4.595701
  C      -9.035379     -4.630549      3.864489
  C      -7.955215     -4.015459      3.230109
  C      -8.120576     -2.809105      2.386229
  O      -9.122615     -2.134259      2.263592
  C      -6.876221     -2.436135      1.550083
  O      -6.061450     -1.599690      1.751049
  Br     -6.985920     -3.439379     -0.190584
  N      -6.693515     -4.463414      3.289287
  C      -2.034309     -5.076062      5.972106
  C      -0.914267     -5.671585      6.631396
  C      -0.862116     -5.726356      8.011207
  C      -1.928374     -5.231096      8.774174
  C      -3.008100     -4.713572      8.071017
  C      -4.239671     -4.327272      8.805077
  O      -4.317844     -4.007055      9.973825
  C      -5.553018     -4.441971      7.999324
  O      -6.174234     -3.577363      7.464746
  Br     -6.190552     -6.310757      8.127109
  N      -3.070727     -4.608605      6.725059
  H      -3.552681     -3.300865     -1.147662
  H      -2.219696     -1.183009     -1.258069
  H      -1.261674     -0.208540      0.832487
  H      -7.239848     -7.149257      5.281461
  H      -9.565793     -6.322069      5.104869
  H     -10.040341     -4.222369      3.766372
  H      -0.096892     -6.100948      6.057446
  H       0.001239     -6.178445      8.501687
  H      -1.950235     -5.278457      9.861435
  N      -4.249422     -2.990743      4.313869
  N      -4.233511     -2.434349      5.601629
  H      -3.814925     -3.205408      6.240367
  H      -5.190579     -2.200783      5.916109
  H      -3.668751     -1.557747      5.616719
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355371816140
  N      -4.036100     -4.539820      1.372224
  C      -4.067777     -5.794686      0.637595
  C      -2.883107     -6.623901      1.132338
  N      -2.921222     -6.671203      2.623801
  C      -3.902588     -7.686067      3.100639
  C      -4.585819     -7.192549      4.373752
  N      -5.072410     -5.849804      4.090780
  Mo     -3.750162     -4.477748      3.426703
  N      -2.134555     -4.968592      4.617036
  C      -1.089912     -5.508596      3.749646
  C      -1.575274     -6.861285      3.233625
  H      -0.112385     -5.587081      4.242592
  H      -0.949844     -4.813958      2.906558
  H      -1.667226     -7.559793      4.077021
  H      -0.879357     -7.302036      2.503361
  H      -5.396959     -7.883792      4.643619
  H      -3.878794     -7.167426      5.217858
  H      -4.669179     -7.814911      2.324888
  H      -3.403762     -8.657949      3.245727
  H      -3.996527     -5.632571     -0.449762
  H      -5.026175     -6.298850      0.826878
  H      -1.950341     -6.118984      0.840647
  H      -2.867615     -7.643705      0.710127
  C      -3.215467     -3.516266      0.991450
  C      -3.065473     -2.895107     -0.265173
  C      -2.346395     -1.707720     -0.311218
  C      -1.804172     -1.155095      0.859866
  C      -1.923788     -1.871602      2.052711
  C      -1.331238     -1.436854      3.333698
  O      -0.957435     -2.183452      4.223524
  C      -1.234578      0.077460      3.565686
  O      -0.550227      0.877707      3.022612
  Br     -2.430235      0.568734      5.115422
  N      -2.568016     -3.059211      2.090744
  C      -6.415557     -5.554021      4.025487
  C      -7.452893     -6.269773      4.671041
  C      -8.756234     -5.796634      4.582541
  C      -9.029892     -4.629727      3.862533
  C      -7.950235     -4.009008      3.232392
  C      -8.123906     -2.794916      2.400171
  O      -9.120843     -2.107354      2.311182
  C      -6.886025     -2.407126      1.561464
  O      -6.052597     -1.594586      1.786320
  Br     -7.017033     -3.360949     -0.203487
  N      -6.687701     -4.456970      3.289657
  C      -2.027126     -5.070069      5.971216
  C      -0.907605     -5.660263      6.636141
  C      -0.858607     -5.707059      8.016352
  C      -1.927131     -5.209918      8.774714
  C      -3.006521     -4.697912      8.067619
  C      -4.237129     -4.305911      8.798666
  O      -4.312314     -3.952625      9.958011
  C      -5.552637     -4.439434      7.999685
  O      -6.177209     -3.593319      7.440287
  Br     -6.183595     -6.308393      8.176462
  N      -3.064892     -4.597654      6.720338
  H      -3.562806     -3.298232     -1.146162
  H      -2.233256     -1.177937     -1.257632
  H      -1.265962     -0.209294      0.833006
  H      -7.234236     -7.161010      5.256571
  H      -9.561611     -6.332066      5.087146
  H     -10.035062     -4.220897      3.768578
  H      -0.087386     -6.089716      6.066427
  H       0.004848     -6.154039      8.511166
  H      -1.949645     -5.252191      9.862221
  N      -4.243660     -2.988121      4.300755
  N      -4.240752     -2.421381      5.583487
  H      -3.810605     -3.182897      6.227899
  H      -5.202479     -2.202004      5.894059
  H      -3.690317     -1.536002      5.592396
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355223056851
  N      -4.036598     -4.543742      1.366541
  C      -4.056827     -5.798387      0.631254
  C      -2.869773     -6.618711      1.133414
  N      -2.916351     -6.662783      2.624530
  C      -3.896045     -7.682685      3.093554
  C      -4.590776     -7.194537      4.361979
  N      -5.078446     -5.852485      4.076679
  Mo     -3.751204     -4.482611      3.419005
  N      -2.141795     -4.966384      4.621677
  C      -1.090812     -5.503634      3.761078
  C      -1.572352     -6.853661      3.237934
  H      -0.118090     -5.584989      4.262793
  H      -0.942625     -4.805908      2.922466
  H      -1.666279     -7.555489      4.077648
  H      -0.873634     -7.289768      2.508322
  H      -5.401515     -7.889334      4.623566
  H      -3.891387     -7.167891      5.212711
  H      -4.656583     -7.814648      2.312560
  H      -3.392683     -8.651931      3.241320
  H      -3.979365     -5.635660     -0.455575
  H      -5.013279     -6.308175      0.814906
  H      -1.938927     -6.109161      0.845121
  H      -2.846581     -7.639364      0.714122
  C      -3.221208     -3.516153      0.986102
  C      -3.080191     -2.886317     -0.266823
  C      -2.357399     -1.700865     -0.312037
  C      -1.802519     -1.158224      0.857361
  C      -1.918053     -1.881553      2.047013
  C      -1.306774     -1.459479      3.324289
  O      -0.910049     -2.214321      4.196850
  C      -1.131695      0.050741      3.530616
  O      -0.426409      0.809340      2.956492
  Br     -2.270126      0.633077      5.093414
  N      -2.566252     -3.066441      2.084288
  C      -6.423411     -5.557766      4.017896
  C      -7.453927     -6.282052      4.666770
  C      -8.760856     -5.817056      4.586554
  C      -9.045571     -4.649317      3.871995
  C      -7.973659     -4.021131      3.236744
  C      -8.158505     -2.804472      2.410180
  O      -9.143788     -2.098248      2.355562
  C      -6.907279     -2.389578      1.602284
  O      -6.069853     -1.596878      1.876088
  Br     -7.022627     -3.271894     -0.200238
  N      -6.706728     -4.459133      3.287533
  C      -2.036320     -5.053961      5.975542
  C      -0.912820     -5.629207      6.645537
  C      -0.864564     -5.671577      8.025569
  C      -1.940767     -5.185111      8.780651
  C      -3.023212     -4.686184      8.070217
  C      -4.260847     -4.309721      8.799095
  O      -4.340242     -3.956757      9.958168
  C      -5.577053     -4.479085      8.005740
  O      -6.231580     -3.647665      7.458515
  Br     -6.147186     -6.368846      8.167272
  N      -3.079710     -4.588704      6.722240
  H      -3.586245     -3.282268     -1.146549
  H      -2.250775     -1.165333     -1.256168
  H      -1.260214     -0.214744      0.832168
  H      -7.227557     -7.172959      5.249913
  H      -9.559238     -6.358015      5.096335
  H     -10.053196     -4.244348      3.786152
  H      -0.086322     -6.050134      6.078425
  H       0.003079     -6.107992      8.522161
  H      -1.966868     -5.226290      9.868277
  N      -4.251394     -2.996563      4.290900
  N      -4.271665     -2.424697      5.568676
  H      -3.830747     -3.181556      6.217490
  H      -5.238442     -2.221937      5.872614
  H      -3.732038     -1.532813      5.580209
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355612391450
  N      -4.035671     -4.542250      1.362776
  C      -4.053366     -5.796579      0.626940
  C      -2.866452     -6.614540      1.131490
  N      -2.916100     -6.656099      2.622939
  C      -3.895313     -7.678848      3.087871
  C      -4.589900     -7.194439      4.357217
  N      -5.075532     -5.851081      4.073432
  Mo     -3.742375     -4.487448      3.414555
  N      -2.136481     -4.972854      4.620631
  C      -1.085843     -5.510490      3.759837
  C      -1.571927     -6.856600      3.233483
  H      -0.113937     -5.595906      4.261926
  H      -0.935046     -4.810806      2.923157
  H      -1.667768     -7.561264      4.070730
  H      -0.876322     -7.292826      2.500882
  H      -5.401316     -7.889338      4.615881
  H      -3.891427     -7.170095      5.208849
  H      -4.655755     -7.808526      2.306389
  H      -3.391060     -8.648043      3.232274
  H      -3.973319     -5.633607     -0.459625
  H      -5.010104     -6.306427      0.808802
  H      -1.935905     -6.103516      0.844878
  H      -2.840626     -7.635815      0.713713
  C      -3.216807     -3.516516      0.982870
  C      -3.080570     -2.881591     -0.267814
  C      -2.354714     -1.697825     -0.310969
  C      -1.794227     -1.160301      0.858386
  C      -1.906889     -1.887577      2.045977
  C      -1.295146     -1.468147      3.324491
  O      -0.929504     -2.223673      4.209803
  C      -1.160313      0.042304      3.554401
  O      -0.454693      0.822381      3.009830
  Br     -2.356247      0.581584      5.088560
  N      -2.555725     -3.072486      2.080658
  C      -6.421348     -5.551217      4.023213
  C      -7.449623     -6.271457      4.681185
  C      -8.756517     -5.804467      4.608531
  C      -9.044634     -4.639652      3.890651
  C      -7.975153     -4.014962      3.248201
  C      -8.158701     -2.802209      2.416509
  O      -9.150087     -2.106984      2.338782
  C      -6.909972     -2.407777      1.592836
  O      -6.077181     -1.602135      1.841430
  Br     -7.037286     -3.330134     -0.188727
  N      -6.708757     -4.453065      3.293478
  C      -2.031320     -5.055993      5.973866
  C      -0.908509     -5.629714      6.646678
  C      -0.862719     -5.672489      8.026711
  C      -1.940900     -5.186192      8.779396
  C      -3.019662     -4.683646      8.066126
  C      -4.259887     -4.305662      8.790134
  O      -4.345307     -3.967618      9.953222
  C      -5.569078     -4.441783      7.978584
  O      -6.212406     -3.586258      7.455814
  Br     -6.174573     -6.322771      8.103672
  N      -3.074618     -4.587699      6.718430
  H      -3.592415     -3.271829     -1.146650
  H      -2.250584     -1.158731     -1.253369
  H      -1.250638     -0.217595      0.834249
  H      -7.221570     -7.160687      5.266450
  H      -9.552198     -6.343517      5.124646
  H     -10.052229     -4.233870      3.808091
  H      -0.081415     -6.051860      6.081461
  H       0.003695     -6.109926      8.524604
  H      -1.970808     -5.227871      9.866887
  N      -4.237119     -3.004000      4.291582
  N      -4.264301     -2.438289      5.571520
  H      -3.832130     -3.202381      6.219375
  H      -5.231936     -2.230546      5.870226
  H      -3.716464     -1.551895      5.592669
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355655169933
  N      -4.027741     -4.545204      1.372656
  C      -4.063047     -5.795915      0.631241
  C      -2.879759     -6.629687      1.123568
  N      -2.917132     -6.681998      2.614411
  C      -3.901622     -7.693517      3.087795
  C      -4.590672     -7.197555      4.355974
  N      -5.071074     -5.853001      4.070262
  Mo     -3.739633     -4.483411      3.421169
  N      -2.131176     -4.984598      4.616885
  C      -1.084433     -5.529746      3.754253
  C      -1.574101     -6.876318      3.227350
  H      -0.112390     -5.622582      4.254572
  H      -0.929371     -4.830058      2.917906
  H      -1.669004     -7.580470      4.065784
  H      -0.875486     -7.312359      2.496607
  H      -5.405359     -7.886990      4.618457
  H      -3.889791     -7.175677      5.205330
  H      -4.664366     -7.823567      2.308464
  H      -3.406196     -8.666150      3.239243
  H      -3.989494     -5.627813     -0.454958
  H      -5.022433     -6.299197      0.817693
  H      -1.945606     -6.127312      0.832406
  H      -2.868744     -7.648076      0.697517
  C      -3.211329     -3.517747      0.990258
  C      -3.076321     -2.881705     -0.259871
  C      -2.354420     -1.695845     -0.303770
  C      -1.796966     -1.155711      0.865376
  C      -1.908435     -1.881573      2.053517
  C      -1.304676     -1.452616      3.332462
  O      -0.927905     -2.202828      4.217937
  C      -1.189300      0.060499      3.559437
  O      -0.491969      0.850718      3.018710
  Br     -2.407218      0.584234      5.083630
  N      -2.552603     -3.069339      2.088213
  C      -6.415474     -5.552869      4.019709
  C      -7.445918     -6.276349      4.669260
  C      -8.751974     -5.807740      4.596461
  C      -9.035599     -4.638002      3.884907
  C      -7.962360     -4.009705      3.252642
  C      -8.143193     -2.792188      2.426023
  O      -9.144954     -2.113063      2.334911
  C      -6.896214     -2.391792      1.603652
  O      -6.076731     -1.570259      1.845977
  Br     -7.001501     -3.323736     -0.172695
  N      -6.697178     -4.450013      3.297891
  C      -2.024643     -5.058815      5.972790
  C      -0.902767     -5.631758      6.649441
  C      -0.860645     -5.670989      8.029715
  C      -1.938869     -5.180144      8.778992
  C      -3.015283     -4.676549      8.062403
  C      -4.253436     -4.286160      8.781786
  O      -4.341689     -3.929854      9.939179
  C      -5.560664     -4.436149      7.970823
  O      -6.197314     -3.596111      7.416354
  Br     -6.160539     -6.317595      8.131580
  N      -3.067727     -4.582298      6.714362
  H      -3.586757     -3.273567     -1.138414
  H      -2.251761     -1.157952     -1.246792
  H      -1.256106     -0.211274      0.841528
  H      -7.220486     -7.171387      5.246248
  H      -9.550877     -6.350380      5.103650
  H     -10.042698     -4.232104      3.799058
  H      -0.074234     -6.055562      6.087759
  H       0.004251     -6.107283      8.531467
  H      -1.969167     -5.218081      9.866449
  N      -4.233809     -2.997679      4.294533
  N      -4.264410     -2.434209      5.577431
  H      -3.833625     -3.197373      6.225114
  H      -5.233775     -2.226437      5.871465
  H      -3.716836     -1.547586      5.599537
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355769610453
  N      -4.028747     -4.547914      1.363370
  C      -4.051182     -5.799922      0.623228
  C      -2.866233     -6.624328      1.124118
  N      -2.914076     -6.671779      2.615259
  C      -3.899024     -7.688171      3.080209
  C      -4.596480     -7.197604      4.345601
  N      -5.075663     -5.852252      4.059046
  Mo     -3.732936     -4.492601      3.411779
  N      -2.130716     -4.988842      4.619524
  C      -1.080304     -5.532393      3.761413
  C      -1.572068     -6.874795      3.229283
  H      -0.111551     -5.629869      4.266972
  H      -0.918631     -4.830330      2.928317
  H      -1.670981     -7.581400      4.064939
  H      -0.874727     -7.310802      2.497722
  H      -5.412147     -7.888724      4.600227
  H      -3.901630     -7.176729      5.200118
  H      -4.657085     -7.818139      2.296408
  H      -3.400846     -8.659443      3.230739
  H      -3.970855     -5.632839     -0.462628
  H      -5.008944     -6.308246      0.804113
  H      -1.933739     -6.116262      0.838124
  H      -2.845696     -7.643845      0.701407
  C      -3.210340     -3.521561      0.982674
  C      -3.082824     -2.878322     -0.264278
  C      -2.358999     -1.693155     -0.305001
  C      -1.794233     -1.160945      0.864490
  C      -1.899787     -1.894146      2.048715
  C      -1.292712     -1.473340      3.328993
  O      -0.909812     -2.227751      4.208071
  C      -1.173413      0.037883      3.561756
  O      -0.469300      0.826805      3.028053
  Br     -2.396359      0.561699      5.081325
  N      -2.544089     -3.081764      2.079484
  C      -6.420823     -5.548628      4.017211
  C      -7.447885     -6.272569      4.672633
  C      -8.754845     -5.805024      4.606990
  C      -9.043939     -4.635575      3.897272
  C      -7.974744     -4.006517      3.258775
  C      -8.158339     -2.787140      2.435918
  O      -9.157744     -2.104584      2.349496
  C      -6.907956     -2.382934      1.618173
  O      -6.086724     -1.566572      1.871578
  Br     -7.009210     -3.305836     -0.163254
  N      -6.709092     -4.445587      3.297870
  C      -2.025110     -5.053791      5.974791
  C      -0.899382     -5.615615      6.654403
  C      -0.857674     -5.651741      8.034579
  C      -1.940714     -5.167920      8.781522
  C      -3.019415     -4.673132      8.062810
  C      -4.260173     -4.290168      8.782031
  O      -4.348018     -3.925469      9.936866
  C      -5.568017     -4.450125      7.973600
  O      -6.210670     -3.614667      7.418891
  Br     -6.158265     -6.333907      8.139583
  N      -3.070899     -4.581143      6.714117
  H      -3.600692     -3.263195     -1.141669
  H      -2.261514     -1.149208     -1.245135
  H      -1.252868     -0.216693      0.843292
  H      -7.218823     -7.166004      5.250608
  H      -9.549761     -6.347938      5.120085
  H     -10.051591     -4.229532      3.818200
  H      -0.066661     -6.033420      6.094386
  H       0.010464     -6.080237      8.537342
  H      -1.973124     -5.204625      9.868996
  N      -4.227323     -3.006832      4.282797
  N      -4.274910     -2.437432      5.561148
  H      -3.841159     -3.196153      6.215138
  H      -5.247942     -2.236946      5.846775
  H      -3.733055     -1.547437      5.584292
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355821095874
  N      -4.022328     -4.551235      1.360961
  C      -4.045714     -5.802226      0.619314
  C      -2.861449     -6.627395      1.121063
  N      -2.911152     -6.674593      2.611933
  C      -3.897782     -7.689928      3.074571
  C      -4.599192     -7.198681      4.337302
  N      -5.076116     -5.852830      4.048540
  Mo     -3.728117     -4.494822      3.407700
  N      -2.130461     -4.995130      4.619170
  C      -1.077979     -5.539333      3.764046
  C      -1.570293     -6.879357      3.227405
  H      -0.112015     -5.641674      4.273889
  H      -0.910008     -4.835794      2.933584
  H      -1.670029     -7.588132      4.060789
  H      -0.871614     -7.313012      2.495995
  H      -5.416203     -7.889533      4.588385
  H      -3.907883     -7.178042      5.194840
  H      -4.653461     -7.820694      2.288666
  H      -3.400550     -8.661344      3.227886
  H      -3.964069     -5.633714     -0.466211
  H      -5.004060     -6.309707      0.799445
  H      -1.928630     -6.119826      0.835524
  H      -2.841564     -7.646811      0.698229
  C      -3.204873     -3.524039      0.980150
  C      -3.082211     -2.875100     -0.264150
  C      -2.357100     -1.690336     -0.302690
  C      -1.788638     -1.162825      0.867050
  C      -1.893028     -1.899893      2.049276
  C      -1.285739     -1.483083      3.330925
  O      -0.921331     -2.238556      4.216943
  C      -1.146981      0.026714      3.558438
  O      -0.421776      0.801023      3.031748
  Br     -2.380621      0.578616      5.058398
  N      -2.535895     -3.088038      2.076972
  C      -6.421684     -5.547507      4.014596
  C      -7.444592     -6.273249      4.675334
  C      -8.752534     -5.807263      4.618083
  C      -9.047667     -4.637375      3.911488
  C      -7.983210     -4.006359      3.267128
  C      -8.172341     -2.785145      2.448232
  O      -9.168216     -2.096490      2.375153
  C      -6.922236     -2.377127      1.630472
  O      -6.094341     -1.571330      1.896058
  Br     -7.031796     -3.277639     -0.161332
  N      -6.716252     -4.443052      3.299769
  C      -2.024996     -5.046714      5.974271
  C      -0.896393     -5.596376      6.658413
  C      -0.857097     -5.629207      8.038575
  C      -1.946510     -5.153142      8.781621
  C      -3.025198     -4.664727      8.059226
  C      -4.270688     -4.288733      8.774763
  O      -4.364238     -3.935385      9.932624
  C      -5.575883     -4.458306      7.963075
  O      -6.233868     -3.623795      7.425132
  Br     -6.140490     -6.351823      8.106331
  N      -3.074378     -4.575206      6.710121
  H      -3.603933     -3.255590     -1.141373
  H      -2.262330     -1.142877     -1.241151
  H      -1.246349     -0.219116      0.847583
  H      -7.211644     -7.166285      5.252548
  H      -9.543023     -6.351375      5.136725
  H     -10.056049     -4.231626      3.839303
  H      -0.058825     -6.008369      6.101314
  H       0.013272     -6.050000      8.543823
  H      -1.983097     -5.189390      9.869069
  N      -4.222784     -3.009265      4.276259
  N      -4.286095     -2.441114      5.553663
  H      -3.852048     -3.199370      6.209232
  H      -5.262314     -2.246279      5.831147
  H      -3.746041     -1.550189      5.582314
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355871848913
  N      -4.019219     -4.555373      1.357395
  C      -4.040993     -5.805352      0.613624
  C      -2.856973     -6.630261      1.116610
  N      -2.909477     -6.678416      2.607554
  C      -3.898625     -7.692931      3.067000
  C      -4.603542     -7.201131      4.327423
  N      -5.077613     -5.854198      4.037500
  Mo     -3.721121     -4.501504      3.402835
  N      -2.128313     -5.005513      4.619424
  C      -1.074457     -5.551624      3.767082
  C      -1.570204     -6.888170      3.225290
  H      -0.111145     -5.661609      4.280019
  H      -0.899131     -4.846122      2.939588
  H      -1.673326     -7.599058      4.056516
  H      -0.870974     -7.321522      2.494078
  H      -5.422613     -7.891082      4.573968
  H      -3.915365     -7.182585      5.187511
  H      -4.652047     -7.823143      2.278848
  H      -3.403204     -8.664912      3.221988
  H      -3.957049     -5.634987     -0.471391
  H      -4.999326     -6.313475      0.791748
  H      -1.923895     -6.121549      0.833828
  H      -2.835372     -7.649261      0.692809
  C      -3.201061     -3.527835      0.977345
  C      -3.085247     -2.871718     -0.263743
  C      -2.362318     -1.685453     -0.298732
  C      -1.789665     -1.163471      0.871431
  C      -1.886740     -1.907178      2.050206
  C      -1.278196     -1.493181      3.331833
  O      -0.905420     -2.249883      4.213431
  C      -1.143247      0.016229      3.564011
  O      -0.416520      0.793408      3.043581
  Br     -2.387581      0.560353      5.057827
  N      -2.526928     -3.097136      2.073485
  C      -6.423114     -5.545907      4.012099
  C      -7.443560     -6.272228      4.676145
  C      -8.751711     -5.805833      4.626244
  C      -9.050225     -4.634771      3.923207
  C      -7.987910     -4.002346      3.276767
  C      -8.176671     -2.778882      2.461366
  O      -9.174410     -2.093280      2.384988
  C      -6.923783     -2.366869      1.649353
  O      -6.103092     -1.554683      1.918043
  Br     -7.021280     -3.262506     -0.145413
  N      -6.721148     -4.439002      3.303126
  C      -2.022756     -5.043580      5.975004
  C      -0.890864     -5.580443      6.664223
  C      -0.854245     -5.607940      8.044437
  C      -1.949037     -5.137302      8.783040
  C      -3.028356     -4.657236      8.056174
  C      -4.277140     -4.283774      8.767391
  O      -4.375383     -3.920756      9.921862
  C      -5.579190     -4.462901      7.952760
  O      -6.237078     -3.634841      7.404907
  Br     -6.137428     -6.357623      8.107988
  N      -3.075347     -4.571512      6.706565
  H      -3.611101     -3.247596     -1.140410
  H      -2.272964     -1.132600     -1.234536
  H      -1.248927     -0.218784      0.854427
  H      -7.208970     -7.166509      5.250666
  H      -9.539744     -6.351402      5.147098
  H     -10.058924     -4.229108      3.855502
  H      -0.048321     -5.987188      6.110822
  H       0.018428     -6.019644      8.553220
  H      -1.988607     -5.170446      9.870459
  N      -4.216112     -3.016031      4.269089
  N      -4.292553     -2.445530      5.544746
  H      -3.852597     -3.198115      6.202827
  H      -5.272370     -2.259937      5.815820
  H      -3.761330     -1.549372      5.573754
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355898385746
  N      -4.012630     -4.560685      1.353057
  C      -4.035182     -5.810110      0.608034
  C      -2.852793     -6.637319      1.111693
  N      -2.907751     -6.686746      2.602515
  C      -3.900884     -7.698066      3.060141
  C      -4.609293     -7.202667      4.317084
  N      -5.079739     -5.854666      4.024266
  Mo     -3.713850     -4.506780      3.397650
  N      -2.126177     -5.017826      4.618083
  C      -1.071202     -5.566581      3.768679
  C      -1.570363     -6.900372      3.222770
  H      -0.110727     -5.684730      4.284885
  H      -0.887995     -4.860083      2.943433
  H      -1.676573     -7.612527      4.052715
  H      -0.870188     -7.334055      2.492452
  H      -5.431092     -7.890561      4.559974
  H      -3.924409     -7.185533      5.179766
  H      -4.651695     -7.828385      2.269531
  H      -3.408834     -8.671079      3.218881
  H      -3.949928     -5.638493     -0.476616
  H      -4.994246     -6.317105      0.785363
  H      -1.918610     -6.129197      0.831012
  H      -2.831780     -7.655795      0.686481
  C      -3.193156     -3.533780      0.973993
  C      -3.082502     -2.871479     -0.264171
  C      -2.362728     -1.683077     -0.294921
  C      -1.788874     -1.165364      0.876451
  C      -1.879935     -1.914621      2.052093
  C      -1.275014     -1.501624      3.335021
  O      -0.903754     -2.257569      4.218232
  C      -1.142447      0.007807      3.570294
  O      -0.407693      0.784359      3.059889
  Br     -2.405646      0.548922      5.048158
  N      -2.516057     -3.107531      2.069889
  C      -6.424515     -5.543582      4.007838
  C      -7.442548     -6.270126      4.675253
  C      -8.750319     -5.801934      4.633549
  C      -9.051369     -4.628588      3.935715
  C      -7.990981     -3.994890      3.287008
  C      -8.179492     -2.767180      2.478369
  O      -9.179471     -2.084782      2.400394
  C      -6.925113     -2.348006      1.671985
  O      -6.110048     -1.532040      1.947648
  Br     -7.006375     -3.237045     -0.126197
  N      -6.725259     -4.433993      3.305387
  C      -2.018878     -5.039381      5.974206
  C      -0.881009     -5.558330      6.667841
  C      -0.846581     -5.579938      8.048160
  C      -1.948224     -5.119124      8.782414
  C      -3.030082     -4.651169      8.051512
  C      -4.281718     -4.282632      8.759555
  O      -4.383733     -3.909230      9.910458
  C      -5.581550     -4.480332      7.946681
  O      -6.241494     -3.665625      7.381595
  Br     -6.127987     -6.376394      8.128665
  N      -3.075464     -4.569202      6.701219
  H      -3.610573     -3.243745     -1.140888
  H      -2.277800     -1.125249     -1.228067
  H      -1.251152     -0.218827      0.862127
  H      -7.206677     -7.166246      5.246161
  H      -9.536148     -6.348349      5.156829
  H     -10.059963     -4.221757      3.874277
  H      -0.032051     -5.956025      6.117790
  H       0.030340     -5.978330      8.560254
  H      -1.990257     -5.149271      9.869773
  N      -4.210314     -3.018699      4.257543
  N      -4.309377     -2.448213      5.532314
  H      -3.885371     -3.201827      6.197999
  H      -5.294036     -2.258549      5.782745
  H      -3.775392     -1.554195      5.570788
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355922546752
  N      -4.008218     -4.563612      1.351750
  C      -4.034053     -5.812278      0.605675
  C      -2.852901     -6.642134      1.108533
  N      -2.907541     -6.692535      2.599190
  C      -3.902425     -7.701666      3.057015
  C      -4.610733     -7.204430      4.313244
  N      -5.080270     -5.856216      4.019848
  Mo     -3.712749     -4.508030      3.396512
  N      -2.127300     -5.022758      4.616756
  C      -1.071691     -5.572642      3.768618
  C      -1.571300     -6.906026      3.221427
  H      -0.112315     -5.693387      4.286172
  H      -0.885754     -4.866358      2.943836
  H      -1.678676     -7.618385      4.050960
  H      -0.869782     -7.339400      2.492201
  H      -5.433322     -7.891485      4.555930
  H      -3.925832     -7.187725      5.175900
  H      -4.653070     -7.831308      2.266131
  H      -3.412358     -8.675469      3.217031
  H      -3.949219     -5.639828     -0.478864
  H      -4.993970     -6.317347      0.783739
  H      -1.917901     -6.135284      0.828365
  H      -2.833399     -7.660334      0.682643
  C      -3.188735     -3.536285      0.973443
  C      -3.078185     -2.872141     -0.263911
  C      -2.360743     -1.682317     -0.292148
  C      -1.788705     -1.165233      0.880347
  C      -1.878621     -1.916448      2.055053
  C      -1.274917     -1.503751      3.337922
  O      -0.905930     -2.259736      4.222345
  C      -1.137939      0.005571      3.573514
  O      -0.399318      0.779016      3.063913
  Br     -2.400717      0.550177      5.049650
  N      -2.512487     -3.110736      2.069947
  C      -6.424706     -5.544402      4.007089
  C      -7.441468     -6.270771      4.676683
  C      -8.748992     -5.801561      4.639050
  C      -9.051405     -4.627424      3.943274
  C      -7.992291     -3.993581      3.292692
  C      -8.180763     -2.763942      2.487141
  O      -9.181446     -2.082361      2.409603
  C      -6.927580     -2.342590      1.681265
  O      -6.113927     -1.525436      1.957483
  Br     -7.008142     -3.225925     -0.119845
  N      -6.726681     -4.433602      3.306882
  C      -2.018927     -5.036565      5.973035
  C      -0.877659     -5.544698      6.668594
  C      -0.844046     -5.563125      8.048933
  C      -1.949972     -5.109312      8.781208
  C      -3.033698     -4.648909      8.048205
  C      -4.288801     -4.286697      8.754043
  O      -4.395450     -3.914570      9.904942
  C      -5.585632     -4.485605      7.936336
  O      -6.245973     -3.670462      7.372387
  Br     -6.128372     -6.383286      8.112784
  N      -3.078734     -4.569088      6.697867
  H      -3.604493     -3.244270     -1.141779
  H      -2.276389     -1.122606     -1.224274
  H      -1.252940     -0.217602      0.867334
  H      -7.205368     -7.167704      5.246236
  H      -9.533552     -6.347958      5.164284
  H     -10.059890     -4.219864      3.885270
  H      -0.025044     -5.936575      6.119985
  H       0.035509     -5.953403      8.562752
  H      -1.993374     -5.138155      9.868572
  N      -4.210096     -3.019192      4.254274
  N      -4.309304     -2.449219      5.529601
  H      -3.873570     -3.196400      6.192820
  H      -5.294844     -2.269611      5.783701
  H      -3.785631     -1.549134      5.564566
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355941120459
  N      -4.006885     -4.565833      1.347650
  C      -4.031278     -5.814715      0.601996
  C      -2.850482     -6.643608      1.106812
  N      -2.907500     -6.693237      2.597543
  C      -3.903124     -7.702648      3.053362
  C      -4.611768     -7.206182      4.309428
  N      -5.080896     -5.857675      4.016281
  Mo     -3.711176     -4.511216      3.393161
  N      -2.128035     -5.025289      4.615650
  C      -1.071549     -5.575678      3.768857
  C      -1.572126     -6.908485      3.221246
  H      -0.113122     -5.697961      4.287589
  H      -0.883597     -4.869775      2.944284
  H      -1.681744     -7.620331      4.050845
  H      -0.870600     -7.343114      2.492859
  H      -5.434601     -7.893214      4.551381
  H      -3.927177     -7.189746      5.172390
  H      -4.653218     -7.831054      2.261773
  H      -3.413181     -8.676646      3.212575
  H      -3.945231     -5.642728     -0.482544
  H      -4.991337     -6.319899      0.779087
  H      -1.915356     -6.136220      0.827986
  H      -2.829342     -7.662145      0.681858
  C      -3.186267     -3.538260      0.970809
  C      -3.075778     -2.872501     -0.265755
  C      -2.359604     -1.681787     -0.291623
  C      -1.788317     -1.166052      0.881902
  C      -1.876975     -1.919546      2.055342
  C      -1.271918     -1.509856      3.338041
  O      -0.898751     -2.267954      4.219012
  C      -1.134903     -0.001179      3.578632
  O      -0.396971      0.773351      3.069710
  Br     -2.391769      0.538575      5.061449
  N      -2.509835     -3.114538      2.067771
  C      -6.425122     -5.544633      4.006656
  C      -7.440637     -6.270576      4.678818
  C      -8.747818     -5.800057      4.645074
  C      -9.051408     -4.625333      3.950946
  C      -7.993798     -3.992140      3.297254
  C      -8.183198     -2.761886      2.493307
  O      -9.182600     -2.077798      2.419754
  C      -6.930210     -2.338094      1.689191
  O      -6.115720     -1.522740      1.968368
  Br     -7.012629     -3.213339     -0.116052
  N      -6.728322     -4.433084      3.307480
  C      -2.019450     -5.033844      5.971980
  C      -0.875516     -5.532908      6.669402
  C      -0.842713     -5.547667      8.049846
  C      -1.951925     -5.098784      8.780237
  C      -3.037148     -4.644926      8.045321
  C      -4.294191     -4.285661      8.749253
  O      -4.403600     -3.919769      9.901917
  C      -5.589380     -4.489272      7.930223
  O      -6.251532     -3.675914      7.365792
  Br     -6.127746     -6.387985      8.108021
  N      -3.082013     -4.568766      6.694886
  H      -3.601289     -3.243898     -1.144447
  H      -2.275706     -1.119989     -1.222560
  H      -1.254167     -0.217485      0.870298
  H      -7.204035     -7.167969      5.247436
  H      -9.531202     -6.345986      5.172583
  H     -10.059794     -4.216979      3.896497
  H      -0.020069     -5.920650      6.122358
  H       0.038916     -5.931065      8.565263
  H      -1.996135     -5.125240      9.867650
  N      -4.210204     -3.022065      4.249882
  N      -4.312434     -2.453868      5.525765
  H      -3.877773     -3.200342      6.189007
  H      -5.298791     -2.275780      5.778199
  H      -3.790959     -1.552486      5.562712
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355971688563
  N      -4.003100     -4.568978      1.340482
  C      -4.026322     -5.818498      0.596061
  C      -2.847404     -6.647508      1.104226
  N      -2.908401     -6.695921      2.594936
  C      -3.906112     -7.704356      3.048630
  C      -4.615337     -7.207685      4.304025
  N      -5.083529     -5.858793      4.010613
  Mo     -3.710875     -4.514549      3.387828
  N      -2.131208     -5.028337      4.612915
  C      -1.073257     -5.580026      3.768565
  C      -1.574854     -6.912730      3.221695
  H      -0.116507     -5.704318      4.289541
  H      -0.882062     -4.875544      2.943655
  H      -1.688035     -7.622848      4.052200
  H      -0.872753     -7.349885      2.495464
  H      -5.438770     -7.894100      4.545609
  H      -3.931100     -7.191251      5.167320
  H      -4.655281     -7.830991      2.255928
  H      -3.417192     -8.678917      3.207652
  H      -3.938176     -5.647654     -0.488531
  H      -4.987208     -6.322651      0.771620
  H      -1.911353     -6.140744      0.827411
  H      -2.825155     -7.666633      0.680790
  C      -3.180457     -3.541802      0.966579
  C      -3.067412     -2.874221     -0.268845
  C      -2.351965     -1.682918     -0.290532
  C      -1.783489     -1.169072      0.885232
  C      -1.873570     -1.925007      2.057050
  C      -1.267697     -1.519893      3.340034
  O      -0.897586     -2.281202      4.219834
  C      -1.125461     -0.012371      3.586461
  O      -0.385551      0.760071      3.077232
  Br     -2.372401      0.528794      5.076862
  N      -2.505585     -3.120794      2.064983
  C      -6.427168     -5.543658      4.005786
  C      -7.440668     -6.268654      4.682307
  C      -8.747015     -5.795369      4.655649
  C      -9.051887     -4.619453      3.964404
  C      -7.996693     -3.988182      3.305009
  C      -8.187867     -2.756988      2.503448
  O      -9.186593     -2.071231      2.433826
  C      -6.935761     -2.329488      1.701225
  O      -6.120803     -1.515829      1.984097
  Br     -7.019787     -3.194866     -0.108828
  N      -6.731733     -4.431434      3.307671
  C      -2.020425     -5.027293      5.969342
  C      -0.868716     -5.505598      6.667998
  C      -0.835150     -5.514775      8.048500
  C      -1.950942     -5.080579      8.777541
  C      -3.042278     -4.643818      8.041221
  C      -4.303627     -4.298565      8.744676
  O      -4.416981     -3.935882      9.898042
  C      -5.596368     -4.511504      7.924252
  O      -6.261862     -3.702309      7.357651
  Br     -6.125887     -6.412005      8.106319
  N      -3.088781     -4.572582      6.690549
  H      -3.590231     -3.244639     -1.149586
  H      -2.266265     -1.118621     -1.219829
  H      -1.251087     -0.219490      0.876183
  H      -7.203414     -7.167121      5.248877
  H      -9.528599     -6.340099      5.187108
  H     -10.059782     -4.209029      3.916383
  H      -0.006898     -5.880548      6.122140
  H       0.052709     -5.881908      8.565037
  H      -1.995032     -5.104346      9.865037
  N      -4.213552     -3.023099      4.240088
  N      -4.322996     -2.457547      5.516632
  H      -3.893858     -3.203374      6.181912
  H      -5.310842     -2.279369      5.763605
  H      -3.802724     -1.555538      5.557878
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356011506412
  N      -3.996025     -4.574964      1.329529
  C      -4.017763     -5.825111      0.586236
  C      -2.842553     -6.655981      1.099236
  N      -2.909864     -6.703624      2.589761
  C      -3.912164     -7.709008      3.039843
  C      -4.622411     -7.210740      4.293696
  N      -5.086708     -5.860399      3.999644
  Mo     -3.707315     -4.521622      3.378549
  N      -2.133288     -5.036754      4.607823
  C      -1.073907     -5.593360      3.767962
  C      -1.579796     -6.924608      3.221797
  H      -0.120634     -5.724273      4.293103
  H      -0.874597     -4.890958      2.943236
  H      -1.699787     -7.631730      4.053845
  H      -0.877080     -7.366940      2.499323
  H      -5.448012     -7.894979      4.533704
  H      -3.939583     -7.195744      5.158193
  H      -4.659535     -7.832498      2.245004
  H      -3.426562     -8.685132      3.199475
  H      -3.925524     -5.655213     -0.498211
  H      -4.980226     -6.327451      0.758415
  H      -1.904340     -6.151339      0.825869
  H      -2.820284     -7.675575      0.676902
  C      -3.170014     -3.548465      0.959964
  C      -3.054925     -2.875894     -0.272470
  C      -2.340542     -1.683709     -0.287289
  C      -1.775577     -1.174151      0.891968
  C      -1.866371     -1.935452      2.060185
  C      -1.262958     -1.536544      3.345544
  O      -0.890179     -2.302406      4.220675
  C      -1.123235     -0.030578      3.602726
  O      -0.386958      0.746026      3.094468
  Br     -2.358882      0.500223      5.106523
  N      -2.496100     -3.132843      2.060547
  C      -6.429289     -5.540316      4.004005
  C      -7.439706     -6.263801      4.686946
  C      -8.744462     -5.785701      4.672835
  C      -9.050764     -4.607000      3.987301
  C      -7.999166     -3.978584      3.319620
  C      -8.193161     -2.744439      2.523443
  O      -9.192675     -2.059158      2.458238
  C      -6.942718     -2.310648      1.722791
  O      -6.127797     -1.498780      2.011348
  Br     -7.024474     -3.165799     -0.091960
  N      -6.735578     -4.426270      3.309360
  C      -2.019468     -5.016617      5.964425
  C      -0.856067     -5.459577      6.666716
  C      -0.823091     -5.458588      8.047268
  C      -1.949857     -5.047922      8.772591
  C      -3.049647     -4.639258      8.032618
  C      -4.317487     -4.313682      8.733433
  O      -4.438331     -3.952792      9.886717
  C      -5.605045     -4.546188      7.910671
  O      -6.276348     -3.748029      7.335302
  Br     -6.116409     -6.450263      8.106325
  N      -3.097322     -4.577288      6.681403
  H      -3.575786     -3.242943     -1.155786
  H      -2.253443     -1.114672     -1.213547
  H      -1.246217     -0.222816      0.888019
  H      -7.201189     -7.164330      5.249508
  H      -9.523269     -6.328591      5.210205
  H     -10.057449     -4.192505      3.950102
  H       0.016734     -5.813211      6.124229
  H       0.073893     -5.798384      8.566718
  H      -1.994655     -5.066220      9.860161
  N      -4.214987     -3.026135      4.223085
  N      -4.340876     -2.464827      5.500333
  H      -3.920931     -3.209253      6.170225
  H      -5.331860     -2.287426      5.735349
  H      -3.822136     -1.562315      5.549912
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356064625337
  N      -3.989949     -4.580238      1.319233
  C      -4.009713     -5.830778      0.576543
  C      -2.838399     -6.663869      1.094321
  N      -2.912374     -6.711393      2.584527
  C      -3.919581     -7.713456      3.030453
  C      -4.630448     -7.213945      4.283235
  N      -5.089633     -5.861568      3.989524
  Mo     -3.703838     -4.529092      3.369062
  N      -2.134562     -5.044445      4.602254
  C      -1.074249     -5.608191      3.767715
  C      -1.586195     -6.937293      3.222465
  H      -0.125290     -5.747586      4.298103
  H      -0.864658     -4.908046      2.943554
  H      -1.714068     -7.640770      4.056410
  H      -0.882970     -7.386097      2.504404
  H      -5.458656     -7.895613      4.521087
  H      -3.949199     -7.201725      5.149082
  H      -4.665338     -7.833038      2.233541
  H      -3.438019     -8.691566      3.190234
  H      -3.912450     -5.661226     -0.507563
  H      -4.973724     -6.331679      0.744243
  H      -1.897723     -6.161755      0.824755
  H      -2.816799     -7.683639      0.672276
  C      -3.160590     -3.554399      0.953811
  C      -3.043509     -2.876298     -0.275017
  C      -2.328132     -1.684459     -0.283547
  C      -1.764689     -1.180435      0.898706
  C      -1.857328     -1.946985      2.063287
  C      -1.255614     -1.554957      3.351629
  O      -0.880832     -2.326111      4.221536
  C      -1.120299     -0.050723      3.618810
  O      -0.393877      0.733258      3.107590
  Br     -2.338678      0.467250      5.142366
  N      -2.486924     -3.144677      2.056724
  C      -6.431219     -5.535919      4.002751
  C      -7.438676     -6.258016      4.691537
  C      -8.741815     -5.775479      4.690162
  C      -9.049076     -4.593773      4.010372
  C      -8.000894     -3.968232      3.335011
  C      -8.198178     -2.731384      2.543425
  O      -9.199470     -2.048391      2.481590
  C      -6.948564     -2.291232      1.744679
  O      -6.135374     -1.479565      2.038991
  Br     -7.026444     -3.136562     -0.074223
  N      -6.738783     -4.419993      3.311942
  C      -2.018079     -5.004146      5.958740
  C      -0.842939     -5.408528      6.664499
  C      -0.810747     -5.396959      8.045042
  C      -1.948514     -5.011950      8.766860
  C      -3.057070     -4.634288      8.023398
  C      -4.331549     -4.329904      8.721211
  O      -4.460773     -3.966382      9.872824
  C      -5.612853     -4.586259      7.896169
  O      -6.290778     -3.802663      7.308758
  Br     -6.101584     -6.494589      8.110081
  N      -3.105804     -4.582563      6.671634
  H      -3.563868     -3.238842     -1.160501
  H      -2.238896     -1.111371     -1.207068
  H      -1.235627     -0.228946      0.899914
  H      -7.198592     -7.160674      5.249788
  H      -9.518008     -6.316822      5.232787
  H     -10.054330     -4.175052      3.983300
  H       0.041626     -5.737147      6.125328
  H       0.095509     -5.706788      8.567128
  H      -1.993701     -5.024225      9.854485
  N      -4.216937     -3.030101      4.206333
  N      -4.362305     -2.474517      5.484296
  H      -3.950814     -3.218050      6.158432
  H      -5.356717     -2.299274      5.706294
  H      -3.844579     -1.571995      5.544356
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356137218321
  N      -3.985648     -4.583568      1.312144
  C      -4.003763     -5.834347      0.569511
  C      -2.836377     -6.670634      1.090941
  N      -2.916012     -6.718874      2.580669
  C      -3.928164     -7.717089      3.023078
  C      -4.638240     -7.216575      4.275975
  N      -5.091069     -5.861456      3.984347
  Mo     -3.700975     -4.535549      3.361447
  N      -2.133401     -5.049768      4.596019
  C      -1.073481     -5.623341      3.767109
  C      -1.593532     -6.949922      3.224022
  H      -0.129349     -5.772385      4.303516
  H      -0.852195     -4.926071      2.943399
  H      -1.729335     -7.648728      4.060675
  H      -0.890457     -7.406754      2.510705
  H      -5.469443     -7.895114      4.511773
  H      -3.958084     -7.208948      5.142781
  H      -4.673291     -7.831974      2.224915
  H      -3.451531     -8.697747      3.182149
  H      -3.901181     -5.664407     -0.514078
  H      -4.969257     -6.334028      0.732181
  H      -1.892982     -6.171877      0.824673
  H      -2.817227     -7.690113      0.667899
  C      -3.152940     -3.559021      0.949639
  C      -3.032952     -2.877193     -0.276058
  C      -2.313731     -1.687400     -0.280791
  C      -1.750585     -1.188203      0.903423
  C      -1.847410     -1.957812      2.065671
  C      -1.250793     -1.570060      3.358869
  O      -0.871504     -2.345451      4.223099
  C      -1.128971     -0.066863      3.633215
  O      -0.424799      0.731726      3.113295
  Br     -2.324868      0.429906      5.183657
  N      -2.479644     -3.154030      2.054859
  C      -6.431745     -5.530145      4.003750
  C      -7.437429     -6.250298      4.696839
  C      -8.739043     -5.764094      4.705385
  C      -9.045644     -4.579898      4.029457
  C      -7.999501     -3.957513      3.348503
  C      -8.200162     -2.718518      2.559893
  O      -9.204487     -2.040198      2.499738
  C      -6.950975     -2.272854      1.761907
  O      -6.140493     -1.460246      2.061331
  Br     -7.023381     -3.112137     -0.058819
  N      -6.738941     -4.413131      3.315538
  C      -2.015147     -4.992385      5.952156
  C      -0.829704     -5.360420      6.660302
  C      -0.798654     -5.340227      8.040927
  C      -1.946080     -4.980084      8.760241
  C      -3.062549     -4.631522      8.014207
  C      -4.343040     -4.346755      8.708724
  O      -4.481110     -3.981334      9.858696
  C      -5.617365     -4.622791      7.879370
  O      -6.301979     -3.851763      7.283397
  Br     -6.083232     -6.536431      8.103164
  N      -3.111441     -4.589834      6.662045
  H      -3.554192     -3.235315     -1.162844
  H      -2.221173     -1.112733     -1.202949
  H      -1.218765     -0.238347      0.908894
  H      -7.195836     -7.154197      5.252276
  H      -9.513772     -6.303601      5.251788
  H     -10.049194     -4.156758      4.009449
  H       0.065792     -5.662734      6.123617
  H       0.115729     -5.621826      8.564850
  H      -1.991063     -4.987133      9.847901
  N      -4.218537     -3.033594      4.193001
  N      -4.383607     -2.485718      5.472239
  H      -3.979349     -3.230037      6.149112
  H      -5.380992     -2.312826      5.681917
  H      -3.864480     -1.585056      5.544952
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356206395454
  N      -3.982124     -4.586586      1.306923
  C      -3.999043     -5.836718      0.562592
  C      -2.834597     -6.675668      1.086662
  N      -2.919340     -6.725072      2.575961
  C      -3.935973     -7.720241      3.013930
  C      -4.645821     -7.219967      4.267074
  N      -5.092273     -5.861743      3.978833
  Mo     -3.697242     -4.542772      3.354404
  N      -2.131321     -5.056304      4.590504
  C      -1.071696     -5.639216      3.767258
  C      -1.600288     -6.962239      3.224170
  H      -0.133062     -5.799298      4.310163
  H      -0.837669     -4.944070      2.945108
  H      -1.743519     -7.657695      4.062374
  H      -0.897528     -7.425851      2.514763
  H      -5.480247     -7.895792      4.498908
  H      -3.967430     -7.218417      5.135336
  H      -4.680462     -7.830023      2.214479
  H      -3.464169     -8.703470      3.171523
  H      -3.891412     -5.664869     -0.520194
  H      -4.965693     -6.335591      0.720485
  H      -1.889106     -6.178939      0.824008
  H      -2.817027     -7.694506      0.661905
  C      -3.145931     -3.563108      0.946415
  C      -3.024416     -2.877435     -0.276167
  C      -2.300562     -1.690152     -0.277805
  C      -1.735801     -1.196300      0.907514
  C      -1.835914     -1.968732      2.067918
  C      -1.244019     -1.584967      3.365743
  O      -0.863205     -2.364310      4.225702
  C      -1.136481     -0.082473      3.646041
  O      -0.456851      0.731070      3.116423
  Br     -2.307946      0.391049      5.223916
  N      -2.471767     -3.162928      2.053613
  C      -6.432419     -5.525467      4.003940
  C      -7.436550     -6.244501      4.700227
  C      -8.737108     -5.756005      4.717248
  C      -9.043918     -4.569440      4.045396
  C      -7.999607     -3.948320      3.360777
  C      -8.202402     -2.706653      2.576050
  O      -9.208719     -2.031495      2.518100
  C      -6.952585     -2.256224      1.780280
  O      -6.144322     -1.443984      2.086968
  Br     -7.019831     -3.084010     -0.044660
  N      -6.740188     -4.406501      3.319569
  C      -2.012446     -4.981900      5.946239
  C      -0.818370     -5.315218      6.656763
  C      -0.788434     -5.286171      8.037342
  C      -1.944066     -4.947906      8.754250
  C      -3.067032     -4.625978      8.005843
  C      -4.352138     -4.354996      8.697220
  O      -4.497352     -3.983924      9.844380
  C      -5.620871     -4.651586      7.866254
  O      -6.311347     -3.894197      7.259951
  Br     -6.065865     -6.569055      8.107255
  N      -3.116159     -4.595525      6.653367
  H      -3.547787     -3.230610     -1.163713
  H      -2.206000     -1.113911     -1.198762
  H      -1.199687     -0.249003      0.916474
  H      -7.193517     -7.149486      5.253159
  H      -9.510218     -6.294946      5.266414
  H     -10.046167     -4.142994      4.030879
  H       0.086176     -5.593257      6.122172
  H       0.132751     -5.541280      8.562916
  H      -1.988869     -4.948756      9.841952
  N      -4.218353     -3.039777      4.182575
  N      -4.404895     -2.500745      5.462989
  H      -4.001308     -3.243830      6.140232
  H      -5.405879     -2.336031      5.661063
  H      -3.889311     -1.599105      5.548088
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356281377282
  N      -3.977534     -4.589870      1.304171
  C      -3.994992     -5.839120      0.557416
  C      -2.833592     -6.681638      1.083300
  N      -2.922365     -6.732312      2.572285
  C      -3.944223     -7.723236      3.007170
  C      -4.653967     -7.221751      4.260055
  N      -5.093958     -5.860486      3.974653
  Mo     -3.692852     -4.549171      3.349219
  N      -2.128250     -5.063749      4.585798
  C      -1.069124     -5.656225      3.768714
  C      -1.606487     -6.975510      3.224761
  H      -0.136677     -5.828185      4.318847
  H      -0.821482     -4.963657      2.948270
  H      -1.756365     -7.668328      4.063949
  H      -0.904232     -7.445064      2.518650
  H      -5.492117     -7.894355      4.487713
  H      -3.977484     -7.226437      5.129832
  H      -4.688223     -7.828315      2.206661
  H      -3.477933     -8.709155      3.164272
  H      -3.883130     -5.664780     -0.524490
  H      -4.963012     -6.336340      0.711598
  H      -1.886122     -6.186864      0.824012
  H      -2.817900     -7.699744      0.656698
  C      -3.137785     -3.568362      0.944238
  C      -3.014944     -2.880640     -0.276346
  C      -2.287022     -1.695534     -0.276011
  C      -1.721311     -1.205392      0.909822
  C      -1.823813     -1.979425      2.069421
  C      -1.239509     -1.597196      3.371954
  O      -0.851884     -2.378902      4.226669
  C      -1.152954     -0.094707      3.658622
  O      -0.502066      0.736326      3.119764
  Br     -2.303415      0.348043      5.261643
  N      -2.462773     -3.171940      2.052709
  C      -6.433334     -5.519987      4.005003
  C      -7.436190     -6.237350      4.704672
  C      -8.735940     -5.747269      4.727597
  C      -9.043329     -4.559619      4.058005
  C      -8.000178     -3.939013      3.371090
  C      -8.203513     -2.694975      2.589920
  O      -9.211057     -2.021678      2.533537
  C      -6.951951     -2.239026      1.799668
  O      -6.147429     -1.426452      2.115885
  Br     -7.010527     -3.050559     -0.031451
  N      -6.741687     -4.399268      3.324144
  C      -2.008605     -4.972159      5.940688
  C      -0.806567     -5.271563      6.652369
  C      -0.777240     -5.234650      8.032827
  C      -1.940260     -4.918455      8.748044
  C      -3.069044     -4.621060      7.998001
  C      -4.358998     -4.366433      8.686983
  O      -4.511593     -3.999998      9.834537
  C      -5.622244     -4.675621      7.851709
  O      -6.323319     -3.924500      7.250106
  Br     -6.040807     -6.601140      8.082670
  N      -3.118585     -4.601236      6.645431
  H      -3.540208     -3.229981     -1.164312
  H      -2.191425     -1.118342     -1.196292
  H      -1.181913     -0.260097      0.921244
  H      -7.192229     -7.142594      5.256888
  H      -9.507606     -6.285639      5.279328
  H     -10.044626     -4.130822      4.046882
  H       0.105391     -5.525802      6.118464
  H       0.149989     -5.464398      8.559469
  H      -1.984968     -4.914686      9.835773
  N      -4.215179     -3.044839      4.173871
  N      -4.424535     -2.513421      5.454516
  H      -4.022299     -3.254639      6.132407
  H      -5.429268     -2.356709      5.638613
  H      -3.913959     -1.610119      5.551358
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356367815417
  N      -3.973383     -4.593386      1.301435
  C      -3.990183     -5.841424      0.551536
  C      -2.831143     -6.685929      1.079718
  N      -2.925210     -6.737698      2.568387
  C      -3.952016     -7.725422      2.998411
  C      -4.662598     -7.223842      4.250622
  N      -5.097142     -5.859684      3.968394
  Mo     -3.688335     -4.556070      3.344009
  N      -2.126156     -5.071755      4.582256
  C      -1.066965     -5.673064      3.772156
  C      -1.612697     -6.987999      3.225057
  H      -0.141920     -5.857917      4.330728
  H      -0.804477     -4.983067      2.954157
  H      -1.769477     -7.679631      4.063884
  H      -0.911046     -7.462171      2.521464
  H      -5.504274     -7.893867      4.472887
  H      -3.988664     -7.234610      5.122330
  H      -4.694717     -7.825571      2.196107
  H      -3.490451     -8.713671      3.154550
  H      -3.874247     -5.664107     -0.529357
  H      -4.959228     -6.337627      0.702011
  H      -1.882456     -6.191200      0.824744
  H      -2.814895     -7.703389      0.651730
  C      -3.129916     -3.573489      0.941975
  C      -3.006357     -2.884328     -0.277151
  C      -2.274355     -1.701295     -0.274621
  C      -1.707426     -1.214773      0.911630
  C      -1.811755     -1.989948      2.070765
  C      -1.232578     -1.611243      3.376866
  O      -0.841931     -2.396313      4.227076
  C      -1.161346     -0.108968      3.671245
  O      -0.534334      0.735167      3.124252
  Br     -2.287324      0.306836      5.298864
  N      -2.453689     -3.181006      2.051297
  C      -6.435958     -5.516403      4.003702
  C      -7.437544     -6.234129      4.704935
  C      -8.737100     -5.743855      4.731887
  C      -9.046192     -4.554769      4.066077
  C      -8.004174     -3.931794      3.379104
  C      -8.207217     -2.683628      2.604930
  O      -9.214881     -2.010160      2.551537
  C      -6.954089     -2.220663      1.822001
  O      -6.150703     -1.412034      2.151991
  Br     -7.004652     -3.008620     -0.018225
  N      -6.746083     -4.392905      3.327729
  C      -2.006099     -4.962278      5.936002
  C      -0.796100     -5.227344      6.647285
  C      -0.765706     -5.181633      8.027432
  C      -1.934781     -4.887082      8.741948
  C      -3.069741     -4.614413      7.991553
  C      -4.362442     -4.373731      8.680580
  O      -4.518688     -4.010039      9.828420
  C      -5.623070     -4.695121      7.845731
  O      -6.332449     -3.950401      7.246175
  Br     -6.022742     -6.625401      8.077060
  N      -3.121607     -4.605365      6.639011
  H      -3.533446     -3.229922     -1.165505
  H      -2.178162     -1.122783     -1.194053
  H      -1.165206     -0.271182      0.924896
  H      -7.192908     -7.139892      5.256035
  H      -9.507117     -6.283333      5.284881
  H     -10.047175     -4.125096      4.058058
  H       0.121560     -5.457741      6.112166
  H       0.167563     -5.385314      8.554106
  H      -1.978435     -4.877576      9.829727
  N      -4.211531     -3.051377      4.166231
  N      -4.445010     -2.528404      5.446873
  H      -4.041152     -3.265348      6.125025
  H      -5.453931     -2.383672      5.616576
  H      -3.945072     -1.620253      5.554387
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356462294270
  N      -3.968028     -4.597963      1.299264
  C      -3.984640     -5.844880      0.546347
  C      -2.828532     -6.691481      1.077374
  N      -2.928343     -6.743865      2.565734
  C      -3.960832     -7.727560      2.991028
  C      -4.672059     -7.224760      4.241959
  N      -5.101721     -5.858029      3.961833
  Mo     -3.683500     -4.562387      3.339902
  N      -2.124382     -5.080261      4.579461
  C      -1.065431     -5.690995      3.777039
  C      -1.619417     -7.001635      3.226483
  H      -0.148858     -5.889058      4.345022
  H      -0.787380     -5.004874      2.960981
  H      -1.783219     -7.692576      4.064442
  H      -0.918635     -7.479888      2.524899
  H      -5.517142     -7.891963      4.459769
  H      -4.000391     -7.240281      5.115314
  H      -4.701755     -7.822827      2.186565
  H      -3.504102     -8.718056      3.146936
  H      -3.865101     -5.664909     -0.533590
  H      -4.955033     -6.339363      0.693453
  H      -1.878666     -6.196703      0.826830
  H      -2.811082     -7.708693      0.649023
  C      -3.120588     -3.580121      0.939688
  C      -2.995491     -2.891933     -0.279500
  C      -2.260240     -1.710408     -0.275216
  C      -1.694502     -1.224988      0.911651
  C      -1.800952     -1.999571      2.071214
  C      -1.228680     -1.623157      3.380553
  O      -0.832168     -2.410544      4.225892
  C      -1.177699     -0.121092      3.685295
  O      -0.573253      0.736022      3.133002
  Br     -2.286718      0.265036      5.331366
  N      -2.444033     -3.190330      2.049372
  C      -6.439838     -5.512769      4.001164
  C      -7.441007     -6.231904      4.702038
  C      -8.740694     -5.741836      4.729837
  C      -9.051138     -4.551359      4.068043
  C      -8.009108     -3.924243      3.384081
  C      -8.210262     -2.670880      2.619073
  O      -9.217562     -1.996177      2.567934
  C      -6.954564     -2.197710      1.848630
  O      -6.152757     -1.394847      2.197387
  Br     -6.993926     -2.953305     -0.003798
  N      -6.751138     -4.385700      3.330826
  C      -2.002976     -4.952321      5.931840
  C      -0.784574     -5.183189      6.640183
  C      -0.750997     -5.128409      8.019977
  C      -1.924774     -4.856338      8.735572
  C      -3.066789     -4.608757      7.986781
  C      -4.360885     -4.384975      8.678798
  O      -4.518180     -4.030274      9.829350
  C      -5.621020     -4.712979      7.845864
  O      -6.338779     -3.969863      7.254445
  Br     -6.006015     -6.647729      8.067972
  N      -3.122870     -4.609348      6.634460
  H      -3.523187     -3.235232     -1.168341
  H      -2.162684     -1.131329     -1.194207
  H      -1.152100     -0.281494      0.925960
  H      -7.196996     -7.138364      5.252260
  H      -9.509867     -6.283298      5.282188
  H     -10.052295     -4.121978      4.061592
  H       0.136548     -5.390102      6.101172
  H       0.188389     -5.305766      8.545268
  H      -1.966239     -4.841752      9.823421
  N      -4.205452     -3.056427      4.159261
  N      -4.463687     -2.541622      5.439183
  H      -4.061716     -3.274245      6.118947
  H      -5.476750     -2.407720      5.592211
  H      -3.976267     -1.627792      5.556922
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356562019346
  N      -3.963214     -4.603690      1.294969
  C      -3.977771     -5.850118      0.540407
  C      -2.824743     -6.698016      1.075565
  N      -2.931001     -6.750564      2.563588
  C      -3.968984     -7.730372      2.984332
  C      -4.681038     -7.226039      4.233747
  N      -5.106432     -5.857204      3.954608
  Mo     -3.679464     -4.569037      3.334780
  N      -2.123674     -5.087160      4.576335
  C      -1.064738     -5.707017      3.781380
  C      -1.625850     -7.014293      3.229212
  H      -0.156141     -5.916339      4.357903
  H      -0.772646     -5.025326      2.966507
  H      -1.796851     -7.703300      4.067263
  H      -0.925541     -7.497301      2.530456
  H      -5.528761     -7.890727      4.448711
  H      -4.011235     -7.244480      5.108471
  H      -4.707706     -7.821381      2.177459
  H      -3.516565     -8.722800      3.140529
  H      -3.853998     -5.668648     -0.538737
  H      -4.949295     -6.343651      0.683181
  H      -1.873522     -6.203616      0.829315
  H      -2.805777     -7.715380      0.647689
  C      -3.112846     -3.586872      0.936242
  C      -2.986263     -2.898855     -0.282535
  C      -2.248666     -1.718336     -0.275666
  C      -1.683880     -1.234702      0.912268
  C      -1.791801     -2.010003      2.071183
  C      -1.221197     -1.639156      3.382550
  O      -0.815755     -2.430752      4.219712
  C      -1.184785     -0.138707      3.700046
  O      -0.603488      0.729904      3.140870
  Br     -2.262276      0.221034      5.373076
  N      -2.435942     -3.200408      2.046269
  C      -6.443851     -5.509479      3.998693
  C      -7.444286     -6.230730      4.698867
  C      -8.743997     -5.740604      4.728880
  C      -9.055409     -4.547904      4.072271
  C      -8.013546     -3.916667      3.391396
  C      -8.214152     -2.657371      2.636808
  O      -9.222917     -1.984287      2.586619
  C      -6.955929     -2.170612      1.880881
  O      -6.157457     -1.372741      2.249331
  Br     -6.981471     -2.893421      0.016632
  N      -6.755774     -4.378466      3.334779
  C      -2.000245     -4.939639      5.927257
  C      -0.774113     -5.133725      6.633078
  C      -0.738450     -5.069377      8.012518
  C      -1.917194     -4.822665      8.728883
  C      -3.065946     -4.603214      7.981291
  C      -4.362084     -4.400164      8.675311
  O      -4.522289     -4.055604      9.828685
  C      -5.619706     -4.736619      7.842366
  O      -6.344197     -3.996574      7.255275
  Br     -5.990442     -6.675030      8.057365
  N      -3.125131     -4.612885      6.629171
  H      -3.514283     -3.239732     -1.172065
  H      -2.149109     -1.138127     -1.193753
  H      -1.141493     -0.291192      0.928116
  H      -7.200640     -7.138586      5.246855
  H      -9.512392     -6.284252      5.280240
  H     -10.056661     -4.118672      4.068762
  H       0.150420     -5.316274      6.091050
  H       0.206436     -5.218278      8.536764
  H      -1.957073     -4.803276      9.816732
  N      -4.202108     -3.060648      4.149382
  N      -4.485703     -2.552715      5.427110
  H      -4.088769     -3.281034      6.111252
  H      -5.502560     -2.428501      5.562777
  H      -4.010363     -1.633744      5.554413
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356673061280
  N      -3.958517     -4.615794      1.288607
  C      -3.966086     -5.862781      0.534564
  C      -2.816133     -6.708159      1.077859
  N      -2.932048     -6.758672      2.565356
  C      -3.975896     -7.734916      2.980215
  C      -4.689734     -7.227995      4.226398
  N      -5.114206     -5.858406      3.945046
  Mo     -3.676197     -4.576664      3.330277
  N      -2.124961     -5.091048      4.573838
  C      -1.065396     -5.721289      3.789061
  C      -1.631153     -7.026903      3.236909
  H      -0.166443     -5.939147      4.377417
  H      -0.758825     -5.047435      2.973009
  H      -1.809691     -7.714116      4.074812
  H      -0.930888     -7.513585      2.540812
  H      -5.537816     -7.891485      4.442755
  H      -4.020788     -7.243189      5.101751
  H      -4.710007     -7.822616      2.169023
  H      -3.526126     -8.728297      3.138405
  H      -3.837300     -5.681906     -0.544043
  H      -4.938227     -6.357240      0.670832
  H      -1.864248     -6.212693      0.836337
  H      -2.791470     -7.727257      0.654409
  C      -3.107460     -3.598238      0.930052
  C      -2.978352     -2.915999     -0.291721
  C      -2.241130     -1.734630     -0.283591
  C      -1.681401     -1.246810      0.905837
  C      -1.790740     -2.019624      2.065202
  C      -1.218100     -1.656350      3.377024
  O      -0.794359     -2.453225      4.200069
  C      -1.202916     -0.159902      3.717586
  O      -0.647992      0.721395      3.151640
  Br     -2.238458      0.166938      5.423322
  N      -2.431885     -3.211760      2.038954
  C      -6.451548     -5.510737      3.989555
  C      -7.454113     -6.241886      4.677511
  C      -8.755917     -5.755865      4.699723
  C      -9.066596     -4.557785      4.053910
  C      -8.020720     -3.912777      3.391814
  C      -8.218297     -2.637770      2.664692
  O      -9.231776     -1.970936      2.611215
  C      -6.952234     -2.115042      1.950722
  O      -6.160772     -1.333712      2.367840
  Br     -6.943197     -2.761280      0.060274
  N      -6.761535     -4.371252      3.338384
  C      -1.998209     -4.925108      5.923543
  C      -0.762744     -5.088197      6.620519
  C      -0.720288     -5.012399      7.999825
  C      -1.900331     -4.786524      8.721112
  C      -3.058584     -4.595012      7.979492
  C      -4.352050     -4.411540      8.681721
  O      -4.507290     -4.082908      9.840998
  C      -5.613869     -4.739680      7.853755
  O      -6.333583     -3.990025      7.272102
  Br     -6.003884     -6.673627      8.058969
  N      -3.124256     -4.613490      6.628009
  H      -3.504614     -3.257939     -1.181706
  H      -2.136781     -1.155281     -1.201696
  H      -1.144435     -0.300011      0.920965
  H      -7.213472     -7.153118      5.220816
  H      -9.526599     -6.307669      5.239809
  H     -10.069714     -4.132963      4.049620
  H       0.160202     -5.252840      6.069764
  H       0.230418     -5.135309      8.520241
  H      -1.934933     -4.760898      9.808996
  N      -4.196489     -3.063248      4.138857
  N      -4.505691     -2.561521      5.412808
  H      -4.121183     -3.285470      6.105809
  H      -5.526623     -2.447708      5.529335
  H      -4.048075     -1.634794      5.548355
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356793162649
  N      -3.951974     -4.623417      1.282884
  C      -3.958810     -5.870134      0.528012
  C      -2.812799     -6.717832      1.075991
  N      -2.934821     -6.767284      2.563127
  C      -3.984117     -7.738986      2.974357
  C      -4.698832     -7.229169      4.218504
  N      -5.118051     -5.857651      3.936691
  Mo     -3.671335     -4.584008      3.324119
  N      -2.124419     -5.098536      4.570886
  C      -1.065231     -5.738526      3.792968
  C      -1.638269     -7.040891      3.240571
  H      -0.173752     -5.966929      4.388030
  H      -0.745673     -5.069147      2.978167
  H      -1.824382     -7.725026      4.079286
  H      -0.937981     -7.533206      2.548393
  H      -5.549661     -7.889727      4.432559
  H      -4.031806     -7.246825      5.095323
  H      -4.716105     -7.823137      2.160943
  H      -3.539292     -8.734355      3.133972
  H      -3.825009     -5.688525     -0.549842
  H      -4.932438     -6.362809      0.659858
  H      -1.858816     -6.224482      0.838358
  H      -2.788298     -7.737325      0.653451
  C      -3.098193     -3.606776      0.925522
  C      -2.968301     -2.922616     -0.294736
  C      -2.230025     -1.741704     -0.283298
  C      -1.671034     -1.256510      0.907412
  C      -1.781033     -2.031606      2.065325
  C      -1.210217     -1.672554      3.379126
  O      -0.779442     -2.472542      4.195678
  C      -1.204686     -0.177942      3.728226
  O      -0.670077      0.711716      3.155568
  Br     -2.209730      0.131878      5.455413
  N      -2.422176     -3.223879      2.035192
  C      -6.454703     -5.505851      3.987667
  C      -7.456098     -6.238651      4.675733
  C      -8.757614     -5.752083      4.703266
  C      -9.069280     -4.551208      4.063513
  C      -8.024165     -3.902992      3.403439
  C      -8.222056     -2.621913      2.687138
  O      -9.238549     -1.959531      2.632773
  C      -6.952854     -2.083165      1.992045
  O      -6.169893     -1.304074      2.429420
  Br     -6.924066     -2.694304      0.091186
  N      -6.765215     -4.361855      3.344257
  C      -1.995237     -4.910261      5.918635
  C      -0.754658     -5.032481      6.615039
  C      -0.712523     -4.946227      7.993648
  C      -1.897636     -4.749398      8.714527
  C      -3.060439     -4.589033      7.972657
  C      -4.357847     -4.433166      8.674134
  O      -4.520760     -4.113575      9.834955
  C      -5.612411     -4.780407      7.842814
  O      -6.342857     -4.040237      7.262295
  Br     -5.972062     -6.720791      8.041269
  N      -3.127273     -4.615764      6.621344
  H      -3.494625     -3.261893     -1.185684
  H      -2.124422     -1.160262     -1.199967
  H      -1.134302     -0.309672      0.924823
  H      -7.215495     -7.151867      5.215637
  H      -9.527079     -6.306007      5.242939
  H     -10.072214     -4.125944      4.063501
  H       0.172038     -5.170198      6.063537
  H       0.241818     -5.037953      8.513839
  H      -1.932550     -4.719900      9.802324
  N      -4.192919     -3.067387      4.126153
  N      -4.528008     -2.568732      5.395003
  H      -4.152247     -3.288699      6.094210
  H      -5.551567     -2.460558      5.492577
  H      -4.078175     -1.639622      5.538995
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356909410026
  N      -3.946798     -4.631128      1.277705
  C      -3.950470     -5.878343      0.523251
  C      -2.807614     -6.726865      1.076592
  N      -2.936042     -6.774904      2.563232
  C      -3.990388     -7.742651      2.970980
  C      -4.707135     -7.230298      4.212899
  N      -5.122326     -5.857162      3.930868
  Mo     -3.668977     -4.590539      3.319151
  N      -2.124979     -5.103207      4.567125
  C      -1.064795     -5.751554      3.797515
  C      -1.643233     -7.052023      3.246465
  H      -0.180747     -5.986735      4.401293
  H      -0.733336     -5.086813      2.983600
  H      -1.835619     -7.732487      4.086738
  H      -0.942411     -7.549843      2.558651
  H      -5.559795     -7.888858      4.425117
  H      -4.042143     -7.249685      5.091264
  H      -4.720017     -7.823797      2.155186
  H      -3.550191     -8.739827      3.132101
  H      -3.810871     -5.696523     -0.553831
  H      -4.924924     -6.370686      0.649885
  H      -1.851936     -6.234968      0.842673
  H      -2.782566     -7.746752      0.654983
  C      -3.090529     -3.616089      0.921139
  C      -2.957727     -2.932846     -0.298770
  C      -2.216816     -1.753445     -0.286114
  C      -1.658892     -1.269032      0.905318
  C      -1.772593     -2.043345      2.063604
  C      -1.205000     -1.685842      3.379968
  O      -0.772209     -2.488157      4.193287
  C      -1.205097     -0.192081      3.730869
  O      -0.695010      0.703389      3.144238
  Br     -2.167757      0.109458      5.482515
  N      -2.415731     -3.234729      2.031754
  C      -6.458684     -5.502498      3.985552
  C      -7.459694     -6.239823      4.669240
  C      -8.761934     -5.755790      4.698944
  C      -9.074335     -4.551294      4.066699
  C      -8.028819     -3.896032      3.414454
  C      -8.229867     -2.606851      2.713106
  O      -9.253634     -1.956229      2.653217
  C      -6.956969     -2.040925      2.047362
  O      -6.189935     -1.263089      2.514856
  Br     -6.893932     -2.605009      0.134455
  N      -6.768956     -4.352888      3.352109
  C      -1.993972     -4.897363      5.912730
  C      -0.749043     -4.982966      6.606417
  C      -0.705995     -4.888500      7.984375
  C      -1.894052     -4.718366      8.706441
  C      -3.061420     -4.586069      7.965926
  C      -4.361170     -4.453676      8.667569
  O      -4.529657     -4.146780      9.830994
  C      -5.609814     -4.810702      7.831340
  O      -6.345086     -4.073949      7.252382
  Br     -5.953640     -6.754460      8.020072
  N      -3.130210     -4.620966      6.614919
  H      -3.483157     -3.271183     -1.190596
  H      -2.107751     -1.172545     -1.202737
  H      -1.120026     -0.323553      0.923448
  H      -7.218636     -7.155395      5.204905
  H      -9.531054     -6.314453      5.234169
  H     -10.077848     -4.127430      4.068002
  H       0.179452     -5.096579      6.052382
  H       0.251450     -4.952516      8.503018
  H      -1.927770     -4.685246      9.794199
  N      -4.190613     -3.070292      4.115603
  N      -4.549819     -2.575484      5.379969
  H      -4.183594     -3.291873      6.084784
  H      -5.575192     -2.470580      5.460068
  H      -4.104681     -1.646400      5.534057
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.357088412364
  N      -3.938208     -4.647654      1.269150
  C      -3.937862     -5.896616      0.517857
  C      -2.798387     -6.744620      1.079461
  N      -2.933770     -6.787335      2.565480
  C      -3.992738     -7.750751      2.970789
  C      -4.715321     -7.232710      4.206943
  N      -5.127161     -5.859166      3.920330
  Mo     -3.666085     -4.599847      3.312946
  N      -2.128133     -5.108349      4.564166
  C      -1.064823     -5.764446      3.803955
  C      -1.645388     -7.064996      3.256798
  H      -0.186733     -6.000633      4.416096
  H      -0.724188     -5.103866      2.990347
  H      -1.843335     -7.740737      4.099564
  H      -0.941855     -7.567999      2.575262
  H      -5.568522     -7.890520      4.417826
  H      -4.054139     -7.250214      5.088307
  H      -4.718182     -7.832293      2.151302
  H      -3.557473     -8.749067      3.137915
  H      -3.789925     -5.716747     -0.558533
  H      -4.912811     -6.389410      0.638198
  H      -1.840521     -6.255548      0.848573
  H      -2.773230     -7.765844      0.660955
  C      -3.080371     -3.634093      0.912647
  C      -2.944697     -2.951931     -0.307217
  C      -2.203717     -1.773010     -0.295150
  C      -1.648296     -1.286642      0.896601
  C      -1.766001     -2.058645      2.056462
  C      -1.203483     -1.695300      3.374691
  O      -0.778344     -2.496701      4.193360
  C      -1.197055     -0.200102      3.712588
  O      -0.695683      0.690862      3.110097
  Br     -2.139336      0.120642      5.468209
  N      -2.408406     -3.250692      2.024542
  C      -6.464095     -5.501256      3.978630
  C      -7.465460     -6.250887      4.647979
  C      -8.770361     -5.775347      4.678715
  C      -9.084280     -4.562922      4.062477
  C      -8.036967     -3.890823      3.431814
  C      -8.244731     -2.584188      2.763679
  O      -9.283795     -1.960347      2.688193
  C      -6.964329     -1.959466      2.168564
  O      -6.235059     -1.186343      2.700352
  Br     -6.822081     -2.422293      0.234742
  N      -6.773715     -4.339660      3.366714
  C      -1.995313     -4.882879      5.907721
  C      -0.747834     -4.937015      6.599090
  C      -0.704719     -4.831246      7.976030
  C      -1.894948     -4.681500      8.698377
  C      -3.065684     -4.576324      7.958267
  C      -4.369690     -4.472115      8.657193
  O      -4.549463     -4.175887      9.821489
  C      -5.606743     -4.847269      7.810415
  O      -6.346055     -4.117567      7.227034
  Br     -5.926325     -6.794409      7.989805
  N      -3.135400     -4.621022      6.607598
  H      -3.467130     -3.292318     -1.200088
  H      -2.091322     -1.193803     -1.212483
  H      -1.108109     -0.342206      0.914146
  H      -7.223357     -7.172019      5.173513
  H      -9.539625     -6.346006      5.200782
  H     -10.089770     -4.143909      4.063395
  H       0.181926     -5.033856      6.044358
  H       0.254407     -4.871215      8.494012
  H      -1.928169     -4.643986      9.786068
  N      -4.185645     -3.073636      4.101048
  N      -4.567177     -2.572792      5.356930
  H      -4.219683     -3.285162      6.071334
  H      -5.592903     -2.460329      5.417484
  H      -4.116946     -1.649141      5.519789
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.357366056285
  N      -3.928703     -4.670722      1.257117
  C      -3.920193     -5.922603      0.511188
  C      -2.782233     -6.766031      1.083059
  N      -2.926245     -6.801467      2.568239
  C      -3.988899     -7.762008      2.969971
  C      -4.721369     -7.238201      4.197708
  N      -5.131745     -5.865001      3.904989
  Mo     -3.662276     -4.612704      3.304666
  N      -2.132016     -5.113713      4.561408
  C      -1.063201     -5.774956      3.811604
  C      -1.642179     -7.077223      3.268668
  H      -0.190074     -6.007289      4.432600
  H      -0.715606     -5.117412      2.998383
  H      -1.844713     -7.748333      4.114013
  H      -0.934651     -7.584336      2.594152
  H      -5.573743     -7.897389      4.405767
  H      -4.066474     -7.251554      5.083925
  H      -4.708064     -7.846667      2.145262
  H      -3.557294     -8.760447      3.145369
  H      -3.762880     -5.746134     -0.564573
  H      -4.894162     -6.418778      0.624759
  H      -1.823255     -6.277752      0.855142
  H      -2.754343     -7.788991      0.668886
  C      -3.070317     -3.658104      0.900195
  C      -2.932957     -2.977846     -0.320250
  C      -2.193496     -1.798477     -0.310616
  C      -1.640862     -1.308345      0.880884
  C      -1.761308     -2.076954      2.043241
  C      -1.203590     -1.704805      3.362533
  O      -0.789437     -2.503383      4.190009
  C      -1.186765     -0.207652      3.682399
  O      -0.682559      0.674478      3.067505
  Br     -2.127456      0.141477      5.428443
  N      -2.401878     -3.270367      2.013051
  C      -6.469843     -5.505492      3.966000
  C      -7.471815     -6.274024      4.612551
  C      -8.781195     -5.812555      4.640856
  C      -9.097612     -4.589024      4.048197
  C      -8.047439     -3.891769      3.451770
  C      -8.263171     -2.559104      2.838230
  O      -9.318649     -1.967027      2.741336
  C      -6.975526     -1.858055      2.353599
  O      -6.297158     -1.110787      2.981940
  Br     -6.722646     -2.161583      0.402559
  N      -6.779456     -4.328408      3.383596
  C      -1.999334     -4.870965      5.903098
  C      -0.750796     -4.902997      6.592625
  C      -0.708740     -4.785317      7.968614
  C      -1.900501     -4.645724      8.690080
  C      -3.073010     -4.560622      7.949510
  C      -4.380674     -4.472724      8.644216
  O      -4.570177     -4.185948      9.809012
  C      -5.608003     -4.853347      7.784325
  O      -6.343526     -4.122335      7.196998
  Br     -5.923917     -6.800247      7.951432
  N      -3.141759     -4.616920      6.599209
  H      -3.451864     -3.322482     -1.213684
  H      -2.078996     -1.221802     -1.229297
  H      -1.099979     -0.364562      0.896580
  H      -7.227284     -7.201771      5.125095
  H      -9.550631     -6.400411      5.143016
  H     -10.105825     -4.176729      4.048619
  H       0.179888     -4.992507      6.038441
  H       0.250845     -4.808443      8.486791
  H      -1.933674     -4.601287      9.777586
  N      -4.179924     -3.079712      4.082689
  N      -4.581765     -2.564729      5.326371
  H      -4.254563     -3.268603      6.054057
  H      -5.607129     -2.441814      5.366792
  H      -4.123936     -1.646607      5.493180
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.357764827946
  N      -3.919112     -4.696817      1.241493
  C      -3.899684     -5.953335      0.503923
  C      -2.759990     -6.788193      1.085586
  N      -2.912084     -6.815212      2.569638
  C      -3.975423     -7.775773      2.967127
  C      -4.720452     -7.248260      4.185254
  N      -5.132536     -5.875948      3.888277
  Mo     -3.659045     -4.626720      3.294595
  N      -2.136349     -5.118422      4.556258
  C      -1.059239     -5.778986      3.815841
  C      -1.630797     -7.085918      3.277814
  H      -0.187093     -5.997211      4.444873
  H      -0.711768     -5.121542      3.002449
  H      -1.834951     -7.752848      4.126108
  H      -0.918650     -7.595763      2.610283
  H      -5.569718     -7.912471      4.388034
  H      -4.074185     -7.256926      5.077875
  H      -4.687652     -7.866397      2.136993
  H      -3.545339     -8.773249      3.151266
  H      -3.733953     -5.782456     -0.571644
  H      -4.870742     -6.455859      0.612906
  H      -1.801607     -6.298339      0.858805
  H      -2.728236     -7.812576      0.675315
  C      -3.060274     -3.685594      0.883723
  C      -2.920642     -3.009775     -0.338616
  C      -2.183806     -1.829268     -0.335161
  C      -1.635681     -1.332198      0.855305
  C      -1.759213     -2.094354      2.022533
  C      -1.213018     -1.704904      3.343318
  O      -0.815927     -2.494626      4.187990
  C      -1.194583     -0.204897      3.638103
  O      -0.674559      0.668477      3.021811
  Br     -2.181132      0.171996      5.346133
  N      -2.398080     -3.289151      1.998187
  C      -6.472363     -5.517827      3.949405
  C      -7.475689     -6.309016      4.566094
  C      -8.791101     -5.866742      4.586896
  C      -9.110254     -4.630047      4.022960
  C      -8.055758     -3.903220      3.472311
  C      -8.277862     -2.538675      2.935106
  O      -9.345301     -1.974436      2.811885
  C      -6.983850     -1.761144      2.605501
  O      -6.367687     -1.078814      3.361386
  Br     -6.585851     -1.845447      0.663161
  N      -6.783094     -4.325980      3.400116
  C      -2.008204     -4.870483      5.897555
  C      -0.761132     -4.904555      6.586754
  C      -0.722263     -4.777694      7.962647
  C      -1.914841     -4.624689      8.680678
  C      -3.086603     -4.540628      7.937586
  C      -4.397358     -4.437102      8.624996
  O      -4.592234     -4.145673      9.787040
  C      -5.621069     -4.800264      7.750571
  O      -6.335894     -4.055572      7.154359
  Br     -5.977738     -6.738951      7.917336
  N      -3.150105     -4.609753      6.587842
  H      -3.434699     -3.362743     -1.231960
  H      -2.068809     -1.257813     -1.256976
  H      -1.094098     -0.388960      0.867765
  H      -7.226559     -7.242080      5.066341
  H      -9.560674     -6.474301      5.064512
  H     -10.120682     -4.223252      4.022623
  H       0.170685     -5.006456      6.035855
  H       0.236161     -4.802912      8.482845
  H      -1.948523     -4.569627      9.767765
  N      -4.174387     -3.087557      4.064351
  N      -4.580896     -2.550424      5.296537
  H      -4.270527     -3.240583      6.037314
  H      -5.604213     -2.409114      5.324482
  H      -4.105738     -1.640077      5.459644
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.358082345008
  N      -3.917515     -4.699976      1.236728
  C      -3.893912     -5.955968      0.496871
  C      -2.755440     -6.790222      1.081650
  N      -2.913813     -6.819350      2.565242
  C      -3.982247     -7.776769      2.955937
  C      -4.726446     -7.250452      4.174147
  N      -5.134883     -5.875111      3.882295
  Mo     -3.653548     -4.634161      3.288639
  N      -2.133112     -5.127394      4.550997
  C      -1.056291     -5.796544      3.819788
  C      -1.636100     -7.098811      3.277003
  H      -0.194544     -6.024969      4.460427
  H      -0.693496     -5.143975      3.009190
  H      -1.848772     -7.764828      4.123912
  H      -0.926534     -7.613951      2.611001
  H      -5.578176     -7.913159      4.372028
  H      -4.082122     -7.264594      5.067998
  H      -4.692696     -7.860995      2.123797
  H      -3.556274     -8.776510      3.137338
  H      -3.724984     -5.783224     -0.577760
  H      -4.865015     -6.459153      0.601841
  H      -1.797043     -6.298307      0.859267
  H      -2.720506     -7.814276      0.670934
  C      -3.054544     -3.689327      0.879703
  C      -2.913668     -3.013458     -0.342135
  C      -2.172540     -1.834670     -0.336469
  C      -1.623795     -1.340940      0.854764
  C      -1.747803     -2.104763      2.020565
  C      -1.204280     -1.724181      3.344283
  O      -0.785204     -2.519239      4.173080
  C      -1.232897     -0.229319      3.669235
  O      -0.755449      0.672858      3.060712
  Br     -2.200436      0.078574      5.404747
  N      -2.389939     -3.297583      1.994450
  C      -6.473756     -5.515639      3.947652
  C      -7.477303     -6.310744      4.560224
  C      -8.792964     -5.868934      4.581708
  C      -9.113057     -4.629152      4.026176
  C      -8.058102     -3.897348      3.481849
  C      -8.277749     -2.530639      2.951554
  O      -9.342635     -1.962026      2.823544
  C      -6.979809     -1.755610      2.636843
  O      -6.362343     -1.095390      3.413172
  Br     -6.565249     -1.805846      0.701739
  N      -6.785282     -4.319238      3.407272
  C      -2.005405     -4.864577      5.889625
  C      -0.756055     -4.868652      6.574158
  C      -0.716408     -4.730463      7.949936
  C      -1.910006     -4.592211      8.670000
  C      -3.085593     -4.531075      7.929836
  C      -4.394090     -4.428189      8.621296
  O      -4.582820     -4.134727      9.783867
  C      -5.624141     -4.786802      7.754746
  O      -6.339056     -4.039328      7.162486
  Br     -5.991585     -6.724065      7.927880
  N      -3.148590     -4.612589      6.581423
  H      -3.430840     -3.362255     -1.235278
  H      -2.057360     -1.261615     -1.257267
  H      -1.082013     -0.397572      0.870066
  H      -7.228779     -7.246355      5.055695
  H      -9.562252     -6.480250      5.055114
  H     -10.123694     -4.222854      4.026258
  H       0.175046     -4.955387      6.018085
  H       0.243697     -4.732968      8.467601
  H      -1.941370     -4.527675      9.756632
  N      -4.164617     -3.094853      4.059964
  N      -4.583777     -2.561475      5.289139
  H      -4.279149     -3.246992      6.031867
  H      -5.608042     -2.421626      5.303462
  H      -4.115557     -1.646255      5.455151
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.358143052095
  N      -3.927062     -4.692104      1.235259
  C      -3.903216     -5.948962      0.496169
  C      -2.762604     -6.782160      1.078273
  N      -2.916025     -6.813106      2.562433
  C      -3.979526     -7.773724      2.957916
  C      -4.716844     -7.250696      4.180748
  N      -5.130033     -5.876672      3.891672
  Mo     -3.658183     -4.629382      3.288291
  N      -2.133415     -5.121062      4.546368
  C      -1.058120     -5.788175      3.811389
  C      -1.635845     -7.091924      3.269268
  H      -0.192143     -6.009822      4.448746
  H      -0.703514     -5.135956      2.997090
  H      -1.847283     -7.758991      4.115808
  H      -0.929613     -7.607213      2.600137
  H      -5.566425     -7.915810      4.381223
  H      -4.068805     -7.264239      5.071822
  H      -4.694357     -7.859636      2.129866
  H      -3.548647     -8.772009      3.136279
  H      -3.738772     -5.778166     -0.579422
  H      -4.873865     -6.452305      0.604588
  H      -1.805593     -6.289324      0.852279
  H      -2.728375     -7.806373      0.667695
  C      -3.064316     -3.680620      0.878699
  C      -2.921670     -3.003825     -0.342786
  C      -2.181081     -1.823847     -0.336638
  C      -1.634111     -1.330795      0.855283
  C      -1.756839     -2.098004      2.017927
  C      -1.216092     -1.722950      3.342958
  O      -0.763628     -2.517273      4.154677
  C      -1.303176     -0.237099      3.702032
  O      -0.866307      0.698539      3.116777
  Br     -2.260741     -0.014392      5.467658
  N      -2.399132     -3.289060      1.993764
  C      -6.468208     -5.521889      3.954123
  C      -7.473965     -6.316087      4.565863
  C      -8.788848     -5.870257      4.587499
  C      -9.107578     -4.630289      4.031126
  C      -8.051550     -3.904126      3.481569
  C      -8.261790     -2.550293      2.916241
  O      -9.318616     -1.973682      2.760573
  C      -6.948865     -1.805107      2.589446
  O      -6.319728     -1.153363      3.366898
  Br     -6.527039     -1.869337      0.662992
  N      -6.779739     -4.327960      3.411107
  C      -2.009966     -4.875233      5.888083
  C      -0.761505     -4.913166      6.572161
  C      -0.720736     -4.775825      7.949037
  C      -1.911019     -4.605612      8.668379
  C      -3.086339     -4.523775      7.928348
  C      -4.390118     -4.384967      8.622363
  O      -4.565538     -4.067154      9.780608
  C      -5.633096     -4.730411      7.770178
  O      -6.341605     -3.980893      7.174067
  Br     -6.023630     -6.663323      7.967627
  N      -3.148557     -4.607755      6.581401
  H      -3.440549     -3.351380     -1.235422
  H      -2.067777     -1.250490     -1.257428
  H      -1.095182     -0.385316      0.874977
  H      -7.227335     -7.254988      5.055491
  H      -9.559732     -6.480939      5.059237
  H     -10.117642     -4.222717      4.025291
  H       0.167729     -5.024557      6.016614
  H       0.238683     -4.802364      8.467280
  H      -1.939584     -4.535729      9.754671
  N      -4.162374     -3.093468      4.068720
  N      -4.538471     -2.550606      5.303630
  H      -4.241843     -3.247270      6.041251
  H      -5.557875     -2.374087      5.331332
  H      -4.039383     -1.644573      5.456098
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.358444976113
  N      -3.922059     -4.707970      1.223150
  C      -3.892267     -5.966353      0.487391
  C      -2.755405     -6.797052      1.079494
  N      -2.916562     -6.822565      2.563002
  C      -3.983181     -7.780450      2.957340
  C      -4.723253     -7.252148      4.175674
  N      -5.135168     -5.879086      3.879190
  Mo     -3.656769     -4.637668      3.278200
  N      -2.137803     -5.119900      4.543300
  C      -1.061346     -5.796625      3.817442
  C      -1.641393     -7.100247      3.278924
  H      -0.202359     -6.023337      4.460801
  H      -0.697033     -5.151434      3.001828
  H      -1.860006     -7.762920      4.127051
  H      -0.932725     -7.620024      2.615649
  H      -5.573094     -7.915957      4.378221
  H      -4.076532     -7.260507      5.067880
  H      -4.694465     -7.867795      2.126472
  H      -3.553958     -8.778447      3.141341
  H      -3.721201     -5.798369     -0.587683
  H      -4.863451     -6.470178      0.589804
  H      -1.796695     -6.305968      0.857025
  H      -2.718179     -7.823713      0.674998
  C      -3.059666     -3.695280      0.867614
  C      -2.915457     -3.017307     -0.352921
  C      -2.176604     -1.836189     -0.343415
  C      -1.631104     -1.343640      0.849767
  C      -1.754512     -2.113244      2.010101
  C      -1.205234     -1.746257      3.334080
  O      -0.737591     -2.545780      4.132531
  C      -1.286505     -0.263299      3.703766
  O      -0.889402      0.676527      3.097702
  Br     -2.134873     -0.046261      5.529982
  N      -2.395044     -3.304667      1.982822
  C      -6.473343     -5.522289      3.944659
  C      -7.479567     -6.325877      4.543911
  C      -8.794898     -5.881841      4.567903
  C      -9.113622     -4.634675      4.028705
  C      -8.057286     -3.898080      3.495140
  C      -8.268340     -2.534758      2.950353
  O      -9.328665     -1.974651      2.761921
  C      -6.958331     -1.755505      2.700653
  O      -6.368257     -1.130397      3.529467
  Br     -6.479839     -1.702715      0.788893
  N      -6.783224     -4.316594      3.421195
  C      -2.013915     -4.852629      5.883159
  C      -0.763703     -4.859236      6.566221
  C      -0.723779     -4.706706      7.941264
  C      -1.916081     -4.556534      8.660228
  C      -3.093421     -4.505775      7.920538
  C      -4.400087     -4.400682      8.614577
  O      -4.584304     -4.088786      9.773459
  C      -5.633630     -4.775371      7.761266
  O      -6.355464     -4.041475      7.161439
  Br     -5.978970     -6.716279      7.953653
  N      -3.157142     -4.599482      6.574565
  H      -3.432392     -3.364030     -1.246879
  H      -2.060138     -1.261658     -1.263134
  H      -1.093563     -0.397551      0.871247
  H      -7.235219     -7.272296      5.019828
  H      -9.566465     -6.501120      5.027160
  H     -10.124945     -4.230411      4.024857
  H       0.166609     -4.952944      6.010398
  H       0.236244     -4.707382      8.459119
  H      -1.945521     -4.480947      9.746093
  N      -4.162585     -3.097389      4.048113
  N      -4.554766     -2.544693      5.271690
  H      -4.286914     -3.244594      6.018587
  H      -5.571845     -2.351173      5.275950
  H      -4.046468     -1.645492      5.430960
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.358600908008
  N      -3.923780     -4.697386      1.225502
  C      -3.896677     -5.955236      0.487762
  C      -2.761764     -6.789401      1.076764
  N      -2.923416     -6.817552      2.559918
  C      -3.990993     -7.775265      2.952962
  C      -4.724798     -7.251406      4.177652
  N      -5.135943     -5.876290      3.889089
  Mo     -3.659982     -4.634986      3.279638
  N      -2.135691     -5.120925      4.538510
  C      -1.062175     -5.799457      3.811498
  C      -1.647504     -7.100486      3.272491
  H      -0.205157     -6.033090      4.454908
  H      -0.695012     -5.155791      2.995997
  H      -1.865464     -7.763726      4.120324
  H      -0.941832     -7.621349      2.607017
  H      -5.575613     -7.913616      4.380474
  H      -4.074467     -7.265529      5.067018
  H      -4.705950     -7.856122      2.124401
  H      -3.563147     -8.775199      3.129168
  H      -3.727076     -5.785007     -0.587088
  H      -4.869295     -6.456202      0.591116
  H      -1.802581     -6.298687      0.855745
  H      -2.726160     -7.814845      0.669432
  C      -3.055064     -3.690408      0.872118
  C      -2.902027     -3.015770     -0.348519
  C      -2.153678     -1.840355     -0.336491
  C      -1.611062     -1.349363      0.858534
  C      -1.747324     -2.114276      2.020701
  C      -1.214880     -1.746672      3.351930
  O      -0.764248     -2.547447      4.159187
  C      -1.298831     -0.261904      3.714329
  O      -0.939039      0.678567      3.085977
  Br     -2.098530     -0.041018      5.562263
  N      -2.393924     -3.303036      1.989562
  C      -6.473795     -5.520418      3.956834
  C      -7.479268     -6.318119      4.564553
  C      -8.793045     -5.869956      4.591785
  C      -9.112706     -4.628460      4.041386
  C      -8.058600     -3.898873      3.493124
  C      -8.274090     -2.547380      2.920911
  O      -9.336698     -1.995350      2.723773
  C      -6.969149     -1.766764      2.645294
  O      -6.378763     -1.124610      3.460956
  Br     -6.495687     -1.751155      0.733103
  N      -6.785695     -4.321546      3.422278
  C      -2.010250     -4.855533      5.879104
  C      -0.757943     -4.840135      6.559873
  C      -0.715795     -4.692461      7.935165
  C      -1.907683     -4.563409      8.657418
  C      -3.086621     -4.524081      7.920434
  C      -4.391195     -4.421145      8.617688
  O      -4.570898     -4.123170      9.781210
  C      -5.628262     -4.777105      7.762750
  O      -6.344555     -4.032524      7.170100
  Br     -5.995459     -6.716083      7.946079
  N      -3.154352     -4.619980      6.574449
  H      -3.416826     -3.359785     -1.244711
  H      -2.028078     -1.269131     -1.257049
  H      -1.068144     -0.406673      0.881557
  H      -7.234668     -7.261852      5.045747
  H      -9.563231     -6.483180      5.061394
  H     -10.123593     -4.222859      4.037658
  H       0.172015     -4.911478      6.000452
  H       0.246010     -4.677695      8.449500
  H      -1.935564     -4.487438      9.743289
  N      -4.164828     -3.095528      4.052357
  N      -4.559535     -2.555224      5.283483
  H      -4.296333     -3.262057      6.023805
  H      -5.574471     -2.352018      5.283333
  H      -4.043886     -1.663713      5.456709
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.358764603288
  N      -3.921180     -4.702423      1.217264
  C      -3.891952     -5.962071      0.481726
  C      -2.758158     -6.795188      1.074219
  N      -2.923073     -6.821497      2.557150
  C      -3.993117     -7.777140      2.949181
  C      -4.727411     -7.252343      4.173322
  N      -5.138807     -5.876633      3.885664
  Mo     -3.660101     -4.639178      3.272977
  N      -2.137514     -5.123992      4.532138
  C      -1.062100     -5.805204      3.811232
  C      -1.648386     -7.105805      3.272180
  H      -0.208933     -6.039556      4.460109
  H      -0.690057     -5.163781      2.996217
  H      -1.867949     -7.768389      4.120057
  H      -0.942420     -7.628058      2.608154
  H      -5.577981     -7.914948      4.374899
  H      -4.078069     -7.266915      5.063362
  H      -4.707671     -7.856495      2.120075
  H      -3.567489     -8.777992      3.125412
  H      -3.719936     -5.793087     -0.592911
  H      -4.864686     -6.462983      0.583960
  H      -1.798588     -6.304453      0.854751
  H      -2.721581     -7.821014      0.668128
  C      -3.047642     -3.699529      0.864798
  C      -2.888048     -3.025546     -0.355033
  C      -2.134227     -1.853502     -0.341070
  C      -1.594221     -1.363786      0.855296
  C      -1.738516     -2.126792      2.017910
  C      -1.219119     -1.759185      3.354537
  O      -0.769429     -2.560747      4.162201
  C      -1.330980     -0.278204      3.722674
  O      -1.014388      0.674831      3.089810
  Br     -2.111325     -0.085102      5.584180
  N      -2.388240     -3.314217      1.984059
  C      -6.476587     -5.521150      3.958675
  C      -7.482533     -6.323163      4.560254
  C      -8.796607     -5.876331      4.590365
  C      -9.117839     -4.632567      4.046456
  C      -8.063427     -3.898306      3.505342
  C      -8.277503     -2.545098      2.937289
  O      -9.339079     -2.002980      2.710928
  C      -6.972056     -1.747853      2.713954
  O      -6.407979     -1.137060      3.573298
  Br     -6.439133     -1.656170      0.825551
  N      -6.789958     -4.318688      3.434527
  C      -2.012999     -4.850309      5.871700
  C      -0.760109     -4.817080      6.549869
  C      -0.717148     -4.661193      7.924370
  C      -1.909135     -4.540039      8.647234
  C      -3.089207     -4.517167      7.911144
  C      -4.394645     -4.419406      8.607421
  O      -4.576443     -4.123332      9.771071
  C      -5.628586     -4.779122      7.749797
  O      -6.343535     -4.037376      7.152441
  Br     -5.995752     -6.718339      7.940471
  N      -3.158097     -4.624583      6.566323
  H      -3.400919     -3.367832     -1.253079
  H      -2.003046     -1.284258     -1.262098
  H      -1.048453     -0.423001      0.880561
  H      -7.238477     -7.270307      5.034891
  H      -9.565839     -6.493056      5.056964
  H     -10.128988     -4.227496      4.043341
  H       0.169525     -4.880845      5.988688
  H       0.245369     -4.633236      8.436805
  H      -1.936444     -4.456756      9.732609
  N      -4.160146     -3.097876      4.043555
  N      -4.553829     -2.545023      5.270162
  H      -4.319257     -3.253320      6.014968
  H      -5.560962     -2.305420      5.251546
  H      -4.011614     -1.669459      5.449660
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.358918190897
  N      -3.926161     -4.702075      1.211162
  C      -3.897881     -5.964031      0.479430
  C      -2.760607     -6.793107      1.071590
  N      -2.921637     -6.816813      2.555384
  C      -3.987937     -7.775680      2.951125
  C      -4.721667     -7.252363      4.176817
  N      -5.139485     -5.879047      3.888145
  Mo     -3.666875     -4.636466      3.268945
  N      -2.144618     -5.115478      4.530542
  C      -1.065639     -5.789834      3.808637
  C      -1.644020     -7.093986      3.269784
  H      -0.206817     -6.015684      4.453934
  H      -0.701677     -5.143797      2.993659
  H      -1.857331     -7.759344      4.116968
  H      -0.934675     -7.610181      2.604504
  H      -5.568534     -7.918672      4.381749
  H      -4.070128     -7.262658      5.065401
  H      -4.704931     -7.857448      2.124208
  H      -3.558937     -8.775245      3.126258
  H      -3.728356     -5.797843     -0.596121
  H      -4.869277     -6.466609      0.585766
  H      -1.802196     -6.301107      0.849454
  H      -2.722576     -7.819544      0.667357
  C      -3.050304     -3.701391      0.858507
  C      -2.886066     -3.026220     -0.359985
  C      -2.128994     -1.857051     -0.345131
  C      -1.587488     -1.369024      0.851273
  C      -1.736133     -2.130968      2.014672
  C      -1.214169     -1.763505      3.351492
  O      -0.762526     -2.567310      4.156851
  C      -1.337399     -0.285591      3.720024
  O      -1.068395      0.677007      3.079131
  Br     -2.065679     -0.108672      5.607669
  N      -2.390535     -3.316821      1.979133
  C      -6.478771     -5.527852      3.964781
  C      -7.483752     -6.332104      4.563904
  C      -8.798715     -5.887779      4.594741
  C      -9.123488     -4.646002      4.046717
  C      -8.069899     -3.910689      3.506449
  C      -8.281360     -2.560605      2.930276
  O      -9.341267     -2.028815      2.676240
  C      -6.974958     -1.752913      2.745472
  O      -6.436794     -1.156962      3.632541
  Br     -6.389481     -1.617968      0.878454
  N      -6.795536     -4.326911      3.442249
  C      -2.023041     -4.850492      5.872529
  C      -0.771310     -4.839066      6.551688
  C      -0.726056     -4.680565      7.925454
  C      -1.916735     -4.537928      8.647375
  C      -3.095843     -4.506555      7.910403
  C      -4.403211     -4.404968      8.604074
  O      -4.590088     -4.097578      9.763772
  C      -5.631869     -4.774905      7.742581
  O      -6.347914     -4.041431      7.136562
  Br     -5.988246     -6.715526      7.945971
  N      -3.166714     -4.618109      6.565499
  H      -3.396077     -3.368138     -1.259949
  H      -1.993795     -1.289795     -1.266880
  H      -1.036100     -0.431973      0.876153
  H      -7.239084     -7.279771      5.037767
  H      -9.565974     -6.504954      5.063930
  H     -10.135681     -4.243487      4.042720
  H       0.158291     -4.922810      5.992725
  H       0.236589     -4.669127      8.438270
  H      -1.944065     -4.451601      9.732539
  N      -4.167271     -3.098046      4.040180
  N      -4.537734     -2.516139      5.260628
  H      -4.349664     -3.231793      6.010546
  H      -5.527342     -2.210920      5.226141
  H      -3.942126     -1.675288      5.444843
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.359080800798
  N      -3.927488     -4.697839      1.208998
  C      -3.902766     -5.959204      0.475398
  C      -2.767757     -6.791596      1.067299
  N      -2.928387     -6.816478      2.551672
  C      -3.996795     -7.773256      2.947219
  C      -4.725293     -7.250008      4.175174
  N      -5.142661     -5.876265      3.887356
  Mo     -3.666263     -4.635880      3.266237
  N      -2.146025     -5.118311      4.527677
  C      -1.068664     -5.797723      3.809331
  C      -1.651972     -7.098530      3.266034
  H      -0.215547     -6.032206      4.458958
  H      -0.695937     -5.154191      2.996519
  H      -1.868685     -7.765846      4.110737
  H      -0.944097     -7.614311      2.598917
  H      -5.573135     -7.914434      4.383493
  H      -4.070027     -7.260324      5.061078
  H      -4.715206     -7.850651      2.121415
  H      -3.568902     -8.773899      3.119248
  H      -3.734352     -5.792040     -0.600142
  H      -4.875662     -6.458843      0.581543
  H      -1.808205     -6.301438      0.845916
  H      -2.730464     -7.818572      0.664226
  C      -3.046283     -3.699030      0.857717
  C      -2.877555     -3.022345     -0.359321
  C      -2.116735     -1.855332     -0.338232
  C      -1.576971     -1.371287      0.860603
  C      -1.728015     -2.136449      2.020949
  C      -1.204295     -1.782289      3.359703
  O      -0.725629     -2.592883      4.142908
  C      -1.369015     -0.317291      3.760824
  O      -1.166668      0.665869      3.126989
  Br     -2.011877     -0.197614      5.688894
  N      -2.384221     -3.321334      1.978950
  C      -6.481012     -5.525235      3.970701
  C      -7.484796     -6.328357      4.573387
  C      -8.798981     -5.880402      4.605398
  C      -9.125184     -4.640799      4.053272
  C      -8.072244     -3.907185      3.508599
  C      -8.281373     -2.565638      2.913558
  O      -9.339909     -2.034511      2.650366
  C      -6.973990     -1.765194      2.713829
  O      -6.437357     -1.152525      3.591533
  Br     -6.393470     -1.649284      0.846398
  N      -6.798060     -4.323356      3.449372
  C      -2.021985     -4.842288      5.868498
  C      -0.768169     -4.811586      6.541987
  C      -0.719239     -4.640374      7.914404
  C      -1.909324     -4.506792      8.639784
  C      -3.092051     -4.498531      7.907402
  C      -4.397655     -4.414328      8.606451
  O      -4.583324     -4.108744      9.767018
  C      -5.626181     -4.798011      7.751874
  O      -6.348603     -4.072817      7.143282
  Br     -5.967884     -6.740427      7.965523
  N      -3.165942     -4.620070      6.563857
  H      -3.387418     -3.358632     -1.261365
  H      -1.977247     -1.285089     -1.257594
  H      -1.026154     -0.433737      0.888926
  H      -7.242542     -7.277020      5.046635
  H      -9.565943     -6.496412      5.076765
  H     -10.138765     -4.241973      4.046856
  H       0.158947     -4.887639      5.977578
  H       0.244966     -4.611777      8.423522
  H      -1.934459     -4.412907      9.724387
  N      -4.164804     -3.099425      4.039370
  N      -4.535334     -2.509572      5.254766
  H      -4.384399     -3.228241      6.006667
  H      -5.514661     -2.171691      5.200016
  H      -3.918632     -1.683723      5.448370
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.359290787044
  N      -3.931855     -4.691940      1.206803
  C      -3.909469     -5.952822      0.472332
  C      -2.774248     -6.786509      1.061413
  N      -2.933076     -6.811728      2.546358
  C      -3.999538     -7.771006      2.941656
  C      -4.723754     -7.251577      4.172638
  N      -5.143597     -5.878445      3.886829
  Mo     -3.667474     -4.634870      3.264079
  N      -2.149097     -5.117726      4.525097
  C      -1.072422     -5.797389      3.805319
  C      -1.656152     -7.096308      3.257819
  H      -0.221255     -6.036104      4.454667
  H      -0.696487     -5.152597      2.995332
  H      -1.872679     -7.766910      4.099896
  H      -0.949065     -7.608522      2.587398
  H      -5.570568     -7.916278      4.385216
  H      -4.064095     -7.260580      5.055525
  H      -4.719722     -7.845950      2.117459
  H      -3.568970     -8.771346      3.108854
  H      -3.743953     -5.785101     -0.603618
  H      -4.882518     -6.451696      0.579967
  H      -1.814745     -6.297067      0.838780
  H      -2.737382     -7.813832      0.659155
  C      -3.045212     -3.694795      0.858094
  C      -2.872974     -3.014880     -0.356324
  C      -2.107511     -1.850531     -0.327462
  C      -1.567171     -1.373686      0.874412
  C      -1.720470     -2.144058      2.030305
  C      -1.191912     -1.808958      3.371833
  O      -0.695460     -2.631929      4.131614
  C      -1.383808     -0.358796      3.803597
  O      -1.245908      0.641022      3.177832
  Br     -1.931625     -0.287189      5.766760
  N      -2.380986     -3.325844      1.979948
  C      -6.481436     -5.530030      3.977662
  C      -7.482326     -6.333000      4.584581
  C      -8.797360     -5.885237      4.612727
  C      -9.126245     -4.648472      4.054514
  C      -8.073998     -3.913513      3.508752
  C      -8.281897     -2.573133      2.912135
  O      -9.340407     -2.034604      2.662150
  C      -6.971912     -1.785413      2.683591
  O      -6.420433     -1.158802      3.542626
  Br     -6.416880     -1.707150      0.807208
  N      -6.800147     -4.328975      3.456293
  C      -2.023060     -4.837744      5.866790
  C      -0.767085     -4.796769      6.535476
  C      -0.714767     -4.614963      7.906476
  C      -1.903701     -4.483592      8.634050
  C      -3.089293     -4.490651      7.905796
  C      -4.392411     -4.410259      8.608712
  O      -4.574896     -4.111875      9.771714
  C      -5.623143     -4.786398      7.754840
  O      -6.337843     -4.055196      7.143554
  Br     -5.985764     -6.723866      7.971744
  N      -3.166260     -4.621975      6.563537
  H      -3.383461     -3.343913     -1.260620
  H      -1.964250     -1.274995     -1.242984
  H      -1.015167     -0.436533      0.906600
  H      -7.239529     -7.278986      5.062978
  H      -9.563915     -6.500495      5.085740
  H     -10.142075     -4.255675      4.045910
  H       0.157589     -4.870544      5.967714
  H       0.250585     -4.575052      8.412493
  H      -1.926721     -4.379255      9.717808
  N      -4.172705     -3.102537      4.038865
  N      -4.543264     -2.494354      5.243113
  H      -4.439388     -3.207196      6.003150
  H      -5.508029     -2.118118      5.164332
  H      -3.897976     -1.690910      5.446073
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.359581182933
  N      -3.931860     -4.686399      1.206581
  C      -3.913178     -5.946576      0.471360
  C      -2.778009     -6.782644      1.056209
  N      -2.935462     -6.807847      2.541622
  C      -4.001611     -7.768731      2.935639
  C      -4.723843     -7.251785      4.167771
  N      -5.143922     -5.878802      3.882918
  Mo     -3.663554     -4.634689      3.263790
  N      -2.150401     -5.121543      4.524628
  C      -1.074284     -5.800935      3.801804
  C      -1.658334     -7.097006      3.249853
  H      -0.224408     -6.043645      4.449930
  H      -0.695181     -5.153242      2.995984
  H      -1.874407     -7.771545      4.088829
  H      -0.951848     -7.604989      2.575964
  H      -5.570624     -7.915758      4.382828
  H      -4.061627     -7.260477      5.049094
  H      -4.722337     -7.841616      2.111821
  H      -3.569743     -8.768985      3.099370
  H      -3.750375     -5.778243     -0.604960
  H      -4.886572     -6.444101      0.581271
  H      -1.818312     -6.294484      0.832322
  H      -2.742894     -7.809988      0.654092
  C      -3.036913     -3.694381      0.860305
  C      -2.862469     -3.010027     -0.350833
  C      -2.090466     -1.849656     -0.314171
  C      -1.548332     -1.381685      0.890720
  C      -1.705130     -2.156946      2.042226
  C      -1.179631     -1.836378      3.388857
  O      -0.683932     -2.672332      4.136259
  C      -1.388268     -0.397698      3.835462
  O      -1.276081      0.611306      3.217464
  Br     -1.926241     -0.353464      5.802914
  N      -2.370147     -3.335478      1.982559
  C      -6.480867     -5.530845      3.984362
  C      -7.477043     -6.337034      4.594291
  C      -8.794866     -5.896336      4.614498
  C      -9.129416     -4.663280      4.051678
  C      -8.078958     -3.919384      3.512627
  C      -8.294922     -2.574027      2.931608
  O      -9.357674     -2.028453      2.714974
  C      -6.990123     -1.789829      2.667223
  O      -6.421396     -1.140788      3.497818
  Br     -6.479343     -1.758483      0.775951
  N      -6.802871     -4.328482      3.467264
  C      -2.020791     -4.836988      5.867029
  C      -0.762108     -4.787588      6.530645
  C      -0.706657     -4.594303      7.899939
  C      -1.894502     -4.464159      8.628648
  C      -3.082478     -4.485021      7.903932
  C      -4.383737     -4.410878      8.609255
  O      -4.566088     -4.121311      9.774384
  C      -5.613640     -4.779970      7.750878
  O      -6.312265     -4.040558      7.129388
  Br     -6.011077     -6.707182      7.976774
  N      -3.162190     -4.624483      6.563107
  H      -3.375103     -3.330272     -1.256997
  H      -1.943925     -1.267471     -1.224994
  H      -0.994919     -0.445098      0.926394
  H      -7.230533     -7.278059      5.080325
  H      -9.560126     -6.514813      5.085378
  H     -10.149396     -4.281757      4.038601
  H       0.160394     -4.860599      5.960458
  H       0.259529     -4.544226      8.403329
  H      -1.916138     -4.349385      9.711493
  N      -4.175460     -3.107202      4.040335
  N      -4.554687     -2.466750      5.222117
  H      -4.513343     -3.159475      5.998652
  H      -5.499552     -2.049291      5.106812
  H      -3.878064     -1.691575      5.437024
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.360031286134
  N      -3.928399     -4.682698      1.208446
  C      -3.913095     -5.941869      0.472063
  C      -2.778038     -6.780701      1.052778
  N      -2.935521     -6.807474      2.538198
  C      -4.003520     -7.768448      2.929099
  C      -4.725224     -7.253315      4.161904
  N      -5.143130     -5.879169      3.879986
  Mo     -3.658396     -4.636388      3.265017
  N      -2.150239     -5.126733      4.523434
  C      -1.073786     -5.806864      3.799841
  C      -1.658820     -7.100611      3.246008
  H      -0.225351     -6.051397      4.449621
  H      -0.691099     -5.157284      2.997580
  H      -1.875842     -7.776627      4.083492
  H      -0.952305     -7.607493      2.571583
  H      -5.572900     -7.916044      4.375841
  H      -4.062740     -7.265199      5.043264
  H      -4.724192     -7.838181      2.104778
  H      -3.572813     -8.769544      3.089816
  H      -3.751628     -5.772584     -0.604324
  H      -4.886926     -6.438149      0.583602
  H      -1.817916     -6.293546      0.828746
  H      -2.745485     -7.807269      0.649030
  C      -3.025577     -3.697317      0.864275
  C      -2.849041     -3.009373     -0.343700
  C      -2.070439     -1.853057     -0.302286
  C      -1.526729     -1.392221      0.904374
  C      -1.688111     -2.170024      2.053578
  C      -1.172585     -1.852951      3.406511
  O      -0.681928     -2.695808      4.151317
  C      -1.399323     -0.422429      3.852948
  O      -1.314970      0.590160      3.234390
  Br     -1.931190     -0.390164      5.824269
  N      -2.357708     -3.345838      1.987792
  C      -6.478733     -5.529114      3.990543
  C      -7.472217     -6.339725      4.599660
  C      -8.792646     -5.906467      4.613657
  C      -9.130969     -4.674039      4.052546
  C      -8.081422     -3.920094      3.524755
  C      -8.305309     -2.565853      2.969378
  O      -9.370270     -2.008642      2.797088
  C      -7.005753     -1.788336      2.663858
  O      -6.403758     -1.130805      3.463292
  Br     -6.557745     -1.801283      0.754808
  N      -6.802962     -4.323138      3.482598
  C      -2.018263     -4.839083      5.866163
  C      -0.757321     -4.779881      6.524629
  C      -0.699942     -4.576363      7.892576
  C      -1.886836     -4.449175      8.621615
  C      -3.076703     -4.484552      7.899446
  C      -4.377227     -4.419770      8.605401
  O      -4.562907     -4.133699      9.770590
  C      -5.602753     -4.788732      7.739570
  O      -6.281492     -4.044946      7.099879
  Br     -6.036604     -6.702552      7.985939
  N      -3.158474     -4.631919      6.560496
  H      -3.363907     -3.322738     -1.250993
  H      -1.921091     -1.266697     -1.209972
  H      -0.970880     -0.457271      0.942620
  H      -7.222031     -7.277896      5.088732
  H      -9.557380     -6.529503      5.079371
  H     -10.153917     -4.300608      4.036094
  H       0.164169     -4.849710      5.952534
  H       0.266754     -4.516532      8.393889
  H      -1.907385     -4.325813      9.703654
  N      -4.177817     -3.115416      4.044790
  N      -4.573279     -2.432783      5.194008
  H      -4.613845     -3.094785      5.990594
  H      -5.488130     -1.966670      5.028140
  H      -3.860718     -1.694925      5.430462
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.360678378256
  N      -3.919312     -4.680116      1.216850
  C      -3.907019     -5.936584      0.477350
  C      -2.770834     -6.778760      1.051482
  N      -2.928434     -6.810802      2.536379
  C      -3.999883     -7.771516      2.921416
  C      -4.724016     -7.258309      4.154260
  N      -5.136456     -5.881454      3.878166
  Mo     -3.647108     -4.641696      3.271643
  N      -2.145338     -5.137196      4.523232
  C      -1.066570     -5.816359      3.798488
  C      -1.651931     -7.108052      3.245630
  H      -0.217023     -6.056891      4.451303
  H      -0.683586     -5.163014      2.999671
  H      -1.870387     -7.783496      4.083196
  H      -0.945005     -7.617084      2.573309
  H      -5.573367     -7.920003      4.360512
  H      -4.065261     -7.278796      5.038467
  H      -4.719644     -7.837767      2.095367
  H      -3.572691     -8.774225      3.079586
  H      -3.745826     -5.765199     -0.598745
  H      -4.881007     -6.432448      0.590326
  H      -1.810495     -6.291605      0.827952
  H      -2.742835     -7.802772      0.642017
  C      -3.011356     -3.702087      0.874947
  C      -2.838676     -3.005744     -0.327407
  C      -2.053868     -1.853176     -0.284755
  C      -1.502494     -1.402706      0.921296
  C      -1.665412     -2.184368      2.068739
  C      -1.160562     -1.859763      3.427752
  O      -0.687094     -2.706302      4.182571
  C      -1.390818     -0.432186      3.855039
  O      -1.308572      0.578538      3.230559
  Br     -1.965730     -0.393729      5.818127
  N      -2.340803     -3.357320      2.000448
  C      -6.470178     -5.525459      3.997923
  C      -7.460716     -6.345527      4.602261
  C      -8.784684     -5.925042      4.617380
  C      -9.128940     -4.690150      4.067742
  C      -8.082978     -3.921977      3.554504
  C      -8.326016     -2.556125      3.037892
  O      -9.393605     -1.988532      2.932296
  C      -7.041216     -1.780799      2.668079
  O      -6.382879     -1.112724      3.410282
  Br     -6.715718     -1.854697      0.730407
  N      -6.799720     -4.314115      3.506619
  C      -2.011334     -4.853374      5.867061
  C      -0.749142     -4.794865      6.522154
  C      -0.693998     -4.588137      7.890875
  C      -1.881012     -4.456862      8.616576
  C      -3.070864     -4.494532      7.891981
  C      -4.374416     -4.422807      8.589469
  O      -4.571289     -4.128531      9.750165
  C      -5.589204     -4.785450      7.703055
  O      -6.224301     -4.031469      7.028591
  Br     -6.096958     -6.670096      7.982965
  N      -3.149796     -4.646423      6.555820
  H      -3.360154     -3.311717     -1.233527
  H      -1.906885     -1.262263     -1.189794
  H      -0.941190     -0.471935      0.961787
  H      -7.201600     -7.283199      5.086234
  H      -9.547118     -6.557029      5.074794
  H     -10.154374     -4.323066      4.051268
  H       0.174519     -4.865478      5.952458
  H       0.272044     -4.529084      8.393696
  H      -1.901904     -4.327774      9.698065
  N      -4.180461     -3.134232      4.059818
  N      -4.607334     -2.375840      5.142762
  H      -4.784398     -2.972486      5.970320
  H      -5.466736     -1.846558      4.888587
  H      -3.850758     -1.694784      5.419939
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.361161628458
  N      -3.918032     -4.670580      1.227129
  C      -3.908235     -5.923344      0.481529
  C      -2.770972     -6.769671      1.048149
  N      -2.927198     -6.809821      2.532765
  C      -4.001291     -7.770079      2.913170
  C      -4.725119     -7.260345      4.147954
  N      -5.133590     -5.880922      3.878703
  Mo     -3.640008     -4.642864      3.278447
  N      -2.140033     -5.144958      4.522353
  C      -1.061412     -5.825468      3.797505
  C      -1.650678     -7.112920      3.241059
  H      -0.215027     -6.070417      4.454146
  H      -0.672937     -5.170118      3.003206
  H      -1.870975     -7.789911      4.076934
  H      -0.945122     -7.622704      2.567925
  H      -5.576343     -7.920748      4.348695
  H      -4.067562     -7.288594      5.033011
  H      -4.721086     -7.831482      2.086554
  H      -3.576597     -8.774411      3.066911
  H      -3.748828     -5.746892     -0.593966
  H      -4.882164     -6.419420      0.594776
  H      -1.810651     -6.281841      0.825671
  H      -2.745993     -7.790911      0.632159
  C      -3.004846     -3.696608      0.887956
  C      -2.834416     -2.992096     -0.308706
  C      -2.040626     -1.844930     -0.261074
  C      -1.480668     -1.407646      0.945407
  C      -1.645601     -2.195238      2.088829
  C      -1.142875     -1.882389      3.453540
  O      -0.669585     -2.740664      4.197273
  C      -1.391449     -0.466737      3.893215
  O      -1.352437      0.552211      3.276660
  Br     -1.936814     -0.462396      5.871020
  N      -2.329795     -3.362665      2.014469
  C      -6.465553     -5.522341      4.005681
  C      -7.454061     -6.346324      4.609870
  C      -8.779542     -5.931961      4.624357
  C      -9.127225     -4.697175      4.077992
  C      -8.083831     -3.922378      3.568964
  C      -8.339763     -2.555230      3.063564
  O      -9.405202     -1.975745      3.017198
  C      -7.074938     -1.797022      2.600585
  O      -6.362379     -1.105401      3.265956
  Br     -6.876154     -1.970129      0.648586
  N      -6.798309     -4.309043      3.521601
  C      -2.002936     -4.860230      5.866770
  C      -0.737906     -4.792521      6.514848
  C      -0.680080     -4.581154      7.882980
  C      -1.864597     -4.453862      8.610384
  C      -3.057527     -4.500646      7.889457
  C      -4.357763     -4.427484      8.590503
  O      -4.552625     -4.135063      9.751778
  C      -5.574555     -4.774092      7.700194
  O      -6.181047     -4.008516      7.010337
  Br     -6.145504     -6.632271      8.004978
  N      -3.139951     -4.659098      6.555063
  H      -3.363166     -3.287041     -1.214214
  H      -1.893811     -1.248389     -1.162388
  H      -0.912056     -0.481794      0.990156
  H      -7.190138     -7.283059      5.092301
  H      -9.540872     -6.567501      5.078694
  H     -10.154427     -4.334902      4.059899
  H       0.184438     -4.856786      5.941877
  H       0.286996     -4.515198      8.382987
  H      -1.881787     -4.319685      9.691406
  N      -4.185920     -3.147473      4.073875
  N      -4.635676     -2.338531      5.105024
  H      -4.907312     -2.883836      5.940162
  H      -5.450933     -1.774327      4.785045
  H      -3.859650     -1.692340      5.415833
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.361821658496
  N      -3.918663     -4.662886      1.250253
  C      -3.909194     -5.906597      0.489303
  C      -2.767846     -6.757873      1.044318
  N      -2.919335     -6.816802      2.527268
  C      -3.994364     -7.777162      2.900978
  C      -4.718697     -7.274602      4.140150
  N      -5.122279     -5.890852      3.885616
  Mo     -3.630825     -4.650333      3.295363
  N      -2.124248     -5.163451      4.518972
  C      -1.045423     -5.844833      3.795406
  C      -1.641728     -7.126790      3.234787
  H      -0.202224     -6.091070      4.459073
  H      -0.655225     -5.187468      3.003281
  H      -1.864544     -7.804731      4.069523
  H      -0.939881     -7.642220      2.561339
  H      -5.570972     -7.937440      4.325012
  H      -4.066320     -7.318061      5.028032
  H      -4.715159     -7.832272      2.074474
  H      -3.574520     -8.784369      3.048974
  H      -3.750970     -5.717969     -0.584089
  H      -4.882062     -6.405897      0.599656
  H      -1.808724     -6.265689      0.824688
  H      -2.746729     -7.772659      0.612816
  C      -3.010983     -3.684070      0.914255
  C      -2.851685     -2.965229     -0.274159
  C      -2.053601     -1.820271     -0.227863
  C      -1.478944     -1.396369      0.974873
  C      -1.639305     -2.191667      2.115086
  C      -1.135340     -1.880284      3.482310
  O      -0.656619     -2.740663      4.222970
  C      -1.399523     -0.471940      3.931645
  O      -1.402800      0.554818      3.328133
  Br     -1.922310     -0.510367      5.928912
  N      -2.329098     -3.355890      2.043163
  C      -6.452953     -5.529402      4.010475
  C      -7.446039     -6.358803      4.605235
  C      -8.770616     -5.947080      4.634863
  C      -9.117798     -4.704850      4.106027
  C      -8.077128     -3.932104      3.592708
  C      -8.341081     -2.571913      3.072034
  O      -9.399599     -1.979902      3.059813
  C      -7.095380     -1.847497      2.507528
  O      -6.308838     -1.157818      3.083495
  Br     -7.062569     -2.090499      0.548081
  N      -6.790356     -4.315687      3.537154
  C      -1.984187     -4.888528      5.866591
  C      -0.718041     -4.825368      6.509271
  C      -0.660528     -4.630235      7.881214
  C      -1.841381     -4.497016      8.610496
  C      -3.037207     -4.523285      7.889938
  C      -4.332924     -4.393424      8.589444
  O      -4.517153     -4.088798      9.749228
  C      -5.564228     -4.662544      7.693011
  O      -6.114131     -3.854247      7.001088
  Br     -6.270224     -6.463647      8.012806
  N      -3.119979     -4.686327      6.557527
  H      -3.392290     -3.251801     -1.175316
  H      -1.916252     -1.221571     -1.129068
  H      -0.900740     -0.477728      1.026283
  H      -7.177533     -7.304119      5.066979
  H      -9.530518     -6.587041      5.085270
  H     -10.141276     -4.331424      4.092135
  H       0.205367     -4.883345      5.935441
  H       0.307632     -4.575785      8.380821
  H      -1.851050     -4.365662      9.691861
  N      -4.195212     -3.178610      4.109115
  N      -4.670129     -2.301078      5.064017
  H      -5.045355     -2.789787      5.911689
  H      -5.438583     -1.719595      4.665306
  H      -3.886312     -1.675647      5.398601
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13944.368985157580
  N      -3.927305     -4.660712      1.247169
  C      -3.918409     -5.902590      0.482201
  C      -2.776141     -6.753384      1.035411
  N      -2.924649     -6.814399      2.518624
  C      -3.994743     -7.778705      2.893325
  C      -4.716883     -7.281893      4.134857
  N      -5.125796     -5.899668      3.881394
  Mo     -3.631314     -4.654269      3.294485
  N      -2.123612     -5.172726      4.515133
  C      -1.046587     -5.853556      3.790802
  C      -1.645977     -7.130832      3.219561
  H      -0.207221     -6.108808      4.451427
  H      -0.654036     -5.194532      3.001074
  H      -1.868013     -7.816749      4.047938
  H      -0.947436     -7.640152      2.537985
  H      -5.567061     -7.948584      4.321786
  H      -4.060875     -7.320767      5.020217
  H      -4.716456     -7.833326      2.068665
  H      -3.570377     -8.784768      3.037828
  H      -3.764114     -5.710396     -0.591137
  H      -4.890471     -6.402780      0.593020
  H      -1.817939     -6.259840      0.816014
  H      -2.751969     -7.768327      0.603491
  C      -3.014765     -3.679562      0.916241
  C      -2.853733     -2.952751     -0.267768
  C      -2.056682     -1.807903     -0.208893
  C      -1.485347     -1.391367      0.998842
  C      -1.643845     -2.195950      2.131378
  C      -1.146301     -1.903287      3.500802
  O      -0.645924     -2.767846      4.223435
  C      -1.454236     -0.513794      3.983374
  O      -1.514205      0.524495      3.404129
  Br     -1.926985     -0.610245      5.999400
  N      -2.329574     -3.362096      2.046354
  C      -6.455820     -5.541400      4.017618
  C      -7.450674     -6.364966      4.615774
  C      -8.772294     -5.942642      4.650442
  C      -9.117411     -4.698953      4.118669
  C      -8.074167     -3.935253      3.596752
  C      -8.315110     -2.582147      3.048896
  O      -9.365338     -1.974803      3.019388
  C      -7.054544     -1.889925      2.474505
  O      -6.273075     -1.192250      3.051123
  Br     -6.998540     -2.134000      0.520196
  N      -6.792926     -4.327321      3.547432
  C      -1.980410     -4.888173      5.863912
  C      -0.712530     -4.812608      6.500136
  C      -0.648848     -4.607769      7.870045
  C      -1.827548     -4.474151      8.604000
  C      -3.026391     -4.514503      7.889396
  C      -4.317925     -4.377619      8.594751
  O      -4.493396     -4.077300      9.757965
  C      -5.560622     -4.632471      7.713099
  O      -6.106559     -3.827988      7.012107
  Br     -6.292472     -6.415589      8.062846
  N      -3.116018     -4.690448      6.558111
  H      -3.392289     -3.231864     -1.172364
  H      -1.917875     -1.202648     -1.105628
  H      -0.911161     -0.469480      1.059994
  H      -7.188902     -7.313678      5.076880
  H      -9.532378     -6.578043      5.106663
  H     -10.138899     -4.320789      4.107447
  H       0.206415     -4.868199      5.921128
  H       0.321434     -4.542399      8.363986
  H      -1.833434     -4.333141      9.684103
  N      -4.198722     -3.189264      4.110365
  N      -4.673742     -2.284204      5.039166
  H      -5.105993     -2.761770      5.865592
  H      -5.388769     -1.667561      4.591245
  H      -3.878823     -1.688731      5.401374
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.362639738130
  N      -3.937688     -4.661931      1.244259
  C      -3.929137     -5.902862      0.476530
  C      -2.785940     -6.750324      1.031183
  N      -2.931443     -6.811502      2.514745
  C      -3.994713     -7.779135      2.893581
  C      -4.715522     -7.287674      4.136253
  N      -5.130055     -5.907153      3.884209
  Mo     -3.635477     -4.655950      3.296677
  N      -2.120703     -5.173368      4.512752
  C      -1.048215     -5.851469      3.783359
  C      -1.650996     -7.128411      3.208758
  H      -0.208692     -6.110378      4.434871
  H      -0.661211     -5.192625      2.990301
  H      -1.870499     -7.817650      4.034968
  H      -0.957465     -7.635631      2.520253
  H      -5.563831     -7.959329      4.324556
  H      -4.057624     -7.321556      5.020217
  H      -4.717155     -7.835620      2.071479
  H      -3.564748     -8.783497      3.036719
  H      -3.778248     -5.708655     -0.597010
  H      -4.900064     -6.404250      0.587201
  H      -1.829215     -6.254928      0.811520
  H      -2.757329     -7.766639      0.600943
  C      -3.024056     -3.674641      0.916523
  C      -2.865125     -2.945571     -0.268085
  C      -2.072234     -1.799298     -0.203555
  C      -1.502057     -1.383360      1.006483
  C      -1.656001     -2.190658      2.136258
  C      -1.157131     -1.906916      3.499786
  O      -0.648296     -2.769336      4.219005
  C      -1.468608     -0.518137      3.998221
  O      -1.532519      0.525190      3.431829
  Br     -1.918239     -0.624584      6.024649
  N      -2.338308     -3.359165      2.046969
  C      -6.460682     -5.552153      4.022497
  C      -7.459337     -6.368583      4.621442
  C      -8.777991     -5.935783      4.655293
  C      -9.118285     -4.688666      4.121092
  C      -8.069675     -3.935053      3.595779
  C      -8.279401     -2.586700      3.023662
  O      -9.320188     -1.962527      2.970126
  C      -6.997447     -1.928316      2.454881
  O      -6.231876     -1.226342      3.052200
  Br     -6.871773     -2.164776      0.509333
  N      -6.795685     -4.337909      3.550339
  C      -1.976241     -4.886527      5.864084
  C      -0.709673     -4.807805      6.500348
  C      -0.644176     -4.599536      7.869695
  C      -1.824180     -4.463777      8.606849
  C      -3.022724     -4.510188      7.893637
  C      -4.314306     -4.372776      8.600071
  O      -4.485523     -4.070249      9.764829
  C      -5.567100     -4.636399      7.738647
  O      -6.135761     -3.850341      7.033520
  Br     -6.277661     -6.420672      8.119859
  N      -3.112319     -4.691536      6.561852
  H      -3.401948     -3.223987     -1.173937
  H      -1.935145     -1.191946     -1.099411
  H      -0.929711     -0.458653      1.071614
  H      -7.206764     -7.320931      5.084209
  H      -9.539610     -6.567538      5.113628
  H     -10.136519     -4.302990      4.108034
  H       0.206428     -4.862210      5.919869
  H       0.326891     -4.530749      8.361383
  H      -1.829861     -4.319561      9.686369
  N      -4.203674     -3.194567      4.111488
  N      -4.681567     -2.278423      5.035720
  H      -5.125212     -2.776276      5.848996
  H      -5.378441     -1.654945      4.561752
  H      -3.889047     -1.679718      5.399528
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.357125937106
  N      -3.917309     -4.647136      1.263399
  C      -3.914812     -5.886179      0.496367
  C      -2.776830     -6.746884      1.041276
  N      -2.923345     -6.815662      2.525387
  C      -4.002331     -7.775553      2.895285
  C      -4.717465     -7.281534      4.142231
  N      -5.115149     -5.895396      3.897739
  Mo     -3.619114     -4.652707      3.313597
  N      -2.113280     -5.183075      4.527086
  C      -1.041053     -5.864401      3.791849
  C      -1.643209     -7.138847      3.221298
  H      -0.194660     -6.121548      4.448210
  H      -0.650037     -5.201939      3.004680
  H      -1.863747     -7.824482      4.049822
  H      -0.947286     -7.647862      2.537565
  H      -5.573212     -7.939430      4.329806
  H      -4.059954     -7.332479      5.026538
  H      -4.727957     -7.819117      2.071566
  H      -3.585172     -8.785403      3.030977
  H      -3.760079     -5.691867     -0.576630
  H      -4.889980     -6.381111      0.606336
  H      -1.816090     -6.258382      0.821150
  H      -2.760368     -7.759504      0.604817
  C      -3.005696     -3.671440      0.933139
  C      -2.843795     -2.947482     -0.252935
  C      -2.040280     -1.808082     -0.203738
  C      -1.462451     -1.392431      0.999391
  C      -1.622844     -2.190945      2.136657
  C      -1.110021     -1.873332      3.497015
  O      -0.623675     -2.725238      4.241249
  C      -1.370176     -0.461773      3.929377
  O      -1.378014      0.554865      3.307253
  Br     -1.915549     -0.461343      5.915013
  N      -2.317878     -3.355108      2.060086
  C      -6.443096     -5.528608      4.035225
  C      -7.426906     -6.359376      4.639603
  C      -8.751046     -5.946386      4.682210
  C      -9.108196     -4.712558      4.143078
  C      -8.076017     -3.937041      3.613617
  C      -8.373657     -2.595826      3.058034
  O      -9.446783     -2.030419      3.043400
  C      -7.167651     -1.867433      2.421103
  O      -6.439939     -1.067019      2.928875
  Br     -7.188440     -2.195425      0.479269
  N      -6.783169     -4.311502      3.560257
  C      -1.971247     -4.912838      5.872294
  C      -0.708096     -4.857687      6.522557
  C      -0.656178     -4.654332      7.894048
  C      -1.842944     -4.497997      8.613035
  C      -3.029535     -4.520185      7.879352
  C      -4.341022     -4.355361      8.537224
  O      -4.559021     -4.040122      9.688655
  C      -5.542568     -4.585370      7.587388
  O      -6.003965     -3.780187      6.830564
  Br     -6.320509     -6.365882      7.856138
  N      -3.107367     -4.705113      6.553293
  H      -3.387299     -3.226314     -1.154923
  H      -1.901277     -1.203328     -1.100871
  H      -0.883229     -0.474706      1.051390
  H      -7.155439     -7.305215      5.099060
  H      -9.505652     -6.587315      5.140395
  H     -10.136462     -4.352183      4.129361
  H       0.218064     -4.926039      5.953390
  H       0.309105     -4.603488      8.399507
  H      -1.863810     -4.348641      9.692035
  N      -4.184364     -3.195431      4.149889
  N      -4.665892     -2.341010      5.137532
  H      -5.060077     -2.855510      5.953566
  H      -5.420088     -1.735167      4.745219
  H      -3.878136     -1.742302      5.518052
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.361075078015
  N      -3.927100     -4.638721      1.262739
  C      -3.925716     -5.877426      0.494055
  C      -2.788712     -6.739038      1.042113
  N      -2.933706     -6.808591      2.525893
  C      -4.013097     -7.766219      2.897193
  C      -4.730010     -7.270940      4.143149
  N      -5.125961     -5.884191      3.898097
  Mo     -3.626712     -4.644534      3.314152
  N      -2.114743     -5.176107      4.522613
  C      -1.044606     -5.860682      3.791115
  C      -1.653168     -7.134247      3.221611
  H      -0.200089     -6.119417      4.449124
  H      -0.653847     -5.202479      2.999824
  H      -1.876049     -7.817941      4.051278
  H      -0.961110     -7.648283      2.537215
  H      -5.586489     -7.929699      4.326695
  H      -4.074964     -7.321892      5.028986
  H      -4.737718     -7.809704      2.073101
  H      -3.597575     -8.776672      3.034998
  H      -3.770507     -5.682526     -0.578680
  H      -4.901616     -6.371308      0.602500
  H      -1.827344     -6.251146      0.822609
  H      -2.772202     -7.751901      0.605515
  C      -3.015329     -3.661919      0.932712
  C      -2.852350     -2.939062     -0.254279
  C      -2.047376     -1.800807     -0.206365
  C      -1.468399     -1.384954      0.996261
  C      -1.628903     -2.182715      2.134210
  C      -1.114747     -1.867178      3.492467
  O      -0.620671     -2.716041      4.235766
  C      -1.380142     -0.455762      3.935573
  O      -1.384493      0.568429      3.328160
  Br     -1.915965     -0.475239      5.931941
  N      -2.325806     -3.346378      2.060272
  C      -6.452234     -5.513119      4.030484
  C      -7.446563     -6.332665      4.633959
  C      -8.766653     -5.907136      4.675526
  C      -9.112940     -4.671961      4.130045
  C      -8.073232     -3.914250      3.591802
  C      -8.344310     -2.587915      2.990028
  O      -9.406829     -2.004689      2.944373
  C      -7.115902     -1.902432      2.345897
  O      -6.385346     -1.096631      2.842466
  Br     -7.073228     -2.309550      0.421463
  N      -6.785380     -4.299806      3.546445
  C      -1.969893     -4.902685      5.869493
  C      -0.705543     -4.841357      6.513413
  C      -0.648492     -4.628515      7.883386
  C      -1.831563     -4.476691      8.610533
  C      -3.025493     -4.518568      7.888967
  C      -4.326551     -4.391860      8.580040
  O      -4.514930     -4.088047      9.740398
  C      -5.554417     -4.778475      7.721984
  O      -6.180250     -4.050051      7.005885
  Br     -6.157151     -6.585804      8.175972
  N      -3.105129     -4.703354      6.560484
  H      -3.396747     -3.218567     -1.155405
  H      -1.908876     -1.199436     -1.105850
  H      -0.886476     -0.468981      1.050758
  H      -7.185182     -7.281742      5.093108
  H      -9.526288     -6.540204      5.136281
  H     -10.136122     -4.297952      4.109309
  H       0.217766     -4.905487      5.938877
  H       0.319511     -4.570098      8.382755
  H      -1.843790     -4.331638      9.690089
  N      -4.183160     -3.185394      4.146999
  N      -4.658024     -2.291429      5.095516
  H      -5.094936     -2.788052      5.916765
  H      -5.380819     -1.674897      4.663747
  H      -3.862337     -1.701397      5.467076
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.360371750972
  N      -3.954844     -4.659284      1.247472
  C      -3.944332     -5.898766      0.477011
  C      -2.797052     -6.742714      1.028110
  N      -2.937465     -6.807613      2.512042
  C      -3.996719     -7.778715      2.892018
  C      -4.716005     -7.293852      4.137846
  N      -5.134133     -5.913267      3.891964
  Mo     -3.644704     -4.655295      3.302383
  N      -2.118156     -5.169468      4.506694
  C      -1.049011     -5.843127      3.771556
  C      -1.653304     -7.121844      3.200160
  H      -0.205540     -6.100653      4.416623
  H      -0.669332     -5.184816      2.974154
  H      -1.869162     -7.810018      4.028320
  H      -0.963513     -7.629128      2.508056
  H      -5.563102     -7.967703      4.326150
  H      -4.056038     -7.328688      5.020257
  H      -4.720654     -7.834166      2.071880
  H      -3.562581     -8.782057      3.030837
  H      -3.797153     -5.702020     -0.596594
  H      -4.913484     -6.403521      0.587731
  H      -1.842673     -6.243493      0.806734
  H      -2.764384     -7.758837      0.597196
  C      -3.046708     -3.665415      0.919942
  C      -2.893664     -2.938177     -0.266805
  C      -2.104077     -1.788893     -0.201898
  C      -1.532201     -1.371589      1.008836
  C      -1.681352     -2.180450      2.138444
  C      -1.175391     -1.911161      3.500103
  O      -0.679546     -2.783519      4.215876
  C      -1.461590     -0.518651      4.014032
  O      -1.465669      0.537203      3.469514
  Br     -1.951593     -0.639566      6.031323
  N      -2.361149     -3.348403      2.048392
  C      -6.463274     -5.558434      4.029729
  C      -7.467133     -6.367157      4.630211
  C      -8.783447     -5.924171      4.659912
  C      -9.115973     -4.677665      4.116515
  C      -8.059427     -3.935929      3.590507
  C      -8.230753     -2.591552      3.003374
  O      -9.250077     -1.933437      2.937813
  C      -6.913107     -1.970312      2.477824
  O      -6.159784     -1.284332      3.109504
  Br     -6.636730     -2.317599      0.565272
  N      -6.791491     -4.347118      3.548759
  C      -1.973767     -4.887196      5.858737
  C      -0.709309     -4.810614      6.498963
  C      -0.646628     -4.594928      7.867032
  C      -1.827328     -4.451131      8.602551
  C      -3.025428     -4.502170      7.889223
  C      -4.316536     -4.372895      8.599041
  O      -4.484191     -4.056134      9.760845
  C      -5.576289     -4.639980      7.750903
  O      -6.152699     -3.865488      7.039172
  Br     -6.252341     -6.442889      8.108953
  N      -3.110948     -4.693767      6.556915
  H      -3.431931     -3.218618     -1.171185
  H      -1.970955     -1.180057     -1.097344
  H      -0.960059     -0.446348      1.073693
  H      -7.222610     -7.320286      5.096616
  H      -9.549061     -6.549627      5.120271
  H     -10.130867     -4.283827      4.099141
  H       0.207251     -4.869653      5.920358
  H       0.323596     -4.526820      8.360215
  H      -1.833738     -4.301614      9.681290
  N      -4.216301     -3.196792      4.118046
  N      -4.698362     -2.269937      5.023664
  H      -5.149773     -2.762183      5.833206
  H      -5.390989     -1.656898      4.535781
  H      -3.907988     -1.660899      5.373816
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.362847831577
  N      -3.944947     -4.643076      1.257174
  C      -3.941083     -5.880197      0.484448
  C      -2.800472     -6.735351      1.032506
  N      -2.939840     -6.803949      2.516875
  C      -4.006430     -7.770946      2.893732
  C      -4.720604     -7.285422      4.143127
  N      -5.129269     -5.902522      3.898515
  Mo     -3.632782     -4.651125      3.313339
  N      -2.109656     -5.180925      4.515290
  C      -1.044098     -5.861235      3.778940
  C      -1.656125     -7.132373      3.200916
  H      -0.200964     -6.128368      4.425865
  H      -0.658498     -5.202434      2.985078
  H      -1.875274     -7.823965      4.025112
  H      -0.970187     -7.639327      2.504996
  H      -5.572153     -7.952384      4.331885
  H      -4.059293     -7.325961      5.024539
  H      -4.732834     -7.818353      2.073718
  H      -3.579016     -8.777466      3.027962
  H      -3.792157     -5.681569     -0.588542
  H      -4.914378     -6.378042      0.593544
  H      -1.842320     -6.242778      0.811684
  H      -2.775052     -7.750080      0.598707
  C      -3.034332     -3.655144      0.932365
  C      -2.874450     -2.926844     -0.253071
  C      -2.079846     -1.782039     -0.189814
  C      -1.506789     -1.368733      1.019514
  C      -1.658076     -2.178110      2.148724
  C      -1.140648     -1.897531      3.505368
  O      -0.629007     -2.758296      4.222969
  C      -1.441717     -0.506881      4.008559
  O      -1.463663      0.543256      3.451357
  Br     -1.909481     -0.611305      6.028743
  N      -2.343936     -3.345778      2.059810
  C      -6.456630     -5.540423      4.038206
  C      -7.453478     -6.348211      4.649538
  C      -8.768319     -5.904773      4.696172
  C      -9.109568     -4.667245      4.143941
  C      -8.065718     -3.927692      3.588448
  C      -8.293212     -2.611795      2.948628
  O      -9.340546     -2.002317      2.871856
  C      -7.029609     -1.968980      2.327171
  O      -6.311498     -1.175685      2.866003
  Br     -6.884603     -2.350540      0.409451
  N      -6.788175     -4.329802      3.549104
  C      -1.962924     -4.900246      5.864968
  C      -0.698747     -4.828090      6.506729
  C      -0.637043     -4.608901      7.874626
  C      -1.818976     -4.456978      8.606652
  C      -3.014529     -4.509964      7.889746
  C      -4.312389     -4.379792      8.585633
  O      -4.493732     -4.061758      9.744915
  C      -5.559251     -4.663674      7.721478
  O      -6.148478     -3.892384      7.018575
  Br     -6.231458     -6.466598      8.092759
  N      -3.099315     -4.706822      6.561020
  H      -3.413227     -3.204229     -1.158060
  H      -1.942580     -1.173759     -1.085009
  H      -0.932532     -0.445995      1.084107
  H      -7.203977     -7.301587      5.111229
  H      -9.527819     -6.527555      5.170414
  H     -10.127825     -4.281172      4.131494
  H       0.219557     -4.892139      5.928596
  H       0.332603     -4.542788      8.369437
  H      -1.828677     -4.304980      9.685092
  N      -4.193390     -3.197342      4.145704
  N      -4.670766     -2.294660      5.088389
  H      -5.119356     -2.813991      5.883806
  H      -5.363392     -1.661845      4.627539
  H      -3.875770     -1.706158      5.463388
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.362108934847
  N      -3.932241     -4.649722      1.263664
  C      -3.922803     -5.887830      0.495115
  C      -2.781176     -6.742917      1.041742
  N      -2.927619     -6.813457      2.525671
  C      -4.003551     -7.777629      2.893402
  C      -4.724511     -7.288051      4.138948
  N      -5.123964     -5.902304      3.895632
  Mo     -3.629676     -4.654436      3.315465
  N      -2.113269     -5.177486      4.520278
  C      -1.041677     -5.859043      3.787559
  C      -1.645816     -7.134947      3.220122
  H      -0.196405     -6.115881      4.444895
  H      -0.651632     -5.200056      2.996808
  H      -1.866670     -7.817811      4.050962
  H      -0.952627     -7.646695      2.535654
  H      -5.580431     -7.947733      4.321319
  H      -4.070161     -7.339043      5.025643
  H      -4.726439     -7.822419      2.067846
  H      -3.582015     -8.785761      3.029066
  H      -3.768120     -5.691749     -0.577557
  H      -4.895782     -6.387829      0.602355
  H      -1.822790     -6.249046      0.822603
  H      -2.757587     -7.755742      0.605787
  C      -3.026914     -3.667162      0.934454
  C      -2.866719     -2.945739     -0.253368
  C      -2.064858     -1.804413     -0.204561
  C      -1.483899     -1.388988      0.997567
  C      -1.639514     -2.188453      2.135282
  C      -1.098479     -1.890146      3.488214
  O      -0.590160     -2.749804      4.208604
  C      -1.332737     -0.479465      3.944125
  O      -1.325454      0.549354      3.343657
  Br     -1.776504     -0.492435      5.961679
  N      -2.337952     -3.350566      2.060165
  C      -6.450961     -5.535998      4.023716
  C      -7.442393     -6.363768      4.619943
  C      -8.764723     -5.943630      4.655150
  C      -9.112623     -4.706581      4.116595
  C      -8.073465     -3.938429      3.590004
  C      -8.345362     -2.592599      3.036726
  O      -9.399974     -1.992548      3.045130
  C      -7.108525     -1.866231      2.462494
  O      -6.362430     -1.126142      3.031265
  Br     -7.020159     -2.184619      0.520119
  N      -6.783651     -4.320365      3.541788
  C      -1.972023     -4.902381      5.865992
  C      -0.709997     -4.832223      6.516168
  C      -0.659610     -4.604599      7.883538
  C      -1.845738     -4.446484      8.602069
  C      -3.035195     -4.502098      7.874172
  C      -4.342091     -4.359054      8.545895
  O      -4.549851     -4.032168      9.696319
  C      -5.554269     -4.714486      7.654035
  O      -6.130629     -3.966492      6.916361
  Br     -6.244414     -6.491406      8.106748
  N      -3.110120     -4.707273      6.549271
  H      -3.411348     -3.225906     -1.154085
  H      -1.926962     -1.200499     -1.102406
  H      -0.900060     -0.473873      1.048498
  H      -7.178791     -7.313323      5.076048
  H      -9.524036     -6.580440      5.111384
  H     -10.137007     -4.335429      4.104860
  H       0.215959     -4.900126      5.946728
  H       0.305597     -4.537390      8.387112
  H      -1.864455     -4.281912      9.678881
  N      -4.206208     -3.201881      4.146934
  N      -4.703304     -2.301369      5.075894
  H      -5.190993     -2.770844      5.872142
  H      -5.395222     -1.669981      4.618591
  H      -3.909543     -1.728171      5.482804
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.361620385258
  N      -3.935058     -4.650831      1.268667
  C      -3.929383     -5.885553      0.493246
  C      -2.787196     -6.743280      1.035155
  N      -2.928384     -6.819492      2.518903
  C      -4.002472     -7.783025      2.888466
  C      -4.718694     -7.296455      4.137456
  N      -5.117825     -5.909459      3.899257
  Mo     -3.621858     -4.660283      3.319745
  N      -2.097326     -5.190780      4.513096
  C      -1.031616     -5.875654      3.778715
  C      -1.645261     -7.147307      3.207630
  H      -0.189546     -6.140487      4.433373
  H      -0.640076     -5.218730      2.986607
  H      -1.866939     -7.832258      4.036740
  H      -0.958354     -7.660785      2.517783
  H      -5.575053     -7.957095      4.318942
  H      -4.061878     -7.349783      5.021856
  H      -4.727389     -7.824705      2.065666
  H      -3.580948     -8.791937      3.020528
  H      -3.778378     -5.684223     -0.578938
  H      -4.902409     -6.385204      0.600282
  H      -1.829131     -6.249111      0.815610
  H      -2.764507     -7.754970      0.595554
  C      -3.028496     -3.663912      0.941520
  C      -2.870351     -2.937356     -0.243762
  C      -2.070732     -1.793940     -0.186610
  C      -1.494428     -1.380366      1.019821
  C      -1.648070     -2.187235      2.151940
  C      -1.132438     -1.903066      3.514151
  O      -0.632695     -2.770477      4.231942
  C      -1.460890     -0.525201      4.020887
  O      -1.529074      0.521310      3.458642
  Br     -2.137596     -0.687772      5.973532
  N      -2.338775     -3.351133      2.068247
  C      -6.443256     -5.541396      4.029565
  C      -7.443738     -6.358544      4.625814
  C      -8.760495     -5.921006      4.666145
  C      -9.096375     -4.677766      4.129422
  C      -8.049146     -3.926508      3.595956
  C      -8.282631     -2.580831      3.028323
  O      -9.324088     -1.957173      3.008760
  C      -7.027392     -1.914843      2.419577
  O      -6.262695     -1.175941      2.967891
  Br     -6.990362     -2.214326      0.474978
  N      -6.768487     -4.325884      3.547608
  C      -1.952338     -4.913593      5.860269
  C      -0.688734     -4.841486      6.505542
  C      -0.632464     -4.612120      7.871932
  C      -1.814335     -4.446070      8.595374
  C      -3.007575     -4.498777      7.873063
  C      -4.307367     -4.322554      8.549625
  O      -4.502218     -3.990509      9.701480
  C      -5.536488     -4.639161      7.669917
  O      -6.092147     -3.883188      6.922469
  Br     -6.258696     -6.403863      8.114428
  N      -3.090068     -4.716320      6.548817
  H      -3.415454     -3.213177     -1.145403
  H      -1.935083     -1.185917     -1.082036
  H      -0.917722     -0.460307      1.080520
  H      -7.191715     -7.314031      5.077761
  H      -9.524579     -6.548904      5.126430
  H     -10.114221     -4.289481      4.122827
  H       0.233417     -4.911916      5.931892
  H       0.335191     -4.546171      8.370829
  H      -1.826019     -4.273831      9.670944
  N      -4.200981     -3.213459      4.153108
  N      -4.698438     -2.286256      5.055973
  H      -5.196617     -2.747577      5.856121
  H      -5.380981     -1.662006      4.569801
  H      -3.907208     -1.700679      5.445310
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.359228338924
  N      -3.964075     -4.647359      1.269383
  C      -3.941279     -5.880674      0.490872
  C      -2.790058     -6.728397      1.034196
  N      -2.930330     -6.808222      2.517063
  C      -3.992701     -7.786796      2.885209
  C      -4.715020     -7.312791      4.136027
  N      -5.124167     -5.931295      3.897734
  Mo     -3.641692     -4.661008      3.318774
  N      -2.109766     -5.185082      4.518412
  C      -1.039711     -5.865055      3.783024
  C      -1.647738     -7.133825      3.204726
  H      -0.197543     -6.137456      4.431773
  H      -0.648986     -5.201354      2.993723
  H      -1.868815     -7.823346      4.029886
  H      -0.959163     -7.640042      2.512395
  H      -5.566395     -7.980672      4.317836
  H      -4.055640     -7.361258      5.018064
  H      -4.718454     -7.832553      2.063366
  H      -3.560073     -8.791896      3.014591
  H      -3.789519     -5.677100     -0.579815
  H      -4.907042     -6.391724      0.593722
  H      -1.833774     -6.226285      0.819735
  H      -2.756189     -7.739362      0.591641
  C      -3.073468     -3.643433      0.943122
  C      -2.934031     -2.903501     -0.236690
  C      -2.153631     -1.750849     -0.174731
  C      -1.560283     -1.345159      1.027826
  C      -1.682230     -2.168477      2.151529
  C      -1.094183     -1.912970      3.489749
  O      -0.526459     -2.791289      4.147340
  C      -1.364113     -0.542950      4.034606
  O      -1.493946      0.500550      3.472033
  Br     -1.660994     -0.707723      6.090159
  N      -2.372671     -3.332666      2.065129
  C      -6.451058     -5.566600      4.025167
  C      -7.456041     -6.363576      4.629757
  C      -8.766587     -5.906767      4.672994
  C      -9.090811     -4.662921      4.125064
  C      -8.039173     -3.940155      3.571730
  C      -8.235127     -2.601567      2.975512
  O      -9.266470     -1.951491      2.949789
  C      -6.951617     -1.984508      2.370996
  O      -6.163645     -1.265089      2.932748
  Br     -6.877861     -2.288807      0.443609
  N      -6.767908     -4.358932      3.524367
  C      -1.969290     -4.907741      5.866939
  C      -0.700513     -4.831853      6.516853
  C      -0.641187     -4.589414      7.886666
  C      -1.829496     -4.411287      8.611490
  C      -3.027939     -4.470445      7.885341
  C      -4.339657     -4.290288      8.552995
  O      -4.534942     -3.956551      9.705081
  C      -5.583056     -4.620599      7.678581
  O      -6.176206     -3.891654      6.942822
  Br     -6.267760     -6.387429      8.123156
  N      -3.117037     -4.709166      6.557802
  H      -3.482385     -3.177410     -1.136792
  H      -2.037694     -1.133101     -1.066677
  H      -0.983277     -0.425136      1.089356
  H      -7.213791     -7.317787      5.094315
  H      -9.533729     -6.518317      5.146245
  H     -10.101932     -4.258820      4.122976
  H       0.229202     -4.902104      5.943058
  H       0.332152     -4.518465      8.385623
  H      -1.841184     -4.227890      9.686629
  N      -4.233052     -3.226447      4.150000
  N      -4.733347     -2.345908      5.065452
  H      -5.177148     -2.838548      5.835108
  H      -5.421783     -1.782152      4.586204
  H      -3.979239     -1.735180      5.462318
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.357988347634
  N      -3.958122     -4.649515      1.276578
  C      -3.940354     -5.881623      0.501128
  C      -2.793109     -6.731007      1.038086
  N      -2.934702     -6.808379      2.520471
  C      -3.995696     -7.790739      2.886129
  C      -4.715990     -7.318764      4.137898
  N      -5.125268     -5.937158      3.899405
  Mo     -3.640092     -4.665230      3.323136
  N      -2.112885     -5.187670      4.528007
  C      -1.045787     -5.863565      3.786029
  C      -1.651070     -7.132926      3.206014
  H      -0.203850     -6.131911      4.426960
  H      -0.660544     -5.198166      3.003015
  H      -1.868464     -7.825172      4.029155
  H      -0.960526     -7.633367      2.511923
  H      -5.567309     -7.985043      4.324381
  H      -4.053858     -7.366523      5.018998
  H      -4.721782     -7.836048      2.063442
  H      -3.561263     -8.795456      3.013026
  H      -3.790606     -5.677522     -0.569629
  H      -4.906550     -6.390148      0.606676
  H      -1.838117     -6.231697      0.822274
  H      -2.762849     -7.740604      0.595830
  C      -3.068546     -3.650766      0.951144
  C      -2.929137     -2.909174     -0.226651
  C      -2.152787     -1.755194     -0.160926
  C      -1.563951     -1.348711      1.042735
  C      -1.685587     -2.173926      2.163050
  C      -1.104909     -1.909365      3.501838
  O      -0.533077     -2.778480      4.152333
  C      -1.380782     -0.544196      4.027255
  O      -1.522938      0.470989      3.458518
  Br     -1.552885     -0.627922      6.073753
  N      -2.372134     -3.339711      2.072451
  C      -6.451654     -5.571781      4.023647
  C      -7.460186     -6.370695      4.621906
  C      -8.771585     -5.913688      4.652950
  C      -9.091367     -4.671501      4.104252
  C      -8.034629     -3.941641      3.560483
  C      -8.236816     -2.597755      2.977259
  O      -9.269535     -1.943092      2.951084
  C      -6.967050     -1.987313      2.382680
  O      -6.194115     -1.280159      2.939499
  Br     -6.885136     -2.301602      0.457857
  N      -6.759436     -4.358821      3.522239
  C      -1.971192     -4.914781      5.874885
  C      -0.721329     -4.835708      6.516186
  C      -0.663236     -4.591469      7.878484
  C      -1.830953     -4.413201      8.605286
  C      -3.011056     -4.472793      7.891130
  C      -4.306753     -4.307062      8.564741
  O      -4.499907     -3.970188      9.712600
  C      -5.549763     -4.636860      7.674288
  O      -6.143039     -3.896882      6.923372
  Br     -6.233878     -6.432129      8.107269
  N      -3.104438     -4.713521      6.569932
  H      -3.474470     -3.182001     -1.128428
  H      -2.037258     -1.133638     -1.049620
  H      -0.993965     -0.423351      1.105029
  H      -7.223835     -7.324197      5.088464
  H      -9.545403     -6.525827      5.118818
  H     -10.106871     -4.277882      4.097566
  H       0.190424     -4.908443      5.940597
  H       0.292601     -4.521463      8.368556
  H      -1.844314     -4.227427      9.675871
  N      -4.229355     -3.230003      4.164877
  N      -4.728448     -2.306797      5.053267
  H      -5.242060     -2.782939      5.873869
  H      -5.417554     -1.639688      4.531757
  H      -3.911642     -1.755138      5.428592
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.352663776413
  N      -3.937362     -4.661333      1.265901
  C      -3.929505     -5.894567      0.489619
  C      -2.793962     -6.753757      1.034025
  N      -2.941271     -6.827924      2.517496
  C      -4.011060     -7.799243      2.884597
  C      -4.725876     -7.316932      4.135621
  N      -5.126517     -5.930966      3.896962
  Mo     -3.627430     -4.674484      3.320481
  N      -2.104326     -5.196288      4.514525
  C      -1.041044     -5.886093      3.779821
  C      -1.656924     -7.158098      3.207853
  H      -0.195829     -6.157320      4.433194
  H      -0.648863     -5.228569      2.988427
  H      -1.879962     -7.842934      4.035773
  H      -0.968256     -7.671053      2.519396
  H      -5.582517     -7.977303      4.321616
  H      -4.065117     -7.367127      5.018996
  H      -4.736017     -7.842825      2.062276
  H      -3.582636     -8.805119      3.013661
  H      -3.773015     -5.691107     -0.583306
  H      -4.906278     -6.393365      0.590929
  H      -1.835339     -6.261132      0.818897
  H      -2.768680     -7.765179      0.596569
  C      -3.038053     -3.671225      0.942463
  C      -2.886722     -2.934047     -0.240783
  C      -2.098687     -1.781713     -0.172787
  C      -1.520148     -1.375675      1.035646
  C      -1.658564     -2.198828      2.161346
  C      -1.112507     -1.933026      3.518267
  O      -0.559072     -2.812945      4.190185
  C      -1.452490     -0.542504      4.058566
  O      -1.614190      0.555375      3.473955
  Br     -1.821125     -0.647005      6.094619
  N      -2.347533     -3.364837      2.068285
  C      -6.449044     -5.564879      4.022460
  C      -7.452033     -6.385120      4.610471
  C      -8.767606     -5.941805      4.651434
  C      -9.103229     -4.696135      4.122254
  C      -8.053708     -3.939805      3.586011
  C      -8.284113     -2.587984      3.014045
  O      -9.308360     -1.981491      2.988793
  C      -7.034208     -1.883574      2.416446
  O      -6.282317     -1.129243      3.003451
  Br     -6.942197     -2.146151      0.457634
  N      -6.769915     -4.342802      3.536569
  C      -1.962385     -4.912179      5.865502
  C      -0.689288     -4.825544      6.516470
  C      -0.629695     -4.577256      7.878501
  C      -1.815980     -4.400764      8.592398
  C      -3.010921     -4.471914      7.866282
  C      -4.313007     -4.311364      8.546384
  O      -4.524516     -3.959473      9.697288
  C      -5.527441     -4.642880      7.661133
  O      -6.083890     -3.895487      6.921050
  Br     -6.204158     -6.431418      8.068845
  N      -3.102324     -4.718726      6.545696
  H      -3.429012     -3.206461     -1.147379
  H      -1.969269     -1.160763     -1.064021
  H      -0.950881     -0.451463      1.098818
  H      -7.207394     -7.345694      5.058063
  H      -9.533902     -6.571720      5.107994
  H     -10.124363     -4.313730      4.120885
  H       0.235901     -4.897100      5.947988
  H       0.344869     -4.499652      8.383916
  H      -1.831465     -4.212037      9.667928
  N      -4.202065     -3.222823      4.160631
  N      -4.695096     -2.265024      5.047129
  H      -5.232629     -2.711971      5.887587
  H      -5.369149     -1.565181      4.534353
  H      -3.883060     -1.727363      5.419575
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.360237839877
  N      -3.936714     -4.651076      1.257519
  C      -3.931883     -5.885065      0.477159
  C      -2.793375     -6.747797      1.022502
  N      -2.937722     -6.827093      2.507304
  C      -4.007407     -7.796875      2.872093
  C      -4.721316     -7.317136      4.123285
  N      -5.120992     -5.928907      3.886551
  Mo     -3.622429     -4.670686      3.315219
  N      -2.100168     -5.202090      4.508007
  C      -1.034655     -5.887591      3.774902
  C      -1.652320     -7.160507      3.196383
  H      -0.189244     -6.157951      4.432714
  H      -0.639652     -5.229189      2.981909
  H      -1.878520     -7.850687      4.022997
  H      -0.962623     -7.672718      2.503970
  H      -5.578712     -7.978593      4.308163
  H      -4.061653     -7.367656      5.007417
  H      -4.731414     -7.837572      2.050327
  H      -3.577562     -8.802779      2.997435
  H      -3.778296     -5.678616     -0.596688
  H      -4.910561     -6.383164      0.578080
  H      -1.833562     -6.254292      0.805015
  H      -2.769051     -7.759950      0.583550
  C      -3.029560     -3.658042      0.940359
  C      -2.870654     -2.922072     -0.242687
  C      -2.072533     -1.775765     -0.170083
  C      -1.498730     -1.373613      1.042895
  C      -1.653295     -2.194036      2.166237
  C      -1.139272     -1.940072      3.536604
  O      -0.626767     -2.815709      4.234188
  C      -1.470637     -0.558569      4.072263
  O      -1.567430      0.476946      3.518077
  Br     -1.950183     -0.667199      6.050531
  N      -2.343062     -3.358427      2.071074
  C      -6.445623     -5.562704      4.017483
  C      -7.443923     -6.380206      4.621323
  C      -8.759449     -5.933420      4.681760
  C      -9.101183     -4.686904      4.155439
  C      -8.058788     -3.940265      3.602067
  C      -8.296949     -2.599976      3.017501
  O      -9.332687     -1.979421      2.999679
  C      -7.039807     -1.919997      2.387521
  O      -6.284294     -1.160405      2.947683
  Br     -6.976386     -2.223533      0.450649
  N      -6.778780     -4.348936      3.533213
  C      -1.959737     -4.918034      5.857352
  C      -0.681002     -4.833842      6.507219
  C      -0.619394     -4.579094      7.870774
  C      -1.815815     -4.393122      8.591152
  C      -3.020477     -4.465592      7.864054
  C      -4.326153     -4.288197      8.540526
  O      -4.529204     -3.937406      9.685857
  C      -5.548359     -4.598229      7.669792
  O      -6.101412     -3.836966      6.942253
  Br     -6.254669     -6.370640      8.085918
  N      -3.104866     -4.718845      6.544795
  H      -3.410752     -3.192031     -1.150557
  H      -1.934722     -1.156230     -1.058825
  H      -0.927046     -0.450471      1.113167
  H      -7.191156     -7.337393      5.069510
  H      -9.519002     -6.559399      5.150957
  H     -10.119572     -4.296795      4.164449
  H       0.249825     -4.912790      5.933732
  H       0.363478     -4.501976      8.372710
  H      -1.831301     -4.196742      9.665977
  N      -4.193431     -3.223706      4.154691
  N      -4.688545     -2.276863      5.059931
  H      -5.185966     -2.736402      5.840882
  H      -5.328087     -1.648585      4.595127
  H      -3.917540     -1.706461      5.464644
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356202354033
  N      -3.949136     -4.644873      1.277207
  C      -3.934419     -5.876127      0.495203
  C      -2.790223     -6.734076      1.034166
  N      -2.933113     -6.818049      2.517076
  C      -3.999106     -7.791588      2.881543
  C      -4.717626     -7.317180      4.133623
  N      -5.123128     -5.932861      3.900890
  Mo     -3.634642     -4.668861      3.325869
  N      -2.102720     -5.198764      4.516078
  C      -1.038256     -5.882458      3.779367
  C      -1.652197     -7.147936      3.202003
  H      -0.201675     -6.149198      4.428493
  H      -0.646506     -5.223568      2.992602
  H      -1.873282     -7.835455      4.027118
  H      -0.967821     -7.656598      2.508323
  H      -5.568887     -7.982130      4.316519
  H      -4.058430     -7.368280      5.014212
  H      -4.723933     -7.833481      2.060672
  H      -3.567714     -8.796530      3.006067
  H      -3.781205     -5.667879     -0.573137
  H      -4.902214     -6.380776      0.596496
  H      -1.833170     -6.236124      0.819069
  H      -2.762848     -7.743414      0.589952
  C      -3.049557     -3.649964      0.950811
  C      -2.893206     -2.920415     -0.228365
  C      -2.100985     -1.775672     -0.166228
  C      -1.521346     -1.366662      1.037265
  C      -1.664103     -2.177926      2.162594
  C      -1.115665     -1.902749      3.506968
  O      -0.574102     -2.759350      4.193148
  C      -1.434706     -0.527987      4.017819
  O      -1.571571      0.504600      3.427708
  Br     -1.785774     -0.650665      6.062993
  N      -2.357001     -3.343321      2.077255
  C      -6.448794     -5.561854      4.029701
  C      -7.457590     -6.363824      4.630374
  C      -8.766622     -5.907117      4.673858
  C      -9.087268     -4.658299      4.135583
  C      -8.033929     -3.925701      3.593250
  C      -8.255251     -2.588184      3.011281
  O      -9.319637     -1.932961      2.964919
  C      -6.981730     -1.957747      2.425790
  O      -6.242389     -1.249358      2.979441
  Br     -6.870230     -2.250321      0.490573
  N      -6.762558     -4.347118      3.538236
  C      -1.965591     -4.916962      5.855408
  C      -0.722564     -4.826469      6.494566
  C      -0.665337     -4.571161      7.856208
  C      -1.836828     -4.390521      8.585605
  C      -3.016039     -4.463086      7.871133
  C      -4.319430     -4.302473      8.543301
  O      -4.516847     -3.951883      9.681491
  C      -5.552894     -4.640393      7.662734
  O      -6.170240     -3.906398      6.892660
  Br     -6.210795     -6.434568      8.104613
  N      -3.101988     -4.719055      6.549855
  H      -3.432781     -3.196615     -1.130492
  H      -1.968955     -1.164522     -1.056562
  H      -0.945468     -0.444842      1.099089
  H      -7.218771     -7.320780      5.087200
  H      -9.536991     -6.524005      5.139127
  H     -10.099363     -4.258207      4.132044
  H       0.185845     -4.900225      5.916239
  H       0.288127     -4.494714      8.342374
  H      -1.853268     -4.197587      9.655649
  N      -4.214564     -3.241717      4.165435
  N      -4.707950     -2.338615      5.070111
  H      -5.178604     -2.838227      5.852453
  H      -5.387470     -1.722787      4.574213
  H      -3.899698     -1.741512      5.476842
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356188354537
  N      -3.941702     -4.654768      1.268058
  C      -3.930091     -5.884855      0.489274
  C      -2.789743     -6.739974      1.038654
  N      -2.940054     -6.813071      2.521933
  C      -4.006816     -7.789775      2.885066
  C      -4.729199     -7.311143      4.134634
  N      -5.136322     -5.930116      3.894242
  Mo     -3.641626     -4.668848      3.324300
  N      -2.116194     -5.195724      4.526768
  C      -1.052995     -5.877914      3.786964
  C      -1.660884     -7.143699      3.212715
  H      -0.212947     -6.145838      4.429281
  H      -0.667724     -5.218350      2.997788
  H      -1.881195     -7.830363      4.036622
  H      -0.973201     -7.649043      2.523613
  H      -5.581726     -7.976937      4.318294
  H      -4.069882     -7.358222      5.016331
  H      -4.729243     -7.834024      2.058111
  H      -3.578507     -8.797192      3.017837
  H      -3.773538     -5.684470     -0.580566
  H      -4.899571     -6.384667      0.588385
  H      -1.829393     -6.247301      0.829761
  H      -2.761046     -7.752832      0.597259
  C      -3.049426     -3.658039      0.946176
  C      -2.897831     -2.919370     -0.232654
  C      -2.118742     -1.768708     -0.167372
  C      -1.538859     -1.360429      1.040595
  C      -1.674619     -2.175739      2.164154
  C      -1.121407     -1.890293      3.503939
  O      -0.581802     -2.747503      4.192612
  C      -1.402510     -0.528394      4.007754
  O      -1.492119      0.492123      3.446003
  Br     -1.756899     -0.636855      6.028529
  N      -2.358517     -3.343887      2.073667
  C      -6.461534     -5.563308      4.015063
  C      -7.464759     -6.369022      4.612474
  C      -8.776291     -5.920587      4.656292
  C      -9.098870     -4.674287      4.115659
  C      -8.046360     -3.940479      3.573108
  C      -8.258153     -2.597192      2.987183
  O      -9.299489     -1.966774      2.958575
  C      -6.987700     -1.930313      2.401452
  O      -6.225452     -1.171802      3.015398
  Br     -6.861719     -2.242174      0.450696
  N      -6.771672     -4.349768      3.518092
  C      -1.965861     -4.916425      5.875020
  C      -0.699951     -4.825580      6.506235
  C      -0.633281     -4.575034      7.867897
  C      -1.805840     -4.397510      8.598401
  C      -2.998647     -4.471865      7.891351
  C      -4.299578     -4.318921      8.572510
  O      -4.496685     -3.949701      9.730957
  C      -5.540951     -4.658769      7.691183
  O      -6.133365     -3.914461      6.957472
  Br     -6.200967     -6.452510      8.081640
  N      -3.100821     -4.728550      6.573016
  H      -3.435843     -3.196826     -1.137103
  H      -1.992065     -1.153086     -1.058265
  H      -0.970352     -0.435542      1.104896
  H      -7.223081     -7.327099      5.068432
  H      -9.545319     -6.540608      5.119218
  H     -10.112406     -4.279512      4.111148
  H       0.216714     -4.896669      5.925981
  H       0.331777     -4.498929      8.354607
  H      -1.812094     -4.209981      9.667627
  N      -4.225900     -3.226915      4.157353
  N      -4.726842     -2.326491      5.059582
  H      -5.264005     -2.816148      5.867832
  H      -5.411667     -1.665598      4.506189
  H      -3.909373     -1.771470      5.469784
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.355000800624
  N      -3.936422     -4.653798      1.260462
  C      -3.935203     -5.886801      0.482035
  C      -2.799020     -6.748625      1.026904
  N      -2.941759     -6.824308      2.510917
  C      -4.012875     -7.794074      2.876351
  C      -4.727533     -7.314011      4.127258
  N      -5.126963     -5.927238      3.890953
  Mo     -3.625994     -4.671033      3.320684
  N      -2.098528     -5.203937      4.513767
  C      -1.040410     -5.889081      3.774878
  C      -1.657474     -7.159690      3.198565
  H      -0.194651     -6.162217      4.422195
  H      -0.651655     -5.231065      2.980885
  H      -1.880574     -7.848099      4.024969
  H      -0.970908     -7.670661      2.505429
  H      -5.585862     -7.975584      4.311212
  H      -4.067478     -7.365489      5.010909
  H      -4.737650     -7.832667      2.052297
  H      -3.588054     -8.802639      3.004186
  H      -3.782946     -5.685298     -0.591250
  H      -4.912626     -6.381403      0.585513
  H      -1.838771     -6.259198      0.810446
  H      -2.777231     -7.761469      0.588527
  C      -3.035756     -3.660427      0.940185
  C      -2.879328     -2.923847     -0.245579
  C      -2.091256     -1.773830     -0.176446
  C      -1.518777     -1.367699      1.037690
  C      -1.665517     -2.188656      2.163761
  C      -1.146944     -1.927095      3.530769
  O      -0.618440     -2.817764      4.227462
  C      -1.470515     -0.546759      4.070713
  O      -1.554785      0.520199      3.514701
  Br     -1.957424     -0.673467      6.068494
  N      -2.347979     -3.354335      2.069291
  C      -6.450925     -5.559503      4.016098
  C      -7.451249     -6.370038      4.613135
  C      -8.763098     -5.918973      4.665800
  C      -9.097842     -4.675812      4.137259
  C      -8.051346     -3.937611      3.588057
  C      -8.263934     -2.603957      3.000713
  O      -9.253252     -1.988836      2.968838
  C      -7.016207     -1.945030      2.405945
  O      -6.272312     -1.207959      2.974741
  Br     -6.912770     -2.242269      0.494743
  N      -6.774423     -4.346365      3.522828
  C      -1.954190     -4.918509      5.864416
  C      -0.680461     -4.829170      6.514146
  C      -0.620934     -4.569378      7.875897
  C      -1.809307     -4.383704      8.591146
  C      -3.008016     -4.461944      7.865601
  C      -4.311222     -4.298659      8.538690
  O      -4.510708     -3.937985      9.675801
  C      -5.543755     -4.626707      7.670463
  O      -6.099085     -3.883568      6.971877
  Br     -6.223771     -6.407048      8.074224
  N      -3.096716     -4.724077      6.549941
  H      -3.417776     -3.198317     -1.153732
  H      -1.957782     -1.154631     -1.068429
  H      -0.952321     -0.442165      1.106025
  H      -7.206244     -7.328969      5.062387
  H      -9.525788     -6.541298      5.130471
  H     -10.114485     -4.284648      4.142445
  H       0.244841     -4.909429      5.940487
  H       0.353900     -4.491182      8.380327
  H      -1.824451     -4.187172      9.664304
  N      -4.195794     -3.213944      4.154671
  N      -4.692067     -2.276029      5.066725
  H      -5.203417     -2.736650      5.866531
  H      -5.354744     -1.618807      4.570466
  H      -3.915768     -1.723718      5.453509
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.354706274984
  N      -3.931912     -4.650602      1.259854
  C      -3.930949     -5.882018      0.476056
  C      -2.796836     -6.751593      1.015801
  N      -2.941476     -6.835389      2.500894
  C      -4.012942     -7.803758      2.862731
  C      -4.724391     -7.326055      4.115692
  N      -5.121334     -5.937049      3.881578
  Mo     -3.623653     -4.679351      3.312529
  N      -2.102280     -5.218541      4.509433
  C      -1.034764     -5.904822      3.774076
  C      -1.658040     -7.176205      3.191054
  H      -0.186950     -6.175534      4.432088
  H      -0.637901     -5.242698      2.982461
  H      -1.889389     -7.868038      4.018385
  H      -0.969569     -7.691782      2.497074
  H      -5.579994     -7.987042      4.300930
  H      -4.062815     -7.380812      4.997495
  H      -4.737458     -7.838802      2.041490
  H      -3.587670     -8.811937      2.985245
  H      -3.774580     -5.672955     -0.596445
  H      -4.910486     -6.379075      0.576333
  H      -1.835033     -6.261541      0.799543
  H      -2.777998     -7.759623      0.571994
  C      -3.024877     -3.657122      0.942315
  C      -2.859955     -2.919122     -0.238869
  C      -2.061409     -1.770941     -0.163202
  C      -1.491686     -1.368611      1.052563
  C      -1.648850     -2.192210      2.174735
  C      -1.138039     -1.935179      3.550893
  O      -0.622770     -2.822379      4.255889
  C      -1.476897     -0.532418      4.069916
  O      -1.555537      0.532492      3.472867
  Br     -2.009723     -0.641061      6.073371
  N      -2.340723     -3.359830      2.075323
  C      -6.447279     -5.566124      4.015967
  C      -7.450084     -6.377702      4.634023
  C      -8.766363     -5.924987      4.701249
  C      -9.103174     -4.674441      4.171643
  C      -8.055852     -3.929256      3.607597
  C      -8.296898     -2.583991      3.030305
  O      -9.367031     -1.940357      3.010938
  C      -7.023201     -1.923069      2.408421
  O      -6.267616     -1.180204      2.967348
  Br     -6.932467     -2.244730      0.455213
  N      -6.776484     -4.348345      3.527936
  C      -1.962853     -4.927236      5.856752
  C      -0.688214     -4.828981      6.507750
  C      -0.624255     -4.551484      7.870174
  C      -1.814861     -4.355534      8.590936
  C      -3.017365     -4.443952      7.862164
  C      -4.325721     -4.272173      8.522834
  O      -4.538409     -3.899586      9.635917
  C      -5.541660     -4.630523      7.631779
  O      -6.148748     -3.897568      6.847746
  Br     -6.187073     -6.437298      8.095209
  N      -3.104653     -4.722306      6.544091
  H      -3.396322     -3.189520     -1.150258
  H      -1.920510     -1.151564     -1.050232
  H      -0.918310     -0.443009      1.127198
  H      -7.198649     -7.335290      5.086418
  H      -9.530389     -6.549000      5.178819
  H     -10.121862     -4.279754      4.187083
  H       0.237189     -4.914283      5.935467
  H       0.357268     -4.465924      8.370681
  H      -1.827356     -4.142602      9.664829
  N      -4.193198     -3.238616      4.160277
  N      -4.687752     -2.292955      5.070300
  H      -5.171992     -2.754940      5.856403
  H      -5.333408     -1.661255      4.615617
  H      -3.900291     -1.725963      5.464992
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.357882453158
  N      -3.939087     -4.655747      1.273605
  C      -3.927142     -5.884260      0.491163
  C      -2.786181     -6.741187      1.034789
  N      -2.933599     -6.821443      2.517044
  C      -4.000935     -7.798194      2.878046
  C      -4.723263     -7.324988      4.128824
  N      -5.130702     -5.941314      3.893681
  Mo     -3.637349     -4.677923      3.330063
  N      -2.112332     -5.205615      4.518187
  C      -1.045689     -5.883623      3.780881
  C      -1.653858     -7.151258      3.203970
  H      -0.205390     -6.147476      4.428267
  H      -0.660314     -5.224969      2.991723
  H      -1.875057     -7.840338      4.026597
  H      -0.966683     -7.655886      2.511502
  H      -5.575588     -7.991613      4.310991
  H      -4.064509     -7.373070      5.011858
  H      -4.723331     -7.840026      2.053504
  H      -3.568888     -8.803580      3.004529
  H      -3.772449     -5.677767     -0.578183
  H      -4.898168     -6.384888      0.590504
  H      -1.827933     -6.244368      0.823425
  H      -2.756329     -7.751834      0.593192
  C      -3.045395     -3.658723      0.953712
  C      -2.888016     -2.925579     -0.223918
  C      -2.104674     -1.775459     -0.155816
  C      -1.531329     -1.365829      1.048958
  C      -1.673370     -2.179098      2.172025
  C      -1.130165     -1.892533      3.512767
  O      -0.602974     -2.724930      4.207454
  C      -1.425513     -0.519169      4.014678
  O      -1.506025      0.507925      3.449144
  Br     -1.800280     -0.617191      6.037067
  N      -2.357569     -3.348986      2.082066
  C      -6.453410     -5.570619      4.016064
  C      -7.459008     -6.370740      4.616526
  C      -8.766142     -5.908993      4.672020
  C      -9.086124     -4.657795      4.143779
  C      -8.035044     -3.931357      3.592811
  C      -8.251302     -2.590464      3.011284
  O      -9.312464     -1.930734      2.981779
  C      -6.981565     -1.949137      2.417425
  O      -6.226770     -1.221841      2.977474
  Br     -6.885978     -2.255110      0.498898
  N      -6.765195     -4.357471      3.522492
  C      -1.969225     -4.924528      5.857329
  C      -0.717641     -4.832926      6.491160
  C      -0.657899     -4.575462      7.847578
  C      -1.833342     -4.391187      8.574642
  C      -3.017407     -4.468735      7.866439
  C      -4.319713     -4.303844      8.552561
  O      -4.531854     -3.926377      9.722470
  C      -5.534091     -4.647308      7.673476
  O      -6.130618     -3.897406      6.930186
  Br     -6.176140     -6.443697      8.069892
  N      -3.107990     -4.733354      6.550707
  H      -3.421913     -3.203792     -1.128817
  H      -1.971216     -1.160268     -1.044297
  H      -0.963594     -0.441232      1.111945
  H      -7.221440     -7.329293      5.067495
  H      -9.534610     -6.523787      5.138266
  H     -10.096589     -4.252752      4.151022
  H       0.195388     -4.910052      5.913787
  H       0.302831     -4.497330      8.333060
  H      -1.849016     -4.193202      9.643378
  N      -4.221448     -3.238088      4.168589
  N      -4.720001     -2.318856      5.060871
  H      -5.225310     -2.805017      5.848584
  H      -5.389208     -1.684171      4.549886
  H      -3.919594     -1.738254      5.468622
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.357074243326
  N      -3.946275     -4.646863      1.264105
  C      -3.935827     -5.880453      0.488748
  C      -2.796277     -6.741102      1.031297
  N      -2.937493     -6.824737      2.511210
  C      -4.004848     -7.793781      2.874909
  C      -4.719875     -7.314081      4.125590
  N      -5.123576     -5.930136      3.891236
  Mo     -3.631872     -4.670947      3.318661
  N      -2.098051     -5.211018      4.513295
  C      -1.039551     -5.896253      3.776155
  C      -1.657521     -7.159426      3.197626
  H      -0.199300     -6.170598      4.425976
  H      -0.645566     -5.232347      2.990259
  H      -1.880906     -7.844028      4.023474
  H      -0.973752     -7.674069      2.507891
  H      -5.572626     -7.975852      4.309045
  H      -4.060417     -7.367633      5.005175
  H      -4.731225     -7.831549      2.054553
  H      -3.579996     -8.800919      2.999470
  H      -3.781081     -5.677117     -0.581320
  H      -4.906746     -6.380088      0.591307
  H      -1.838151     -6.250314      0.815637
  H      -2.776597     -7.750095      0.587874
  C      -3.047188     -3.654372      0.941361
  C      -2.894111     -2.918484     -0.238994
  C      -2.104847     -1.772633     -0.173873
  C      -1.529386     -1.365429      1.036919
  C      -1.672584     -2.181790      2.163768
  C      -1.143578     -1.907395      3.522946
  O      -0.605695     -2.793297      4.211926
  C      -1.451034     -0.525319      4.058263
  O      -1.527057      0.502496      3.527381
  Br     -1.873258     -0.660161      6.091084
  N      -2.357606     -3.345528      2.070184
  C      -6.451199     -5.562404      4.024439
  C      -7.451020     -6.369957      4.628624
  C      -8.759725     -5.922998      4.682407
  C      -9.092494     -4.677508      4.146155
  C      -8.049189     -3.939479      3.594498
  C      -8.261876     -2.597308      3.007752
  O      -9.270417     -1.986938      2.982612
  C      -6.992682     -1.927282      2.397866
  O      -6.242994     -1.182271      2.979882
  Br     -6.847386     -2.233502      0.418231
  N      -6.777384     -4.350027      3.527706
  C      -1.955803     -4.920907      5.860063
  C      -0.701842     -4.830034      6.505437
  C      -0.643534     -4.558307      7.868709
  C      -1.819006     -4.367289      8.585768
  C      -3.004513     -4.451741      7.863222
  C      -4.311371     -4.295317      8.527811
  O      -4.501941     -3.944250      9.651125
  C      -5.567069     -4.630836      7.656380
  O      -6.156100     -3.899877      6.953920
  Br     -6.261695     -6.429060      8.113086
  N      -3.091940     -4.721557      6.549289
  H      -3.434104     -3.193033     -1.143400
  H      -1.975048     -1.156746     -1.066553
  H      -0.958183     -0.444597      1.101758
  H      -7.204014     -7.328167      5.084985
  H      -9.520306     -6.545958      5.153317
  H     -10.105661     -4.283494      4.148597
  H       0.213618     -4.918900      5.929849
  H       0.316057     -4.480531      8.367602
  H      -1.832540     -4.163723      9.657531
  N      -4.205114     -3.229897      4.154930
  N      -4.696117     -2.315187      5.062522
  H      -5.181987     -2.799716      5.863733
  H      -5.378804     -1.673296      4.559821
  H      -3.887475     -1.728712      5.452864
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.359773322039
  N      -3.937357     -4.646336      1.258312
  C      -3.936900     -5.876128      0.472214
  C      -2.801706     -6.742852      1.018014
  N      -2.947793     -6.824648      2.503599
  C      -4.021365     -7.797077      2.863828
  C      -4.737829     -7.320913      4.116250
  N      -5.134279     -5.931967      3.881163
  Mo     -3.633558     -4.673966      3.319566
  N      -2.111238     -5.211811      4.515086
  C      -1.046753     -5.892537      3.776291
  C      -1.663935     -7.162319      3.194385
  H      -0.202014     -6.163148      4.426645
  H      -0.656055     -5.231398      2.982858
  H      -1.889747     -7.853526      4.019091
  H      -0.978867     -7.672531      2.500125
  H      -5.597751     -7.983852      4.296933
  H      -4.078774     -7.375405      5.001693
  H      -4.744709     -7.831764      2.037287
  H      -3.596178     -8.807278      2.988384
  H      -3.779526     -5.669653     -0.600512
  H      -4.916415     -6.370723      0.568999
  H      -1.837710     -6.253327      0.806312
  H      -2.779693     -7.755706      0.575136
  C      -3.029802     -3.653208      0.945846
  C      -2.860795     -2.917106     -0.238355
  C      -2.065504     -1.770815     -0.162939
  C      -1.499609     -1.365408      1.056878
  C      -1.657167     -2.183980      2.180485
  C      -1.143382     -1.912478      3.545476
  O      -0.622167     -2.791235      4.259542
  C      -1.460544     -0.530156      4.054616
  O      -1.529578      0.536184      3.460412
  Br     -1.991252     -0.639701      6.037176
  N      -2.346956     -3.350151      2.081124
  C      -6.456702     -5.560560      4.007641
  C      -7.458460     -6.361493      4.622408
  C      -8.769135     -5.902527      4.688206
  C      -9.096891     -4.656843      4.156704
  C      -8.047788     -3.931428      3.589260
  C      -8.265925     -2.605901      2.995536
  O      -9.281823     -1.971947      2.969514
  C      -7.017481     -1.978163      2.373947
  O      -6.241471     -1.229838      2.928471
  Br     -6.954960     -2.333710      0.473112
  N      -6.774276     -4.350511      3.507104
  C      -1.961382     -4.925422      5.866921
  C      -0.675901     -4.825055      6.511320
  C      -0.607768     -4.553239      7.873151
  C      -1.798486     -4.367128      8.596305
  C      -3.007292     -4.462039      7.875645
  C      -4.309846     -4.300846      8.555163
  O      -4.516255     -3.929339      9.701884
  C      -5.535950     -4.649696      7.679174
  O      -6.134604     -3.905004      6.932951
  Br     -6.177037     -6.456109      8.088459
  N      -3.103589     -4.735233      6.559043
  H      -3.394167     -3.190694     -1.151213
  H      -1.922705     -1.153485     -1.052430
  H      -0.928141     -0.439032      1.132594
  H      -7.212516     -7.318716      5.077933
  H      -9.534417     -6.517711      5.165649
  H     -10.110534     -4.255880      4.170443
  H       0.252500     -4.906940      5.934443
  H       0.375550     -4.466749      8.371178
  H      -1.807487     -4.161592      9.667373
  N      -4.204492     -3.225651      4.163567
  N      -4.699980     -2.294366      5.076826
  H      -5.207906     -2.766924      5.875378
  H      -5.360040     -1.655779      4.587830
  H      -3.920464     -1.733654      5.472271
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.353452052344
  N      -3.934597     -4.651087      1.275201
  C      -3.924219     -5.877109      0.487138
  C      -2.784229     -6.738416      1.021601
  N      -2.930431     -6.832740      2.504305
  C      -4.001506     -7.804829      2.858939
  C      -4.723235     -7.336384      4.109782
  N      -5.124894     -5.948316      3.880643
  Mo     -3.631302     -4.685802      3.327231
  N      -2.112413     -5.218900      4.521607
  C      -1.042577     -5.892525      3.782777
  C      -1.651107     -7.163609      3.192529
  H      -0.202702     -6.159432      4.436548
  H      -0.649280     -5.228868      2.996815
  H      -1.877754     -7.861097      4.015953
  H      -0.955497     -7.667073      2.495875
  H      -5.578302     -8.001168      4.287403
  H      -4.067358     -7.391560      4.995535
  H      -4.723268     -7.839190      2.033274
  H      -3.573557     -8.812307      2.980517
  H      -3.771947     -5.661242     -0.582268
  H      -4.896722     -6.379848      0.587482
  H      -1.828360     -6.240516      0.807684
  H      -2.759014     -7.742095      0.572602
  C      -3.031656     -3.656859      0.959006
  C      -2.861529     -2.928429     -0.219692
  C      -2.066754     -1.782522     -0.150733
  C      -1.502744     -1.373731      1.054598
  C      -1.661762     -2.186506      2.178807
  C      -1.141653     -1.908590      3.531963
  O      -0.626308     -2.753359      4.241709
  C      -1.455165     -0.522052      4.012506
  O      -1.517289      0.532310      3.407357
  Br     -1.923511     -0.598541      6.031361
  N      -2.351724     -3.353138      2.089253
  C      -6.451827     -5.576515      4.012831
  C      -7.454173     -6.381635      4.631496
  C      -8.766755     -5.919536      4.703235
  C      -9.097585     -4.667807      4.179009
  C      -8.049885     -3.929033      3.610330
  C      -8.283970     -2.577792      3.029418
  O      -9.370955     -1.902125      3.006330
  C      -6.996871     -1.940874      2.414784
  O      -6.242263     -1.219439      2.972098
  Br     -6.900353     -2.259185      0.463443
  N      -6.777048     -4.360336      3.524319
  C      -1.975410     -4.929622      5.863128
  C      -0.719850     -4.834713      6.497103
  C      -0.657416     -4.565231      7.851028
  C      -1.835019     -4.374632      8.576163
  C      -3.024602     -4.458056      7.865500
  C      -4.329811     -4.301665      8.533149
  O      -4.548623     -3.948222      9.666063
  C      -5.524363     -4.630256      7.658926
  O      -6.092958     -3.888839      6.954752
  Br     -6.163324     -6.396898      8.060326
  N      -3.112879     -4.728385      6.555899
  H      -3.392222     -3.205245     -1.126064
  H      -1.921786     -1.169922     -1.037947
  H      -0.927931     -0.451602      1.119636
  H      -7.207020     -7.337336      5.080879
  H      -9.531992     -6.536982      5.182605
  H     -10.112504     -4.265651      4.200730
  H       0.189091     -4.920927      5.915759
  H       0.307693     -4.485355      8.337739
  H      -1.850210     -4.170628      9.642116
  N      -4.210159     -3.244126      4.169444
  N      -4.709459     -2.302333      5.061938
  H      -5.208698     -2.773392      5.850729
  H      -5.361355     -1.648112      4.579322
  H      -3.907872     -1.738187      5.454158
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356486530425
  N      -3.942795     -4.659832      1.276228
  C      -3.926707     -5.890257      0.497599
  C      -2.785157     -6.746649      1.037575
  N      -2.930094     -6.829198      2.517995
  C      -3.996823     -7.803308      2.878607
  C      -4.720408     -7.330259      4.128237
  N      -5.129742     -5.947738      3.894762
  Mo     -3.636256     -4.683245      3.332338
  N      -2.102666     -5.217927      4.510710
  C      -1.038549     -5.899046      3.774867
  C      -1.650195     -7.162912      3.201195
  H      -0.196916     -6.165614      4.423819
  H      -0.653172     -5.241715      2.986699
  H      -1.870889     -7.847343      4.024431
  H      -0.967419     -7.673654      2.510261
  H      -5.571082     -7.995127      4.308828
  H      -4.063352     -7.380120      5.010395
  H      -4.718239     -7.843454      2.056313
  H      -3.566013     -8.807362      3.003081
  H      -3.773328     -5.684851     -0.570282
  H      -4.895565     -6.391964      0.598973
  H      -1.828543     -6.250001      0.823814
  H      -2.757057     -7.756703      0.595457
  C      -3.051781     -3.663731      0.953459
  C      -2.898469     -2.929318     -0.226065
  C      -2.116411     -1.778792     -0.159264
  C      -1.543485     -1.367829      1.048050
  C      -1.683695     -2.182758      2.173694
  C      -1.143392     -1.900202      3.524565
  O      -0.608214     -2.752210      4.212959
  C      -1.437744     -0.516468      4.048031
  O      -1.500348      0.501116      3.516485
  Br     -1.815403     -0.622900      6.081853
  N      -2.364717     -3.352582      2.080651
  C      -6.453519     -5.579442      4.020461
  C      -7.459203     -6.384885      4.613855
  C      -8.764889     -5.922744      4.672843
  C      -9.087098     -4.664833      4.153027
  C      -8.037996     -3.932232      3.603792
  C      -8.243478     -2.575035      3.029084
  O      -9.287999     -1.922728      3.010016
  C      -6.972171     -1.906722      2.434251
  O      -6.230827     -1.194743      2.999287
  Br     -6.848992     -2.168125      0.485540
  N      -6.770041     -4.362567      3.528792
  C      -1.959782     -4.927887      5.849497
  C      -0.709026     -4.829344      6.490053
  C      -0.650538     -4.551775      7.847595
  C      -1.826653     -4.355720      8.568522
  C      -3.010052     -4.447678      7.853410
  C      -4.318216     -4.281873      8.524365
  O      -4.525201     -3.905765      9.665546
  C      -5.556026     -4.643276      7.631135
  O      -6.174572     -3.901973      6.863626
  Br     -6.212033     -6.455983      8.067070
  N      -3.099983     -4.733266      6.538104
  H      -3.433538     -3.206846     -1.131507
  H      -1.985998     -1.163262     -1.050259
  H      -0.976855     -0.444398      1.110574
  H      -7.222020     -7.348491      5.057219
  H      -9.530726     -6.542218      5.135639
  H     -10.096455     -4.258253      4.165388
  H       0.205843     -4.917197      5.917352
  H       0.311147     -4.467741      8.338972
  H      -1.841553     -4.140366      9.639229
  N      -4.218019     -3.247199      4.169155
  N      -4.714316     -2.324329      5.058097
  H      -5.211784     -2.794724      5.846975
  H      -5.391026     -1.694732      4.539084
  H      -3.916512     -1.733819      5.463570
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.354724154884
  N      -3.938988     -4.640529      1.259694
  C      -3.938760     -5.870378      0.474688
  C      -2.802506     -6.735781      1.018026
  N      -2.944823     -6.821950      2.500465
  C      -4.018292     -7.792175      2.861201
  C      -4.734323     -7.315029      4.113324
  N      -5.131007     -5.927492      3.880343
  Mo     -3.633028     -4.671553      3.319696
  N      -2.106914     -5.212898      4.514607
  C      -1.045149     -5.894282      3.774584
  C      -1.663046     -7.158839      3.190554
  H      -0.204418     -6.168703      4.425798
  H      -0.650518     -5.230350      2.986227
  H      -1.887565     -7.849472      4.013428
  H      -0.980617     -7.666495      2.497151
  H      -5.591823     -7.977354      4.293075
  H      -4.076581     -7.369371      4.997234
  H      -4.742709     -7.827889      2.036700
  H      -3.594168     -8.801919      2.985996
  H      -3.782656     -5.663969     -0.596650
  H      -4.915316     -6.364999      0.573677
  H      -1.840110     -6.246047      0.807017
  H      -2.783435     -7.746340      0.572339
  C      -3.029434     -3.651026      0.945473
  C      -2.857240     -2.921357     -0.239239
  C      -2.058176     -1.778099     -0.165262
  C      -1.494074     -1.370511      1.055198
  C      -1.657718     -2.184372      2.181416
  C      -1.151979     -1.906987      3.547058
  O      -0.633788     -2.786750      4.265696
  C      -1.474948     -0.526038      4.057778
  O      -1.540907      0.529886      3.493514
  Br     -1.991238     -0.652755      6.049953
  N      -2.348168     -3.346967      2.081925
  C      -6.453420     -5.555685      4.011725
  C      -7.451607     -6.356100      4.630310
  C      -8.759789     -5.904693      4.701408
  C      -9.090280     -4.663060      4.167747
  C      -8.047152     -3.939268      3.595545
  C      -8.271673     -2.624741      2.994526
  O      -9.262513     -2.026912      2.972906
  C      -7.028305     -1.979293      2.359297
  O      -6.248876     -1.193529      2.922807
  Br     -6.959570     -2.344444      0.440122
  N      -6.774519     -4.348740      3.508651
  C      -1.957377     -4.926680      5.861731
  C      -0.694912     -4.835769      6.504833
  C      -0.633373     -4.567500      7.864283
  C      -1.811610     -4.374892      8.587035
  C      -3.000726     -4.459015      7.871075
  C      -4.299995     -4.297501      8.556741
  O      -4.499282     -3.933166      9.707112
  C      -5.531851     -4.630977      7.690298
  O      -6.134280     -3.878943      6.957808
  Br     -6.182242     -6.424139      8.090053
  N      -3.091683     -4.730066      6.554991
  H      -3.389335     -3.196736     -1.150237
  H      -1.910142     -1.163740     -1.056111
  H      -0.919544     -0.448920      1.128695
  H      -7.202502     -7.312530      5.086916
  H      -9.520508     -6.521786      5.182771
  H     -10.102666     -4.264094      4.181679
  H       0.221477     -4.923720      5.927344
  H       0.330706     -4.491247      8.358247
  H      -1.827809     -4.170941      9.657603
  N      -4.203505     -3.226023      4.163814
  N      -4.697510     -2.291470      5.069076
  H      -5.194963     -2.769272      5.867686
  H      -5.348218     -1.666141      4.584717
  H      -3.910753     -1.715600      5.459788
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.357366448108
  N      -3.941888     -4.647707      1.263954
  C      -3.934168     -5.876078      0.476692
  C      -2.796890     -6.742330      1.018253
  N      -2.947239     -6.833329      2.503079
  C      -4.021642     -7.805737      2.857350
  C      -4.741409     -7.334721      4.108494
  N      -5.138560     -5.945446      3.875464
  Mo     -3.639276     -4.680615      3.322472
  N      -2.119765     -5.222411      4.514511
  C      -1.048887     -5.899619      3.776230
  C      -1.663299     -7.172585      3.191614
  H      -0.204119     -6.168779      4.428484
  H      -0.656102     -5.236319      2.983041
  H      -1.892465     -7.866715      4.017391
  H      -0.971742     -7.683573      2.496025
  H      -5.601048     -7.997030      4.287750
  H      -4.084438     -7.392008      4.994618
  H      -4.743321     -7.836535      2.028944
  H      -3.596593     -8.816377      2.979081
  H      -3.777589     -5.662500     -0.594585
  H      -4.911033     -6.375890      0.572210
  H      -1.836135     -6.247136      0.807197
  H      -2.771170     -7.750958      0.569880
  C      -3.038757     -3.651252      0.953528
  C      -2.870815     -2.913895     -0.227724
  C      -2.081253     -1.766482     -0.153065
  C      -1.514777     -1.361695      1.063586
  C      -1.670161     -2.181616      2.185582
  C      -1.146946     -1.918665      3.549858
  O      -0.622026     -2.793703      4.251730
  C      -1.450560     -0.537341      4.060161
  O      -1.497803      0.523090      3.467717
  Br     -1.917299     -0.642090      6.077692
  N      -2.356044     -3.348325      2.087830
  C      -6.464011     -5.575582      4.002636
  C      -7.465187     -6.376151      4.617141
  C      -8.773657     -5.909682      4.682368
  C      -9.098795     -4.658226      4.153119
  C      -8.050808     -3.934178      3.584846
  C      -8.264695     -2.593085      3.000221
  O      -9.304759     -1.936562      2.974124
  C      -6.996308     -1.972379      2.387069
  O      -6.219226     -1.253036      2.949042
  Br     -6.917463     -2.293958      0.465400
  N      -6.783878     -4.366544      3.501222
  C      -1.970729     -4.929201      5.871228
  C      -0.665795     -4.817486      6.511662
  C      -0.585287     -4.521664      7.875661
  C      -1.782392     -4.328447      8.597269
  C      -3.010509     -4.442953      7.877563
  C      -4.321947     -4.286893      8.539596
  O      -4.526273     -3.915600      9.667757
  C      -5.556277     -4.652164      7.658629
  O      -6.137716     -3.916685      6.955540
  Br     -6.209291     -6.464749      8.087606
  N      -3.117083     -4.737393      6.565479
  H      -3.403025     -3.187203     -1.139865
  H      -1.940966     -1.149467     -1.042218
  H      -0.942410     -0.436574      1.137960
  H      -7.219509     -7.334977      5.070860
  H      -9.539383     -6.521979      5.160285
  H     -10.109827     -4.250405      4.172984
  H       0.271215     -4.902867      5.932334
  H       0.415873     -4.418697      8.373788
  H      -1.780126     -4.102282      9.666919
  N      -4.212120     -3.236626      4.164072
  N      -4.709342     -2.309858      5.068755
  H      -5.236966     -2.789547      5.862339
  H      -5.374324     -1.637101      4.558814
  H      -3.896517     -1.759552      5.478436
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.358982551590
  N      -3.937240     -4.654653      1.273276
  C      -3.924757     -5.882476      0.489390
  C      -2.784365     -6.743100      1.031405
  N      -2.931107     -6.830531      2.514021
  C      -3.998313     -7.804008      2.870203
  C      -4.721879     -7.332033      4.120418
  N      -5.126558     -5.947683      3.887354
  Mo     -3.633932     -4.684356      3.330768
  N      -2.103627     -5.222608      4.521362
  C      -1.040866     -5.900569      3.782773
  C      -1.652860     -7.165039      3.200140
  H      -0.202103     -6.170186      4.430111
  H      -0.653493     -5.241119      2.997574
  H      -1.876236     -7.854266      4.021606
  H      -0.966025     -7.672303      2.506958
  H      -5.575328     -7.996225      4.299457
  H      -4.065341     -7.384173      5.003891
  H      -4.717450     -7.841757      2.045798
  H      -3.570118     -8.809201      2.994346
  H      -3.769343     -5.674204     -0.580403
  H      -4.896910     -6.383599      0.587543
  H      -1.826195     -6.248126      0.820851
  H      -2.756848     -7.751633      0.584808
  C      -3.040994     -3.658105      0.955809
  C      -2.878476     -2.925009     -0.224494
  C      -2.091904     -1.775739     -0.155516
  C      -1.524506     -1.365704      1.053458
  C      -1.673809     -2.180339      2.178438
  C      -1.142710     -1.899520      3.531178
  O      -0.613179     -2.753840      4.230288
  C      -1.447319     -0.512232      4.038156
  O      -1.509391      0.534465      3.477225
  Br     -1.889805     -0.604247      6.052757
  N      -2.358053     -3.349961      2.085325
  C      -6.451128     -5.576125      4.014239
  C      -7.455414     -6.378360      4.624535
  C      -8.763302     -5.913848      4.695644
  C      -9.086390     -4.658866      4.171848
  C      -8.037254     -3.929394      3.604185
  C      -8.253614     -2.579136      3.018248
  O      -9.321621     -1.909329      2.999139
  C      -6.983498     -1.933823      2.404414
  O      -6.228073     -1.207453      2.966279
  Br     -6.896237     -2.235183      0.474340
  N      -6.766593     -4.360649      3.517079
  C      -1.960992     -4.935092      5.857994
  C      -0.724139     -4.839000      6.488638
  C      -0.669213     -4.564747      7.838426
  C      -1.834228     -4.368480      8.565370
  C      -3.008123     -4.457271      7.861307
  C      -4.309005     -4.289272      8.533649
  O      -4.520886     -3.916386      9.669158
  C      -5.528417     -4.638781      7.648772
  O      -6.128209     -3.900205      6.903911
  Br     -6.176528     -6.440707      8.069293
  N      -3.093237     -4.739983      6.552860
  H      -3.410774     -3.202360     -1.132164
  H      -1.953980     -1.161203     -1.045369
  H      -0.955151     -0.442041      1.119045
  H      -7.214115     -7.338851      5.071909
  H      -9.529801     -6.529610      5.170971
  H     -10.097092     -4.251987      4.193381
  H       0.178415     -4.927801      5.912106
  H       0.280637     -4.483447      8.321171
  H      -1.849373     -4.155770      9.629832
  N      -4.215281     -3.245150      4.171454
  N      -4.715050     -2.312919      5.064620
  H      -5.210571     -2.775982      5.854531
  H      -5.377140     -1.689492      4.562099
  H      -3.938312     -1.733343      5.456492
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.359433770986
  N      -3.932801     -4.649317      1.265249
  C      -3.931153     -5.874818      0.478030
  C      -2.795563     -6.735765      1.013565
  N      -2.941139     -6.831077      2.492738
  C      -4.017847     -7.803724      2.843875
  C      -4.738899     -7.335772      4.096032
  N      -5.140153     -5.944648      3.871769
  Mo     -3.639426     -4.684403      3.321904
  N      -2.123507     -5.224701      4.511548
  C      -1.052937     -5.898258      3.777124
  C      -1.662325     -7.163512      3.185329
  H      -0.214154     -6.172990      4.439055
  H      -0.652937     -5.230935      2.992008
  H      -1.886684     -7.860605      4.004140
  H      -0.974813     -7.661909      2.492021
  H      -5.594963     -8.000552      4.270743
  H      -4.083342     -7.392868      4.983056
  H      -4.740202     -7.832650      2.015118
  H      -3.591058     -8.813874      2.963100
  H      -3.777901     -5.661259     -0.590750
  H      -4.905805     -6.369858      0.576705
  H      -1.837493     -6.240761      0.803910
  H      -2.773395     -7.740799      0.566693
  C      -3.019691     -3.663407      0.954844
  C      -2.833604     -2.941740     -0.226819
  C      -2.030978     -1.801282     -0.147825
  C      -1.482398     -1.388718      1.070439
  C      -1.659855     -2.194975      2.195531
  C      -1.173934     -1.901215      3.557171
  O      -0.674543     -2.751782      4.278333
  C      -1.502638     -0.526278      4.055201
  O      -1.540250      0.484506      3.483987
  Br     -2.012124     -0.655344      6.079109
  N      -2.350198     -3.359505      2.094177
  C      -6.463715     -5.568108      4.009546
  C      -7.464754     -6.363032      4.634195
  C      -8.768477     -5.895063      4.715121
  C      -9.095891     -4.646630      4.192873
  C      -8.053069     -3.925731      3.610586
  C      -8.272846     -2.596823      3.011025
  O      -9.282393     -1.964921      2.980597
  C      -7.016615     -1.958271      2.386678
  O      -6.264242     -1.224763      2.942506
  Br     -6.919518     -2.287074      0.434027
  N      -6.784778     -4.356377      3.511751
  C      -1.973391     -4.924441      5.852693
  C      -0.693134     -4.807942      6.488284
  C      -0.617938     -4.517892      7.841693
  C      -1.806625     -4.339094      8.562195
  C      -3.009858     -4.458373      7.853267
  C      -4.307815     -4.308546      8.552364
  O      -4.527144     -3.952752      9.701296
  C      -5.512275     -4.644865      7.683283
  O      -6.141788     -3.891829      6.946452
  Br     -6.109470     -6.440242      8.054392
  N      -3.113325     -4.741782      6.542096
  H      -3.355403     -3.218183     -1.139976
  H      -1.871664     -1.189348     -1.035331
  H      -0.913201     -0.464352      1.143758
  H      -7.224539     -7.322023      5.082790
  H      -9.529381     -6.506244      5.202246
  H     -10.104939     -4.238998      4.222981
  H       0.232499     -4.884374      5.911836
  H       0.365936     -4.410641      8.332255
  H      -1.815399     -4.116590      9.632652
  N      -4.212532     -3.241675      4.169024
  N      -4.708233     -2.304363      5.072290
  H      -5.222970     -2.777829      5.856634
  H      -5.356890     -1.650202      4.574741
  H      -3.900247     -1.741956      5.485753
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.361106924729
  N      -3.944161     -4.644961      1.262391
  C      -3.935981     -5.874018      0.475184
  C      -2.797154     -6.740469      1.016736
  N      -2.943582     -6.830535      2.499647
  C      -4.015407     -7.802758      2.854913
  C      -4.733979     -7.330342      4.106346
  N      -5.132920     -5.944230      3.875629
  Mo     -3.637498     -4.680644      3.322408
  N      -2.110975     -5.233874      4.509108
  C      -1.044124     -5.911211      3.769941
  C      -1.660975     -7.175145      3.184779
  H      -0.203147     -6.181369      4.420650
  H      -0.652632     -5.248064      2.981873
  H      -1.887980     -7.866835      4.007170
  H      -0.978298     -7.687197      2.488542
  H      -5.590930     -7.992382      4.284896
  H      -4.076397     -7.387066      4.988860
  H      -4.737797     -7.834992      2.030675
  H      -3.590269     -8.811997      2.975169
  H      -3.778864     -5.663555     -0.594480
  H      -4.910643     -6.373088      0.571500
  H      -1.835544     -6.245879      0.807246
  H      -2.772573     -7.749911      0.567504
  C      -3.038136     -3.651466      0.950814
  C      -2.869035     -2.915756     -0.230902
  C      -2.075443     -1.769213     -0.154468
  C      -1.507965     -1.365861      1.064164
  C      -1.665549     -2.185289      2.188972
  C      -1.143454     -1.924180      3.555831
  O      -0.621622     -2.807799      4.261790
  C      -1.448991     -0.537029      4.073161
  O      -1.515449      0.536671      3.524884
  Br     -1.928960     -0.651531      6.060711
  N      -2.354864     -3.349787      2.086469
  C      -6.454989     -5.575314      4.008663
  C      -7.454000     -6.376102      4.623702
  C      -8.760239     -5.915132      4.696928
  C      -9.086956     -4.661986      4.172856
  C      -8.043241     -3.938286      3.600892
  C      -8.261187     -2.601607      3.022394
  O      -9.284766     -1.975882      3.016173
  C      -7.005067     -1.954320      2.393282
  O      -6.215010     -1.213021      2.948830
  Br     -6.940518     -2.271234      0.479582
  N      -6.777216     -4.366411      3.507968
  C      -1.961939     -4.936921      5.857617
  C      -0.691110     -4.827867      6.505047
  C      -0.625182     -4.521206      7.869524
  C      -1.807947     -4.313266      8.590712
  C      -3.008485     -4.429913      7.866148
  C      -4.320982     -4.259903      8.522277
  O      -4.520418     -3.864633      9.659227
  C      -5.562045     -4.640403      7.642857
  O      -6.154015     -3.912236      6.924768
  Br     -6.214049     -6.457002      8.087081
  N      -3.101647     -4.736990      6.550691
  H      -3.401509     -3.188453     -1.143335
  H      -1.932612     -1.152175     -1.044642
  H      -0.932680     -0.444487      1.138473
  H      -7.206607     -7.336507      5.073691
  H      -9.522046     -6.531300      5.175270
  H     -10.096440     -4.252469      4.196925
  H       0.230085     -4.927863      5.931025
  H       0.347515     -4.427429      8.365857
  H      -1.818307     -4.079101      9.660480
  N      -4.208915     -3.244432      4.163895
  N      -4.701679     -2.317581      5.059888
  H      -5.212582     -2.802801      5.849926
  H      -5.359877     -1.686564      4.552287
  H      -3.896770     -1.733561      5.470610
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.360131937194
  N      -3.934583     -4.651893      1.275993
  C      -3.930981     -5.878623      0.489200
  C      -2.790852     -6.743218      1.026649
  N      -2.936047     -6.831443      2.511860
  C      -4.008901     -7.802286      2.866821
  C      -4.736634     -7.333050      4.115216
  N      -5.136270     -5.945746      3.883051
  Mo     -3.639896     -4.682513      3.335133
  N      -2.113511     -5.217048      4.528737
  C      -1.048609     -5.891506      3.788535
  C      -1.656789     -7.160947      3.199809
  H      -0.210860     -6.166706      4.436961
  H      -0.657103     -5.231539      3.000994
  H      -1.879694     -7.855842      4.019888
  H      -0.962867     -7.662302      2.501828
  H      -5.596418     -7.996362      4.290045
  H      -4.083931     -7.388612      5.003638
  H      -4.725422     -7.835992      2.037774
  H      -3.584756     -8.809289      2.992995
  H      -3.782150     -5.668328     -0.581091
  H      -4.905091     -6.375655      0.592191
  H      -1.832596     -6.249337      0.813414
  H      -2.765130     -7.755150      0.579939
  C      -3.040036     -3.655893      0.962259
  C      -2.867675     -2.927622     -0.222886
  C      -2.088457     -1.778546     -0.158466
  C      -1.531202     -1.360691      1.053658
  C      -1.682110     -2.172578      2.179462
  C      -1.154805     -1.886945      3.532626
  O      -0.610392     -2.742368      4.234630
  C      -1.463229     -0.504261      4.035213
  O      -1.508966      0.544129      3.438919
  Br     -1.886979     -0.610544      6.090039
  N      -2.361790     -3.341024      2.092494
  C      -6.461391     -5.572343      4.006135
  C      -7.463286     -6.369008      4.621964
  C      -8.769541     -5.895243      4.701087
  C      -9.091510     -4.645625      4.173116
  C      -8.043805     -3.929219      3.591104
  C      -8.248665     -2.595246      2.972959
  O      -9.290173     -1.928594      2.924548
  C      -6.969604     -1.977828      2.370916
  O      -6.216465     -1.244562      2.945821
  Br     -6.870590     -2.302523      0.420924
  N      -6.775627     -4.362482      3.501343
  C      -1.962503     -4.927738      5.875837
  C      -0.692359     -4.825460      6.496727
  C      -0.627253     -4.563480      7.843577
  C      -1.803327     -4.376947      8.572906
  C      -3.002902     -4.466138      7.878951
  C      -4.303152     -4.317089      8.552081
  O      -4.507524     -3.964876      9.681806
  C      -5.537569     -4.654787      7.668647
  O      -6.132074     -3.907319      6.951370
  Br     -6.174102     -6.466749      8.064115
  N      -3.099900     -4.743602      6.578159
  H      -3.393766     -3.211003     -1.131430
  H      -1.948776     -1.169953     -1.051117
  H      -0.970255     -0.431277      1.122342
  H      -7.222543     -7.332027      5.063962
  H      -9.536451     -6.502875      5.183913
  H     -10.100861     -4.235485      4.200322
  H       0.223468     -4.905010      5.908879
  H       0.340824     -4.482918      8.322369
  H      -1.810629     -4.178923      9.627274
  N      -4.221497     -3.235257      4.184550
  N      -4.724590     -2.292024      5.084980
  H      -5.231509     -2.742374      5.884587
  H      -5.386283     -1.638595      4.581929
  H      -3.963806     -1.741815      5.461503
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.360780195015
  N      -3.933239     -4.650148      1.268978
  C      -3.927329     -5.875421      0.479852
  C      -2.789913     -6.739107      1.017349
  N      -2.937058     -6.834329      2.497247
  C      -4.008425     -7.807730      2.849392
  C      -4.730879     -7.338529      4.101493
  N      -5.131969     -5.951297      3.874606
  Mo     -3.636579     -4.689098      3.325707
  N      -2.111635     -5.234396      4.512422
  C      -1.043113     -5.914241      3.776140
  C      -1.658786     -7.175285      3.187460
  H      -0.204559     -6.189048      4.434703
  H      -0.645820     -5.245508      2.995021
  H      -1.884130     -7.869355      4.007089
  H      -0.974545     -7.681889      2.496321
  H      -5.584605     -8.002888      4.274634
  H      -4.075904     -7.395651      4.986679
  H      -4.729606     -7.841435      2.023904
  H      -3.581525     -8.816240      2.969051
  H      -3.769102     -5.662362     -0.589546
  H      -4.902525     -6.374324      0.575619
  H      -1.829105     -6.244599      0.810631
  H      -2.766609     -7.742407      0.566097
  C      -3.024899     -3.661360      0.953546
  C      -2.847143     -2.931873     -0.226256
  C      -2.044542     -1.788192     -0.147920
  C      -1.488058     -1.380679      1.068274
  C      -1.661699     -2.190386      2.195153
  C      -1.160127     -1.896680      3.553552
  O      -0.663782     -2.741866      4.276430
  C      -1.476709     -0.507408      4.040909
  O      -1.516742      0.529757      3.483429
  Br     -2.001301     -0.599588      6.030121
  N      -2.351743     -3.357798      2.092764
  C      -6.455099     -5.576549      4.012035
  C      -7.455605     -6.374851      4.632989
  C      -8.760285     -5.909290      4.717624
  C      -9.086494     -4.653526      4.199680
  C      -8.043835     -3.928378      3.619302
  C      -8.269655     -2.586904      3.039230
  O      -9.315996     -1.931142      3.030380
  C      -7.007124     -1.941025      2.415423
  O      -6.245866     -1.221729      2.965349
  Br     -6.928352     -2.236098      0.489244
  N      -6.776061     -4.362747      3.516599
  C      -1.969950     -4.934872      5.847670
  C      -0.721014     -4.829392      6.486659
  C      -0.658151     -4.533175      7.838840
  C      -1.834768     -4.337220      8.560537
  C      -3.017798     -4.450968      7.849018
  C      -4.322093     -4.284752      8.535654
  O      -4.548182     -3.910326      9.660968
  C      -5.518452     -4.630795      7.659746
  O      -6.135874     -3.902071      6.905483
  Br     -6.125212     -6.422539      8.050676
  N      -3.107426     -4.744832      6.535333
  H      -3.373932     -3.205397     -1.140845
  H      -1.888957     -1.174001     -1.037044
  H      -0.911702     -0.460692      1.138546
  H      -7.212379     -7.335077      5.078176
  H      -9.520932     -6.524103      5.201486
  H     -10.094576     -4.242419      4.232928
  H       0.192009     -4.918290      5.916098
  H       0.308862     -4.430884      8.328594
  H      -1.847581     -4.098428      9.636088
  N      -4.209221     -3.252803      4.167187
  N      -4.702409     -2.324638      5.059662
  H      -5.199485     -2.801496      5.853826
  H      -5.367624     -1.699195      4.557445
  H      -3.879808     -1.734158      5.464241
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.359152381254
  N      -3.938576     -4.645916      1.259423
  C      -3.932327     -5.871780      0.470641
  C      -2.797845     -6.738191      1.012541
  N      -2.946460     -6.833162      2.494845
  C      -4.022410     -7.805938      2.843693
  C      -4.740380     -7.337470      4.096074
  N      -5.138861     -5.945895      3.872792
  Mo     -3.637559     -4.684961      3.320165
  N      -2.114380     -5.234350      4.510939
  C      -1.047356     -5.909664      3.775190
  C      -1.663935     -7.174945      3.182941
  H      -0.208779     -6.184376      4.430589
  H      -0.650180     -5.247333      2.988349
  H      -1.895787     -7.871229      4.003814
  H      -0.977607     -7.682420      2.487734
  H      -5.599017     -7.999502      4.272177
  H      -4.083332     -7.398248      4.980964
  H      -4.743270     -7.832740      2.014622
  H      -3.597601     -8.817396      2.961012
  H      -3.774387     -5.658128     -0.599631
  H      -4.908675     -6.368705      0.562908
  H      -1.838085     -6.243571      0.803265
  H      -2.773805     -7.744384      0.562997
  C      -3.032234     -3.651919      0.955088
  C      -2.851554     -2.924872     -0.227413
  C      -2.061576     -1.777076     -0.149706
  C      -1.508114     -1.366423      1.070643
  C      -1.671455     -2.182707      2.192623
  C      -1.167056     -1.922818      3.562707
  O      -0.637235     -2.799825      4.262596
  C      -1.494782     -0.546602      4.090317
  O      -1.546401      0.490980      3.545789
  Br     -1.987691     -0.700630      6.111153
  N      -2.358029     -3.347448      2.093003
  C      -6.461151     -5.571530      4.005089
  C      -7.464011     -6.368338      4.627687
  C      -8.766464     -5.896864      4.713756
  C      -9.088349     -4.644278      4.187311
  C      -8.043305     -3.927269      3.599789
  C      -8.262196     -2.597811      2.994530
  O      -9.274060     -1.980819      2.963646
  C      -7.003018     -1.960848      2.366239
  O      -6.230749     -1.225259      2.919688
  Br     -6.921166     -2.300613      0.422789
  N      -6.778064     -4.362050      3.500129
  C      -1.962518     -4.936786      5.856806
  C      -0.688931     -4.820311      6.495423
  C      -0.617613     -4.507571      7.858285
  C      -1.796413     -4.302332      8.581537
  C      -2.997103     -4.424862      7.867542
  C      -4.295704     -4.257617      8.537488
  O      -4.492686     -3.851732      9.706549
  C      -5.531127     -4.652616      7.656400
  O      -6.137308     -3.906426      6.948283
  Br     -6.159212     -6.502587      8.084899
  N      -3.095233     -4.738124      6.554900
  H      -3.375360     -3.202502     -1.139610
  H      -1.912090     -1.164166     -1.039070
  H      -0.942439     -0.438680      1.149630
  H      -7.222038     -7.331948      5.076890
  H      -9.531303     -6.507472      5.203151
  H     -10.096433     -4.231417      4.219557
  H       0.228171     -4.919233      5.918159
  H       0.356545     -4.410055      8.349832
  H      -1.802047     -4.066552      9.650400
  N      -4.210065     -3.245462      4.171208
  N      -4.705903     -2.308459      5.065837
  H      -5.219267     -2.789782      5.838963
  H      -5.348823     -1.668330      4.568314
  H      -3.910555     -1.725781      5.488812
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.361358824239
  N      -3.941792     -4.649878      1.280471
  C      -3.938378     -5.877696      0.495612
  C      -2.798883     -6.743681      1.030154
  N      -2.939991     -6.831053      2.511916
  C      -4.005305     -7.804349      2.872774
  C      -4.731055     -7.331990      4.120402
  N      -5.131556     -5.947884      3.884042
  Mo     -3.640417     -4.682274      3.339479
  N      -2.112353     -5.222417      4.519853
  C      -1.048063     -5.896562      3.774065
  C      -1.657967     -7.163552      3.192897
  H      -0.202657     -6.161963      4.414385
  H      -0.668128     -5.234472      2.983697
  H      -1.876014     -7.853378      4.013657
  H      -0.973063     -7.669343      2.493296
  H      -5.587680     -7.994490      4.296702
  H      -4.077052     -7.385496      5.004892
  H      -4.725237     -7.844369      2.049723
  H      -3.575632     -8.808090      2.999104
  H      -3.789326     -5.668379     -0.571927
  H      -4.909648     -6.375314      0.600547
  H      -1.840325     -6.249446      0.815743
  H      -2.774475     -7.755508      0.584140
  C      -3.047157     -3.653836      0.964699
  C      -2.879865     -2.921868     -0.218565
  C      -2.099135     -1.772364     -0.150608
  C      -1.535262     -1.358336      1.062730
  C      -1.684558     -2.172442      2.189538
  C      -1.141449     -1.888236      3.538505
  O      -0.604410     -2.751095      4.247016
  C      -1.421377     -0.500993      4.027772
  O      -1.462327      0.552950      3.447276
  Br     -1.887685     -0.576731      6.024599
  N      -2.364797     -3.341186      2.096634
  C      -6.455840     -5.577180      4.007447
  C      -7.455645     -6.375894      4.614745
  C      -8.759489     -5.907731      4.691406
  C      -9.082341     -4.653035      4.173301
  C      -8.038881     -3.936745      3.600293
  C      -8.242129     -2.599562      3.007520
  O      -9.260843     -1.961319      2.995700
  C      -6.981534     -1.964507      2.373922
  O      -6.185673     -1.228870      2.938788
  Br     -6.926397     -2.278159      0.478478
  N      -6.775070     -4.367284      3.506059
  C      -1.961834     -4.934668      5.869815
  C      -0.686450     -4.835354      6.511019
  C      -0.623520     -4.556159      7.867137
  C      -1.811058     -4.359512      8.584460
  C      -3.014270     -4.461103      7.868662
  C      -4.332951     -4.311796      8.522958
  O      -4.544276     -3.952327      9.640097
  C      -5.568139     -4.657278      7.636708
  O      -6.161723     -3.921748      6.900525
  Br     -6.213749     -6.446162      8.061530
  N      -3.106029     -4.744691      6.561942
  H      -3.407390     -3.203002     -1.128154
  H      -1.959653     -1.162058     -1.043569
  H      -0.966424     -0.434806      1.130147
  H      -7.212257     -7.341027      5.051713
  H      -9.522071     -6.520565      5.163719
  H     -10.088399     -4.238409      4.201570
  H       0.241228     -4.928609      5.935536
  H       0.350075     -4.475367      8.359563
  H      -1.825262     -4.153211      9.642945
  N      -4.215166     -3.239006      4.181311
  N      -4.712800     -2.298085      5.066428
  H      -5.233419     -2.759240      5.872440
  H      -5.376017     -1.653017      4.548792
  H      -3.916316     -1.732911      5.455507
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.360642528702
  N      -3.932214     -4.651132      1.265256
  C      -3.924089     -5.875383      0.471989
  C      -2.785348     -6.740465      1.014164
  N      -2.936724     -6.836154      2.498339
  C      -4.011603     -7.810330      2.845912
  C      -4.738756     -7.343633      4.097300
  N      -5.136936     -5.955625      3.869565
  Mo     -3.638398     -4.691893      3.324954
  N      -2.111967     -5.238136      4.517248
  C      -1.044405     -5.914917      3.780519
  C      -1.658100     -7.177495      3.189211
  H      -0.208255     -6.192578      4.438241
  H      -0.646132     -5.248573      2.997823
  H      -1.885347     -7.872856      4.009447
  H      -0.969161     -7.683113      2.496480
  H      -5.596792     -8.007739      4.267417
  H      -4.086918     -7.402467      4.986081
  H      -4.729004     -7.841436      2.015576
  H      -3.587392     -8.820177      2.966519
  H      -3.764766     -5.662248     -0.599494
  H      -4.901273     -6.374420      0.565583
  H      -1.823752     -6.245147      0.809215
  H      -2.758571     -7.746311      0.561344
  C      -3.028103     -3.657713      0.954027
  C      -2.849748     -2.925576     -0.227803
  C      -2.053952     -1.777450     -0.149643
  C      -1.499852     -1.369560      1.068911
  C      -1.669624     -2.183768      2.194800
  C      -1.166688     -1.902510      3.559884
  O      -0.662903     -2.757509      4.277874
  C      -1.485537     -0.507944      4.065182
  O      -1.517514      0.560114      3.503238
  Br     -2.000404     -0.613230      6.078237
  N      -2.355956     -3.352737      2.092550
  C      -6.459640     -5.580297      4.002987
  C      -7.459950     -6.371663      4.634892
  C      -8.763151     -5.895498      4.725701
  C      -9.086081     -4.642252      4.203327
  C      -8.043079     -3.926731      3.608407
  C      -8.263396     -2.587918      3.013877
  O      -9.310617     -1.904864      2.994970
  C      -6.988655     -1.970895      2.392703
  O      -6.227344     -1.253043      2.937196
  Br     -6.918964     -2.283300      0.418024
  N      -6.777173     -4.370883      3.498936
  C      -1.966818     -4.938525      5.855832
  C      -0.710049     -4.832853      6.485693
  C      -0.644325     -4.539437      7.834799
  C      -1.817807     -4.336052      8.564049
  C      -3.007688     -4.444728      7.861372
  C      -4.306879     -4.271739      8.548497
  O      -4.527503     -3.892399      9.681966
  C      -5.508768     -4.626930      7.672640
  O      -6.119776     -3.903320      6.944446
  Br     -6.116829     -6.439330      8.062169
  N      -3.102845     -4.746201      6.551436
  H      -3.375178     -3.200854     -1.144020
  H      -1.901271     -1.162582     -1.039458
  H      -0.927301     -0.446135      1.142445
  H      -7.218064     -7.330409      5.084271
  H      -9.525918     -6.501681      5.218907
  H     -10.093008     -4.226236      4.242708
  H       0.199698     -4.926231      5.906070
  H       0.322999     -4.444115      8.317951
  H      -1.824674     -4.096964      9.635442
  N      -4.217692     -3.259359      4.177652
  N      -4.717655     -2.321364      5.067050
  H      -5.214296     -2.775908      5.862278
  H      -5.383596     -1.691619      4.555287
  H      -3.935251     -1.743698      5.459234
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.362014444190
  N      -3.945614     -4.647526      1.273522
  C      -3.939418     -5.873703      0.490753
  C      -2.799812     -6.734096      1.022438
  N      -2.939870     -6.830314      2.501894
  C      -4.003592     -7.810325      2.857184
  C      -4.727530     -7.343596      4.108120
  N      -5.133103     -5.956163      3.879315
  Mo     -3.641928     -4.680961      3.335488
  N      -2.113121     -5.217902      4.519853
  C      -1.047157     -5.889263      3.775477
  C      -1.656274     -7.158649      3.187087
  H      -0.199304     -6.156165      4.420456
  H      -0.662853     -5.221634      2.988582
  H      -1.880039     -7.855710      4.007813
  H      -0.966770     -7.659458      2.491727
  H      -5.581549     -8.008895      4.288142
  H      -4.069454     -7.396319      4.992880
  H      -4.724018     -7.849378      2.030491
  H      -3.566452     -8.814581      2.978688
  H      -3.788957     -5.661187     -0.579098
  H      -4.911061     -6.376200      0.589370
  H      -1.843900     -6.237155      0.807757
  H      -2.776578     -7.739252      0.574032
  C      -3.044053     -3.652119      0.963898
  C      -2.866872     -2.928154     -0.218833
  C      -2.082549     -1.778488     -0.144393
  C      -1.527657     -1.362132      1.070899
  C      -1.684208     -2.176647      2.192728
  C      -1.150782     -1.908668      3.547405
  O      -0.612502     -2.782070      4.237268
  C      -1.438329     -0.531086      4.055844
  O      -1.474106      0.485662      3.487271
  Br     -1.899283     -0.637723      6.075411
  N      -2.370010     -3.342548      2.097950
  C      -6.456564     -5.580143      4.006382
  C      -7.463216     -6.380614      4.616491
  C      -8.766714     -5.907640      4.698250
  C      -9.081611     -4.648484      4.180367
  C      -8.030655     -3.926676      3.604066
  C      -8.246147     -2.583809      3.013956
  O      -9.288460     -1.944717      3.002587
  C      -6.992367     -1.961798      2.357676
  O      -6.200134     -1.246145      2.895789
  Br     -6.946767     -2.316770      0.471311
  N      -6.765133     -4.363586      3.508871
  C      -1.967664     -4.936527      5.862713
  C      -0.711328     -4.837858      6.499976
  C      -0.645467     -4.533094      7.854647
  C      -1.820219     -4.331539      8.574389
  C      -3.010482     -4.447671      7.865886
  C      -4.311062     -4.298766      8.535625
  O      -4.517690     -3.919094      9.687075
  C      -5.534498     -4.653308      7.651402
  O      -6.116287     -3.898024      6.911087
  Br     -6.194326     -6.455071      8.061559
  N      -3.100039     -4.738415      6.558245
  H      -3.388922     -3.209663     -1.130241
  H      -1.933597     -1.166583     -1.033612
  H      -0.962760     -0.434549      1.142060
  H      -7.225122     -7.346816      5.059602
  H      -9.536878     -6.520387      5.178444
  H     -10.088903     -4.235224      4.215391
  H       0.201865     -4.940604      5.928216
  H       0.322613     -4.438001      8.345746
  H      -1.829994     -4.103610      9.641835
  N      -4.214293     -3.237179      4.176524
  N      -4.711200     -2.290876      5.060664
  H      -5.238287     -2.768665      5.841245
  H      -5.352008     -1.649750      4.563402
  H      -3.911712     -1.722060      5.470638
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.359830198360
  N      -3.935145     -4.648832      1.274044
  C      -3.932877     -5.874207      0.482462
  C      -2.796927     -6.744089      1.023846
  N      -2.945004     -6.833985      2.506769
  C      -4.016549     -7.805933      2.862126
  C      -4.737899     -7.331801      4.110640
  N      -5.135054     -5.945179      3.877082
  Mo     -3.639083     -4.684790      3.332625
  N      -2.112491     -5.232283      4.511585
  C      -1.047635     -5.908621      3.770175
  C      -1.662571     -7.174733      3.190653
  H      -0.204195     -6.178943      4.415717
  H      -0.661862     -5.248406      2.978495
  H      -1.889176     -7.864165      4.014367
  H      -0.976895     -7.687113      2.495498
  H      -5.596655     -7.991584      4.284860
  H      -4.083882     -7.389482      4.994518
  H      -4.737084     -7.840068      2.036291
  H      -3.591910     -8.814529      2.986073
  H      -3.778319     -5.661878     -0.586425
  H      -4.908863     -6.368561      0.581452
  H      -1.834436     -6.251169      0.815407
  H      -2.771335     -7.753901      0.575349
  C      -3.037451     -3.653916      0.960256
  C      -2.863619     -2.922411     -0.222569
  C      -2.077132     -1.773766     -0.149279
  C      -1.518601     -1.362893      1.066978
  C      -1.677085     -2.176133      2.194067
  C      -1.158191     -1.892446      3.547424
  O      -0.659316     -2.733459      4.271985
  C      -1.455594     -0.504325      4.047788
  O      -1.486507      0.559904      3.490439
  Br     -1.972227     -0.610954      6.026563
  N      -2.357983     -3.344325      2.096054
  C      -6.458262     -5.576296      4.003409
  C      -7.454755     -6.369019      4.624030
  C      -8.755599     -5.898395      4.706314
  C      -9.082502     -4.647833      4.183187
  C      -8.044815     -3.937393      3.596247
  C      -8.250008     -2.606413      3.002968
  O      -9.238854     -1.971537      2.995127
  C      -6.990071     -1.964119      2.374859
  O      -6.211586     -1.220350      2.937089
  Br     -6.921169     -2.262018      0.414336
  N      -6.783085     -4.373216      3.492003
  C      -1.961391     -4.936465      5.860203
  C      -0.679421     -4.831855      6.503862
  C      -0.612356     -4.542430      7.861553
  C      -1.801249     -4.337354      8.579634
  C      -3.005732     -4.443669      7.863166
  C      -4.319887     -4.285420      8.530486
  O      -4.527518     -3.916345      9.660809
  C      -5.559688     -4.648625      7.650944
  O      -6.177193     -3.916609      6.928666
  Br     -6.191634     -6.477120      8.089645
  N      -3.104114     -4.743963      6.550446
  H      -3.388474     -3.201056     -1.134469
  H      -1.933151     -1.162663     -1.041475
  H      -0.950211     -0.439306      1.137735
  H      -7.210991     -7.329786      5.069534
  H      -9.513083     -6.506939      5.189990
  H     -10.087376     -4.230771      4.217870
  H       0.249023     -4.931029      5.928468
  H       0.364189     -4.461066      8.353608
  H      -1.814960     -4.121327      9.640064
  N      -4.213796     -3.246207      4.182862
  N      -4.711227     -2.316719      5.072014
  H      -5.210357     -2.782828      5.870728
  H      -5.377288     -1.690797      4.554348
  H      -3.916586     -1.730210      5.472109
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.362845046040
  N      -3.940498     -4.648696      1.262890
  C      -3.933328     -5.875374      0.473008
  C      -2.792474     -6.740319      1.012158
  N      -2.939281     -6.833653      2.495705
  C      -4.010063     -7.810475      2.844871
  C      -4.740332     -7.344328      4.093344
  N      -5.137105     -5.957326      3.863018
  Mo     -3.640556     -4.690617      3.323879
  N      -2.115071     -5.237168      4.519785
  C      -1.048500     -5.911565      3.778343
  C      -1.659769     -7.172587      3.184497
  H      -0.208431     -6.186170      4.430015
  H      -0.655116     -5.242438      2.995783
  H      -1.880869     -7.867387      4.001175
  H      -0.973805     -7.673592      2.487840
  H      -5.598886     -8.008498      4.262149
  H      -4.090306     -7.402981      4.982958
  H      -4.726261     -7.846268      2.015445
  H      -3.582690     -8.816794      2.968165
  H      -3.776739     -5.665442     -0.596665
  H      -4.907159     -6.374801      0.569845
  H      -1.832239     -6.244991      0.804343
  H      -2.766541     -7.748904      0.560011
  C      -3.036744     -3.654276      0.953842
  C      -2.860069     -2.918264     -0.227159
  C      -2.068852     -1.770549     -0.148475
  C      -1.509589     -1.364704      1.073107
  C      -1.671723     -2.184600      2.197138
  C      -1.150952     -1.915949      3.565556
  O      -0.617282     -2.805667      4.267232
  C      -1.454838     -0.518376      4.081039
  O      -1.481182      0.545451      3.526663
  Br     -1.965440     -0.623181      6.093190
  N      -2.359707     -3.350896      2.092750
  C      -6.460200     -5.581400      3.999288
  C      -7.458421     -6.374146      4.630069
  C      -8.761611     -5.901799      4.723407
  C      -9.085795     -4.648542      4.201248
  C      -8.044920     -3.935145      3.608396
  C      -8.262986     -2.600991      3.014163
  O      -9.291589     -1.943748      3.003774
  C      -6.998174     -1.983455      2.386372
  O      -6.218448     -1.247825      2.940248
  Br     -6.943620     -2.305173      0.451882
  N      -6.779442     -4.371153      3.498961
  C      -1.966220     -4.939900      5.864520
  C      -0.697782     -4.833468      6.502125
  C      -0.632807     -4.530728      7.854328
  C      -1.813399     -4.319401      8.576792
  C      -3.011324     -4.435502      7.865722
  C      -4.319951     -4.261525      8.532787
  O      -4.541925     -3.875955      9.658366
  C      -5.529142     -4.630416      7.649174
  O      -6.137497     -3.913751      6.911047
  Br     -6.127042     -6.415414      8.052761
  N      -3.105851     -4.744539      6.558292
  H      -3.386970     -3.192698     -1.143340
  H      -1.920579     -1.155024     -1.038556
  H      -0.936111     -0.442097      1.150244
  H      -7.212526     -7.335223      5.075806
  H      -9.522938     -6.509692      5.214486
  H     -10.092265     -4.232782      4.240445
  H       0.222203     -4.935000      5.926310
  H       0.337978     -4.436350      8.343582
  H      -1.821335     -4.077009      9.642993
  N      -4.214643     -3.260899      4.178642
  N      -4.713054     -2.308724      5.059330
  H      -5.233040     -2.758612      5.857360
  H      -5.370380     -1.660205      4.533352
  H      -3.920523     -1.746449      5.453861
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.359578209429
  N      -3.937430     -4.649633      1.286095
  C      -3.931397     -5.872213      0.497972
  C      -2.794597     -6.732937      1.027915
  N      -2.939544     -6.833684      2.506408
  C      -4.009404     -7.809372      2.855856
  C      -4.732004     -7.343971      4.109012
  N      -5.136023     -5.954032      3.886704
  Mo     -3.640451     -4.686619      3.343143
  N      -2.109449     -5.224455      4.513619
  C      -1.043178     -5.901355      3.776073
  C      -1.658513     -7.170055      3.192419
  H      -0.202700     -6.171157      4.430529
  H      -0.652043     -5.239472      2.988658
  H      -1.887593     -7.864345      4.016178
  H      -0.969865     -7.679512      2.498958
  H      -5.587477     -8.007949      4.283669
  H      -4.075909     -7.402791      4.994558
  H      -4.730466     -7.838944      2.027998
  H      -3.579157     -8.818471      2.972406
  H      -3.779945     -5.654303     -0.570584
  H      -4.904033     -6.372630      0.595630
  H      -1.839502     -6.234028      0.817306
  H      -2.769994     -7.734450      0.577151
  C      -3.034425     -3.658280      0.972238
  C      -2.849266     -2.942904     -0.212013
  C      -2.055655     -1.797606     -0.142832
  C      -1.506822     -1.376204      1.066712
  C      -1.678188     -2.178051      2.194037
  C      -1.167413     -1.885492      3.541796
  O      -0.675668     -2.718916      4.263365
  C      -1.461321     -0.505261      4.018404
  O      -1.482116      0.521310      3.427229
  Br     -1.961307     -0.603183      6.030305
  N      -2.365801     -3.344413      2.106531
  C      -6.459051     -5.578652      4.009432
  C      -7.465858     -6.382398      4.615958
  C      -8.769769     -5.909963      4.696557
  C      -9.087465     -4.649565      4.183662
  C      -8.037442     -3.922266      3.606543
  C      -8.253482     -2.573444      3.017830
  O      -9.312377     -1.920000      2.994091
  C      -6.980164     -1.929802      2.385579
  O      -6.216788     -1.219156      2.934185
  Br     -6.893924     -2.246362      0.462115
  N      -6.772041     -4.363351      3.508140
  C      -1.964880     -4.931068      5.852764
  C      -0.714351     -4.822403      6.484119
  C      -0.648107     -4.525986      7.832344
  C      -1.820391     -4.338367      8.554559
  C      -3.007992     -4.455921      7.852846
  C      -4.305108     -4.310755      8.531464
  O      -4.504935     -3.930207      9.670446
  C      -5.529836     -4.666809      7.660385
  O      -6.131133     -3.909189      6.948723
  Br     -6.174346     -6.516109      8.067114
  N      -3.098631     -4.743584      6.548868
  H      -3.366963     -3.228087     -1.122336
  H      -1.898364     -1.193179     -1.034191
  H      -0.936940     -0.452359      1.130901
  H      -7.229236     -7.347926      5.055415
  H      -9.537651     -6.526012      5.173252
  H     -10.094436     -4.235665      4.217777
  H       0.192827     -4.913785      5.907687
  H       0.318406     -4.425757      8.316870
  H      -1.831366     -4.114400      9.618276
  N      -4.216714     -3.238293      4.188997
  N      -4.712286     -2.306579      5.078901
  H      -5.195291     -2.789745      5.874773
  H      -5.377232     -1.693471      4.601449
  H      -3.922757     -1.710131      5.466737
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364669834331
  N      -3.937849     -4.647160      1.269308
  C      -3.932385     -5.870947      0.477319
  C      -2.794567     -6.739021      1.017687
  N      -2.943919     -6.835008      2.500664
  C      -4.014956     -7.810802      2.850801
  C      -4.739723     -7.342625      4.100758
  N      -5.138047     -5.954670      3.871564
  Mo     -3.641381     -4.688612      3.329534
  N      -2.114171     -5.234788      4.519562
  C      -1.048810     -5.909027      3.777667
  C      -1.663095     -7.174004      3.189578
  H      -0.206635     -6.183409      4.425332
  H      -0.658449     -5.242847      2.991888
  H      -1.892362     -7.868309      4.011403
  H      -0.973467     -7.681731      2.496626
  H      -5.597851     -8.004910      4.273146
  H      -4.085973     -7.401783      4.986880
  H      -4.733568     -7.844315      2.022506
  H      -3.587777     -8.818962      2.972668
  H      -3.774804     -5.656719     -0.593026
  H      -4.908991     -6.369078      0.571626
  H      -1.832616     -6.245017      0.811175
  H      -2.769036     -7.745435      0.565208
  C      -3.037609     -3.651504      0.960796
  C      -2.860032     -2.919802     -0.220609
  C      -2.075253     -1.769796     -0.143449
  C      -1.521736     -1.358381      1.075435
  C      -1.681454     -2.174743      2.199262
  C      -1.161184     -1.897906      3.557976
  O      -0.641312     -2.763104      4.266609
  C      -1.455791     -0.510270      4.063938
  O      -1.486786      0.531787      3.500462
  Br     -1.947714     -0.610653      6.062895
  N      -2.364087     -3.343268      2.098847
  C      -6.461617     -5.580143      4.000066
  C      -7.462232     -6.370774      4.626368
  C      -8.763471     -5.895297      4.712677
  C      -9.083168     -4.641844      4.188355
  C      -8.039668     -3.932120      3.597679
  C      -8.247569     -2.596912      3.001432
  O      -9.268660     -1.941061      2.987281
  C      -6.984464     -1.982719      2.366356
  O      -6.202857     -1.258688      2.915290
  Br     -6.928789     -2.313738      0.436717
  N      -6.776786     -4.372617      3.491747
  C      -1.964329     -4.941601      5.863417
  C      -0.697873     -4.834042      6.496824
  C      -0.629631     -4.531034      7.850376
  C      -1.806961     -4.326589      8.575015
  C      -3.002901     -4.443913      7.869099
  C      -4.306692     -4.280138      8.542816
  O      -4.520367     -3.896952      9.677375
  C      -5.527224     -4.640861      7.661122
  O      -6.139486     -3.905204      6.935068
  Br     -6.149247     -6.463869      8.070897
  N      -3.099547     -4.748851      6.560366
  H      -3.381820     -3.198316     -1.135083
  H      -1.927809     -1.156431     -1.033815
  H      -0.954174     -0.432762      1.149881
  H      -7.220729     -7.332518      5.074165
  H      -9.527048     -6.501287      5.201230
  H     -10.088072     -4.223709      4.225745
  H       0.219385     -4.932402      5.919641
  H       0.341712     -4.435269      8.337164
  H      -1.813780     -4.092973      9.640015
  N      -4.217154     -3.253513      4.181806
  N      -4.717992     -2.314076      5.065512
  H      -5.233338     -2.777024      5.854949
  H      -5.371088     -1.679640      4.547861
  H      -3.925896     -1.740416      5.468231
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.362371067626
  N      -3.943441     -4.654377      1.288737
  C      -3.936588     -5.880368      0.501418
  C      -2.795995     -6.738291      1.024450
  N      -2.933206     -6.839773      2.500293
  C      -4.001118     -7.814554      2.851037
  C      -4.728662     -7.350950      4.102417
  N      -5.128935     -5.962005      3.881336
  Mo     -3.641359     -4.690536      3.347011
  N      -2.109899     -5.234906      4.500109
  C      -1.039555     -5.912506      3.765050
  C      -1.651711     -7.176552      3.179635
  H      -0.201257     -6.173420      4.430423
  H      -0.647216     -5.250453      2.976235
  H      -1.863640     -7.867098      3.997104
  H      -0.976984     -7.681094      2.476708
  H      -5.584882     -8.016837      4.267793
  H      -4.080099     -7.413521      4.992590
  H      -4.720956     -7.847758      2.025538
  H      -3.570519     -8.819928      2.968243
  H      -3.787068     -5.665930     -0.563479
  H      -4.904466     -6.380772      0.605153
  H      -1.846405     -6.232060      0.811353
  H      -2.769738     -7.742165      0.572220
  C      -3.034646     -3.668347      0.971514
  C      -2.848891     -2.956438     -0.217479
  C      -2.041731     -1.815716     -0.154109
  C      -1.486656     -1.394246      1.057383
  C      -1.671300     -2.189278      2.193681
  C      -1.173003     -1.889330      3.557159
  O      -0.685278     -2.746385      4.298268
  C      -1.474708     -0.483090      4.020853
  O      -1.456174      0.571850      3.452241
  Br     -2.065594     -0.558281      6.028363
  N      -2.365821     -3.351792      2.107735
  C      -6.450783     -5.587671      4.009753
  C      -7.457308     -6.400769      4.606321
  C      -8.762533     -5.935581      4.701908
  C      -9.087448     -4.668329      4.208434
  C      -8.042704     -3.932905      3.632368
  C      -8.269119     -2.579221      3.057807
  O      -9.311041     -1.963335      3.045409
  C      -6.995257     -1.889161      2.433195
  O      -6.212316     -1.167159      3.002668
  Br     -6.912084     -2.137403      0.510243
  N      -6.776186     -4.367639      3.522362
  C      -1.964491     -4.936755      5.843697
  C      -0.701717     -4.837981      6.495756
  C      -0.642646     -4.543296      7.848395
  C      -1.830037     -4.331297      8.558104
  C      -3.024089     -4.437395      7.835094
  C      -4.340471     -4.266404      8.493222
  O      -4.554740     -3.865078      9.620389
  C      -5.555522     -4.659056      7.611459
  O      -6.161734     -3.929740      6.881764
  Br     -6.146763     -6.457241      8.031493
  N      -3.109947     -4.737240      6.527759
  H      -3.371145     -3.244173     -1.128775
  H      -1.878999     -1.217623     -1.050977
  H      -0.899815     -0.480795      1.120668
  H      -7.214974     -7.371094      5.031231
  H      -9.525340     -6.561837      5.173799
  H     -10.094433     -4.250841      4.248633
  H       0.219996     -4.945725      5.929279
  H       0.327600     -4.461885      8.345413
  H      -1.848865     -4.097768      9.622667
  N      -4.208842     -3.249113      4.201622
  N      -4.689618     -2.285971      5.076167
  H      -5.142907     -2.740899      5.907457
  H      -5.399877     -1.662668      4.595606
  H      -3.901073     -1.678174      5.418305
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364483679397
  N      -3.944143     -4.645566      1.271974
  C      -3.938904     -5.872202      0.483680
  C      -2.798053     -6.734668      1.017659
  N      -2.942099     -6.829246      2.499417
  C      -4.012108     -7.807047      2.848357
  C      -4.741082     -7.343335      4.098133
  N      -5.141473     -5.956052      3.871443
  Mo     -3.646534     -4.686149      3.331370
  N      -2.117443     -5.229492      4.516073
  C      -1.051993     -5.905468      3.774975
  C      -1.662844     -7.167745      3.184602
  H      -0.213696     -6.180723      4.426411
  H      -0.658566     -5.240199      2.990970
  H      -1.884362     -7.862312      4.002632
  H      -0.977871     -7.669182      2.486409
  H      -5.598767     -8.007163      4.270762
  H      -4.088183     -7.400443      4.985538
  H      -4.729318     -7.840238      2.019304
  H      -3.582173     -8.813618      2.968274
  H      -3.788849     -5.661492     -0.584919
  H      -4.909969     -6.371255      0.584097
  H      -1.840348     -6.237696      0.808285
  H      -2.771596     -7.742648      0.566843
  C      -3.036667     -3.654474      0.961447
  C      -2.851952     -2.929784     -0.222081
  C      -2.055093     -1.786804     -0.144545
  C      -1.501332     -1.375395      1.074279
  C      -1.674688     -2.184707      2.199781
  C      -1.164728     -1.910661      3.562455
  O      -0.649389     -2.775938      4.271356
  C      -1.477617     -0.526032      4.069368
  O      -1.525588      0.527492      3.505189
  Br     -1.928147     -0.649066      6.099909
  N      -2.366229     -3.347160      2.099522
  C      -6.463397     -5.582153      4.002742
  C      -7.464351     -6.374156      4.626964
  C      -8.766127     -5.897758      4.712276
  C      -9.085748     -4.644453      4.188636
  C      -8.040989     -3.932067      3.599586
  C      -8.250612     -2.595870      3.005064
  O      -9.276251     -1.944335      2.988796
  C      -6.980843     -1.973590      2.381260
  O      -6.209810     -1.242680      2.939764
  Br     -6.905615     -2.287389      0.448870
  N      -6.778278     -4.373007      3.498342
  C      -1.968045     -4.931505      5.859191
  C      -0.698771     -4.817137      6.489864
  C      -0.628580     -4.511368      7.837931
  C      -1.808622     -4.309820      8.562945
  C      -3.008004     -4.436869      7.860570
  C      -4.312335     -4.279183      8.529939
  O      -4.522299     -3.882058      9.654201
  C      -5.533242     -4.658345      7.657270
  O      -6.142369     -3.934592      6.923176
  Br     -6.132345     -6.471070      8.060746
  N      -3.106650     -4.746725      6.557310
  H      -3.373599     -3.206969     -1.137730
  H      -1.897957     -1.177094     -1.034938
  H      -0.925948     -0.454682      1.146971
  H      -7.224621     -7.334703      5.075522
  H      -9.530340     -6.504245      5.199599
  H     -10.091663     -4.229005      4.224399
  H       0.218510     -4.911391      5.909084
  H       0.344082     -4.409976      8.319706
  H      -1.816923     -4.067610      9.623553
  N      -4.218919     -3.252916      4.185021
  N      -4.716822     -2.312854      5.075233
  H      -5.231880     -2.780158      5.864408
  H      -5.362973     -1.680247      4.566543
  H      -3.920589     -1.741672      5.483895
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.362501291487
  N      -3.939200     -4.648344      1.273507
  C      -3.929278     -5.865022      0.472396
  C      -2.788784     -6.733353      1.014773
  N      -2.940822     -6.840485      2.497744
  C      -4.011275     -7.819406      2.843953
  C      -4.738094     -7.353749      4.094079
  N      -5.135964     -5.964098      3.867064
  Mo     -3.642156     -4.695308      3.334350
  N      -2.115136     -5.247142      4.528041
  C      -1.045073     -5.910276      3.785394
  C      -1.657131     -7.178159      3.190081
  H      -0.200441     -6.182496      4.432506
  H      -0.658223     -5.236849      3.001398
  H      -1.890432     -7.881608      4.011324
  H      -0.961323     -7.683986      2.497941
  H      -5.597357     -8.017645      4.257160
  H      -4.087838     -7.419792      4.983006
  H      -4.729046     -7.854063      2.012891
  H      -3.583997     -8.828678      2.967212
  H      -3.765153     -5.641708     -0.600030
  H      -4.910437     -6.367208      0.559116
  H      -1.826322     -6.234408      0.814057
  H      -2.758737     -7.734127      0.554313
  C      -3.046807     -3.648815      0.967641
  C      -2.874433     -2.913696     -0.213144
  C      -2.097350     -1.759576     -0.140835
  C      -1.542138     -1.346021      1.075820
  C      -1.692814     -2.162826      2.201245
  C      -1.165816     -1.866155      3.550971
  O      -0.643133     -2.714426      4.272998
  C      -1.441319     -0.472387      4.031948
  O      -1.441232      0.554839      3.461769
  Br     -1.999699     -0.511199      5.981701
  N      -2.372188     -3.335427      2.106280
  C      -6.461926     -5.586544      3.992393
  C      -7.466232     -6.371373      4.623403
  C      -8.764366     -5.888150      4.719123
  C      -9.078312     -4.631878      4.196803
  C      -8.034627     -3.932799      3.595087
  C      -8.236359     -2.598636      2.988295
  O      -9.250503     -1.929382      2.970907
  C      -6.976887     -1.999188      2.340078
  O      -6.171690     -1.305295      2.879863
  Br     -6.954765     -2.338033      0.404213
  N      -6.774356     -4.381308      3.476433
  C      -1.963757     -4.964575      5.874437
  C      -0.705927     -4.877572      6.512390
  C      -0.635141     -4.573146      7.874919
  C      -1.803604     -4.358639      8.597570
  C      -2.993106     -4.460812      7.886554
  C      -4.293943     -4.275330      8.564723
  O      -4.509898     -3.894788      9.704216
  C      -5.514404     -4.615982      7.677479
  O      -6.134678     -3.864389      6.966821
  Br     -6.148312     -6.449243      8.080755
  N      -3.089127     -4.755912      6.572417
  H      -3.397793     -3.195894     -1.125007
  H      -1.958027     -1.147052     -1.033464
  H      -0.977427     -0.418076      1.149463
  H      -7.226690     -7.337425      5.067678
  H      -9.529794     -6.488691      5.214058
  H     -10.078984     -4.202453      4.242513
  H       0.205636     -4.990363      5.941726
  H       0.334366     -4.486792      8.369531
  H      -1.805605     -4.127039      9.668449
  N      -4.217718     -3.263750      4.193772
  N      -4.716040     -2.311290      5.064672
  H      -5.230018     -2.763751      5.863735
  H      -5.383602     -1.673650      4.533790
  H      -3.931966     -1.733323      5.447218
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364761841078
  N      -3.936563     -4.649693      1.273335
  C      -3.927593     -5.874063      0.482142
  C      -2.789801     -6.740448      1.021104
  N      -2.940256     -6.839361      2.503286
  C      -4.011492     -7.814551      2.851718
  C      -4.741190     -7.346289      4.099266
  N      -5.137510     -5.957967      3.869959
  Mo     -3.640137     -4.691662      3.333453
  N      -2.110468     -5.236695      4.519134
  C      -1.044937     -5.912631      3.777494
  C      -1.660035     -7.177983      3.192129
  H      -0.202256     -6.184518      4.426451
  H      -0.656038     -5.247414      2.990718
  H      -1.889213     -7.868556      4.015831
  H      -0.971750     -7.690018      2.500580
  H      -5.599800     -8.008595      4.267465
  H      -4.091978     -7.406260      4.988566
  H      -4.727161     -7.850502      2.021894
  H      -3.583870     -8.821504      2.975905
  H      -3.769861     -5.659984     -0.587200
  H      -4.902395     -6.374256      0.575665
  H      -1.829584     -6.244521      0.814529
  H      -2.763635     -7.745690      0.566721
  C      -3.038729     -3.653361      0.963968
  C      -2.862705     -2.922174     -0.218263
  C      -2.079156     -1.771411     -0.144748
  C      -1.525559     -1.358277      1.072619
  C      -1.684973     -2.173647      2.197972
  C      -1.165124     -1.891214      3.555690
  O      -0.650470     -2.751785      4.273371
  C      -1.454393     -0.496444      4.050783
  O      -1.453590      0.548883      3.483414
  Br     -2.000717     -0.589705      6.049714
  N      -2.366426     -3.342702      2.102381
  C      -6.460452     -5.580991      3.996512
  C      -7.461601     -6.375406      4.618509
  C      -8.762106     -5.899598      4.711212
  C      -9.081281     -4.641672      4.194981
  C      -8.038911     -3.928898      3.603954
  C      -8.254208     -2.591980      3.007478
  O      -9.281522     -1.944958      2.987487
  C      -6.990572     -1.965185      2.375012
  O      -6.210908     -1.242382      2.928451
  Br     -6.933768     -2.276745      0.442524
  N      -6.776129     -4.370357      3.492300
  C      -1.961718     -4.943986      5.863374
  C      -0.694797     -4.842802      6.499631
  C      -0.630296     -4.546936      7.851094
  C      -1.809103     -4.336265      8.572937
  C      -3.004606     -4.445388      7.865887
  C      -4.309826     -4.271035      8.535991
  O      -4.525922     -3.879621      9.666256
  C      -5.526513     -4.635863      7.656255
  O      -6.140665     -3.903037      6.932815
  Br     -6.139436     -6.455628      8.072055
  N      -3.098284     -4.749056      6.558250
  H      -3.385181     -3.202734     -1.131849
  H      -1.932992     -1.160047     -1.036863
  H      -0.957362     -0.433579      1.145542
  H      -7.219141     -7.341396      5.056213
  H      -9.525465     -6.508530      5.196803
  H     -10.085313     -4.220942      4.236181
  H       0.224745     -4.945628      5.926123
  H       0.340405     -4.460157      8.338935
  H      -1.817373     -4.105356      9.635874
  N      -4.213406     -3.255653      4.187236
  N      -4.713447     -2.312068      5.063697
  H      -5.228876     -2.773009      5.858654
  H      -5.370014     -1.682760      4.545255
  H      -3.919319     -1.731478      5.463868
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.363644110510
  N      -3.953887     -4.644626      1.282796
  C      -3.952037     -5.864907      0.487745
  C      -2.809920     -6.726917      1.010088
  N      -2.946407     -6.827381      2.488686
  C      -4.012170     -7.809739      2.834143
  C      -4.739552     -7.355250      4.087463
  N      -5.143253     -5.966938      3.868332
  Mo     -3.647576     -4.696644      3.340604
  N      -2.125121     -5.249769      4.516109
  C      -1.057904     -5.914639      3.772219
  C      -1.665741     -7.170724      3.165214
  H      -0.221862     -6.193808      4.422051
  H      -0.665491     -5.243922      2.995196
  H      -1.880093     -7.876936      3.971017
  H      -0.985424     -7.656390      2.455735
  H      -5.596957     -8.020334      4.255943
  H      -4.085430     -7.417384      4.973466
  H      -4.731433     -7.836647      2.006482
  H      -3.579067     -8.816249      2.945127
  H      -3.807752     -5.645799     -0.577952
  H      -4.920449     -6.364076      0.591675
  H      -1.856517     -6.225256      0.799225
  H      -2.781825     -7.732834      0.558595
  C      -3.042089     -3.653179      0.976743
  C      -2.854603     -2.924704     -0.203631
  C      -2.053063     -1.783493     -0.118787
  C      -1.495809     -1.379419      1.100809
  C      -1.667815     -2.195003      2.222449
  C      -1.148105     -1.930808      3.583552
  O      -0.636313     -2.797353      4.283660
  C      -1.450825     -0.553629      4.098924
  O      -1.518697      0.500834      3.539548
  Br     -1.867473     -0.669102      6.122220
  N      -2.366337     -3.354713      2.114583
  C      -6.465635     -5.593656      4.006678
  C      -7.465419     -6.383722      4.631790
  C      -8.766319     -5.903345      4.720828
  C      -9.088879     -4.651532      4.197450
  C      -8.045175     -3.942145      3.603229
  C      -8.243209     -2.606386      3.006540
  O      -9.256642     -1.938805      3.016209
  C      -6.967700     -1.997133      2.358774
  O      -6.183776     -1.259350      2.892072
  Br     -6.918713     -2.336276      0.431276
  N      -6.783924     -4.384694      3.502129
  C      -1.970678     -4.942623      5.856049
  C      -0.707816     -4.816588      6.486343
  C      -0.628277     -4.471890      7.838525
  C      -1.802344     -4.262669      8.564172
  C      -3.002738     -4.420510      7.856816
  C      -4.309118     -4.259222      8.519497
  O      -4.524348     -3.866778      9.644974
  C      -5.528200     -4.653723      7.633458
  O      -6.144396     -3.937016      6.894916
  Br     -6.110478     -6.466511      8.029125
  N      -3.106903     -4.749313      6.554624
  H      -3.375760     -3.196334     -1.120330
  H      -1.894520     -1.167509     -1.004692
  H      -0.917672     -0.459434      1.176260
  H      -7.229014     -7.343995      5.079734
  H      -9.529095     -6.508821      5.211518
  H     -10.094917     -4.236870      4.237658
  H       0.200888     -4.919800      5.903585
  H       0.344781     -4.347005      8.322311
  H      -1.806365     -3.986323      9.629338
  N      -4.226630     -3.272158      4.207845
  N      -4.728533     -2.299388      5.066943
  H      -5.261799     -2.733366      5.853594
  H      -5.353035     -1.650016      4.536919
  H      -3.945373     -1.743478      5.469492
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364717981225
  N      -3.945618     -4.642214      1.272155
  C      -3.938904     -5.865685      0.479162
  C      -2.797551     -6.729899      1.013410
  N      -2.942780     -6.829296      2.494686
  C      -4.011317     -7.809459      2.840678
  C      -4.739152     -7.348501      4.091174
  N      -5.140158     -5.961082      3.865960
  Mo     -3.645490     -4.688469      3.332484
  N      -2.119244     -5.239005      4.515930
  C      -1.049641     -5.910685      3.777312
  C      -1.662270     -7.171264      3.178511
  H      -0.213233     -6.192360      4.433928
  H      -0.648971     -5.240227      2.997550
  H      -1.886075     -7.872790      3.992692
  H      -0.976157     -7.669222      2.477976
  H      -5.597619     -8.012122      4.259942
  H      -4.086592     -7.408896      4.978467
  H      -4.729116     -7.841081      2.012362
  H      -3.579274     -8.815790      2.957176
  H      -3.784690     -5.649727     -0.590455
  H      -4.913343     -6.365212      0.576182
  H      -1.839239     -6.230034      0.806788
  H      -2.767687     -7.735995      0.560862
  C      -3.035663     -3.653042      0.963969
  C      -2.849468     -2.927904     -0.218443
  C      -2.051754     -1.785358     -0.138838
  C      -1.498810     -1.375522      1.080341
  C      -1.671579     -2.185763      2.205555
  C      -1.159710     -1.913060      3.567998
  O      -0.648919     -2.782110      4.276764
  C      -1.464072     -0.527519      4.076892
  O      -1.509796      0.521120      3.517409
  Br     -1.936672     -0.630707      6.081627
  N      -2.363731     -3.348706      2.101691
  C      -6.461860     -5.585916      4.006915
  C      -7.459616     -6.374389      4.640586
  C      -8.760466     -5.895825      4.731750
  C      -9.083450     -4.643361      4.205649
  C      -8.042399     -3.933854      3.607327
  C      -8.250051     -2.595972      3.017680
  O      -9.268934     -1.934544      3.022809
  C      -6.981761     -1.984357      2.369373
  O      -6.190436     -1.261915      2.906796
  Br     -6.934445     -2.321816      0.442013
  N      -6.780909     -4.378005      3.498167
  C      -1.967820     -4.933877      5.857375
  C      -0.701224     -4.814900      6.491902
  C      -0.634954     -4.503544      7.838237
  C      -1.817264     -4.301237      8.558660
  C      -3.012151     -4.432580      7.854575
  C      -4.321965     -4.277943      8.522818
  O      -4.540007     -3.895340      9.657617
  C      -5.537060     -4.651710      7.640859
  O      -6.149472     -3.922792      6.909976
  Br     -6.144437     -6.468813      8.050465
  N      -3.107332     -4.747436      6.551287
  H      -3.369466     -3.204320     -1.134076
  H      -1.893685     -1.174132     -1.027828
  H      -0.922426     -0.455718      1.152904
  H      -7.218123     -7.333315      5.094311
  H      -9.521581     -6.500025      5.228241
  H     -10.088813     -4.226357      4.248337
  H       0.216924     -4.914345      5.914901
  H       0.335912     -4.400870      8.321890
  H      -1.831802     -4.061087      9.615810
  N      -4.218700     -3.257187      4.192153
  N      -4.716833     -2.308595      5.070768
  H      -5.229639     -2.765417      5.863596
  H      -5.369215     -1.673301      4.551875
  H      -3.924972     -1.733741      5.470065
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364179932742
  N      -3.929401     -4.652807      1.275256
  C      -3.926334     -5.874503      0.481885
  C      -2.792562     -6.744516      1.019928
  N      -2.945824     -6.845470      2.502219
  C      -4.022897     -7.816415      2.847626
  C      -4.751433     -7.345470      4.095705
  N      -5.141795     -5.953735      3.869330
  Mo     -3.641647     -4.694164      3.333308
  N      -2.112464     -5.239229      4.526508
  C      -1.049596     -5.917865      3.784587
  C      -1.666375     -7.183670      3.197747
  H      -0.209312     -6.191791      4.433465
  H      -0.659163     -5.253771      2.999517
  H      -1.898022     -7.873963      4.022734
  H      -0.974214     -7.697367      2.510217
  H      -5.612755     -8.005156      4.261471
  H      -4.103504     -7.411388      4.986253
  H      -4.738095     -7.847765      2.013532
  H      -3.603454     -8.828584      2.973730
  H      -3.768751     -5.658857     -0.586532
  H      -4.901697     -6.372412      0.573960
  H      -1.830572     -6.252975      0.815079
  H      -2.771996     -7.747409      0.561425
  C      -3.034344     -3.655588      0.966453
  C      -2.850064     -2.927783     -0.216906
  C      -2.065914     -1.777703     -0.146906
  C      -1.517733     -1.359727      1.070780
  C      -1.684056     -2.170838      2.197465
  C      -1.176088     -1.876885      3.556391
  O      -0.664011     -2.732383      4.280558
  C      -1.470565     -0.477472      4.037863
  O      -1.454578      0.562384      3.456894
  Br     -2.038200     -0.570389      6.033119
  N      -2.367501     -3.338970      2.107672
  C      -6.465334     -5.574394      3.985437
  C      -7.468347     -6.368805      4.609145
  C      -8.769560     -5.894917      4.701028
  C      -9.084196     -4.637873      4.182346
  C      -8.039077     -3.924848      3.591494
  C      -8.258445     -2.585993      2.992275
  O      -9.289755     -1.945063      2.956108
  C      -7.001732     -1.952352      2.377897
  O      -6.233656     -1.229943      2.952222
  Br     -6.931832     -2.260302      0.445932
  N      -6.774966     -4.364465      3.478097
  C      -1.960524     -4.947342      5.871543
  C      -0.693391     -4.840337      6.498235
  C      -0.621192     -4.533682      7.853705
  C      -1.791258     -4.331308      8.583979
  C      -2.991226     -4.451260      7.883278
  C      -4.288654     -4.286773      8.556831
  O      -4.501399     -3.889371      9.677589
  C      -5.507581     -4.651039      7.671641
  O      -6.138138     -3.910054      6.974168
  Br     -6.083097     -6.494486      8.026178
  N      -3.089033     -4.753539      6.576415
  H      -3.370635     -3.211195     -1.131390
  H      -1.915969     -1.171914     -1.041474
  H      -0.951154     -0.433225      1.144838
  H      -7.224238     -7.334499      5.047249
  H      -9.536042     -6.502567      5.186511
  H     -10.087920     -4.216400      4.221014
  H       0.220716     -4.935794      5.918798
  H       0.352278     -4.429588      8.339801
  H      -1.785137     -4.084437      9.654471
  N      -4.212338     -3.254024      4.184538
  N      -4.714176     -2.326270      5.071527
  H      -5.220149     -2.799684      5.872903
  H      -5.382346     -1.703240      4.564785
  H      -3.920313     -1.740507      5.464234
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364415433511
  N      -3.946312     -4.644055      1.277790
  C      -3.933159     -5.867929      0.484180
  C      -2.789675     -6.731837      1.016369
  N      -2.936402     -6.838376      2.498391
  C      -4.005529     -7.818634      2.844197
  C      -4.739252     -7.359069      4.092641
  N      -5.136595     -5.970802      3.866010
  Mo     -3.639084     -4.695303      3.342406
  N      -2.109114     -5.244496      4.517742
  C      -1.044365     -5.915448      3.770814
  C      -1.653831     -7.178139      3.181412
  H      -0.201037     -6.185073      4.413114
  H      -0.661266     -5.248291      2.986625
  H      -1.880155     -7.872828      4.001589
  H      -0.965774     -7.683721      2.484493
  H      -5.598347     -8.023418      4.257816
  H      -4.091107     -7.419202      4.983985
  H      -4.719953     -7.854461      2.013557
  H      -3.572701     -8.823371      2.964145
  H      -3.781549     -5.652017     -0.585082
  H      -4.905249     -6.372934      0.580220
  H      -1.831522     -6.230845      0.808850
  H      -2.759337     -7.735962      0.559062
  C      -3.046460     -3.648567      0.970846
  C      -2.872050     -2.911385     -0.209905
  C      -2.088586     -1.761350     -0.131382
  C      -1.531706     -1.356450      1.087368
  C      -1.685772     -2.179917      2.208929
  C      -1.154475     -1.909759      3.562452
  O      -0.625362     -2.770999      4.270079
  C      -1.448817     -0.526603      4.064152
  O      -1.469833      0.522780      3.500401
  Br     -1.964624     -0.630574      6.080125
  N      -2.366466     -3.348724      2.108158
  C      -6.457424     -5.592936      4.002751
  C      -7.456166     -6.387851      4.620587
  C      -8.756156     -5.910154      4.712999
  C      -9.077592     -4.651092      4.203110
  C      -8.035671     -3.936559      3.616729
  C      -8.243753     -2.595787      3.027678
  O      -9.258215     -1.932138      3.035798
  C      -6.979371     -1.988300      2.361139
  O      -6.186292     -1.258178      2.882184
  Br     -6.956696     -2.321727      0.427094
  N      -6.774155     -4.379892      3.506640
  C      -1.962244     -4.954173      5.860931
  C      -0.700475     -4.860493      6.500578
  C      -0.637074     -4.542358      7.851588
  C      -1.817020     -4.313837      8.568503
  C      -3.010131     -4.434162      7.859004
  C      -4.317970     -4.250976      8.528482
  O      -4.538726     -3.869572      9.661230
  C      -5.530303     -4.607081      7.648844
  O      -6.123614     -3.874681      6.905663
  Br     -6.186258     -6.406913      8.095772
  N      -3.099871     -4.752842      6.550992
  H      -3.397415     -3.185174     -1.125482
  H      -1.944984     -1.142252     -1.020612
  H      -0.966145     -0.430372      1.162830
  H      -7.213758     -7.353380      5.057270
  H      -9.518258     -6.519714      5.193504
  H     -10.082826     -4.233263      4.245863
  H       0.217899     -4.977412      5.931190
  H       0.332507     -4.450428      8.342459
  H      -1.827278     -4.057835      9.633783
  N      -4.213629     -3.265558      4.201168
  N      -4.713509     -2.287260      5.051088
  H      -5.271831     -2.724995      5.833618
  H      -5.330564     -1.639692      4.508527
  H      -3.914291     -1.729329      5.470630
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.361938270409
  N      -3.953603     -4.649438      1.278102
  C      -3.947669     -5.870892      0.484698
  C      -2.804064     -6.729963      1.016408
  N      -2.942987     -6.827290      2.494624
  C      -4.001630     -7.812974      2.843150
  C      -4.731171     -7.351518      4.092171
  N      -5.140943     -5.967389      3.866784
  Mo     -3.649953     -4.692524      3.333899
  N      -2.121765     -5.237953      4.514458
  C      -1.050785     -5.904758      3.772306
  C      -1.663326     -7.165514      3.174536
  H      -0.204917     -6.181291      4.427526
  H      -0.657952     -5.230770      2.987359
  H      -1.882266     -7.865456      3.986831
  H      -0.981856     -7.660233      2.472865
  H      -5.584154     -8.018591      4.261583
  H      -4.078487     -7.406964      4.976370
  H      -4.720136     -7.851515      2.019784
  H      -3.560472     -8.813955      2.960025
  H      -3.794528     -5.653754     -0.583142
  H      -4.918058     -6.370375      0.584734
  H      -1.849922     -6.225701      0.808838
  H      -2.771037     -7.737429      0.566617
  C      -3.052000     -3.651541      0.968293
  C      -2.873194     -2.925340     -0.210938
  C      -2.078034     -1.777014     -0.127170
  C      -1.520558     -1.365469      1.090720
  C      -1.688448     -2.177341      2.214445
  C      -1.158572     -1.910650      3.575507
  O      -0.662706     -2.782284      4.281485
  C      -1.426392     -0.511914      4.097647
  O      -1.449709      0.548808      3.572877
  Br     -1.881378     -0.603533      6.088393
  N      -2.378742     -3.343446      2.105601
  C      -6.463541     -5.596558      3.999296
  C      -7.469011     -6.379430      4.636317
  C      -8.766811     -5.890631      4.736465
  C      -9.083401     -4.634992      4.210137
  C      -8.040287     -3.938754      3.595470
  C      -8.235691     -2.607899      2.992566
  O      -9.254357     -1.943622      2.991994
  C      -6.957927     -2.001669      2.351754
  O      -6.160732     -1.289281      2.886105
  Br     -6.908653     -2.331832      0.422896
  N      -6.782581     -4.392193      3.483256
  C      -1.970933     -4.933575      5.858009
  C      -0.697291     -4.821572      6.502510
  C      -0.626915     -4.519548      7.845444
  C      -1.812605     -4.305784      8.556865
  C      -3.009893     -4.422008      7.846868
  C      -4.324588     -4.245367      8.492592
  O      -4.532500     -3.813438      9.619287
  C      -5.551064     -4.661909      7.625245
  O      -6.175305     -3.959862      6.873610
  Br     -6.114636     -6.456091      8.084764
  N      -3.112946     -4.735183      6.549805
  H      -3.391821     -3.204481     -1.125094
  H      -1.921763     -1.165567     -1.014503
  H      -0.939844     -0.447422      1.162685
  H      -7.237546     -7.342277      5.084877
  H      -9.530653     -6.490721      5.244644
  H     -10.083965     -4.206033      4.261293
  H       0.223599     -4.934959      5.929735
  H       0.343957     -4.443574      8.328081
  H      -1.835259     -4.089459      9.595164
  N      -4.226126     -3.271637      4.205739
  N      -4.724699     -2.317496      5.073765
  H      -5.214611     -2.762959      5.861330
  H      -5.387293     -1.689251      4.557807
  H      -3.945625     -1.733116      5.461513
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364855970420
  N      -3.942739     -4.646122      1.272958
  C      -3.935424     -5.868012      0.478980
  C      -2.795698     -6.732867      1.015041
  N      -2.944477     -6.833899      2.495706
  C      -4.013697     -7.813271      2.839550
  C      -4.743979     -7.350692      4.088488
  N      -5.142155     -5.962317      3.863393
  Mo     -3.646448     -4.692097      3.333600
  N      -2.119420     -5.239621      4.519049
  C      -1.052442     -5.912118      3.777505
  C      -1.665587     -7.174248      3.183141
  H      -0.213129     -6.190642      4.429953
  H      -0.656821     -5.242838      2.995532
  H      -1.892202     -7.871007      4.000488
  H      -0.977697     -7.676929      2.487418
  H      -5.603254     -8.013537      4.254303
  H      -4.094304     -7.412963      4.977551
  H      -4.729560     -7.845891      2.009045
  H      -3.583549     -8.820203      2.958864
  H      -3.778881     -5.651283     -0.590180
  H      -4.910038     -6.367870      0.573235
  H      -1.836861     -6.234022      0.810636
  H      -2.766599     -7.737497      0.560172
  C      -3.038216     -3.653068      0.965682
  C      -2.852435     -2.926972     -0.216216
  C      -2.060013     -1.780778     -0.138252
  C      -1.509306     -1.368257      1.080533
  C      -1.679705     -2.179691      2.205590
  C      -1.163021     -1.903844      3.565948
  O      -0.657709     -2.770941      4.278093
  C      -1.449581     -0.512447      4.068970
  O      -1.463015      0.535096      3.506167
  Br     -1.951322     -0.612796      6.074948
  N      -2.368248     -3.345038      2.104391
  C      -6.464335     -5.585967      3.995585
  C      -7.463641     -6.376234      4.625533
  C      -8.764170     -5.898958      4.716199
  C      -9.084018     -4.644430      4.194135
  C      -8.042016     -3.933916      3.599538
  C      -8.251464     -2.595264      3.010708
  O      -9.273182     -1.937238      3.007158
  C      -6.984071     -1.980758      2.371326
  O      -6.196392     -1.256651      2.918520
  Br     -6.934067     -2.308906      0.444752
  N      -6.780216     -4.376932      3.487609
  C      -1.967504     -4.939870      5.860859
  C      -0.700150     -4.825808      6.492212
  C      -0.630113     -4.510590      7.839754
  C      -1.807568     -4.301220      8.564096
  C      -3.005654     -4.432754      7.862921
  C      -4.311638     -4.271923      8.535579
  O      -4.524773     -3.878743      9.664758
  C      -5.530975     -4.648750      7.658902
  O      -6.147812     -3.922578      6.932487
  Br     -6.134192     -6.468360      8.075516
  N      -3.103938     -4.749665      6.558742
  H      -3.370494     -3.206375     -1.131558
  H      -1.903826     -1.170817     -1.028232
  H      -0.935548     -0.446900      1.153393
  H      -7.222525     -7.337839      5.072420
  H      -9.526917     -6.504741      5.207248
  H     -10.088423     -4.226014      4.236035
  H       0.216449     -4.928143      5.914206
  H       0.342281     -4.406599      8.322800
  H      -1.813250     -4.048409      9.626685
  N      -4.217908     -3.259787      4.195012
  N      -4.716845     -2.316561      5.074004
  H      -5.219927     -2.774901      5.874667
  H      -5.380015     -1.689910      4.559550
  H      -3.928360     -1.734931      5.462279
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.363958955417
  N      -3.942645     -4.649131      1.287815
  C      -3.933527     -5.867543      0.486891
  C      -2.792933     -6.734507      1.013947
  N      -2.937224     -6.846316      2.495782
  C      -4.009584     -7.823837      2.838145
  C      -4.747000     -7.364222      4.085415
  N      -5.142415     -5.973352      3.861824
  Mo     -3.636605     -4.705575      3.343420
  N      -2.107626     -5.264003      4.523710
  C      -1.040359     -5.934160      3.781733
  C      -1.653767     -7.191286      3.178308
  H      -0.201966     -6.211746      4.432186
  H      -0.649758     -5.263874      3.001153
  H      -1.877411     -7.893774      3.992175
  H      -0.968968     -7.691770      2.475914
  H      -5.607336     -8.028537      4.242791
  H      -4.103506     -7.429529      4.979869
  H      -4.721728     -7.856895      2.003915
  H      -3.580702     -8.830753      2.960169
  H      -3.783285     -5.643855     -0.579408
  H      -4.904361     -6.370806      0.581479
  H      -1.837060     -6.234023      0.805654
  H      -2.766007     -7.736679      0.552536
  C      -3.049223     -3.646760      0.983820
  C      -2.876476     -2.903177     -0.192211
  C      -2.092797     -1.753214     -0.111131
  C      -1.532784     -1.352127      1.107381
  C      -1.686474     -2.178999      2.225137
  C      -1.161206     -1.905418      3.578348
  O      -0.629566     -2.763849      4.290691
  C      -1.466104     -0.515709      4.072209
  O      -1.499216      0.533052      3.502038
  Br     -2.006457     -0.621121      6.061345
  N      -2.369122     -3.348659      2.124193
  C      -6.464212     -5.595421      3.993062
  C      -7.468597     -6.391244      4.615498
  C      -8.765546     -5.905416      4.730432
  C      -9.083834     -4.642609      4.222266
  C      -8.042327     -3.935402      3.612006
  C      -8.254197     -2.605503      2.981550
  O      -9.276892     -1.959510      2.942728
  C      -6.988619     -1.976334      2.345187
  O      -6.222022     -1.250258      2.898833
  Br     -6.924739     -2.278421      0.405771
  N      -6.781681     -4.383040      3.495958
  C      -1.956747     -4.960738      5.869934
  C      -0.691882     -4.860310      6.506621
  C      -0.620776     -4.545605      7.859065
  C      -1.795270     -4.318582      8.577021
  C      -2.989596     -4.430835      7.868427
  C      -4.290772     -4.211079      8.519790
  O      -4.505579     -3.773727      9.629507
  C      -5.507173     -4.601477      7.644956
  O      -6.126910     -3.881635      6.905743
  Br     -6.096270     -6.414886      8.062712
  N      -3.087751     -4.753027      6.566075
  H      -3.405666     -3.173187     -1.107631
  H      -1.951677     -1.134790     -0.999788
  H      -0.965923     -0.425490      1.189937
  H      -7.229383     -7.366676      5.035950
  H      -9.527950     -6.512852      5.224071
  H     -10.085118     -4.213016      4.277908
  H       0.222430     -4.975850      5.934494
  H       0.351060     -4.459447      8.346154
  H      -1.801212     -4.075820      9.634812
  N      -4.212270     -3.284151      4.208070
  N      -4.716728     -2.295794      5.038666
  H      -5.309271     -2.723116      5.801354
  H      -5.298396     -1.638246      4.471479
  H      -3.918038     -1.750474      5.489821
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364834826276
  N      -3.942433     -4.646783      1.278930
  C      -3.935511     -5.870023      0.485731
  C      -2.794770     -6.736115      1.018408
  N      -2.941181     -6.837989      2.499865
  C      -4.011066     -7.816372      2.846164
  C      -4.744207     -7.353151      4.093842
  N      -5.141027     -5.964456      3.867341
  Mo     -3.645623     -4.693313      3.338988
  N      -2.116918     -5.241961      4.520967
  C      -1.050345     -5.911473      3.775966
  C      -1.659864     -7.175163      3.186224
  H      -0.207149     -6.180294      4.422343
  H      -0.665545     -5.243715      2.991546
  H      -1.884196     -7.869184      4.006099
  H      -0.972175     -7.679939      2.490828
  H      -5.603863     -8.015874      4.258369
  H      -4.096822     -7.415914      4.984895
  H      -4.726003     -7.851235      2.015405
  H      -3.580795     -8.822638      2.967510
  H      -3.782338     -5.654615     -0.582547
  H      -4.908343     -6.370563      0.582675
  H      -1.835874     -6.237711      0.810536
  H      -2.767864     -7.741799      0.562910
  C      -3.044821     -3.650542      0.970524
  C      -2.867010     -2.919385     -0.212066
  C      -2.081754     -1.769524     -0.136705
  C      -1.526006     -1.358563      1.081450
  C      -1.686914     -2.174819      2.206618
  C      -1.160099     -1.897223      3.563816
  O      -0.654578     -2.762920      4.281231
  C      -1.432270     -0.501385      4.058309
  O      -1.428135      0.544641      3.489580
  Br     -1.954792     -0.583931      6.058631
  N      -2.372009     -3.341479      2.109692
  C      -6.463269     -5.588300      3.992853
  C      -7.463420     -6.380756      4.616266
  C      -8.763490     -5.903317      4.708024
  C      -9.082763     -4.646254      4.193126
  C      -8.041169     -3.936619      3.599854
  C      -8.252603     -2.600279      3.007071
  O      -9.274858     -1.945439      2.999215
  C      -6.984962     -1.982732      2.367738
  O      -6.198098     -1.262826      2.909960
  Br     -6.939020     -2.305792      0.429667
  N      -6.779011     -4.379816      3.487566
  C      -1.966974     -4.949978      5.864173
  C      -0.701691     -4.850040      6.501160
  C      -0.632521     -4.534870      7.852247
  C      -1.810083     -4.316570      8.572576
  C      -3.006750     -4.437080      7.865899
  C      -4.312336     -4.257543      8.531011
  O      -4.529832     -3.842111      9.652109
  C      -5.526796     -4.638172      7.651067
  O      -6.146526     -3.910905      6.924947
  Br     -6.111407     -6.463888      8.051723
  N      -3.102033     -4.750477      6.560586
  H      -3.389248     -3.198602     -1.127664
  H      -1.934596     -1.156664     -1.028437
  H      -0.955260     -0.435222      1.154428
  H      -7.221961     -7.345602      5.054056
  H      -9.526446     -6.510259      5.193710
  H     -10.086775     -4.225755      4.236040
  H       0.216177     -4.962036      5.928460
  H       0.339278     -4.444009      8.339296
  H      -1.817734     -4.073883      9.632654
  N      -4.211771     -3.262032      4.203781
  N      -4.708044     -2.305129      5.072323
  H      -5.218977     -2.760410      5.871563
  H      -5.364769     -1.672768      4.561118
  H      -3.912687     -1.724579      5.461440
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.363756827899
  N      -3.941330     -4.647997      1.268517
  C      -3.931760     -5.864308      0.468272
  C      -2.794502     -6.729662      1.008060
  N      -2.948457     -6.837852      2.487218
  C      -4.018482     -7.816880      2.824748
  C      -4.745768     -7.354614      4.074453
  N      -5.144140     -5.966455      3.852067
  Mo     -3.643918     -4.699071      3.327568
  N      -2.120101     -5.252948      4.518646
  C      -1.052054     -5.931720      3.782114
  C      -1.673734     -7.188992      3.177440
  H      -0.219509     -6.227508      4.442004
  H      -0.640082     -5.259239      3.005450
  H      -1.911135     -7.891988      3.991512
  H      -0.983346     -7.692987      2.482849
  H      -5.603530     -8.017219      4.239143
  H      -4.094820     -7.417416      4.960289
  H      -4.734103     -7.845839      1.993436
  H      -3.590913     -8.826393      2.942966
  H      -3.769546     -5.641429     -0.601054
  H      -4.907908     -6.365012      0.555150
  H      -1.834663     -6.230749      0.811910
  H      -2.763434     -7.729051      0.547598
  C      -3.032665     -3.653564      0.966035
  C      -2.841458     -2.924783     -0.210094
  C      -2.042754     -1.781264     -0.123908
  C      -1.497435     -1.372665      1.096867
  C      -1.674980     -2.185318      2.216816
  C      -1.171186     -1.913142      3.579416
  O      -0.657930     -2.774858      4.281289
  C      -1.487801     -0.528152      4.102303
  O      -1.520813      0.526344      3.565427
  Br     -1.987841     -0.673305      6.118618
  N      -2.364465     -3.351384      2.105850
  C      -6.466489     -5.589203      3.994458
  C      -7.464968     -6.375569      4.636451
  C      -8.763346     -5.893600      4.739578
  C      -9.082620     -4.639774      4.208021
  C      -8.041753     -3.933769      3.599257
  C      -8.249608     -2.597533      2.995772
  O      -9.276451     -1.945076      2.976741
  C      -6.983605     -1.982100      2.362461
  O      -6.207179     -1.243794      2.927312
  Br     -6.915488     -2.299895      0.460654
  N      -6.782119     -4.378902      3.483553
  C      -1.962644     -4.936785      5.858370
  C      -0.690597     -4.806352      6.477505
  C      -0.616265     -4.487352      7.818529
  C      -1.790894     -4.276686      8.549519
  C      -2.991677     -4.420877      7.858449
  C      -4.298504     -4.252501      8.531385
  O      -4.509391     -3.869159      9.663985
  C      -5.522971     -4.630811      7.661330
  O      -6.144804     -3.914474      6.933873
  Br     -6.148228     -6.438903      8.124301
  N      -3.097488     -4.753929      6.559814
  H      -3.356082     -3.199991     -1.125315
  H      -1.879472     -1.170435     -1.009355
  H      -0.922731     -0.452065      1.175719
  H      -7.225374     -7.338609      5.088829
  H      -9.524815     -6.495992      5.247145
  H     -10.084662     -4.217279      4.257266
  H       0.223770     -4.901277      5.892318
  H       0.358335     -4.369063      8.292987
  H      -1.789790     -4.003504      9.612380
  N      -4.222295     -3.268768      4.190179
  N      -4.734536     -2.327756      5.059377
  H      -5.265167     -2.765769      5.844590
  H      -5.372772     -1.701394      4.506555
  H      -3.955484     -1.759759      5.472713
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364876115487
  N      -3.942607     -4.645776      1.279615
  C      -3.938349     -5.865886      0.482702
  C      -2.800209     -6.733261      1.012698
  N      -2.947966     -6.839468      2.492997
  C      -4.019936     -7.817517      2.834775
  C      -4.747938     -7.356927      4.085414
  N      -5.143379     -5.966298      3.864433
  Mo     -3.642796     -4.696550      3.340901
  N      -2.114642     -5.249057      4.519110
  C      -1.050583     -5.924889      3.777326
  C      -1.668333     -7.184455      3.178684
  H      -0.214524     -6.209484      4.429870
  H      -0.651797     -5.257007      2.997601
  H      -1.895835     -7.883279      3.993943
  H      -0.982139     -7.687027      2.480616
  H      -5.608987     -8.018316      4.250368
  H      -4.097328     -7.422693      4.974229
  H      -4.736047     -7.845963      2.003541
  H      -3.591934     -8.826451      2.951298
  H      -3.785996     -5.646500     -0.584884
  H      -4.911768     -6.364994      0.578145
  H      -1.841548     -6.234122      0.808587
  H      -2.772581     -7.736616      0.554561
  C      -3.038039     -3.652807      0.973691
  C      -2.849937     -2.926010     -0.208363
  C      -2.060141     -1.779287     -0.128651
  C      -1.513557     -1.366891      1.091555
  C      -1.682224     -2.180880      2.215173
  C      -1.170319     -1.906084      3.576286
  O      -0.649279     -2.770828      4.283248
  C      -1.477551     -0.519277      4.083430
  O      -1.505727      0.530419      3.521817
  Br     -1.974638     -0.630040      6.086415
  N      -2.366888     -3.347533      2.112652
  C      -6.463889     -5.587074      3.998251
  C      -7.465058     -6.375448      4.624869
  C      -8.763478     -5.891988      4.716450
  C      -9.079529     -4.635845      4.197623
  C      -8.035106     -3.928302      3.603669
  C      -8.237943     -2.590274      3.010505
  O      -9.254492     -1.924711      3.009615
  C      -6.970313     -1.987676      2.359927
  O      -6.178175     -1.266046      2.897891
  Br     -6.931647     -2.326887      0.430573
  N      -6.775601     -4.376082      3.493793
  C      -1.960512     -4.942089      5.859630
  C      -0.694221     -4.814263      6.488529
  C      -0.624421     -4.485817      7.836026
  C      -1.801798     -4.282971      8.559092
  C      -2.999766     -4.430894      7.859232
  C      -4.304554     -4.273853      8.529323
  O      -4.518879     -3.887089      9.660861
  C      -5.521943     -4.652011      7.651553
  O      -6.138035     -3.925933      6.921607
  Br     -6.126036     -6.466657      8.072065
  N      -3.096344     -4.755867      6.558142
  H      -3.367395     -3.203776     -1.124881
  H      -1.903852     -1.167831     -1.018093
  H      -0.944830     -0.442520      1.166842
  H      -7.227741     -7.339410      5.066823
  H      -9.528621     -6.495993      5.204669
  H     -10.083075     -4.215555      4.239461
  H       0.220451     -4.911845      5.908911
  H       0.347063     -4.368244      8.318135
  H      -1.809265     -4.026674      9.617219
  N      -4.215018     -3.263808      4.202921
  N      -4.718398     -2.314320      5.070654
  H      -5.245283     -2.766574      5.862407
  H      -5.362717     -1.680601      4.542328
  H      -3.928786     -1.739444      5.475274
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364644832454
  N      -3.946575     -4.646712      1.273482
  C      -3.932282     -5.868095      0.476996
  C      -2.787523     -6.731556      1.015601
  N      -2.935452     -6.834393      2.498014
  C      -4.000760     -7.817032      2.842392
  C      -4.740637     -7.357147      4.087862
  N      -5.141787     -5.971033      3.860040
  Mo     -3.650348     -4.696430      3.332860
  N      -2.123428     -5.244472      4.522544
  C      -1.051809     -5.906774      3.778757
  C      -1.654443     -7.168659      3.183853
  H      -0.209020     -6.174538      4.427716
  H      -0.666047     -5.233452      2.996946
  H      -1.876431     -7.866502      4.001149
  H      -0.964553     -7.667386      2.486632
  H      -5.597457     -8.023339      4.249057
  H      -4.096312     -7.417278      4.979982
  H      -4.712268     -7.857515      2.011685
  H      -3.565261     -8.818167      2.965812
  H      -3.772768     -5.649961     -0.593273
  H      -4.907051     -6.372343      0.568844
  H      -1.829877     -6.230580      0.809101
  H      -2.755389     -7.736568      0.560290
  C      -3.047621     -3.650086      0.967157
  C      -2.867927     -2.916785     -0.213523
  C      -2.076030     -1.769378     -0.135807
  C      -1.517786     -1.362426      1.082970
  C      -1.685075     -2.177913      2.207507
  C      -1.157757     -1.900064      3.562962
  O      -0.660807     -2.764899      4.286694
  C      -1.418455     -0.504745      4.046223
  O      -1.418655      0.539038      3.471890
  Br     -1.935649     -0.580788      6.051300
  N      -2.376845     -3.342534      2.107757
  C      -6.465843     -5.596876      3.990273
  C      -7.464481     -6.388371      4.624978
  C      -8.765196     -5.911475      4.727754
  C      -9.088155     -4.654865      4.207188
  C      -8.049545     -3.945472      3.601029
  C      -8.264282     -2.604202      3.006088
  O      -9.288523     -1.956572      2.990843
  C      -6.999346     -1.972255      2.374199
  O      -6.214815     -1.257384      2.928414
  Br     -6.940302     -2.275710      0.439560
  N      -6.786826     -4.389327      3.480987
  C      -1.973506     -4.953056      5.867644
  C      -0.705826     -4.864693      6.505333
  C      -0.636570     -4.557050      7.853074
  C      -1.813779     -4.322092      8.574905
  C      -3.009301     -4.429160      7.870045
  C      -4.318741     -4.239086      8.533734
  O      -4.539416     -3.816997      9.649576
  C      -5.532521     -4.616748      7.649387
  O      -6.154615     -3.889150      6.926352
  Br     -6.120592     -6.445453      8.039796
  N      -3.107688     -4.747140      6.563969
  H      -3.390772     -3.193779     -1.130034
  H      -1.925196     -1.156512     -1.026606
  H      -0.940373     -0.442149      1.158013
  H      -7.219279     -7.352402      5.070893
  H      -9.524845     -6.516623      5.228941
  H     -10.091764     -4.231525      4.258318
  H       0.212644     -4.988017      5.934143
  H       0.335994     -4.479820      8.338553
  H      -1.818591     -4.069934      9.638352
  N      -4.216620     -3.272121      4.202698
  N      -4.709171     -2.303300      5.066843
  H      -5.222189     -2.750811      5.863698
  H      -5.361142     -1.670001      4.548314
  H      -3.913471     -1.725483      5.456951
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364915124383
  N      -3.944908     -4.648138      1.274150
  C      -3.933265     -5.870995      0.481236
  C      -2.790180     -6.730925      1.015071
  N      -2.938049     -6.834734      2.495509
  C      -4.007809     -7.815679      2.837620
  C      -4.744939     -7.355029      4.084398
  N      -5.143944     -5.966934      3.858634
  Mo     -3.647799     -4.694734      3.335268
  N      -2.121491     -5.244703      4.523809
  C      -1.051805     -5.911153      3.780777
  C      -1.658801     -7.173042      3.183678
  H      -0.211182     -6.184944      4.430587
  H      -0.661640     -5.239573      2.999920
  H      -1.884324     -7.871741      4.000014
  H      -0.969115     -7.672840      2.487802
  H      -5.604555     -8.019338      4.245762
  H      -4.099099     -7.417608      4.976770
  H      -4.720778     -7.850340      2.003925
  H      -3.576258     -8.822259      2.959028
  H      -3.780479     -5.656026     -0.586819
  H      -4.903369     -6.374673      0.577568
  H      -1.833831     -6.228520      0.810608
  H      -2.758239     -7.735191      0.558279
  C      -3.044903     -3.652603      0.967416
  C      -2.864622     -2.922810     -0.214004
  C      -2.075222     -1.775549     -0.136326
  C      -1.519175     -1.365766      1.081863
  C      -1.683051     -2.180413      2.205837
  C      -1.156053     -1.905938      3.561655
  O      -0.652052     -2.772728      4.276610
  C      -1.427693     -0.510541      4.061230
  O      -1.421793      0.539437      3.501593
  Br     -1.960821     -0.602381      6.059857
  N      -2.372076     -3.345448      2.105808
  C      -6.466076     -5.590017      3.991832
  C      -7.464320     -6.379364      4.625314
  C      -8.763985     -5.900313      4.723744
  C      -9.084437     -4.645235      4.202767
  C      -8.044415     -3.937412      3.600940
  C      -8.258074     -2.600895      3.006286
  O      -9.283260     -1.950281      2.994583
  C      -6.991942     -1.976712      2.374007
  O      -6.212780     -1.250729      2.925034
  Br     -6.933306     -2.293991      0.440193
  N      -6.782960     -4.381843      3.484048
  C      -1.969467     -4.946747      5.866290
  C      -0.703294     -4.841132      6.500351
  C      -0.632915     -4.522260      7.848859
  C      -1.810083     -4.306093      8.570015
  C      -3.007017     -4.434623      7.866214
  C      -4.314819     -4.263180      8.530440
  O      -4.532590     -3.861503      9.656540
  C      -5.530221     -4.639189      7.649770
  O      -6.144247     -3.910007      6.921939
  Br     -6.130641     -6.460661      8.057398
  N      -3.103916     -4.750749      6.563447
  H      -3.385687     -3.201239     -1.129163
  H      -1.924505     -1.163529     -1.026321
  H      -0.945768     -0.444205      1.154992
  H      -7.221752     -7.342407      5.069575
  H      -9.525370     -6.504455      5.219274
  H     -10.087925     -4.223988      4.250530
  H       0.213635     -4.951632      5.926728
  H       0.339812     -4.423152      8.333855
  H      -1.816772     -4.054598      9.630043
  N      -4.209723     -3.263081      4.201196
  N      -4.708317     -2.308405      5.069439
  H      -5.226470     -2.758968      5.869410
  H      -5.360948     -1.679547      4.545992
  H      -3.916856     -1.730122      5.464988
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364703609050
  N      -3.941093     -4.643437      1.281960
  C      -3.939075     -5.861823      0.481798
  C      -2.803654     -6.737076      1.014222
  N      -2.954999     -6.845355      2.495733
  C      -4.029616     -7.820328      2.835978
  C      -4.752090     -7.359431      4.088329
  N      -5.142273     -5.966880      3.869755
  Mo     -3.642507     -4.699506      3.342874
  N      -2.113704     -5.254702      4.516855
  C      -1.050541     -5.936483      3.775506
  C      -1.674343     -7.196672      3.182051
  H      -0.214256     -6.222103      4.428095
  H      -0.649875     -5.271076      2.994660
  H      -1.908680     -7.893165      4.001225
  H      -0.986551     -7.708621      2.486721
  H      -5.614032     -8.017832      4.253357
  H      -4.100817     -7.429813      4.975523
  H      -4.748135     -7.843118      2.006414
  H      -3.606680     -8.832390      2.949192
  H      -3.781041     -5.638649     -0.586604
  H      -4.917511     -6.358594      0.572624
  H      -1.840814     -6.242265      0.810490
  H      -2.780034     -7.739464      0.554105
  C      -3.035582     -3.650410      0.977455
  C      -2.845330     -2.921002     -0.204411
  C      -2.055614     -1.774136     -0.125199
  C      -1.510816     -1.362945      1.096327
  C      -1.682454     -2.178711      2.220611
  C      -1.180309     -1.898864      3.586787
  O      -0.664381     -2.759594      4.298143
  C      -1.495621     -0.509450      4.089939
  O      -1.525659      0.533746      3.522445
  Br     -1.984509     -0.618986      6.102465
  N      -2.366798     -3.345125      2.119496
  C      -6.463535     -5.588136      3.998915
  C      -7.463645     -6.378913      4.621745
  C      -8.762751     -5.899796      4.708799
  C      -9.080419     -4.643237      4.190649
  C      -8.036655     -3.934200      3.600185
  C      -8.239413     -2.596268      3.005270
  O      -9.258160     -1.934474      2.998993
  C      -6.967178     -1.989040      2.361084
  O      -6.181796     -1.263663      2.905969
  Br     -6.919566     -2.317786      0.440730
  N      -6.776339     -4.378832      3.493507
  C      -1.958915     -4.948130      5.857215
  C      -0.691012     -4.819294      6.483138
  C      -0.619190     -4.487165      7.829901
  C      -1.794030     -4.275688      8.556033
  C      -2.993541     -4.423143      7.859845
  C      -4.295235     -4.251810      8.531006
  O      -4.514134     -3.851758      9.655121
  C      -5.507833     -4.640693      7.646404
  O      -6.138247     -3.919722      6.923381
  Br     -6.084998     -6.467031      8.050574
  N      -3.093130     -4.760137      6.557877
  H      -3.362267     -3.197901     -1.122392
  H      -1.899600     -1.162205     -1.016169
  H      -0.942053     -0.438307      1.174173
  H      -7.223405     -7.342031      5.062780
  H      -9.526568     -6.506248      5.191098
  H     -10.084280     -4.224088      4.228120
  H       0.223042     -4.920487      5.901772
  H       0.351965     -4.375244      8.308336
  H      -1.798227     -4.018882      9.611371
  N      -4.215873     -3.268306      4.209001
  N      -4.719275     -2.310546      5.070869
  H      -5.245232     -2.758991      5.855361
  H      -5.360009     -1.670979      4.544610
  H      -3.923830     -1.738735      5.475490
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364922650324
  N      -3.943698     -4.646901      1.281066
  C      -3.938788     -5.865469      0.483397
  C      -2.799258     -6.732729      1.013498
  N      -2.945087     -6.840150      2.493936
  C      -4.012798     -7.820342      2.837072
  C      -4.744963     -7.360016      4.085694
  N      -5.142575     -5.970916      3.863402
  Mo     -3.646254     -4.697350      3.341669
  N      -2.116288     -5.248087      4.520843
  C      -1.051189     -5.918790      3.776054
  C      -1.664566     -7.179906      3.178344
  H      -0.210694     -6.199362      4.425094
  H      -0.658106     -5.247143      2.996070
  H      -1.889042     -7.878341      3.994254
  H      -0.976526     -7.680882      2.480661
  H      -5.603907     -8.022962      4.249464
  H      -4.096584     -7.423714      4.975050
  H      -4.727120     -7.854615      2.006660
  H      -3.581295     -8.825802      2.956822
  H      -3.785493     -5.644759     -0.584872
  H      -4.912318     -6.365905      0.578543
  H      -1.841721     -6.233632      0.807541
  H      -2.772369     -7.734901      0.554488
  C      -3.042100     -3.651358      0.975894
  C      -2.856065     -2.922302     -0.204582
  C      -2.068526     -1.774024     -0.125406
  C      -1.520153     -1.362388      1.093618
  C      -1.686333     -2.178026      2.216550
  C      -1.168536     -1.902657      3.575089
  O      -0.654821     -2.769341      4.284649
  C      -1.456724     -0.510108      4.077168
  O      -1.467190      0.539513      3.514665
  Br     -1.965590     -0.612680      6.076751
  N      -2.372125     -3.344514      2.115315
  C      -6.463833     -5.591874      3.994090
  C      -7.464973     -6.378515      4.625095
  C      -8.762803     -5.894488      4.720253
  C      -9.078045     -4.637762      4.199667
  C      -8.034476     -3.932171      3.600642
  C      -8.237281     -2.590823      3.009379
  O      -9.251382     -1.922787      3.013841
  C      -6.973939     -1.989452      2.351335
  O      -6.176063     -1.270515      2.883804
  Br     -6.945276     -2.336504      0.423033
  N      -6.776046     -4.382128      3.485517
  C      -1.963203     -4.947221      5.863138
  C      -0.695823     -4.834607      6.494699
  C      -0.626787     -4.511038      7.840634
  C      -1.804051     -4.293598      8.562196
  C      -3.001484     -4.428475      7.861663
  C      -4.307834     -4.262222      8.528964
  O      -4.525561     -3.862389      9.654589
  C      -5.522839     -4.642286      7.648114
  O      -6.143140     -3.915854      6.922797
  Br     -6.116189     -6.463652      8.057138
  N      -3.098262     -4.751894      6.560488
  H      -3.373362     -3.200916     -1.120324
  H      -1.914246     -1.162491     -1.014659
  H      -0.950143     -0.438777      1.168795
  H      -7.225707     -7.341568      5.071193
  H      -9.527529     -6.496268      5.215384
  H     -10.080150     -4.213739      4.245662
  H       0.220637     -4.944196      5.918576
  H       0.345682     -4.405841      8.324555
  H      -1.809270     -4.033043      9.622126
  N      -4.224334     -3.267928      4.204730
  N      -4.724341     -2.309909      5.067579
  H      -5.248790     -2.758964      5.860639
  H      -5.370985     -1.678575      4.538907
  H      -3.934097     -1.733094      5.466979
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364878680071
  N      -3.946404     -4.645632      1.273223
  C      -3.934703     -5.867639      0.476868
  C      -2.791934     -6.731478      1.012488
  N      -2.941223     -6.835815      2.493763
  C      -4.011468     -7.816636      2.834747
  C      -4.747867     -7.357743      4.082575
  N      -5.145337     -5.969321      3.858467
  Mo     -3.649182     -4.697065      3.335631
  N      -2.123371     -5.250262      4.522112
  C      -1.053409     -5.917934      3.780391
  C      -1.661854     -7.177083      3.180742
  H      -0.216008     -6.192787      4.433013
  H      -0.660661     -5.247421      3.000460
  H      -1.886318     -7.877279      3.994734
  H      -0.974978     -7.675168      2.482255
  H      -5.608780     -8.021497      4.242348
  H      -4.102105     -7.422492      4.974963
  H      -4.724619     -7.849426      2.002203
  H      -3.580095     -8.822828      2.953743
  H      -3.778759     -5.650599     -0.591573
  H      -4.907682     -6.370092      0.570206
  H      -1.833201     -6.229838      0.809219
  H      -2.759173     -7.737166      0.555965
  C      -3.044516     -3.651017      0.968019
  C      -2.860055     -2.921653     -0.214262
  C      -2.064868     -1.776145     -0.133831
  C      -1.511049     -1.367584      1.087419
  C      -1.683860     -2.180372      2.212268
  C      -1.163352     -1.905428      3.571124
  O      -0.661086     -2.769887      4.290622
  C      -1.440689     -0.514353      4.065924
  O      -1.445526      0.533321      3.502489
  Br     -1.968039     -0.606429      6.069061
  N      -2.374248     -3.345104      2.109166
  C      -6.467115     -5.593054      3.991097
  C      -7.465924     -6.382177      4.624966
  C      -8.765686     -5.902261      4.725854
  C      -9.086230     -4.646577      4.205716
  C      -8.045968     -3.940393      3.600774
  C      -8.257461     -2.605805      3.002530
  O      -9.282079     -1.954956      2.986260
  C      -6.986205     -1.981677      2.374968
  O      -6.207167     -1.258820      2.930931
  Br     -6.924474     -2.281287      0.440733
  N      -6.784157     -4.385483      3.483479
  C      -1.969504     -4.947740      5.863729
  C      -0.702725     -4.834215      6.494955
  C      -0.629285     -4.508576      7.842689
  C      -1.805605     -4.293581      8.566319
  C      -3.003950     -4.430959      7.865538
  C      -4.311631     -4.257664      8.531080
  O      -4.528129     -3.853624      9.656290
  C      -5.526669     -4.634816      7.653965
  O      -6.142390     -3.905184      6.927942
  Br     -6.129008     -6.456850      8.064902
  N      -3.103576     -4.755650      6.563275
  H      -3.380807     -3.198227     -1.132511
  H      -1.908964     -1.163766     -1.024295
  H      -0.934155     -0.447283      1.163258
  H      -7.223790     -7.345403      5.068672
  H      -9.526702     -6.506513      5.222318
  H     -10.089741     -4.224109      4.254418
  H       0.212686     -4.942548      5.918730
  H       0.343641     -4.405521      8.323643
  H      -1.811159     -4.038699      9.624278
  N      -4.206827     -3.268667      4.205941
  N      -4.704829     -2.311103      5.071902
  H      -5.224351     -2.758952      5.871411
  H      -5.355013     -1.682662      4.545296
  H      -3.913362     -1.733462      5.468083
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364963934257
  N      -3.944791     -4.647091      1.277232
  C      -3.933509     -5.867867      0.481219
  C      -2.791100     -6.729908      1.014130
  N      -2.941102     -6.837715      2.494562
  C      -4.012562     -7.818301      2.833288
  C      -4.747760     -7.359962      4.081473
  N      -5.144279     -5.970172      3.859270
  Mo     -3.647409     -4.698101      3.338504
  N      -2.120250     -5.249517      4.523126
  C      -1.051673     -5.918695      3.780419
  C      -1.662087     -7.179760      3.183250
  H      -0.212129     -6.196719      4.430926
  H      -0.658011     -5.247474      3.000355
  H      -1.891666     -7.878627      4.000360
  H      -0.971001     -7.682348      2.488426
  H      -5.608379     -8.022972      4.241111
  H      -4.101838     -7.426375      4.973529
  H      -4.726193     -7.848703      1.999098
  H      -3.583213     -8.826746      2.951671
  H      -3.779311     -5.649522     -0.586771
  H      -4.904938     -6.371725      0.575562
  H      -1.833988     -6.227106      0.811475
  H      -2.759190     -7.732348      0.554721
  C      -3.043266     -3.652191      0.972031
  C      -2.861257     -2.921522     -0.208991
  C      -2.073013     -1.774046     -0.130775
  C      -1.519590     -1.364690      1.087927
  C      -1.683997     -2.180706      2.211403
  C      -1.161042     -1.906231      3.568603
  O      -0.655072     -2.772412      4.283250
  C      -1.437733     -0.511719      4.066223
  O      -1.437839      0.536316      3.502224
  Br     -1.958558     -0.603661      6.067748
  N      -2.371505     -3.346055      2.111034
  C      -6.466322     -5.591920      3.993523
  C      -7.464201     -6.380128      4.627823
  C      -8.763405     -5.900078      4.724873
  C      -9.083684     -4.644809      4.203334
  C      -8.043430     -3.937198      3.602024
  C      -8.252928     -2.597916      3.009051
  O      -9.274469     -1.941903      3.002037
  C      -6.986411     -1.980224      2.369708
  O      -6.202550     -1.257179      2.917772
  Br     -6.933474     -2.303444      0.439796
  N      -6.782980     -4.383246      3.485487
  C      -1.967615     -4.948764      5.865088
  C      -0.700584     -4.837094      6.497714
  C      -0.631053     -4.511708      7.844194
  C      -1.808293     -4.292557      8.565953
  C      -3.005273     -4.427046      7.864777
  C      -4.313079     -4.256868      8.529420
  O      -4.534591     -3.855072      9.653846
  C      -5.525641     -4.639562      7.643116
  O      -6.146491     -3.913974      6.916713
  Br     -6.113341     -6.464525      8.042176
  N      -3.102089     -4.752643      6.562581
  H      -3.381044     -3.199326     -1.124664
  H      -1.921953     -1.161622     -1.020619
  H      -0.947716     -0.442333      1.162451
  H      -7.221102     -7.342156      5.073793
  H      -9.524694     -6.503579      5.219808
  H     -10.086954     -4.223321      4.250061
  H       0.216303     -4.948791      5.923125
  H       0.341140     -4.409470      8.327363
  H      -1.814372     -4.034323      9.624685
  N      -4.212849     -3.267996      4.206604
  N      -4.710956     -2.307808      5.069569
  H      -5.230498     -2.755605      5.865705
  H      -5.360108     -1.677490      4.543344
  H      -3.918774     -1.729774      5.465839
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364922571021
  N      -3.944489     -4.645841      1.282523
  C      -3.941848     -5.863576      0.483282
  C      -2.803561     -6.735179      1.012890
  N      -2.948421     -6.842739      2.493466
  C      -4.014705     -7.822426      2.837848
  C      -4.746883     -7.361761      4.086130
  N      -5.142929     -5.972646      3.864246
  Mo     -3.647785     -4.698507      3.343395
  N      -2.117491     -5.252044      4.520457
  C      -1.052717     -5.922552      3.774494
  C      -1.666846     -7.182842      3.175736
  H      -0.212204     -6.201748      4.423314
  H      -0.661321     -5.250903      2.994767
  H      -1.889009     -7.881809      3.990367
  H      -0.980796     -7.683418      2.475950
  H      -5.606260     -8.023769      4.249249
  H      -4.099264     -7.426307      4.975327
  H      -4.728675     -7.858235      2.009384
  H      -3.582446     -8.826283      2.957869
  H      -3.787514     -5.641377     -0.584939
  H      -4.917101     -6.362213      0.577428
  H      -1.844816     -6.238330      0.805714
  H      -2.779122     -7.738174      0.553594
  C      -3.043748     -3.649549      0.978279
  C      -2.855527     -2.920383     -0.202070
  C      -2.066150     -1.772454     -0.122132
  C      -1.518806     -1.360917      1.098077
  C      -1.688870     -2.176061      2.221359
  C      -1.175743     -1.897540      3.582530
  O      -0.663553     -2.761762      4.293811
  C      -1.467906     -0.503173      4.085394
  O      -1.475869      0.545800      3.524384
  Br     -1.979242     -0.605621      6.087146
  N      -2.375399     -3.342292      2.119775
  C      -6.463893     -5.593792      3.990291
  C      -7.466178     -6.380257      4.619632
  C      -8.763476     -5.895627      4.714957
  C      -9.076913     -4.637999      4.196415
  C      -8.032939     -3.934839      3.596551
  C      -8.235373     -2.597069      3.000673
  O      -9.250321     -1.930290      3.000612
  C      -6.968832     -1.997116      2.344711
  O      -6.170955     -1.278214      2.877564
  Br     -6.941839     -2.337791      0.416805
  N      -6.774614     -4.385402      3.481011
  C      -1.962962     -4.951547      5.862660
  C      -0.694830     -4.838404      6.491399
  C      -0.622122     -4.512195      7.836979
  C      -1.796995     -4.292966      8.560446
  C      -2.996408     -4.430210      7.862997
  C      -4.299948     -4.254511      8.531701
  O      -4.514967     -3.845114      9.654224
  C      -5.515831     -4.635542      7.656011
  O      -6.135486     -3.909264      6.930345
  Br     -6.113682     -6.455721      8.077230
  N      -3.096278     -4.757370      6.562786
  H      -3.372635     -3.198610     -1.118963
  H      -1.909824     -1.161434     -1.012107
  H      -0.947401     -0.437903      1.174840
  H      -7.227527     -7.344364      5.062468
  H      -9.528759     -6.497221      5.208178
  H     -10.078110     -4.211755      4.242420
  H       0.220627     -4.947870      5.913865
  H       0.351909     -4.405886      8.318284
  H      -1.799033     -4.030919      9.618670
  N      -4.221688     -3.270852      4.210331
  N      -4.722863     -2.308517      5.067942
  H      -5.253707     -2.753215      5.859022
  H      -5.364228     -1.674145      4.536465
  H      -3.929628     -1.735563      5.469224
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364989356005
  N      -3.947577     -4.645629      1.281403
  C      -3.937479     -5.861982      0.478964
  C      -2.797201     -6.729698      1.009176
  N      -2.947912     -6.844281      2.489141
  C      -4.018746     -7.825764      2.823871
  C      -4.755912     -7.371713      4.072526
  N      -5.150628     -5.981147      3.854631
  Mo     -3.652892     -4.706873      3.343165
  N      -2.125124     -5.263023      4.524256
  C      -1.057956     -5.930236      3.778062
  C      -1.669039     -7.188837      3.175982
  H      -0.217641     -6.209953      4.426753
  H      -0.665687     -5.256336      2.999865
  H      -1.896841     -7.890711      3.989479
  H      -0.979231     -7.687968      2.478157
  H      -5.617249     -8.034393      4.227853
  H      -4.111995     -7.441857      4.965223
  H      -4.730962     -7.854194      1.989813
  H      -3.588954     -8.833516      2.939337
  H      -3.781221     -5.637778     -0.587848
  H      -4.910319     -6.364581      0.569214
  H      -1.839042     -6.227818      0.808959
  H      -2.766720     -7.730378      0.545214
  C      -3.046126     -3.648691      0.982536
  C      -2.860734     -2.912440     -0.194359
  C      -2.070567     -1.766070     -0.108753
  C      -1.519175     -1.363145      1.113166
  C      -1.688044     -2.184240      2.232235
  C      -1.168503     -1.917136      3.592664
  O      -0.666222     -2.788195      4.303934
  C      -1.441454     -0.523357      4.096187
  O      -1.433715      0.527586      3.537896
  Br     -1.963661     -0.622944      6.096501
  N      -2.376432     -3.348366      2.124455
  C      -6.472499     -5.601496      3.980901
  C      -7.472528     -6.383062      4.620067
  C      -8.769840     -5.897640      4.716025
  C      -9.085287     -4.643210      4.189553
  C      -8.042719     -3.942550      3.583959
  C      -8.246065     -2.604304      2.987294
  O      -9.264139     -1.942852      2.979686
  C      -6.976404     -1.995395      2.344851
  O      -6.185940     -1.277739      2.890471
  Br     -6.931977     -2.317721      0.414174
  N      -6.784459     -4.394247      3.467510
  C      -1.965135     -4.954016      5.863522
  C      -0.694313     -4.831830      6.485838
  C      -0.615840     -4.481308      7.825212
  C      -1.788390     -4.251675      8.550684
  C      -2.990225     -4.404565      7.861405
  C      -4.293561     -4.228706      8.532679
  O      -4.507873     -3.809379      9.652044
  C      -5.510907     -4.625940      7.662031
  O      -6.138120     -3.911199      6.930711
  Br     -6.088196     -6.449742      8.087009
  N      -3.095253     -4.751096      6.565880
  H      -3.379419     -3.184917     -1.112450
  H      -1.916355     -1.149512     -0.995340
  H      -0.945919     -0.441934      1.193803
  H      -7.231915     -7.342833      5.072011
  H      -9.532983     -6.495340      5.215971
  H     -10.086377     -4.216543      4.236724
  H       0.218743     -4.949214      5.906421
  H       0.359616     -4.366313      8.299075
  H      -1.787090     -3.972922      9.603806
  N      -4.221229     -3.281547      4.217060
  N      -4.720662     -2.324161      5.082414
  H      -5.238182     -2.775340      5.878735
  H      -5.372980     -1.695669      4.557804
  H      -3.929343     -1.744539      5.478477
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.363664010021
  N      -3.942003     -4.657825      1.266606
  C      -3.921621     -5.880378      0.473097
  C      -2.780052     -6.736630      1.015097
  N      -2.941894     -6.845234      2.494872
  C      -4.020150     -7.825381      2.823316
  C      -4.767005     -7.367294      4.065743
  N      -5.157562     -5.975942      3.840392
  Mo     -3.654933     -4.707746      3.331231
  N      -2.134392     -5.257351      4.527067
  C      -1.061267     -5.923923      3.788256
  C      -1.666789     -7.187209      3.192826
  H      -0.222304     -6.199144      4.440830
  H      -0.666407     -5.252713      3.007574
  H      -1.903023     -7.885300      4.011448
  H      -0.969815     -7.690789      2.503906
  H      -5.632225     -8.028029      4.215134
  H      -4.130144     -7.437639      4.965038
  H      -4.727710     -7.851434      1.979951
  H      -3.594817     -8.837725      2.943705
  H      -3.760965     -5.664614     -0.593902
  H      -4.891421     -6.387194      0.562084
  H      -1.822598     -6.229842      0.820772
  H      -2.740540     -7.738658      0.555416
  C      -3.037982     -3.664268      0.965912
  C      -2.853475     -2.932290     -0.214379
  C      -2.065382     -1.785469     -0.132732
  C      -1.515196     -1.377558      1.088393
  C      -1.683892     -2.193994      2.210797
  C      -1.167239     -1.921059      3.569917
  O      -0.677739     -2.789031      4.295672
  C      -1.436109     -0.526162      4.057057
  O      -1.415088      0.521123      3.490553
  Br     -2.034513     -0.612562      6.037105
  N      -2.370351     -3.358933      2.106615
  C      -6.478306     -5.589306      3.971335
  C      -7.474547     -6.357018      4.632411
  C      -8.768384     -5.862780      4.736132
  C      -9.081681     -4.609890      4.202374
  C      -8.039659     -3.917389      3.586151
  C      -8.232736     -2.568376      3.007083
  O      -9.247143     -1.901897      3.004820
  C      -6.948199     -1.943149      2.410787
  O      -6.159493     -1.261455      3.003159
  Br     -6.862524     -2.191802      0.470679
  N      -6.786573     -4.380263      3.457117
  C      -1.978398     -4.941139      5.864829
  C      -0.709393     -4.789271      6.485486
  C      -0.636954     -4.418663      7.819802
  C      -1.814274     -4.215212      8.547570
  C      -3.012552     -4.416230      7.865878
  C      -4.320472     -4.307422      8.545277
  O      -4.549479     -3.910882      9.670430
  C      -5.520303     -4.783712      7.682709
  O      -6.212693     -4.108071      6.972089
  Br     -5.969525     -6.640881      8.100021
  N      -3.111069     -4.768518      6.570446
  H      -3.370943     -3.208728     -1.132026
  H      -1.912892     -1.171656     -1.021428
  H      -0.943941     -0.455395      1.165542
  H      -7.233310     -7.311722      5.096044
  H      -9.528972     -6.450017      5.250378
  H     -10.078624     -4.174868      4.260623
  H       0.205220     -4.891703      5.906104
  H       0.335454     -4.274453      8.288184
  H      -1.818774     -3.930484      9.598060
  N      -4.219800     -3.273836      4.193983
  N      -4.719291     -2.308035      5.051584
  H      -5.229916     -2.753886      5.855367
  H      -5.376698     -1.691131      4.520624
  H      -3.931283     -1.718687      5.440686
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364966428102
  N      -3.945899     -4.647408      1.279872
  C      -3.933299     -5.865953      0.480412
  C      -2.792144     -6.730450      1.013860
  N      -2.945863     -6.842767      2.493801
  C      -4.019461     -7.822816      2.827061
  C      -4.759045     -7.367064      4.074036
  N      -5.150716     -5.975984      3.854070
  Mo     -3.651490     -4.704535      3.342743
  N      -2.125273     -5.260739      4.526970
  C      -1.057200     -5.928900      3.782640
  C      -1.668232     -7.187975      3.182862
  H      -0.217894     -6.208039      4.432754
  H      -0.663498     -5.256488      3.003707
  H      -1.898472     -7.888266      3.997549
  H      -0.977856     -7.689102      2.486963
  H      -5.622722     -8.027825      4.227318
  H      -4.117496     -7.438255      4.968618
  H      -4.730247     -7.849822      1.991012
  H      -3.591765     -8.831836      2.943518
  H      -3.776236     -5.644519     -0.586799
  H      -4.905525     -6.369696      0.571005
  H      -1.834132     -6.227136      0.814918
  H      -2.758889     -7.732021      0.551576
  C      -3.044358     -3.651564      0.978844
  C      -2.860870     -2.918345     -0.200585
  C      -2.074304     -1.769397     -0.118430
  C      -1.525639     -1.360651      1.102858
  C      -1.692333     -2.178676      2.224689
  C      -1.177907     -1.900408      3.584478
  O      -0.668031     -2.761890      4.302219
  C      -1.459876     -0.506018      4.076628
  O      -1.454253      0.541421      3.511828
  Br     -1.985092     -0.593592      6.077829
  N      -2.375628     -3.346640      2.120304
  C      -6.471335     -5.592578      3.981596
  C      -7.469240     -6.366012      4.633480
  C      -8.765108     -5.876801      4.731475
  C      -9.080560     -4.626576      4.194477
  C      -8.039537     -3.933604      3.577287
  C      -8.242231     -2.598932      2.972027
  O      -9.262069     -1.940594      2.954447
  C      -6.970876     -1.992078      2.329303
  O      -6.180318     -1.274657      2.875370
  Br     -6.927185     -2.310175      0.398421
  N      -6.782746     -4.389257      3.458720
  C      -1.965840     -4.953939      5.867113
  C      -0.695264     -4.833503      6.490278
  C      -0.616548     -4.487685      7.831048
  C      -1.789461     -4.267949      8.559159
  C      -2.991228     -4.427083      7.871297
  C      -4.295434     -4.271604      8.546224
  O      -4.512862     -3.866846      9.670473
  C      -5.509525     -4.668207      7.670386
  O      -6.148659     -3.946169      6.956563
  Br     -6.073284     -6.501109      8.072470
  N      -3.096015     -4.764624      6.572848
  H      -3.378767     -3.195023     -1.118224
  H      -1.922351     -1.154679     -1.006914
  H      -0.956550     -0.436661      1.181334
  H      -7.227989     -7.322307      5.092653
  H      -9.526897     -6.467976      5.240681
  H     -10.080489     -4.197182      4.242823
  H       0.217809     -4.948402      5.910739
  H       0.358786     -4.371602      8.303913
  H      -1.788566     -3.995087      9.613228
  N      -4.215578     -3.276713      4.214842
  N      -4.714675     -2.316358      5.077459
  H      -5.236136     -2.764782      5.872578
  H      -5.363166     -1.687613      4.548604
  H      -3.923191     -1.738398      5.476375
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.344249297059
  N      -3.941496     -4.669035      1.269595
  C      -3.915940     -5.879734      0.459524
  C      -2.770013     -6.741448      0.989943
  N      -2.928631     -6.867214      2.467598
  C      -3.993297     -7.857005      2.786748
  C      -4.736060     -7.419315      4.036429
  N      -5.137513     -6.028808      3.835714
  Mo     -3.652534     -4.737435      3.332173
  N      -2.122590     -5.284728      4.513412
  C      -1.050960     -5.953185      3.773838
  C      -1.655063     -7.210454      3.161717
  H      -0.215234     -6.232651      4.428395
  H      -0.653906     -5.278082      3.000064
  H      -1.885458     -7.915027      3.968811
  H      -0.960505     -7.704835      2.466256
  H      -5.594152     -8.087009      4.184202
  H      -4.093336     -7.495546      4.928163
  H      -4.700034     -7.882756      1.952328
  H      -3.557342     -8.860306      2.894524
  H      -3.756673     -5.646098     -0.605458
  H      -4.884964     -6.392128      0.541716
  H      -1.815924     -6.230014      0.797828
  H      -2.728176     -7.739146      0.520133
  C      -3.051665     -3.659538      0.978476
  C      -2.870236     -2.916234     -0.194116
  C      -2.089814     -1.763037     -0.101678
  C      -1.542079     -1.362339      1.122365
  C      -1.705804     -2.190504      2.237209
  C      -1.179233     -1.929381      3.596733
  O      -0.671947     -2.805058      4.297432
  C      -1.444497     -0.535217      4.112930
  O      -1.441211      0.518906      3.561865
  Br     -1.952933     -0.646878      6.116400
  N      -2.386658     -3.359346      2.123542
  C      -6.457573     -5.656245      3.983345
  C      -7.452709     -6.464577      4.595858
  C      -8.750179     -5.985875      4.717654
  C      -9.067835     -4.709756      4.248902
  C      -8.027620     -3.982667      3.671352
  C      -8.226884     -2.614306      3.149944
  O      -9.240261     -1.946411      3.185832
  C      -6.940527     -1.960320      2.591474
  O      -6.145364     -1.318974      3.218986
  Br     -6.837991     -2.136599      0.643827
  N      -6.771223     -4.429440      3.524351
  C      -1.972325     -4.965142      5.851071
  C      -0.712428     -4.880502      6.500490
  C      -0.653003     -4.521787      7.839100
  C      -1.831957     -4.229556      8.530749
  C      -3.020570     -4.330797      7.809341
  C      -4.330541     -4.040880      8.421739
  O      -4.558603     -3.572651      9.518418
  C      -5.529116     -4.309684      7.483199
  O      -6.000742     -3.547868      6.686241
  Br     -6.330194     -6.059717      7.868119
  N      -3.107973     -4.700627      6.521030
  H      -3.384460     -3.189424     -1.114251
  H      -1.937896     -1.141660     -0.985230
  H      -0.973000     -0.438663      1.207775
  H      -7.208605     -7.443806      5.001426
  H      -9.511005     -6.605223      5.195627
  H     -10.067646     -4.283995      4.322674
  H       0.209044     -5.045107      5.946157
  H       0.315505     -4.440774      8.336826
  H      -1.843575     -3.925816      9.577917
  N      -4.239136     -3.323311      4.211838
  N      -4.755353     -2.374048      5.075855
  H      -5.290369     -2.830771      5.856804
  H      -5.396193     -1.739451      4.544717
  H      -3.970547     -1.799110      5.491713
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364694999411
  N      -3.946800     -4.658021      1.274579
  C      -3.929039     -5.875722      0.474421
  C      -2.786684     -6.737388      1.011231
  N      -2.943704     -6.848412      2.490592
  C      -4.012912     -7.831860      2.822571
  C      -4.754791     -7.379128      4.069141
  N      -5.148087     -5.989053      3.849877
  Mo     -3.656125     -4.711002      3.338368
  N      -2.128940     -5.257012      4.524552
  C      -1.058074     -5.923779      3.782983
  C      -1.666272     -7.186110      3.182652
  H      -0.220773     -6.201182      4.436153
  H      -0.663058     -5.251479      3.005352
  H      -1.893467     -7.884676      3.997578
  H      -0.974859     -7.686537      2.488087
  H      -5.616805     -8.041573      4.221979
  H      -4.113889     -7.448914      4.963594
  H      -4.722010     -7.862300      1.987718
  H      -3.580917     -8.837454      2.939418
  H      -3.769704     -5.652619     -0.592587
  H      -4.900553     -6.382402      0.562156
  H      -1.830046     -6.231321      0.813330
  H      -2.749188     -7.739885      0.550488
  C      -3.052056     -3.655966      0.974336
  C      -2.868095     -2.923302     -0.205152
  C      -2.084094     -1.771739     -0.121672
  C      -1.538045     -1.361546      1.100659
  C      -1.705168     -2.180084      2.222269
  C      -1.190062     -1.903283      3.582458
  O      -0.681364     -2.766333      4.298316
  C      -1.475561     -0.508662      4.078687
  O      -1.477975      0.538791      3.514899
  Br     -1.983705     -0.599290      6.084163
  N      -2.386359     -3.348780      2.116919
  C      -6.465329     -5.599099      3.983848
  C      -7.469674     -6.369141      4.629435
  C      -8.761085     -5.868952      4.731360
  C      -9.065465     -4.612054      4.203811
  C      -8.019195     -3.924461      3.589335
  C      -8.212514     -2.587218      2.986621
  O      -9.224643     -1.916606      2.983857
  C      -6.933790     -1.977807      2.358218
  O      -6.129772     -1.285473      2.917555
  Br     -6.875752     -2.285422      0.426375
  N      -6.766747     -4.390566      3.467987
  C      -1.972395     -4.946142      5.864531
  C      -0.701962     -4.817113      6.485173
  C      -0.623182     -4.479022      7.827760
  C      -1.795774     -4.270182      8.558288
  C      -2.998917     -4.429219      7.871698
  C      -4.299425     -4.277313      8.555794
  O      -4.505850     -3.877161      9.683574
  C      -5.525135     -4.654276      7.690471
  O      -6.144038     -3.931452      6.961538
  Br     -6.091625     -6.495313      8.066989
  N      -3.103809     -4.761761      6.571762
  H      -3.383521     -3.202219     -1.123803
  H      -1.930319     -1.157496     -1.010412
  H      -0.969380     -0.437006      1.180079
  H      -7.236517     -7.330663      5.080629
  H      -9.528241     -6.456877      5.236941
  H     -10.061746     -4.174473      4.254918
  H       0.210935     -4.924338      5.903728
  H       0.352522     -4.359294      8.300415
  H      -1.793648     -4.002712      9.613859
  N      -4.232245     -3.285225      4.205172
  N      -4.738773     -2.321441      5.057749
  H      -5.266339     -2.764213      5.850357
  H      -5.382899     -1.694279      4.520854
  H      -3.949300     -1.742109      5.459100
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.356848000039
  N      -3.932567     -4.640796      1.288876
  C      -3.931049     -5.852250      0.481984
  C      -2.795031     -6.724912      1.003183
  N      -2.942626     -6.847605      2.481837
  C      -4.019169     -7.824385      2.814250
  C      -4.748553     -7.372176      4.068555
  N      -5.132434     -5.977629      3.857133
  Mo     -3.629270     -4.710233      3.350110
  N      -2.099770     -5.278979      4.522587
  C      -1.040865     -5.952248      3.770307
  C      -1.665254     -7.203940      3.164537
  H      -0.200990     -6.248020      4.414861
  H      -0.640830     -5.276282      2.995721
  H      -1.899800     -7.906878      3.977704
  H      -0.978051     -7.707646      2.465171
  H      -5.615335     -8.027555      4.223014
  H      -4.102947     -7.452119      4.959115
  H      -4.734999     -7.842092      1.981183
  H      -3.596352     -8.836998      2.922543
  H      -3.777758     -5.623578     -0.583384
  H      -4.903836     -6.351363      0.573255
  H      -1.837461     -6.225832      0.803354
  H      -2.771017     -7.720221      0.533176
  C      -3.028870     -3.646295      0.990011
  C      -2.849052     -2.905911     -0.183658
  C      -2.068320     -1.756228     -0.097267
  C      -1.524833     -1.350535      1.124202
  C      -1.682787     -2.178388      2.238657
  C      -1.196469     -1.900369      3.605602
  O      -0.695994     -2.765401      4.327732
  C      -1.574931     -0.535086      4.121765
  O      -1.620116      0.524538      3.577474
  Br     -2.335965     -0.740080      6.028891
  N      -2.356949     -3.348551      2.128408
  C      -6.449527     -5.582030      3.996769
  C      -7.443093     -6.343138      4.667802
  C      -8.734970     -5.845956      4.771561
  C      -9.051107     -4.602922      4.217859
  C      -8.015267     -3.921060      3.579719
  C      -8.226044     -2.593949      2.952628
  O      -9.246404     -1.936223      2.937621
  C      -6.982268     -2.014675      2.241162
  O      -6.178558     -1.269841      2.726783
  Br     -7.031848     -2.386533      0.318321
  N      -6.762166     -4.383540      3.457093
  C      -1.939520     -4.977834      5.863667
  C      -0.670944     -4.871912      6.495376
  C      -0.602205     -4.524316      7.833649
  C      -1.779241     -4.280477      8.549219
  C      -2.976276     -4.419704      7.851828
  C      -4.284042     -4.231721      8.511589
  O      -4.503097     -3.821376      9.633566
  C      -5.499735     -4.616416      7.625838
  O      -6.132037     -3.884420      6.916407
  Br     -6.178531     -6.373869      8.148971
  N      -3.072379     -4.762019      6.556630
  H      -3.368255     -3.176875     -1.097887
  H      -1.922023     -1.136063     -0.980064
  H      -0.968277     -0.421057      1.208393
  H      -7.199199     -7.293543      5.140181
  H      -9.494514     -6.425709      5.298796
  H     -10.049272     -4.171367      4.268598
  H       0.246379     -5.001770      5.924040
  H       0.371016     -4.417193      8.315831
  H      -1.782909     -3.993789      9.604195
  N      -4.186495     -3.283616      4.233880
  N      -4.672917     -2.323360      5.103829
  H      -5.188068     -2.773005      5.901544
  H      -5.323048     -1.689058      4.581750
  H      -3.877637     -1.749743      5.497647
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.363899431879
  N      -3.944532     -4.652943      1.283438
  C      -3.931240     -5.866936      0.478524
  C      -2.786950     -6.730630      1.004802
  N      -2.936671     -6.850351      2.484161
  C      -4.007854     -7.834117      2.815500
  C      -4.746060     -7.385274      4.066220
  N      -5.136091     -5.993345      3.852959
  Mo     -3.642443     -4.716513      3.345243
  N      -2.111763     -5.271943      4.521824
  C      -1.044704     -5.938296      3.774708
  C      -1.657584     -7.195216      3.170413
  H      -0.205687     -6.223944      4.422978
  H      -0.648878     -5.262420      2.999353
  H      -1.887005     -7.897422      3.984086
  H      -0.966833     -7.694860      2.473374
  H      -5.610864     -8.045242      4.218350
  H      -4.102945     -7.461001      4.959294
  H      -4.720320     -7.858297      1.980625
  H      -3.578357     -8.843184      2.926645
  H      -3.777856     -5.639556     -0.587700
  H      -4.901280     -6.373898      0.569157
  H      -1.831422     -6.224083      0.805376
  H      -2.753149     -7.729226      0.537658
  C      -3.049790     -3.651598      0.982876
  C      -2.873694     -2.913980     -0.194445
  C      -2.095910     -1.760480     -0.113514
  C      -1.547074     -1.350784      1.105763
  C      -1.702509     -2.172448      2.226147
  C      -1.177092     -1.887458      3.580059
  O      -0.651237     -2.743591      4.293019
  C      -1.462291     -0.491408      4.071500
  O      -1.483554      0.551686      3.497718
  Br     -1.943452     -0.565660      6.080797
  N      -2.377968     -3.345737      2.122653
  C      -6.452998     -5.601197      3.990956
  C      -7.449953     -6.363559      4.655791
  C      -8.739585     -5.860000      4.766561
  C      -9.047962     -4.607090      4.230859
  C      -8.006927     -3.925092      3.601136
  C      -8.198942     -2.584197      3.003419
  O      -9.210057     -1.912056      3.001979
  C      -6.938629     -2.005921      2.315627
  O      -6.128719     -1.283354      2.825289
  Br     -6.994364     -2.301987      0.381399
  N      -6.758176     -4.396029      3.467542
  C      -1.961847     -4.968883      5.863191
  C      -0.699956     -4.844374      6.503544
  C      -0.643968     -4.492190      7.843418
  C      -1.828942     -4.265757      8.550921
  C      -3.019295     -4.425457      7.844251
  C      -4.335218     -4.255820      8.491961
  O      -4.570759     -3.852607      9.613323
  C      -5.533035     -4.675104      7.601965
  O      -6.183181     -3.957210      6.894175
  Br     -6.181490     -6.441665      8.143666
  N      -3.101800     -4.771255      6.548413
  H      -3.392503     -3.191991     -1.110125
  H      -1.950781     -1.143681     -1.000956
  H      -0.984087     -0.423429      1.183657
  H      -7.210144     -7.319475      5.118143
  H      -9.501663     -6.440714      5.287983
  H     -10.042303     -4.166710      4.291915
  H       0.222236     -4.960229      5.938471
  H       0.323668     -4.370862      8.331358
  H      -1.844268     -3.980979      9.602995
  N      -4.214325     -3.295901      4.225839
  N      -4.713157     -2.339397      5.092272
  H      -5.226757     -2.791469      5.891498
  H      -5.366638     -1.712440      4.566996
  H      -3.923149     -1.757883      5.486687
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.363984947049
  N      -3.948936     -4.652490      1.280054
  C      -3.931042     -5.871060      0.481143
  C      -2.791184     -6.734067      1.021366
  N      -2.951988     -6.844731      2.500503
  C      -4.024300     -7.826185      2.829852
  C      -4.772010     -7.369979      4.071605
  N      -5.161859     -5.979727      3.847946
  Mo     -3.664129     -4.704918      3.344527
  N      -2.137870     -5.253407      4.532682
  C      -1.068453     -5.921297      3.791216
  C      -1.676666     -7.184277      3.194667
  H      -0.230298     -6.198275      4.444259
  H      -0.673684     -5.250374      3.012116
  H      -1.906855     -7.880543      4.011342
  H      -0.984019     -7.687363      2.502817
  H      -5.637051     -8.029728      4.220648
  H      -4.136117     -7.439853      4.969898
  H      -4.729713     -7.856229      1.991359
  H      -3.594993     -8.832906      2.950128
  H      -3.768902     -5.649292     -0.585706
  H      -4.903479     -6.376354      0.566997
  H      -1.833224     -6.229199      0.826026
  H      -2.754013     -7.736495      0.560541
  C      -3.050823     -3.652861      0.981936
  C      -2.864043     -2.920912     -0.197714
  C      -2.083144     -1.767637     -0.113346
  C      -1.541714     -1.355297      1.110362
  C      -1.709587     -2.173532      2.232218
  C      -1.191632     -1.895736      3.591906
  O      -0.685597     -2.760943      4.307365
  C      -1.473148     -0.501418      4.091928
  O      -1.473876      0.546847      3.529317
  Br     -1.977385     -0.592018      6.096376
  N      -2.387962     -3.343833      2.126415
  C      -6.481673     -5.593799      3.969684
  C      -7.484626     -6.366438      4.613827
  C      -8.780901     -5.876038      4.701258
  C      -9.090632     -4.625308      4.162848
  C      -8.043629     -3.933010      3.555224
  C      -8.233469     -2.596190      2.952854
  O      -9.246233     -1.927150      2.935212
  C      -6.950481     -1.995139      2.326684
  O      -6.143284     -1.309201      2.889326
  Br     -6.862701     -2.344917      0.402513
  N      -6.787684     -4.391291      3.443829
  C      -1.971174     -4.947145      5.872728
  C      -0.691616     -4.829461      6.477007
  C      -0.590694     -4.493923      7.818747
  C      -1.750659     -4.279055      8.566989
  C      -2.964016     -4.430104      7.897422
  C      -4.254662     -4.282206      8.597348
  O      -4.452917     -3.893476      9.729664
  C      -5.487778     -4.645261      7.734260
  O      -6.082455     -3.921244      6.984383
  Br     -6.029398     -6.506082      8.041720
  N      -3.091047     -4.758207      6.597543
  H      -3.376408     -3.201751     -1.117628
  H      -1.928229     -1.153890     -1.002322
  H      -0.974880     -0.429755      1.190277
  H      -7.246328     -7.322431      5.074198
  H      -9.547360     -6.466065      5.204957
  H     -10.090277     -4.194507      4.204320
  H       0.212047     -4.943512      5.882153
  H       0.392494     -4.381646      8.276877
  H      -1.731380     -4.012919      9.622446
  N      -4.242795     -3.276187      4.205909
  N      -4.748865     -2.305543      5.050784
  H      -5.294013     -2.741920      5.835584
  H      -5.377441     -1.672862      4.503101
  H      -3.959871     -1.732399      5.461206
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364984986245
  N      -3.946896     -4.648340      1.284517
  C      -3.936693     -5.863896      0.481507
  C      -2.797919     -6.732930      1.013336
  N      -2.950366     -6.847855      2.492988
  C      -4.021730     -7.828618      2.826044
  C      -4.762001     -7.373577      4.072517
  N      -5.150236     -5.982095      3.853401
  Mo     -3.651915     -4.708938      3.347662
  N      -2.122714     -5.264713      4.526779
  C      -1.057666     -5.934830      3.780057
  C      -1.672331     -7.192992      3.179737
  H      -0.218416     -6.217859      4.428837
  H      -0.663018     -5.262427      3.001726
  H      -1.900885     -7.892206      3.994243
  H      -0.984096     -7.694988      2.482738
  H      -5.627774     -8.031512      4.224085
  H      -4.122040     -7.446891      4.967409
  H      -4.731620     -7.856399      1.991356
  H      -3.592733     -8.835882      2.942150
  H      -3.778406     -5.638788     -0.585000
  H      -4.910178     -6.365869      0.569703
  H      -1.839580     -6.231427      0.814284
  H      -2.767096     -7.733533      0.549370
  C      -3.048143     -3.649554      0.985403
  C      -2.864736     -2.914034     -0.192150
  C      -2.079142     -1.764309     -0.107952
  C      -1.531119     -1.357518      1.113996
  C      -1.697713     -2.178140      2.233833
  C      -1.178342     -1.905315      3.593030
  O      -0.675759     -2.774523      4.306573
  C      -1.453824     -0.510467      4.094613
  O      -1.452507      0.538983      3.533047
  Br     -1.956694     -0.603526      6.097920
  N      -2.379403     -3.346146      2.127187
  C      -6.470139     -5.596314      3.978973
  C      -7.467189     -6.368992      4.632328
  C      -8.763519     -5.880774      4.727568
  C      -9.079429     -4.632680      4.186746
  C      -8.038913     -3.940161      3.567971
  C      -8.242700     -2.608321      2.956864
  O      -9.259280     -1.944640      2.949071
  C      -6.967708     -1.995856      2.327391
  O      -6.183403     -1.277936      2.881606
  Br     -6.911246     -2.304682      0.395061
  N      -6.782018     -4.395679      3.450404
  C      -1.961625     -4.956090      5.866456
  C      -0.690440     -4.827474      6.486687
  C      -0.611592     -4.476075      7.825557
  C      -1.784136     -4.255571      8.553497
  C      -2.986482     -4.419119      7.867602
  C      -4.289586     -4.261541      8.542922
  O      -4.505520     -3.858628      9.667767
  C      -5.505475     -4.651579      7.666693
  O      -6.129731     -3.931026      6.938447
  Br     -6.086154     -6.480597      8.070239
  N      -3.091444     -4.763780      6.571895
  H      -3.382312     -3.189576     -1.109705
  H      -1.926454     -1.148455     -0.995126
  H      -0.961931     -0.433781      1.194427
  H      -7.223595     -7.323528      5.094049
  H      -9.525696     -6.470889      5.238730
  H     -10.079972     -4.204675      4.232811
  H       0.222401     -4.940734      5.906118
  H       0.364417     -4.353237      8.297039
  H      -1.781874     -3.975142      9.606598
  N      -4.221496     -3.283238      4.220652
  N      -4.719751     -2.317076      5.076456
  H      -5.245728     -2.759230      5.872319
  H      -5.362844     -1.688332      4.540865
  H      -3.928467     -1.739600      5.473754
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364863004330
  N      -3.945209     -4.648498      1.280347
  C      -3.931243     -5.864193      0.476547
  C      -2.790847     -6.731307      1.009731
  N      -2.946677     -6.847748      2.489265
  C      -4.019737     -7.829374      2.817544
  C      -4.761631     -7.377439      4.064184
  N      -5.149196     -5.984751      3.848616
  Mo     -3.651221     -4.711036      3.344178
  N      -2.124055     -5.267583      4.525242
  C      -1.056565     -5.937422      3.781175
  C      -1.669578     -7.194770      3.178847
  H      -0.219394     -6.219439      4.432658
  H      -0.660145     -5.265258      3.003801
  H      -1.900727     -7.895349      3.992583
  H      -0.979740     -7.696411      2.482806
  H      -5.628085     -8.035732      4.212276
  H      -4.122801     -7.454129      4.960140
  H      -4.728921     -7.854148      1.980715
  H      -3.591377     -8.838037      2.931496
  H      -3.771524     -5.638643     -0.589655
  H      -4.904226     -6.368182      0.562902
  H      -1.832164     -6.227619      0.813278
  H      -2.756822     -7.732145      0.545026
  C      -3.047301     -3.648764      0.982211
  C      -2.864438     -2.912309     -0.195623
  C      -2.079050     -1.762130     -0.110664
  C      -1.531145     -1.355585      1.112171
  C      -1.698275     -2.176306      2.232381
  C      -1.182018     -1.901254      3.592569
  O      -0.674119     -2.765527      4.307789
  C      -1.452246     -0.504461      4.086743
  O      -1.452492      0.540858      3.518683
  Br     -1.978076     -0.589004      6.087443
  N      -2.379482     -3.345151      2.125016
  C      -6.468565     -5.598351      3.978850
  C      -7.465864     -6.371536      4.631628
  C      -8.760035     -5.879197      4.735958
  C      -9.073236     -4.625658      4.205991
  C      -8.032243     -3.933147      3.588478
  C      -8.230710     -2.593847      2.994010
  O      -9.253644     -1.940766      2.963570
  C      -6.962268     -1.996648      2.335340
  O      -6.149088     -1.300092      2.875429
  Br     -6.921394     -2.346633      0.411029
  N      -6.777393     -4.392485      3.462280
  C      -1.965410     -4.957582      5.864640
  C      -0.696153     -4.832522      6.488798
  C      -0.619846     -4.479246      7.828342
  C      -1.793942     -4.254651      8.552710
  C      -2.994771     -4.416612      7.863076
  C      -4.299958     -4.250219      8.532982
  O      -4.518262     -3.848352      9.657972
  C      -5.512899     -4.642515      7.654328
  O      -6.152231     -3.915424      6.946152
  Br     -6.100465     -6.465869      8.073425
  N      -3.096793     -4.764106      6.566844
  H      -3.381859     -3.187830     -1.114471
  H      -1.926920     -1.145379     -0.998167
  H      -0.962493     -0.431316      1.193450
  H      -7.223898     -7.329318      5.086469
  H      -9.521722     -6.469656      5.245646
  H     -10.071425     -4.192848      4.260719
  H       0.217855     -4.950399      5.911393
  H       0.354540     -4.360659      8.302274
  H      -1.794625     -3.975560      9.604447
  N      -4.218353     -3.287106      4.220641
  N      -4.718216     -2.323195      5.079148
  H      -5.235682     -2.768805      5.878145
  H      -5.368882     -1.698218      4.548446
  H      -3.927352     -1.741531      5.473285
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364989573356
  N      -3.943101     -4.653296      1.279847
  C      -3.928418     -5.869648      0.477981
  C      -2.788073     -6.734685      1.012350
  N      -2.944431     -6.849667      2.491590
  C      -4.016645     -7.831637      2.820268
  C      -4.760491     -7.378258      4.065206
  N      -5.149187     -5.986031      3.847779
  Mo     -3.651226     -4.711926      3.343805
  N      -2.124359     -5.265892      4.526758
  C      -1.056363     -5.935092      3.783599
  C      -1.667777     -7.193973      3.182360
  H      -0.218593     -6.215966      4.435329
  H      -0.660474     -5.262767      3.005746
  H      -1.898601     -7.893579      3.996811
  H      -0.976743     -7.695532      2.487570
  H      -5.626213     -8.037094      4.213464
  H      -4.122530     -7.452977      4.961762
  H      -4.724581     -7.858985      1.982681
  H      -3.587288     -8.839359      2.936779
  H      -3.768711     -5.645378     -0.588318
  H      -4.900628     -6.374214      0.564933
  H      -1.830330     -6.230508      0.815658
  H      -2.753425     -7.735466      0.548747
  C      -3.045632     -3.653377      0.981033
  C      -2.862414     -2.918597     -0.197240
  C      -2.079044     -1.767472     -0.113424
  C      -1.532448     -1.358635      1.108546
  C      -1.697954     -2.178560      2.229199
  C      -1.180945     -1.902767      3.588378
  O      -0.674003     -2.768067      4.303702
  C      -1.454998     -0.506854      4.084211
  O      -1.447947      0.541185      3.520098
  Br     -1.983614     -0.596224      6.082078
  N      -2.378646     -3.347778      2.123283
  C      -6.468742     -5.599485      3.977810
  C      -7.466343     -6.372490      4.630621
  C      -8.760568     -5.880214      4.733755
  C      -9.073366     -4.626928      4.202824
  C      -8.032006     -3.933822      3.586371
  C      -8.230817     -2.593233      2.993282
  O      -9.249916     -1.933570      2.977360
  C      -6.959555     -1.988544      2.349291
  O      -6.167441     -1.273930      2.896473
  Br     -6.943929     -2.266800      0.411718
  N      -6.777196     -4.393235      3.460914
  C      -1.966304     -4.955824      5.866353
  C      -0.696607     -4.832384      6.490326
  C      -0.620169     -4.479768      7.829262
  C      -1.794101     -4.254308      8.553798
  C      -2.995040     -4.416176      7.865065
  C      -4.300294     -4.252951      8.535313
  O      -4.519714     -3.847103      9.658587
  C      -5.512672     -4.650744      7.657987
  O      -6.141805     -3.932999      6.931389
  Br     -6.083526     -6.481634      8.064556
  N      -3.097467     -4.761943      6.569068
  H      -3.378529     -3.195997     -1.115393
  H      -1.927050     -1.152050     -1.001226
  H      -0.964919     -0.433842      1.188452
  H      -7.224453     -7.329837      5.086938
  H      -9.522750     -6.470305      5.244171
  H     -10.071586     -4.194307      4.256973
  H       0.217425     -4.951777      5.912876
  H       0.354733     -4.361050      8.303235
  H      -1.794074     -3.973355      9.606270
  N      -4.222787     -3.286584      4.215975
  N      -4.724239     -2.320555      5.070893
  H      -5.245789     -2.764400      5.868561
  H      -5.372533     -1.696309      4.536356
  H      -3.934768     -1.738592      5.466910
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.364799260884
  N      -3.951363     -4.642249      1.288790
  C      -3.943786     -5.857258      0.485062
  C      -2.804601     -6.727285      1.013729
  N      -2.953860     -6.843527      2.493646
  C      -4.024728     -7.824298      2.828565
  C      -4.762851     -7.368987      4.076213
  N      -5.151765     -5.977309      3.857460
  Mo     -3.652695     -4.704909      3.351436
  N      -2.122372     -5.264137      4.527357
  C      -1.058577     -5.933145      3.778206
  C      -1.674463     -7.190203      3.177312
  H      -0.218184     -6.216698      4.425458
  H      -0.665328     -5.259628      2.999972
  H      -1.901983     -7.890770      3.991348
  H      -0.987501     -7.691380      2.478268
  H      -5.628244     -8.027090      4.228529
  H      -4.121771     -7.442372      4.970379
  H      -4.736109     -7.852566      1.994779
  H      -3.595390     -8.831644      2.944376
  H      -3.787342     -5.631669     -0.581521
  H      -4.917311     -6.358594      0.574835
  H      -1.846427     -6.226286      0.812988
  H      -2.775530     -7.727365      0.548832
  C      -3.052190     -3.644050      0.988730
  C      -2.870633     -2.907540     -0.188415
  C      -2.083175     -1.759233     -0.104896
  C      -1.530540     -1.355015      1.115670
  C      -1.694515     -2.177081      2.234854
  C      -1.169322     -1.909282      3.592517
  O      -0.671790     -2.783181      4.304059
  C      -1.443704     -0.516906      4.100620
  O      -1.427254      0.537360      3.548380
  Br     -1.953452     -0.622513      6.102053
  N      -2.380143     -3.343032      2.128960
  C      -6.472972     -5.594023      3.980816
  C      -7.468705     -6.367451      4.635828
  C      -8.768060     -5.886000      4.722354
  C      -9.088986     -4.644630      4.169062
  C      -8.050075     -3.951377      3.548771
  C      -8.261586     -2.629768      2.918604
  O      -9.278866     -1.967228      2.911624
  C      -6.980613     -2.002480      2.317146
  O      -6.204284     -1.294325      2.894933
  Br     -6.863622     -2.325590      0.389949
  N      -6.789301     -4.399130      3.442099
  C      -1.958679     -4.957528      5.867208
  C      -0.686168     -4.835194      6.485940
  C      -0.604042     -4.484197      7.824672
  C      -1.774637     -4.257575      8.554065
  C      -2.978430     -4.416796      7.870041
  C      -4.280847     -4.251050      8.544325
  O      -4.497017     -3.836589      9.664918
  C      -5.496223     -4.646657      7.670239
  O      -6.120391     -3.929240      6.938886
  Br     -6.086805     -6.465932      8.099946
  N      -3.086647     -4.761297      6.574569
  H      -3.390872     -3.181152     -1.104861
  H      -1.932003     -1.142667     -0.991718
  H      -0.958843     -0.432866      1.195208
  H      -7.221686     -7.316862      5.106107
  H      -9.528962     -6.476477      5.234838
  H     -10.092615     -4.223007      4.205239
  H       0.225509     -4.953797      5.904422
  H       0.373196     -4.366085      8.294832
  H      -1.769753     -3.975934      9.607026
  N      -4.218387     -3.279306      4.227382
  N      -4.714470     -2.312077      5.083541
  H      -5.240161     -2.753825      5.879687
  H      -5.358090     -1.682639      4.548825
  H      -3.921740     -1.735529      5.480603
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.365042155741
  N      -3.946209     -4.647517      1.283630
  C      -3.935047     -5.862930      0.480334
  C      -2.795435     -6.731029      1.011986
  N      -2.948697     -6.847014      2.491575
  C      -4.020278     -7.828495      2.822708
  C      -4.761364     -7.374514      4.068932
  N      -5.149958     -5.982389      3.851503
  Mo     -3.651525     -4.708858      3.347106
  N      -2.123417     -5.265834      4.526625
  C      -1.057179     -5.935061      3.780824
  C      -1.670722     -7.192803      3.179033
  H      -0.218532     -6.217339      4.430646
  H      -0.662295     -5.262104      3.003114
  H      -1.900058     -7.893238      3.992828
  H      -0.981627     -7.693938      2.482039
  H      -5.627078     -8.032915      4.218871
  H      -4.121911     -7.449064      4.964279
  H      -4.729715     -7.856167      1.986951
  H      -3.590909     -8.835991      2.938713
  H      -3.776478     -5.637551     -0.586058
  H      -4.908223     -6.365762      0.568124
  H      -1.837157     -6.228574      0.813581
  H      -2.763582     -7.731529      0.547511
  C      -3.047829     -3.648349      0.984671
  C      -2.864664     -2.912515     -0.192948
  C      -2.078233     -1.763342     -0.108924
  C      -1.528292     -1.357515      1.112555
  C      -1.694294     -2.178371      2.232515
  C      -1.172928     -1.907148      3.591141
  O      -0.671017     -2.776812      4.304537
  C      -1.440240     -0.510801      4.090886
  O      -1.430089      0.538286      3.529172
  Br     -1.974500     -0.604368      6.087504
  N      -2.378544     -3.345446      2.126314
  C      -6.470095     -5.597618      3.979687
  C      -7.466082     -6.371792      4.633426
  C      -8.762299     -5.884142      4.732072
  C      -9.078969     -4.634736      4.194531
  C      -8.039235     -3.940552      3.576717
  C      -8.244037     -2.606490      2.971426
  O      -9.264855     -1.949501      2.953657
  C      -6.971395     -1.995151      2.336240
  O      -6.181554     -1.283117      2.890273
  Br     -6.918759     -2.304810      0.404407
  N      -6.782125     -4.395094      3.456474
  C      -1.963680     -4.956974      5.866356
  C      -0.693501     -4.832724      6.489220
  C      -0.616113     -4.479613      7.828025
  C      -1.789397     -4.253662      8.553288
  C      -2.990821     -4.415441      7.865366
  C      -4.295677     -4.250279      8.535473
  O      -4.515237     -3.839637      9.656899
  C      -5.507886     -4.648073      7.658289
  O      -6.136552     -3.930047      6.931487
  Br     -6.082858     -6.476253      8.071096
  N      -3.094212     -4.762306      6.569813
  H      -3.382852     -3.187528     -1.110636
  H      -1.925965     -1.147255     -0.996260
  H      -0.957649     -0.434570      1.192573
  H      -7.221467     -7.326714      5.093393
  H      -9.523329     -6.475218      5.243139
  H     -10.079299     -4.206430      4.243230
  H       0.220118     -4.951310      5.911002
  H       0.359172     -4.360452      8.301240
  H      -1.788473     -3.971874      9.605505
  N      -4.220755     -3.283848      4.221492
  N      -4.720506     -2.317161      5.076415
  H      -5.243183     -2.760285      5.873865
  H      -5.367610     -1.691529      4.541916
  H      -3.929569     -1.736938      5.472305
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.365028048152
  N      -3.945004     -4.650623      1.281718
  C      -3.931854     -5.866587      0.479208
  C      -2.791392     -6.732593      1.011965
  N      -2.946097     -6.848231      2.491367
  C      -4.018068     -7.830177      2.821202
  C      -4.760918     -7.376607      4.066723
  N      -5.149799     -5.984429      3.849224
  Mo     -3.651585     -4.710538      3.345448
  N      -2.124104     -5.266273      4.526714
  C      -1.056820     -5.934806      3.781914
  C      -1.668708     -7.193156      3.180428
  H      -0.218310     -6.215817      4.432414
  H      -0.662050     -5.261856      3.004073
  H      -1.898645     -7.893447      3.994526
  H      -0.978528     -7.694095      2.484458
  H      -5.626634     -8.035465      4.215504
  H      -4.122358     -7.451222      4.962921
  H      -4.726668     -7.858000      1.984149
  H      -3.588547     -8.837851      2.937744
  H      -3.773020     -5.641964     -0.587131
  H      -4.904235     -6.370632      0.566862
  H      -1.833559     -6.228862      0.814425
  H      -2.757800     -7.733239      0.547828
  C      -3.047273     -3.651044      0.982686
  C      -2.864661     -2.915694     -0.195376
  C      -2.080655     -1.764924     -0.111425
  C      -1.532804     -1.357029      1.110378
  C      -1.697545     -2.177737      2.230631
  C      -1.179799     -1.903543      3.589798
  O      -0.675871     -2.770276      4.305464
  C      -1.459785     -0.510345      4.089575
  O      -1.441437      0.541430      3.533079
  Br     -1.983341     -0.608357      6.089250
  N      -2.379260     -3.346341      2.124592
  C      -6.469772     -5.598841      3.978241
  C      -7.466854     -6.371776      4.632136
  C      -8.762167     -5.881698      4.732243
  C      -9.076800     -4.630931      4.196292
  C      -8.036042     -3.937955      3.578734
  C      -8.238104     -2.601976      2.976565
  O      -9.258015     -1.943699      2.958637
  C      -6.964424     -1.992306      2.341822
  O      -6.173315     -1.282549      2.897018
  Br     -6.916308     -2.292965      0.408350
  N      -6.779872     -4.394886      3.457087
  C      -1.964342     -4.956856      5.866335
  C      -0.693807     -4.835620      6.489095
  C      -0.615289     -4.484056      7.828234
  C      -1.788001     -4.256932      8.554197
  C      -2.989923     -4.415823      7.866527
  C      -4.294505     -4.250014      8.537695
  O      -4.512658     -3.841331      9.660239
  C      -5.508394     -4.640910      7.659401
  O      -6.140892     -3.915672      6.943152
  Br     -6.087078     -6.469339      8.065013
  N      -3.094376     -4.761167      6.570461
  H      -3.381794     -3.192213     -1.113338
  H      -1.929349     -1.148884     -0.998960
  H      -0.964757     -0.432531      1.190429
  H      -7.223688     -7.327290      5.091729
  H      -9.523894     -6.471687      5.243471
  H     -10.076214     -4.200504      4.246486
  H       0.219452     -4.956372      5.910813
  H       0.360338     -4.367720      8.301278
  H      -1.786285     -3.976517      9.606762
  N      -4.221644     -3.285435      4.218900
  N      -4.722237     -2.317991      5.072529
  H      -5.242220     -2.760968      5.871972
  H      -5.372249     -1.695511      4.537956
  H      -3.932117     -1.734867      5.465846
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.365046967554
  N      -3.946036     -4.648465      1.283796
  C      -3.934464     -5.863874      0.480526
  C      -2.794400     -6.731325      1.012025
  N      -2.947882     -6.847578      2.491520
  C      -4.019597     -7.829273      2.822136
  C      -4.761220     -7.375643      4.068255
  N      -5.149863     -5.983393      3.851152
  Mo     -3.651500     -4.709653      3.347294
  N      -2.123444     -5.266631      4.526926
  C      -1.056972     -5.935424      3.781131
  C      -1.669989     -7.193246      3.179263
  H      -0.218202     -6.217335      4.430961
  H      -0.662332     -5.262240      3.003458
  H      -1.899439     -7.893878      3.993045
  H      -0.980568     -7.694126      2.482407
  H      -5.626953     -8.034206      4.217637
  H      -4.122038     -7.450472      4.963865
  H      -4.728790     -7.856974      1.985889
  H      -3.590162     -8.836877      2.938240
  H      -3.776098     -5.638547     -0.585832
  H      -4.907312     -6.367163      0.568459
  H      -1.836338     -6.228360      0.813819
  H      -2.762066     -7.731738      0.547399
  C      -3.047972     -3.649129      0.984773
  C      -2.865180     -2.913432     -0.193018
  C      -2.079997     -1.763465     -0.109116
  C      -1.530950     -1.356693      1.112412
  C      -1.696116     -2.177568      2.232493
  C      -1.176542     -1.904607      3.591295
  O      -0.672376     -2.772198      4.305644
  C      -1.448367     -0.508921      4.089878
  O      -1.434844      0.540719      3.529353
  Br     -1.982056     -0.603048      6.087077
  N      -2.379139     -3.345429      2.126495
  C      -6.469916     -5.598140      3.979446
  C      -7.466719     -6.371364      4.633239
  C      -8.762489     -5.882385      4.731878
  C      -9.077919     -4.632619      4.194213
  C      -8.037474     -3.939519      3.576375
  C      -8.240772     -2.605240      2.971010
  O      -9.260788     -1.947072      2.953154
  C      -6.967277     -1.995500      2.336028
  O      -6.176576     -1.284881      2.890750
  Br     -6.916602     -2.301136      0.403615
  N      -6.780770     -4.395239      3.456399
  C      -1.963419     -4.957822      5.866644
  C      -0.693027     -4.835789      6.489529
  C      -0.614997     -4.483335      7.828472
  C      -1.787898     -4.255800      8.553935
  C      -2.989581     -4.415644      7.866083
  C      -4.294410     -4.248036      8.535834
  O      -4.513650     -3.837148      9.657283
  C      -5.506907     -4.645831      7.658891
  O      -6.136930     -3.927077      6.933964
  Br     -6.081497     -6.473874      8.072168
  N      -3.093591     -4.762053      6.570393
  H      -3.382952     -3.189118     -1.110768
  H      -1.928398     -1.147333     -0.996523
  H      -0.961655     -0.432939      1.192444
  H      -7.222979     -7.326273      5.093711
  H      -9.524065     -6.472573      5.243105
  H     -10.077822     -4.203256      4.242823
  H       0.220402     -4.956043      5.911360
  H       0.360493     -4.366064      8.301661
  H      -1.786454     -3.974163      9.606201
  N      -4.221408     -3.284920      4.221669
  N      -4.721965     -2.317622      5.075453
  H      -5.244117     -2.760496      5.873395
  H      -5.370002     -1.693320      4.540469
  H      -3.931393     -1.736309      5.470724
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.365047503563
  N      -3.946206     -4.647801      1.284090
  C      -3.934977     -5.863140      0.480726
  C      -2.795005     -6.730901      1.012071
  N      -2.948192     -6.847181      2.491614
  C      -4.019752     -7.828899      2.822534
  C      -4.761252     -7.375083      4.068620
  N      -5.149950     -5.982930      3.851271
  Mo     -3.651592     -4.709119      3.347586
  N      -2.123426     -5.266218      4.526972
  C      -1.057042     -5.934890      3.780885
  C      -1.670105     -7.192752      3.179048
  H      -0.218096     -6.216781      4.430475
  H      -0.662645     -5.261624      3.003160
  H      -1.899291     -7.893443      3.992789
  H      -0.980807     -7.693533      2.481994
  H      -5.627007     -8.033590      4.218204
  H      -4.121997     -7.449727      4.964160
  H      -4.728973     -7.856890      1.986426
  H      -3.590220     -8.836394      2.938830
  H      -3.776675     -5.637760     -0.585664
  H      -4.907944     -6.366244      0.568742
  H      -1.836886     -6.228106      0.813695
  H      -2.762915     -7.731309      0.547405
  C      -3.048062     -3.648536      0.985089
  C      -2.865111     -2.912751     -0.192624
  C      -2.079148     -1.763269     -0.108674
  C      -1.529331     -1.357154      1.112765
  C      -1.694944     -2.178049      2.232788
  C      -1.173828     -1.906570      3.591342
  O      -0.672802     -2.775853      4.305817
  C      -1.443023     -0.510649      4.090851
  O      -1.428698      0.539224      3.530898
  Br     -1.980480     -0.605882      6.087221
  N      -2.378935     -3.345284      2.126736
  C      -6.470067     -5.598082      3.979620
  C      -7.466208     -6.371732      4.633830
  C      -8.762258     -5.883577      4.732593
  C      -9.078579     -4.634170      4.194654
  C      -8.038687     -3.940531      3.576499
  C      -8.243047     -2.606620      2.970718
  O      -9.263753     -1.949546      2.952074
  C      -6.969987     -1.996059      2.335626
  O      -6.180164     -1.284384      2.890284
  Br     -6.918227     -2.302832      0.403538
  N      -6.781726     -4.395509      3.456286
  C      -1.963290     -4.957484      5.866702
  C      -0.692881     -4.834612      6.489393
  C      -0.614859     -4.482206      7.828355
  C      -1.787761     -4.255624      8.554091
  C      -2.989443     -4.416255      7.866439
  C      -4.294360     -4.250256      8.536363
  O      -4.514158     -3.837768      9.657090
  C      -5.506627     -4.645368      7.657871
  O      -6.136134     -3.924419      6.934633
  Br     -6.082923     -6.473661      8.067427
  N      -3.093443     -4.762524      6.570712
  H      -3.383186     -3.188000     -1.110331
  H      -1.927225     -1.147155     -0.996048
  H      -0.958984     -0.434034      1.192722
  H      -7.221741     -7.326467      5.094314
  H      -9.523369     -6.474141      5.244082
  H     -10.078743     -4.205436      4.243295
  H       0.220558     -4.954010      5.911060
  H       0.360641     -4.364330      8.301378
  H      -1.786290     -3.974231      9.606401
  N      -4.221724     -3.284354      4.221761
  N      -4.722703     -2.316238      5.074316
  H      -5.245676     -2.758363      5.872162
  H      -5.370141     -1.692286      4.538221
  H      -3.932248     -1.734772      5.469709
70
Coordinates from ORCA-job /scratch/magstr/orcajob__5670646-5oSm/orca E -13947.365049710857
  N      -3.946293     -4.647582      1.284697
  C      -3.935562     -5.862685      0.481023
  C      -2.795596     -6.730831      1.011837
  N      -2.948364     -6.847433      2.491367
  C      -4.019837     -7.829129      2.822398
  C      -4.761182     -7.375386      4.068604
  N      -5.149779     -5.983191      3.851503
  Mo     -3.651395     -4.709316      3.348119
  N      -2.123087     -5.266937      4.526969
  C      -1.056910     -5.935552      3.780552
  C      -1.670161     -7.193184      3.178425
  H      -0.217859     -6.217615      4.429908
  H      -0.662654     -5.262118      3.002921
  H      -1.899126     -7.894078      3.991947
  H      -0.981086     -7.693748      2.481061
  H      -5.626997     -8.033805      4.218201
  H      -4.121832     -7.450198      4.964032
  H      -4.729094     -7.857208      1.986427
  H      -3.590261     -8.836541      2.938664
  H      -3.777521     -5.637065     -0.585363
  H      -4.908602     -6.365624      0.569216
  H      -1.837461     -6.228177      0.813279
  H      -2.763837     -7.731148      0.546931
  C      -3.048178     -3.648319      0.985722
  C      -2.865249     -2.912438     -0.191921
  C      -2.079302     -1.762917     -0.107889
  C      -1.529499     -1.356859      1.113556
  C      -1.695003     -2.177900      2.233500
  C      -1.174031     -1.906369      3.592072
  O      -0.672811     -2.775460      4.306621
  C      -1.444209     -0.510641      4.091796
  O      -1.428506      0.539676      3.532802
  Br     -1.981588     -0.606883      6.088371
  N      -2.378979     -3.345169      2.127380
  C      -6.469839     -5.598282      3.979817
  C      -7.466070     -6.371887      4.633966
  C      -8.762046     -5.883555      4.732892
  C      -9.078206     -4.634051      4.195081
  C      -8.038266     -3.940541      3.576839
  C      -8.242576     -2.606771      2.970765
  O      -9.263238     -1.949639      2.951932
  C      -6.969656     -1.996844      2.334787
  O      -6.179266     -1.285364      2.888934
  Br     -6.918379     -2.304846      0.402935
  N      -6.781366     -4.395671      3.456514
  C      -1.962929     -4.958242      5.866698
  C      -0.692675     -4.835854      6.489778
  C      -0.614957     -4.482833      7.828595
  C      -1.787984     -4.254878      8.553704
  C      -2.989489     -4.415019      7.865634
  C      -4.294733     -4.246809      8.534344
  O      -4.514961     -3.833631      9.654731
  C      -5.506493     -4.644623      7.656469
  O      -6.136435     -3.925634      6.931671
  Br     -6.079259     -6.473807      8.067208
  N      -3.093183     -4.762190      6.570199
  H      -3.383378     -3.187594     -1.109625
  H      -1.927443     -1.146706     -0.995201
  H      -0.959203     -0.433705      1.193604
  H      -7.221680     -7.326723      5.094304
  H      -9.523231     -6.474054      5.244428
  H     -10.078307     -4.205164      4.243774
  H       0.220933     -4.956043      5.911879
  H       0.360465     -4.365325      8.301957
  H      -1.786683     -3.972600      9.605814
  N      -4.221610     -3.284833      4.222640
  N      -4.722687     -2.316050      5.074337
  H      -5.244774     -2.757650      5.873156
  H      -5.371015     -1.693227      4.537968
  H      -3.932259     -1.733645      5.468422
