66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.781702412574
  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
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.809901359991
  N      -4.155258     -4.763152      1.960342
  C      -4.262372     -6.003352      1.232991
  C      -2.871029     -6.717300      1.232664
  N      -2.417707     -7.098555      2.535104
  C      -3.188596     -8.067862      3.261208
  C      -3.893508     -7.445687      4.489985
  N      -4.547780     -6.207410      4.126358
  Mo     -4.144530     -4.084872      3.858296
  N      -2.363255     -4.777763      4.299182
  C      -1.167627     -5.134183      3.565805
  C      -1.183258     -6.624242      3.099961
  H      -0.272101     -4.966468      4.178655
  H      -1.107058     -4.470502      2.696673
  H      -0.944194     -7.258205      3.962602
  H      -0.364246     -6.722093      2.365811
  H      -4.630168     -8.152518      4.891552
  H      -3.149114     -7.264391      5.278398
  H      -3.944702     -8.497100      2.593570
  H      -2.543099     -8.886943      3.622794
  H      -4.549127     -5.818671      0.189222
  H      -5.027183     -6.639795      1.688893
  H      -2.137357     -6.044450      0.772573
  H      -2.980395     -7.608680      0.586171
  C      -3.582563     -3.700044      1.337184
  C      -3.563832     -3.346172     -0.021122
  C      -2.938185     -2.154750     -0.361397
  C      -2.322429     -1.377185      0.624567
  C      -2.364957     -1.798974      1.956132
  C      -1.611238     -1.173260      3.054224
  O      -1.311003     -1.840496      4.048867
  C      -1.284539      0.283927      2.966647
  O      -1.353613      1.040110      2.039616
  Br     -0.676087      0.960548      4.731801
  N      -3.007210     -2.939253      2.292051
  C      -5.881579     -6.083099      4.174653
  C      -6.930201     -6.994783      4.408559
  C      -8.227593     -6.523969      4.278509
  C      -8.472542     -5.195094      3.912259
  C      -7.396789     -4.331478      3.723807
  C      -7.619699     -2.923961      3.310321
  O      -8.742872     -2.444821      3.127721
  C      -6.394571     -2.160356      3.137240
  O      -5.232028     -2.586880      3.346777
  Br     -6.578739     -0.331796      2.604747
  N      -6.132472     -4.777879      3.893879
  C      -2.513359     -5.027174      5.623508
  C      -1.607461     -5.548187      6.554204
  C      -2.073999     -5.825297      7.829284
  C      -3.411133     -5.601911      8.137954
  C      -4.272532     -5.029525      7.193043
  C      -5.674434     -4.830089      7.647069
  O      -6.143409     -5.514780      8.553598
  C      -6.474688     -3.711425      7.058393
  O      -6.086605     -2.822350      6.349076
  Br     -8.330939     -3.723972      7.681985
  N      -3.817698     -4.728442      5.945119
  H      -4.047113     -3.963276     -0.771537
  H      -2.913692     -1.828282     -1.397703
  H      -1.794727     -0.467392      0.364442
  H      -6.734649     -8.030324      4.664361
  H      -9.064801     -7.196899      4.445239
  H      -9.476357     -4.809588      3.769256
  H      -0.575701     -5.731362      6.272377
  H      -1.404364     -6.237311      8.579297
  H      -3.818211     -5.845090      9.114044
  N      -3.268122     -2.522693      4.922757
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.832827761062
  N      -4.147874     -4.758863      1.929896
  C      -4.258224     -6.010678      1.214934
  C      -2.878334     -6.741817      1.216004
  N      -2.413103     -7.117682      2.526178
  C      -3.185583     -8.083358      3.270649
  C      -3.894227     -7.457315      4.495048
  N      -4.558356     -6.226839      4.132703
  Mo     -4.134407     -4.078142      3.855940
  N      -2.318990     -4.789671      4.301822
  C      -1.137404     -5.149183      3.550638
  C      -1.164495     -6.638787      3.079647
  H      -0.230200     -4.982252      4.155421
  H      -1.084121     -4.482602      2.680043
  H      -0.916911     -7.274768      3.944020
  H      -0.346306     -6.743475      2.336669
  H      -4.628072     -8.169217      4.908681
  H      -3.144598     -7.268704      5.280189
  H      -3.945834     -8.520873      2.605481
  H      -2.535268     -8.905616      3.635116
  H      -4.549855     -5.832213      0.165747
  H      -5.026381     -6.640376      1.678818
  H      -2.139186     -6.076464      0.744704
  H      -2.997425     -7.639856      0.569211
  C      -3.572373     -3.694794      1.309422
  C      -3.548262     -3.345897     -0.051998
  C      -2.912626     -2.148431     -0.384424
  C      -2.305716     -1.363854      0.609386
  C      -2.362549     -1.787903      1.945979
  C      -1.655529     -1.179831      3.082567
  O      -1.434799     -1.876137      4.083036
  C      -1.310267      0.289493      3.037433
  O      -1.322983      1.038533      2.097656
  Br     -0.782034      0.971872      4.834219
  N      -2.996997     -2.932073      2.268164
  C      -5.884637     -6.087938      4.187417
  C      -6.945240     -6.995122      4.433359
  C      -8.243464     -6.511318      4.312507
  C      -8.489727     -5.175768      3.945736
  C      -7.410823     -4.314115      3.747664
  C      -7.640525     -2.901080      3.335721
  O      -8.775229     -2.438431      3.163518
  C      -6.413971     -2.113379      3.142316
  O      -5.251026     -2.532554      3.339910
  Br     -6.614502     -0.292372      2.600770
  N      -6.144586     -4.772235      3.908264
  C      -2.482528     -5.027858      5.628055
  C      -1.579279     -5.547687      6.564288
  C      -2.051593     -5.817684      7.847501
  C      -3.390410     -5.587383      8.156218
  C      -4.251843     -5.018039      7.198698
  C      -5.660619     -4.816202      7.636113
  O      -6.136106     -5.488945      8.546789
  C      -6.482482     -3.700231      6.997153
  O      -6.081969     -2.847327      6.266642
  Br     -8.369465     -3.722799      7.561036
  N      -3.793920     -4.722557      5.954532
  H      -4.029939     -3.967647     -0.808236
  H      -2.878745     -1.819363     -1.426164
  H      -1.778911     -0.445562      0.355748
  H      -6.752682     -8.036951      4.691408
  H      -9.087553     -7.183467      4.489262
  H      -9.498230     -4.784456      3.811319
  H      -0.541902     -5.736066      6.282927
  H      -1.379713     -6.228897      8.604967
  H      -3.801624     -5.824432      9.137710
  N      -3.289868     -2.573593      4.889466
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.849444913405
  N      -4.136514     -4.753168      1.900010
  C      -4.246159     -6.012171      1.197847
  C      -2.879069     -6.758644      1.207979
  N      -2.411181     -7.132837      2.520865
  C      -3.184422     -8.094217      3.273896
  C      -3.899818     -7.472338      4.494705
  N      -4.571003     -6.249496      4.134698
  Mo     -4.127887     -4.074736      3.854720
  N      -2.284949     -4.807394      4.311913
  C      -1.119656     -5.169723      3.546888
  C      -1.157728     -6.655511      3.066611
  H      -0.204469     -5.009059      4.142867
  H      -1.071419     -4.498084      2.679244
  H      -0.906614     -7.296377      3.927028
  H      -0.343524     -6.764276      2.320063
  H      -4.626588     -8.191029      4.912606
  H      -3.150310     -7.278131      5.279021
  H      -3.941733     -8.536071      2.607202
  H      -2.533144     -8.915870      3.638076
  H      -4.535711     -5.840479      0.145893
  H      -5.020036     -6.633608      1.664013
  H      -2.131860     -6.103876      0.733473
  H      -3.003345     -7.657739      0.563622
  C      -3.556384     -3.688312      1.285584
  C      -3.520430     -3.343755     -0.075486
  C      -2.879574     -2.142469     -0.397371
  C      -2.290349     -1.351360      0.600290
  C      -2.361346     -1.774087      1.939641
  C      -1.702511     -1.165214      3.102032
  O      -1.547368     -1.859805      4.123168
  C      -1.354854      0.302387      3.069871
  O      -1.312873      1.028020      2.112827
  Br     -0.906403      1.004828      4.881563
  N      -2.987801     -2.925968      2.248417
  C      -5.888849     -6.097032      4.190570
  C      -6.959545     -6.998547      4.442397
  C      -8.253776     -6.508366      4.325954
  C      -8.499801     -5.171452      3.960274
  C      -7.419643     -4.312445      3.760165
  C      -7.659032     -2.899397      3.350683
  O      -8.798305     -2.454144      3.183960
  C      -6.440250     -2.084106      3.140718
  O      -5.276682     -2.482358      3.328183
  Br     -6.682671     -0.273421      2.591568
  N      -6.155244     -4.775046      3.915248
  C      -2.461287     -5.038049      5.634852
  C      -1.563998     -5.562445      6.575344
  C      -2.041898     -5.831842      7.859026
  C      -3.379468     -5.593929      8.165917
  C      -4.232789     -5.018493      7.201330
  C      -5.641827     -4.801474      7.625780
  O      -6.141788     -5.467049      8.521925
  C      -6.443182     -3.642186      6.991104
  O      -6.005404     -2.784130      6.296209
  Br     -8.341861     -3.642219      7.536967
  N      -3.774423     -4.726025      5.963891
  H      -3.992637     -3.967131     -0.835546
  H      -2.833674     -1.813220     -1.438636
  H      -1.770413     -0.427230      0.353773
  H      -6.770405     -8.040736      4.700885
  H      -9.099330     -7.177528      4.506782
  H      -9.507747     -4.778392      3.829972
  H      -0.526711     -5.755149      6.297073
  H      -1.373351     -6.245600      8.617853
  H      -3.794623     -5.825119      9.146726
  N      -3.334753     -2.634397      4.856895
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.861663916785
  N      -4.123365     -4.740986      1.874062
  C      -4.232765     -6.005598      1.184590
  C      -2.879608     -6.770495      1.207649
  N      -2.414318     -7.145717      2.521765
  C      -3.190079     -8.101790      3.279195
  C      -3.911809     -7.486122      4.498432
  N      -4.584394     -6.267218      4.140790
  Mo     -4.120680     -4.065347      3.856881
  N      -2.257621     -4.822770      4.329027
  C      -1.108726     -5.192152      3.551521
  C      -1.158869     -6.674129      3.061172
  H      -0.184936     -5.041721      4.137482
  H      -1.063437     -4.515584      2.687057
  H      -0.906128     -7.321286      3.916475
  H      -0.348163     -6.786074      2.312535
  H      -4.630846     -8.212854      4.917228
  H      -3.163716     -7.288902      5.283410
  H      -3.943295     -8.544974      2.608715
  H      -2.540874     -8.924411      3.642534
  H      -4.516788     -5.842203      0.129382
  H      -5.015367     -6.616771      1.650494
  H      -2.120786     -6.129205      0.733106
  H      -3.009162     -7.669471      0.565684
  C      -3.536806     -3.676948      1.264693
  C      -3.490721     -3.335610     -0.095665
  C      -2.852985     -2.129813     -0.408634
  C      -2.279387     -1.333183      0.589615
  C      -2.350881     -1.757295      1.929985
  C      -1.716272     -1.140601      3.101389
  O      -1.570197     -1.829207      4.133585
  C      -1.380107      0.323961      3.070579
  O      -1.318885      1.033395      2.103370
  Br     -0.958211      1.040915      4.881946
  N      -2.972676     -2.916345      2.229078
  C      -5.894035     -6.099068      4.197050
  C      -6.974443     -6.993303      4.454008
  C      -8.263832     -6.500259      4.342252
  C      -8.508116     -5.163737      3.977324
  C      -7.426025     -4.308739      3.775855
  C      -7.677619     -2.899108      3.364474
  O      -8.818363     -2.467215      3.201647
  C      -6.468688     -2.058297      3.134534
  O      -5.303246     -2.428464      3.312511
  Br     -6.768015     -0.259296      2.576127
  N      -6.162985     -4.771951      3.925881
  C      -2.442743     -5.046163      5.646921
  C      -1.550492     -5.574320      6.592885
  C      -2.031147     -5.842823      7.874322
  C      -3.368197     -5.600583      8.179765
  C      -4.212919     -5.023328      7.209519
  C      -5.625678     -4.806388      7.621366
  O      -6.145033     -5.473805      8.498539
  C      -6.422555     -3.624794      6.987410
  O      -5.970110     -2.753842      6.319936
  Br     -8.336830     -3.661702      7.487982
  N      -3.754467     -4.729562      5.977760
  H      -3.954284     -3.960314     -0.858445
  H      -2.800568     -1.799595     -1.448740
  H      -1.768102     -0.404221      0.347005
  H      -6.787921     -8.035103      4.713376
  H      -9.110161     -7.166375      4.526617
  H      -9.514874     -4.769533      3.848827
  H      -0.513841     -5.771041      6.317739
  H      -1.365085     -6.258492      8.633140
  H      -3.786935     -5.829208      9.158917
  N      -3.392235     -2.682089      4.825989
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.871682153362
  N      -4.110044     -4.724757      1.854214
  C      -4.217393     -5.992512      1.172919
  C      -2.876825     -6.774790      1.212503
  N      -2.420016     -7.154877      2.527792
  C      -3.199841     -8.108481      3.283413
  C      -3.929011     -7.503075      4.503228
  N      -4.598761     -6.284983      4.148795
  Mo     -4.117534     -4.054875      3.864937
  N      -2.242149     -4.836005      4.353686
  C      -1.105369     -5.212632      3.567024
  C      -1.165024     -6.690502      3.066063
  H      -0.174675     -5.073912      4.145032
  H      -1.059923     -4.531058      2.706439
  H      -0.912918     -7.344887      3.915950
  H      -0.355135     -6.802744      2.317817
  H      -4.640623     -8.239575      4.918082
  H      -3.183849     -7.305672      5.291152
  H      -3.947724     -8.550220      2.606337
  H      -2.554021     -8.933416      3.645028
  H      -4.491671     -5.837070      0.113600
  H      -5.010088     -6.594652      1.634198
  H      -2.104782     -6.146012      0.742823
  H      -3.009415     -7.672047      0.570489
  C      -3.516892     -3.661502      1.250687
  C      -3.463067     -3.319583     -0.110351
  C      -2.835047     -2.110732     -0.419793
  C      -2.271642     -1.309712      0.576787
  C      -2.333538     -1.736439      1.916358
  C      -1.693312     -1.099754      3.078294
  O      -1.510884     -1.769154      4.112755
  C      -1.375420      0.366707      3.027920
  O      -1.331113      1.060918      2.050258
  Br     -0.931174      1.106316      4.821589
  N      -2.953795     -2.900512      2.214283
  C      -5.901368     -6.101967      4.203264
  C      -6.989741     -6.990748      4.461302
  C      -8.275619     -6.499068      4.351966
  C      -8.517947     -5.162719      3.988568
  C      -7.434269     -4.310171      3.789554
  C      -7.700217     -2.905383      3.374494
  O      -8.841271     -2.483480      3.212392
  C      -6.501516     -2.040760      3.126424
  O      -5.333348     -2.379701      3.297373
  Br     -6.862774     -0.253587      2.559267
  N      -6.170995     -4.769973      3.937214
  C      -2.432988     -5.057001      5.666428
  C      -1.543720     -5.590144      6.617078
  C      -2.025301     -5.861894      7.894416
  C      -3.363345     -5.619252      8.199162
  C      -4.199814     -5.040460      7.225372
  C      -5.617815     -4.828959      7.624638
  O      -6.153704     -5.504013      8.481652
  C      -6.409125     -3.629141      6.997647
  O      -5.946803     -2.735034      6.367823
  Br     -8.333532     -3.701953      7.460439
  N      -3.741469     -4.740198      5.999015
  H      -3.919725     -3.945911     -0.874597
  H      -2.782140     -1.780159     -1.459053
  H      -1.768213     -0.377521      0.334160
  H      -6.803733     -8.031971      4.720629
  H      -9.121888     -7.163822      4.536478
  H      -9.523504     -4.768680      3.858422
  H      -0.507614     -5.788575      6.344171
  H      -1.360642     -6.280132      8.651790
  H      -3.784989     -5.849561      9.175774
  N      -3.460594     -2.715089      4.808045
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.880623599225
  N      -4.095979     -4.704969      1.837432
  C      -4.200684     -5.974211      1.160368
  C      -2.872497     -6.774329      1.220019
  N      -2.429593     -7.162158      2.536798
  C      -3.215231     -8.114882      3.286227
  C      -3.951500     -7.521877      4.508663
  N      -4.614114     -6.301637      4.158395
  Mo     -4.117016     -4.042753      3.876639
  N      -2.237574     -4.847105      4.381308
  C      -1.109078     -5.232975      3.588254
  C      -1.176230     -6.706687      3.078089
  H      -0.173040     -5.106590      4.160316
  H      -1.060420     -4.547305      2.731315
  H      -0.927173     -7.368434      3.922978
  H      -0.364694     -6.818105      2.332379
  H      -4.656453     -8.268617      4.916408
  H      -3.209575     -7.326992      5.300702
  H      -3.957740     -8.552481      2.601056
  H      -2.574239     -8.943749      3.645433
  H      -4.461291     -5.827113      0.096070
  H      -5.005084     -6.567445      1.613671
  H      -2.085474     -6.158068      0.759080
  H      -3.007314     -7.668773      0.576043
  C      -3.495341     -3.643819      1.240562
  C      -3.431861     -3.300278     -0.123788
  C      -2.812262     -2.093745     -0.435794
  C      -2.256382     -1.287137      0.559500
  C      -2.313468     -1.713328      1.897058
  C      -1.659938     -1.045610      3.044250
  O      -1.439348     -1.676305      4.080155
  C      -1.354675      0.429082      2.957551
  O      -1.331377      1.104464      1.968796
  Br     -0.888095      1.201168      4.725533
  N      -2.932059     -2.878368      2.200594
  C      -5.910766     -6.103350      4.210628
  C      -7.005671     -6.987518      4.467700
  C      -8.289389     -6.499561      4.359930
  C      -8.528636     -5.162934      3.998245
  C      -7.443315     -4.312219      3.803120
  C      -7.724493     -2.913639      3.381858
  O      -8.865361     -2.498202      3.218939
  C      -6.535474     -2.028492      3.115508
  O      -5.363955     -2.335402      3.280785
  Br     -6.958811     -0.253344      2.537829
  N      -6.178407     -4.766257      3.949888
  C      -2.429261     -5.069871      5.689718
  C      -1.539468     -5.609888      6.641997
  C      -2.018234     -5.888114      7.914898
  C      -3.357825     -5.647790      8.222433
  C      -4.188312     -5.066284      7.249123
  C      -5.611883     -4.864466      7.638999
  O      -6.159795     -5.554748      8.474401
  C      -6.398477     -3.651249      7.027042
  O      -5.933596     -2.729283      6.438073
  Br     -8.332149     -3.768537      7.443135
  N      -3.732047     -4.755628      6.026668
  H      -3.882330     -3.929564     -0.888481
  H      -2.758365     -1.766605     -1.475360
  H      -1.757920     -0.354075      0.314115
  H      -6.818774     -8.028159      4.726478
  H      -9.135444     -7.163597      4.542914
  H      -9.532875     -4.769180      3.864329
  H      -0.504375     -5.808688      6.368274
  H      -1.352800     -6.310171      8.668328
  H      -3.779835     -5.883771      9.196693
  N      -3.527559     -2.727514      4.801348
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.888793845546
  N      -4.081492     -4.683628      1.821784
  C      -4.183632     -5.953827      1.146681
  C      -2.867724     -6.771751      1.228035
  N      -2.442113     -7.168408      2.546727
  C      -3.234212     -8.121519      3.287167
  C      -3.976498     -7.541072      4.513344
  N      -4.629268     -6.316618      4.167956
  Mo     -4.118770     -4.029749      3.888419
  N      -2.243117     -4.854731      4.406725
  C      -1.119365     -5.251929      3.609671
  C      -1.190699     -6.721938      3.093977
  H      -0.179528     -5.135891      4.177747
  H      -1.065658     -4.564179      2.754788
  H      -0.946141     -7.389931      3.935190
  H      -0.375271     -6.832143      2.352497
  H      -4.675822     -8.297638      4.912338
  H      -3.237427     -7.350530      5.309805
  H      -3.972164     -8.553261      2.593681
  H      -2.598882     -8.955639      3.643672
  H      -4.428312     -5.815824      0.077088
  H      -5.000676     -6.537882      1.590383
  H      -2.065152     -6.167818      0.777858
  H      -3.004871     -7.662858      0.580629
  C      -3.472949     -3.626622      1.231703
  C      -3.396615     -3.282465     -0.137832
  C      -2.783150     -2.081224     -0.456413
  C      -2.235113     -1.266340      0.539749
  C      -2.295151     -1.691000      1.874374
  C      -1.632306     -0.992466      3.010483
  O      -1.377728     -1.579706      4.046202
  C      -1.335053      0.497037      2.885773
  O      -1.327396      1.157137      1.889924
  Br     -0.855197      1.295263      4.631157
  N      -2.910004     -2.852973      2.186392
  C      -5.921171     -6.103880      4.218123
  C      -7.020446     -6.985008      4.473258
  C      -8.303838     -6.502649      4.366497
  C      -8.539606     -5.165320      4.005958
  C      -7.453092     -4.315328      3.814871
  C      -7.750232     -2.924367      3.384410
  O      -8.891560     -2.513801      3.220862
  C      -6.570148     -2.022422      3.098746
  O      -5.394887     -2.298589      3.259562
  Br     -7.049823     -0.259012      2.507521
  N      -6.184837     -4.761718      3.962014
  C      -2.429753     -5.082574      5.712358
  C      -1.535388     -5.630048      6.662506
  C      -2.008020     -5.916682      7.932000
  C      -3.349467     -5.680344      8.246261
  C      -4.177091     -5.094941      7.277274
  C      -5.605262     -4.901657      7.660076
  O      -6.163082     -5.610813      8.473717
  C      -6.380717     -3.675942      7.069081
  O      -5.911472     -2.724785      6.529331
  Br     -8.322816     -3.823328      7.436306
  N      -3.725047     -4.772514      6.056869
  H      -3.840605     -3.916731     -0.902268
  H      -2.725533     -1.760800     -1.497371
  H      -1.739097     -0.333840      0.290514
  H      -6.830804     -8.025067      4.731613
  H      -9.149545     -7.166740      4.547465
  H      -9.542739     -4.771957      3.866661
  H      -0.501610     -5.828024      6.384573
  H      -1.339461     -6.343105      8.679609
  H      -3.768774     -5.924262      9.219212
  N      -3.589022     -2.710861      4.806336
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.895739641943
  N      -4.068539     -4.663713      1.807777
  C      -4.170810     -5.935830      1.135298
  C      -2.865685     -6.768914      1.235129
  N      -2.455390     -7.171781      2.556409
  C      -3.252289     -8.126768      3.287808
  C      -3.997670     -7.555638      4.517534
  N      -4.641721     -6.326906      4.177226
  Mo     -4.120940     -4.015544      3.897136
  N      -2.252566     -4.855311      4.424424
  C      -1.131457     -5.263578      3.624319
  C      -1.204074     -6.731420      3.110063
  H      -0.188969     -5.151738      4.189849
  H      -1.073703     -4.576731      2.768564
  H      -0.963281     -7.402507      3.950405
  H      -0.384170     -6.841808      2.372431
  H      -4.693303     -8.319700      4.909506
  H      -3.259278     -7.369454      5.316664
  H      -3.988598     -8.552777      2.588478
  H      -2.621451     -8.966481      3.641394
  H      -4.401647     -5.807211      0.061023
  H      -4.999290     -6.510374      1.571740
  H      -2.050117     -6.175684      0.793287
  H      -3.006505     -7.657681      0.584315
  C      -3.452574     -3.613233      1.221848
  C      -3.363671     -3.271500     -0.152653
  C      -2.754063     -2.073758     -0.479744
  C      -2.213022     -1.248333      0.517775
  C      -2.280111     -1.672900      1.849909
  C      -1.611588     -0.962780      2.984211
  O      -1.321562     -1.531451      4.012548
  C      -1.321511      0.547162      2.843532
  O      -1.334072      1.207531      1.850134
  Br     -0.834506      1.347519      4.581830
  N      -2.889639     -2.829331      2.170498
  C      -5.929869     -6.102015      4.227139
  C      -7.031289     -6.982115      4.481720
  C      -8.316038     -6.505010      4.375443
  C      -8.548974     -5.166500      4.013978
  C      -7.462381     -4.315865      3.824524
  C      -7.775068     -2.933056      3.381266
  O      -8.918942     -2.528942      3.221080
  C      -6.602943     -2.018229      3.072556
  O      -5.424654     -2.269447      3.229054
  Br     -7.123758     -0.265598      2.463631
  N      -6.189545     -4.755283      3.973175
  C      -2.430323     -5.089143      5.729614
  C      -1.528238     -5.641221      6.674307
  C      -1.993650     -5.935839      7.943385
  C      -3.337093     -5.706340      8.266375
  C      -4.166804     -5.117286      7.303905
  C      -5.598825     -4.934201      7.680932
  O      -6.162503     -5.666201      8.471648
  C      -6.363479     -3.697738      7.113334
  O      -5.887633     -2.720718      6.629644
  Br     -8.316707     -3.868824      7.414959
  N      -3.719847     -4.784343      6.083905
  H      -3.802132     -3.912818     -0.915689
  H      -2.691728     -1.761394     -1.523143
  H      -1.716334     -0.317355      0.264101
  H      -6.837493     -8.021793      4.740990
  H      -9.161770     -7.169725      4.555599
  H      -9.551705     -4.773430      3.868449
  H      -0.495350     -5.837122      6.389853
  H      -1.320044     -6.365461      8.685307
  H      -3.751387     -5.960231      9.239241
  N      -3.648127     -2.677361      4.810670
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.901290267497
  N      -4.056471     -4.647310      1.797219
  C      -4.162372     -5.921305      1.127661
  C      -2.866033     -6.766666      1.240681
  N      -2.468179     -7.173305      2.564332
  C      -3.267917     -8.131963      3.286047
  C      -4.013999     -7.567969      4.519289
  N      -4.651452     -6.335298      4.184909
  Mo     -4.122530     -4.003691      3.903606
  N      -2.263028     -4.852889      4.435171
  C      -1.143731     -5.270026      3.632013
  C      -1.216049     -6.736947      3.124452
  H      -0.199702     -5.156342      4.195795
  H      -1.083824     -4.585957      2.773827
  H      -0.978995     -7.408662      3.965817
  H      -0.392340     -6.849597      2.390088
  H      -4.708031     -8.336908      4.905739
  H      -3.274492     -7.386518      5.319348
  H      -4.004946     -8.551643      2.582986
  H      -2.640644     -8.977205      3.635494
  H      -4.382735     -5.800152      0.049962
  H      -5.000425     -6.486333      1.559362
  H      -2.040747     -6.182037      0.804434
  H      -3.011530     -7.653472      0.586895
  C      -3.432482     -3.604206      1.213230
  C      -3.330910     -3.266647     -0.164254
  C      -2.722380     -2.070272     -0.498461
  C      -2.190130     -1.233351      0.499189
  C      -2.268089     -1.657314      1.829960
  C      -1.601020     -0.947410      2.967796
  O      -1.282976     -1.513753      3.988365
  C      -1.325730      0.582272      2.826361
  O      -1.358098      1.246464      1.837061
  Br     -0.836549      1.376224      4.566159
  N      -2.871098     -2.810157      2.157127
  C      -5.936613     -6.100508      4.236111
  C      -7.038774     -6.980870      4.490637
  C      -8.324788     -6.507724      4.383696
  C      -8.555160     -5.168186      4.020215
  C      -7.469617     -4.315870      3.831337
  C      -7.796594     -2.940960      3.373520
  O      -8.943836     -2.544435      3.221043
  C      -6.632504     -2.016910      3.038036
  O      -5.452497     -2.249577      3.189778
  Br     -7.181939     -0.275600      2.406444
  N      -6.192493     -4.750011      3.982914
  C      -2.430572     -5.093944      5.740955
  C      -1.520292     -5.648875      6.677990
  C      -1.979078     -5.950998      7.948256
  C      -3.323314     -5.728664      8.280368
  C      -4.157670     -5.134784      7.325842
  C      -5.591438     -4.956289      7.699124
  O      -6.160826     -5.707497      8.468484
  C      -6.339289     -3.703909      7.158063
  O      -5.848244     -2.706803      6.737172
  Br     -8.303505     -3.875507      7.399861
  N      -3.716348     -4.793877      6.105836
  H      -3.763549     -3.914999     -0.925946
  H      -2.653979     -1.766050     -1.544299
  H      -1.691957     -0.303653      0.241684
  H      -6.840885     -8.020071      4.751446
  H      -9.170877     -7.172862      4.563319
  H      -9.557573     -4.775390      3.867964
  H      -0.488236     -5.842061      6.386716
  H      -1.300230     -6.382960      8.684954
  H      -3.731456     -5.992628      9.253710
  N      -3.708630     -2.646416      4.808730
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.905835510106
  N      -4.044570     -4.633863      1.791792
  C      -4.157770     -5.908844      1.124813
  C      -2.868881     -6.765281      1.245470
  N      -2.481162     -7.174069      2.570663
  C      -3.282728     -8.137048      3.282560
  C      -4.027824     -7.578878      4.519752
  N      -4.659731     -6.342274      4.192090
  Mo     -4.122295     -3.995162      3.909373
  N      -2.273996     -4.849935      4.441009
  C      -1.156519     -5.274432      3.634246
  C      -1.228232     -6.741395      3.136524
  H      -0.211510     -5.154799      4.195978
  H      -1.096369     -4.594234      2.772974
  H      -0.995980     -7.412143      3.980019
  H      -0.401645     -6.858943      2.405300
  H      -4.721951     -8.350258      4.901844
  H      -3.286066     -7.402969      5.319520
  H      -4.021876     -8.549111      2.577001
  H      -2.659257     -8.987931      3.626637
  H      -4.371418     -5.792151      0.045103
  H      -5.003594     -6.464394      1.554029
  H      -2.036475     -6.187981      0.812465
  H      -3.019992     -7.650062      0.589490
  C      -3.411088     -3.598434      1.207742
  C      -3.295893     -3.265809     -0.170798
  C      -2.686285     -2.070662     -0.509842
  C      -2.165258     -1.222531      0.486167
  C      -2.255810     -1.643227      1.816918
  C      -1.596491     -0.933193      2.958335
  O      -1.258429     -1.498931      3.973226
  C      -1.344332      0.611172      2.820035
  O      -1.397043      1.276213      1.832861
  Br     -0.863081      1.403872      4.563193
  N      -2.852632     -2.795867      2.148589
  C      -5.942416     -6.098620      4.246088
  C      -7.045150     -6.978627      4.501228
  C      -8.331275     -6.507002      4.394115
  C      -8.558103     -5.166919      4.028618
  C      -7.473535     -4.313714      3.838879
  C      -7.812521     -2.945904      3.366462
  O      -8.962566     -2.555293      3.225178
  C      -6.656581     -2.018211      2.998866
  O      -5.475892     -2.238516      3.144668
  Br     -7.227092     -0.290827      2.337483
  N      -6.193368     -4.745138      3.993357
  C      -2.430136     -5.099289      5.747560
  C      -1.512306     -5.656620      6.675732
  C      -1.964498     -5.965251      7.947607
  C      -3.307718     -5.748765      8.289228
  C      -4.147620     -5.149170      7.343792
  C      -5.581858     -4.972362      7.715690
  O      -6.157073     -5.739070      8.465619
  C      -6.312828     -3.705044      7.199246
  O      -5.805493     -2.694548      6.834373
  Br     -8.286906     -3.876424      7.370096
  N      -3.712707     -4.802328      6.123243
  H      -3.721946     -3.919894     -0.931999
  H      -2.610355     -1.774701     -1.557762
  H      -1.666306     -0.293875      0.225389
  H      -6.844727     -8.017301      4.763520
  H      -9.178382     -7.171171      4.573901
  H      -9.559764     -4.773466      3.870840
  H      -0.481419     -5.847297      6.377973
  H      -1.280631     -6.399226      8.678981
  H      -3.709115     -6.022275      9.263134
  N      -3.765932     -2.618829      4.805437
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.909779271802
  N      -4.032968     -4.624052      1.788995
  C      -4.154873     -5.899137      1.123929
  C      -2.871874     -6.764638      1.248077
  N      -2.492372     -7.174188      2.574344
  C      -3.294672     -8.142169      3.276919
  C      -4.038492     -7.589540      4.517966
  N      -4.666862     -6.349925      4.196908
  Mo     -4.121868     -3.991219      3.912765
  N      -2.284826     -4.847170      4.442330
  C      -1.169120     -5.276301      3.631719
  C      -1.239509     -6.744227      3.145240
  H      -0.223473     -5.147954      4.190807
  H      -1.110827     -4.600407      2.767134
  H      -1.012698     -7.412546      3.991825
  H      -0.410651     -6.868133      2.417397
  H      -4.733157     -8.362231      4.896387
  H      -3.294431     -7.418955      5.317076
  H      -4.036022     -8.546461      2.569350
  H      -2.674409     -8.997826      3.615010
  H      -4.364890     -5.784129      0.043328
  H      -5.006365     -6.446459      1.552324
  H      -2.034655     -6.192971      0.816800
  H      -3.027881     -7.647658      0.590974
  C      -3.389585     -3.595774      1.204084
  C      -3.259829     -3.268104     -0.174006
  C      -2.649077     -2.073350     -0.514141
  C      -2.142346     -1.215608      0.480475
  C      -2.245722     -1.631713      1.811974
  C      -1.598721     -0.920758      2.958019
  O      -1.242659     -1.488361      3.966337
  C      -1.375350      0.632419      2.828188
  O      -1.448542      1.298377      1.843305
  Br     -0.903105      1.423030      4.575063
  N      -2.836222     -2.787162      2.144372
  C      -5.947446     -6.099360      4.253856
  C      -7.050549     -6.978988      4.509610
  C      -8.336102     -6.507917      4.401326
  C      -8.559784     -5.168090      4.033224
  C      -7.476217     -4.314112      3.842456
  C      -7.825875     -2.952941      3.355645
  O      -8.978475     -2.566964      3.228558
  C      -6.679026     -2.025259      2.953040
  O      -5.498131     -2.236679      3.092635
  Br     -7.268322     -0.315311      2.256845
  N      -6.194156     -4.743926      4.000956
  C      -2.430581     -5.105414      5.749239
  C      -1.506734     -5.665286      6.668841
  C      -1.953130     -5.980210      7.942008
  C      -3.294214     -5.767399      8.292272
  C      -4.138443     -5.160974      7.355506
  C      -5.570882     -4.977222      7.729023
  O      -6.155575     -5.751296      8.463629
  C      -6.276240     -3.687790      7.240869
  O      -5.744381     -2.669447      6.938003
  Br     -8.256277     -3.830897      7.376268
  N      -3.710440     -4.810557      6.134334
  H      -3.677533     -3.926371     -0.936347
  H      -2.564125     -1.784422     -1.563338
  H      -1.643859     -0.287135      0.218451
  H      -6.848595     -8.016908      4.773542
  H      -9.184254     -7.170678      4.581118
  H      -9.560553     -4.774369      3.870165
  H      -0.477037     -5.853441      6.365839
  H      -1.265045     -6.416140      8.668289
  H      -3.689556     -6.048216      9.266653
  N      -3.822807     -2.600212      4.797829
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.913316142642
  N      -4.022575     -4.616467      1.790887
  C      -4.155373     -5.890937      1.126918
  C      -2.877322     -6.764817      1.249987
  N      -2.503419     -7.173973      2.576882
  C      -3.306020     -8.146230      3.272304
  C      -4.046931     -7.597407      4.517321
  N      -4.672626     -6.355008      4.202396
  Mo     -4.119241     -3.989888      3.915099
  N      -2.293872     -4.843572      4.439479
  C      -1.180437     -5.276607      3.624665
  C      -1.250489     -6.746608      3.150753
  H      -0.233713     -5.138641      4.179827
  H      -1.125571     -4.605826      2.756203
  H      -1.029441     -7.410950      4.001596
  H      -0.419956     -6.878684      2.426138
  H      -4.742703     -8.369949      4.893716
  H      -3.300002     -7.432014      5.315085
  H      -4.050423     -8.542627      2.563766
  H      -2.688833     -9.006413      3.604188
  H      -4.365475     -5.775161      0.046443
  H      -5.010617     -6.430869      1.556771
  H      -2.037027     -6.197991      0.818351
  H      -3.038661     -7.646606      0.592867
  C      -3.368905     -3.595512      1.203629
  C      -3.224782     -3.272964     -0.173249
  C      -2.612371     -2.078283     -0.511831
  C      -2.121294     -1.212936      0.482235
  C      -2.236772     -1.623674      1.814752
  C      -1.604946     -0.909165      2.965330
  O      -1.236956     -1.478179      3.969172
  C      -1.414047      0.647009      2.844434
  O      -1.505047      1.311918      1.860256
  Br     -0.955090      1.440306      4.593410
  N      -2.821108     -2.783507      2.145144
  C      -5.951498     -6.098544      4.263805
  C      -7.055402     -6.976459      4.522029
  C      -8.339846     -6.503544      4.415063
  C      -8.560072     -5.164372      4.044093
  C      -7.476450     -4.311573      3.848957
  C      -7.834409     -2.956263      3.347939
  O      -8.989039     -2.572004      3.238017
  C      -6.696595     -2.035045      2.905066
  O      -5.515566     -2.241896      3.037390
  Br     -7.301259     -0.345593      2.168792
  N      -6.193597     -4.742105      4.009963
  C      -2.429205     -5.110278      5.746809
  C      -1.500449     -5.673138      6.657979
  C      -1.940916     -5.993467      7.932473
  C      -3.279226     -5.782893      8.291184
  C      -4.127141     -5.169070      7.363053
  C      -5.557555     -4.978761      7.739414
  O      -6.154175     -5.761263      8.454661
  C      -6.239885     -3.669017      7.278325
  O      -5.686074     -2.648182      7.026268
  Br     -8.224134     -3.803134      7.321817
  N      -3.706351     -4.816255      6.140267
  H      -3.633816     -3.933898     -0.937973
  H      -2.517613     -1.794996     -1.561758
  H      -1.624165     -0.283499      0.220857
  H      -6.853555     -8.013907      4.787591
  H      -9.189570     -7.163707      4.596892
  H      -9.559952     -4.769496      3.878308
  H      -0.471995     -5.859535      6.350090
  H      -1.248824     -6.431914      8.653393
  H      -3.669242     -6.070218      9.265898
  N      -3.872783     -2.582973      4.790031
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.916509007475
  N      -4.012306     -4.612026      1.792794
  C      -4.155973     -5.885096      1.128410
  C      -2.881951     -6.765690      1.248298
  N      -2.512073     -7.174084      2.575823
  C      -3.314381     -8.150758      3.265278
  C      -4.052644     -7.605884      4.513723
  N      -4.677418     -6.361622      4.204187
  Mo     -4.116799     -3.993132      3.913714
  N      -2.300948     -4.841345      4.432804
  C      -1.189716     -5.275992      3.614048
  C      -1.259693     -6.748632      3.151959
  H      -0.241704     -5.128720      4.164565
  H      -1.139543     -4.610297      2.741781
  H      -1.044632     -7.407964      4.007815
  H      -0.427302     -6.888995      2.431148
  H      -4.749114     -8.378436      4.888283
  H      -3.303689     -7.444916      5.310635
  H      -4.061337     -8.539807      2.555710
  H      -2.699318     -9.014542      3.590849
  H      -4.368086     -5.766420      0.048711
  H      -5.013388     -6.419350      1.560520
  H      -2.039698     -6.202523      0.815857
  H      -3.047488     -7.646646      0.591795
  C      -3.348609     -3.597468      1.204450
  C      -3.189414     -3.279050     -0.170553
  C      -2.576078     -2.083073     -0.503601
  C      -2.103108     -1.212591      0.492671
  C      -2.231217     -1.619031      1.825744
  C      -1.616371     -0.900676      2.982487
  O      -1.236352     -1.473122      3.980445
  C      -1.458400      0.653648      2.873452
  O      -1.569246      1.319293      1.891394
  Br     -1.016210      1.448590      4.624481
  N      -2.808622     -2.784679      2.150006
  C      -5.954844     -6.101454      4.269178
  C      -7.059376     -6.978147      4.529312
  C      -8.342713     -6.503978      4.421720
  C      -8.560792     -5.166026      4.046977
  C      -7.476960     -4.314040      3.848674
  C      -7.842368     -2.964402      3.334304
  O      -8.998642     -2.580253      3.244309
  C      -6.714655     -2.051994      2.850347
  O      -5.533504     -2.254675      2.975168
  Br     -7.336292     -0.386462      2.072070
  N      -6.194231     -4.744917      4.013628
  C      -2.428961     -5.116061      5.739945
  C      -1.497162     -5.681947      6.644697
  C      -1.933204     -6.006678      7.919917
  C      -3.268906     -5.795003      8.285261
  C      -4.118053     -5.174333      7.363346
  C      -5.544013     -4.966347      7.745465
  O      -6.153922     -5.742554      8.455364
  C      -6.194137     -3.631875      7.308357
  O      -5.610603     -2.614908      7.112506
  Br     -8.178387     -3.713264      7.362389
  N      -3.703904     -4.821936      6.138959
  H      -3.588127     -3.941163     -0.939384
  H      -2.469967     -1.802858     -1.553155
  H      -1.608053     -0.280980      0.235226
  H      -6.857959     -8.014981      4.796752
  H      -9.193537     -7.162158      4.604831
  H      -9.559992     -4.771221      3.877947
  H      -0.469566     -5.866645      6.333691
  H      -1.238195     -6.447165      8.636538
  H      -3.655388     -6.084721      9.260557
  N      -3.923160     -2.575050      4.777041
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.919474010185
  N      -4.004092     -4.608639      1.797882
  C      -4.160875     -5.879850      1.132398
  C      -2.890656     -6.766946      1.245959
  N      -2.521100     -7.173921      2.573924
  C      -3.323009     -8.153232      3.260839
  C      -4.056304     -7.610327      4.512795
  N      -4.680663     -6.364277      4.208294
  Mo     -4.111391     -3.996590      3.911836
  N      -2.301935     -4.838423      4.424025
  C      -1.194500     -5.275262      3.600400
  C      -1.267828     -6.751076      3.149542
  H      -0.243607     -5.121054      4.144097
  H      -1.150375     -4.615200      2.723841
  H      -1.058579     -7.404400      4.011246
  H      -0.434063     -6.901130      2.432087
  H      -4.753349     -8.382243      4.887504
  H      -3.304663     -7.453259      5.308154
  H      -4.073764     -8.535262      2.551600
  H      -2.709796     -9.020644      3.579978
  H      -4.378476     -5.756976      0.054231
  H      -5.018864     -6.409011      1.569269
  H      -2.047359     -6.207658      0.810491
  H      -3.061597     -7.647915      0.591232
  C      -3.330626     -3.600520      1.208735
  C      -3.158119     -3.286152     -0.164686
  C      -2.543264     -2.088882     -0.491237
  C      -2.086977     -1.215226      0.508796
  C      -2.226484     -1.618077      1.842100
  C      -1.626709     -0.894549      3.004360
  O      -1.237148     -1.470060      3.997344
  C      -1.502019      0.655711      2.906804
  O      -1.628964      1.322121      1.926453
  Br     -1.067223      1.453032      4.656422
  N      -2.797347     -2.789115      2.159258
  C      -5.956851     -6.100614      4.278911
  C      -7.062683     -6.974526      4.543917
  C      -8.344873     -6.497120      4.439906
  C      -8.561045     -5.160142      4.061669
  C      -7.475687     -4.311377      3.855617
  C      -7.845932     -2.965963      3.330442
  O      -9.002428     -2.577088      3.265816
  C      -6.728157     -2.068641      2.799060
  O      -5.546705     -2.269544      2.912315
  Br     -7.366675     -0.430004      1.976093
  N      -6.193981     -4.744550      4.020814
  C      -2.424552     -5.118451      5.731019
  C      -1.490618     -5.686944      6.630958
  C      -1.922570     -6.013694      7.907013
  C      -3.256319     -5.799876      8.277769
  C      -4.106055     -5.173491      7.360842
  C      -5.529385     -4.956249      7.748173
  O      -6.150139     -5.733298      8.446585
  C      -6.164173     -3.606931      7.327923
  O      -5.566454     -2.592133      7.165531
  Br     -8.145846     -3.686153      7.295031
  N      -3.697506     -4.822519      6.133982
  H      -3.547956     -3.948489     -0.937695
  H      -2.426068     -1.810062     -1.540002
  H      -1.593876     -0.280989      0.256510
  H      -6.862895     -8.011226      4.813046
  H      -9.196950     -7.152479      4.627549
  H      -9.559919     -4.764282      3.893643
  H      -0.463722     -5.870936      6.317232
  H      -1.225099     -6.456305      8.619903
  H      -3.640847     -6.091689      9.253227
  N      -3.964707     -2.568451      4.762845
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.922239259811
  N      -3.996325     -4.607779      1.801719
  C      -4.165028     -5.876093      1.132996
  C      -2.897889     -6.768505      1.240670
  N      -2.528276     -7.175160      2.568868
  C      -3.330206     -8.156545      3.253467
  C      -4.058913     -7.616173      4.508798
  N      -4.683097     -6.368499      4.209126
  Mo     -4.106316     -4.003824      3.907118
  N      -2.300593     -4.838191      4.413576
  C      -1.196504     -5.277319      3.586025
  C      -1.274153     -6.755795      3.144370
  H      -0.242491     -5.118892      4.122789
  H      -1.158166     -4.622639      2.705532
  H      -1.071715     -7.403291      4.011854
  H      -0.438176     -6.914993      2.431409
  H      -4.756013     -8.388157      4.882881
  H      -3.305677     -7.462680      5.303464
  H      -4.084187     -8.531772      2.544231
  H      -2.718843     -9.027381      3.566263
  H      -4.388171     -5.748031      0.056739
  H      -5.023001     -6.401529      1.574008
  H      -2.053464     -6.212670      0.803108
  H      -3.073305     -7.649363      0.587503
  C      -3.313422     -3.604324      1.215513
  C      -3.126728     -3.292204     -0.156236
  C      -2.510619     -2.093277     -0.474720
  C      -2.071723     -1.217787      0.531617
  C      -2.223749     -1.619971      1.863523
  C      -1.640585     -0.889559      3.031484
  O      -1.245875     -1.464689      4.022594
  C      -1.547696      0.657595      2.941351
  O      -1.690988      1.324404      1.962860
  Br     -1.129469      1.459677      4.690172
  N      -2.787899     -2.795887      2.172713
  C      -5.958762     -6.102929      4.284518
  C      -7.065109     -6.974916      4.553448
  C      -8.346807     -6.495842      4.452409
  C      -8.562293     -5.159718      4.071361
  C      -7.475539     -4.313561      3.859020
  C      -7.849674     -2.971258      3.326884
  O      -9.004562     -2.573757      3.291346
  C      -6.742363     -2.092032      2.746604
  O      -5.560159     -2.290480      2.845838
  Br     -7.400448     -0.482409      1.878598
  N      -6.194819     -4.747774      4.024034
  C      -2.420754     -5.122967      5.719832
  C      -1.486598     -5.695126      6.617154
  C      -1.916771     -6.022416      7.893309
  C      -3.248968     -5.801984      8.267715
  C      -4.096511     -5.169833      7.353784
  C      -5.515349     -4.934258      7.746739
  O      -6.146957     -5.701751      8.445560
  C      -6.124838     -3.567182      7.343373
  O      -5.505922     -2.560075      7.213730
  Br     -8.103851     -3.611473      7.293356
  N      -3.691443     -4.823194      6.124305
  H      -3.507152     -3.954186     -0.933837
  H      -2.381256     -1.813939     -1.521741
  H      -1.581201     -0.280176      0.286422
  H      -6.866370     -8.011458      4.823580
  H      -9.199241     -7.149517      4.643723
  H      -9.561127     -4.763550      3.905005
  H      -0.460238     -5.879231      6.302119
  H      -1.218781     -6.467539      8.603911
  H      -3.633246     -6.091947      9.243673
  N      -4.006027     -2.561445      4.748463
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.924920992195
  N      -3.990624     -4.608400      1.803555
  C      -4.170635     -5.873767      1.131706
  C      -2.906157     -6.770317      1.233528
  N      -2.533767     -7.176125      2.562096
  C      -3.335623     -8.158174      3.247201
  C      -4.059057     -7.619367      4.505463
  N      -4.684675     -6.371041      4.210157
  Mo     -4.100672     -4.010921      3.900580
  N      -2.290771     -4.838840      4.402946
  C      -1.191824     -5.280124      3.570870
  C      -1.277427     -6.760901      3.135787
  H      -0.233389     -5.121302      4.099575
  H      -1.159759     -4.630204      2.686762
  H      -1.081336     -7.403012      4.008759
  H      -0.439901     -6.929539      2.426591
  H      -4.755330     -8.391952      4.880098
  H      -3.304161     -7.468094      5.299181
  H      -4.093336     -8.528033      2.539026
  H      -2.725241     -9.031866      3.554059
  H      -4.400573     -5.740837      0.057554
  H      -5.027560     -6.396301      1.578046
  H      -2.060988     -6.218063      0.792735
  H      -3.086129     -7.652028      0.582897
  C      -3.299637     -3.608082      1.223708
  C      -3.100427     -3.297664     -0.146604
  C      -2.482842     -2.096880     -0.456237
  C      -2.058906     -1.221143      0.557664
  C      -2.222911     -1.624252      1.887700
  C      -1.651705     -0.890281      3.061228
  O      -1.243713     -1.467162      4.046094
  C      -1.585947      0.656111      2.980182
  O      -1.752195      1.325691      2.006630
  Br     -1.171787      1.458079      4.727735
  N      -2.781357     -2.804281      2.188754
  C      -5.959764     -6.104428      4.290953
  C      -7.066420     -6.974778      4.565309
  C      -8.348159     -6.494698      4.468428
  C      -8.564956     -5.159262      4.084792
  C      -7.477004     -4.315793      3.864725
  C      -7.853960     -2.975424      3.328941
  O      -9.004869     -2.565598      3.328907
  C      -6.758388     -2.115463      2.696638
  O      -5.575460     -2.309908      2.776761
  Br     -7.441370     -0.535420      1.788893
  N      -6.197432     -4.750498      4.027189
  C      -2.413520     -5.124738      5.707937
  C      -1.481263     -5.699961      6.606024
  C      -1.912770     -6.025651      7.881747
  C      -3.244782     -5.797854      8.256018
  C      -4.087918     -5.160547      7.342282
  C      -5.503275     -4.909363      7.738664
  O      -6.145998     -5.671337      8.432690
  C      -6.094835     -3.527818      7.349222
  O      -5.462564     -2.525514      7.254618
  Br     -8.070738     -3.552037      7.268071
  N      -3.683097     -4.819890      6.110858
  H      -3.472828     -3.959147     -0.928278
  H      -2.341691     -1.815151     -1.501059
  H      -1.569630     -0.280803      0.320031
  H      -6.868261     -8.011262      4.836432
  H      -9.200106     -7.147659      4.664591
  H      -9.564456     -4.763367      3.922183
  H      -0.454818     -5.884870      6.291514
  H      -1.216387     -6.473165      8.592433
  H      -3.631583     -6.084973      9.231777
  N      -4.043736     -2.563784      4.726297
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.927590250965
  N      -3.986817     -4.611054      1.805392
  C      -4.175811     -5.872427      1.128611
  C      -2.913010     -6.772105      1.225258
  N      -2.538132     -7.178035      2.553673
  C      -3.340869     -8.159662      3.239260
  C      -4.059176     -7.621825      4.500295
  N      -4.685941     -6.372558      4.209029
  Mo     -4.095593     -4.020258      3.892746
  N      -2.278514     -4.841788      4.391464
  C      -1.184241     -5.286338      3.556217
  C      -1.279259     -6.768695      3.125901
  H      -0.221504     -5.130126      4.077569
  H      -1.156815     -4.640691      2.668971
  H      -1.090194     -7.406583      4.003467
  H      -0.440191     -6.946329      2.420599
  H      -4.754776     -8.394981      4.874808
  H      -3.303308     -7.472711      5.293625
  H      -4.102222     -8.524344      2.532311
  H      -2.732250     -9.036415      3.540856
  H      -4.411639     -5.734335      0.056666
  H      -5.031656     -6.393100      1.579009
  H      -2.066984     -6.222996      0.782249
  H      -3.097030     -7.654213      0.576429
  C      -3.288191     -3.612096      1.235799
  C      -3.076211     -3.301854     -0.132870
  C      -2.457019     -2.099774     -0.433339
  C      -2.047663     -1.224512      0.589253
  C      -2.223932     -1.630622      1.915999
  C      -1.665358     -0.891279      3.093415
  O      -1.254561     -1.463743      4.078903
  C      -1.627279      0.657978      3.015504
  O      -1.803479      1.327466      2.043571
  Br     -1.209910      1.461876      4.759919
  N      -2.777610     -2.814212      2.210108
  C      -5.961401     -6.106916      4.294463
  C      -7.066823     -6.977193      4.572677
  C      -8.349352     -6.497971      4.479651
  C      -8.568571     -5.162954      4.095224
  C      -7.480114     -4.321026      3.869305
  C      -7.858962     -2.981595      3.333373
  O      -9.003787     -2.557289      3.368746
  C      -6.775955     -2.143326      2.648905
  O      -5.591833     -2.332732      2.707348
  Br     -7.486268     -0.592399      1.704169
  N      -6.201101     -4.754655      4.028101
  C      -2.405599     -5.128028      5.694869
  C      -1.476819     -5.707370      6.595029
  C      -1.911729     -6.029843      7.869658
  C      -3.243389     -5.791366      8.242313
  C      -4.080941     -5.148909      7.328045
  C      -5.490897     -4.877241      7.730212
  O      -6.142075     -5.629703      8.427048
  C      -6.058965     -3.481189      7.359038
  O      -5.409254     -2.488249      7.285332
  Br     -8.032478     -3.472458      7.258610
  N      -3.673964     -4.816078      6.094236
  H      -3.441171     -3.962820     -0.918212
  H      -2.303944     -1.814293     -1.475356
  H      -1.560127     -0.281316      0.359390
  H      -6.868190     -8.013646      4.843739
  H      -9.199883     -7.151644      4.679431
  H      -9.569025     -4.767870      3.936964
  H      -0.450347     -5.894193      6.281741
  H      -1.218900     -6.480130      8.582018
  H      -3.633220     -6.072770      9.218475
  N      -4.080174     -2.559717      4.706410
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.930197198415
  N      -3.985028     -4.615697      1.805533
  C      -4.180923     -5.872947      1.124053
  C      -2.919249     -6.774857      1.215864
  N      -2.540853     -7.180363      2.543985
  C      -3.345090     -8.159916      3.231868
  C      -4.057894     -7.621340      4.495189
  N      -4.686763     -6.371660      4.207638
  Mo     -4.089881     -4.029493      3.884076
  N      -2.259201     -4.846322      4.379873
  C      -1.170928     -5.295101      3.541412
  C      -1.278194     -6.778289      3.113595
  H      -0.203483     -5.144591      4.055651
  H      -1.146709     -4.652568      2.651733
  H      -1.095638     -7.413590      3.994470
  H      -0.438942     -6.965328      2.410690
  H      -4.752841     -8.394709      4.870544
  H      -3.300661     -7.473626      5.287586
  H      -4.110585     -8.520658      2.527220
  H      -2.738464     -9.039578      3.529384
  H      -4.422168     -5.730305      0.054045
  H      -5.035495     -6.392397      1.578209
  H      -2.072843     -6.228557      0.770037
  H      -3.107384     -7.657514      0.568746
  C      -3.279582     -3.616222      1.249056
  C      -3.056216     -3.305707     -0.117688
  C      -2.434632     -2.102794     -0.408390
  C      -2.037027     -1.229563      0.622901
  C      -2.225024     -1.639109      1.946255
  C      -1.676706     -0.898174      3.126968
  O      -1.257692     -1.466559      4.110674
  C      -1.657638      0.656618      3.050434
  O      -1.861439      1.325472      2.083932
  Br     -1.257097      1.461664      4.798491
  N      -2.776294     -2.826092      2.233900
  C      -5.962906     -6.108072      4.297821
  C      -7.066502     -6.979165      4.579999
  C      -8.350115     -6.501035      4.491772
  C      -8.572803     -5.166078      4.108164
  C      -7.484443     -4.325314      3.876103
  C      -7.864312     -2.985291      3.343636
  O      -9.000383     -2.544453      3.418441
  C      -6.796043     -2.168579      2.606021
  O      -5.611218     -2.352147      2.637883
  Br     -7.538550     -0.646058      1.630407
  N      -6.205720     -4.757628      4.028878
  C      -2.393235     -5.130274      5.681594
  C      -1.470289     -5.713571      6.586274
  C      -1.912111     -6.030513      7.859466
  C      -3.243696     -5.780024      8.227230
  C      -4.073945     -5.132399      7.310268
  C      -5.479187     -4.841383      7.715363
  O      -6.140543     -5.588375      8.408877
  C      -6.027252     -3.434435      7.358108
  O      -5.365461     -2.448006      7.313456
  Br     -7.998833     -3.399427      7.233130
  N      -3.661242     -4.809245      6.075103
  H      -3.415555     -3.966144     -0.905958
  H      -2.270193     -1.812197     -1.447330
  H      -1.549557     -0.284578      0.400247
  H      -6.866884     -8.015756      4.850323
  H      -9.198793     -7.156150      4.695258
  H      -9.574537     -4.771608      3.956061
  H      -0.443426     -5.903785      6.275964
  H      -1.225479     -6.483803      8.576076
  H      -3.638326     -6.054637      9.203478
  N      -4.112297     -2.559225      4.681575
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.932680628546
  N      -3.985725     -4.621977      1.804741
  C      -4.184303     -5.875068      1.118119
  C      -2.922264     -6.777114      1.206534
  N      -2.541790     -7.181775      2.534422
  C      -3.347407     -8.159566      3.223794
  C      -4.055804     -7.620339      4.488987
  N      -4.687868     -6.370819      4.205052
  Mo     -4.087319     -4.039355      3.875840
  N      -2.241126     -4.850016      4.369186
  C      -1.158053     -5.303053      3.528346
  C      -1.275802     -6.786491      3.102151
  H      -0.186898     -5.157958      4.037214
  H      -1.135236     -4.662564      2.636946
  H      -1.098887     -7.420557      3.985083
  H      -0.436940     -6.981753      2.400816
  H      -4.749970     -8.394104      4.864843
  H      -3.297268     -7.473462      5.280349
  H      -4.116331     -8.517575      2.521371
  H      -2.742640     -9.041553      3.518525
  H      -4.428551     -5.728556      0.049339
  H      -5.037785     -6.394925      1.573839
  H      -2.076243     -6.231670      0.758879
  H      -3.112572     -7.659921      0.559965
  C      -3.274344     -3.619933      1.262467
  C      -3.040245     -3.308277     -0.101870
  C      -2.417077     -2.104445     -0.382298
  C      -2.030909     -1.233972      0.657274
  C      -2.229806     -1.646861      1.977275
  C      -1.690350     -0.907435      3.161138
  O      -1.264634     -1.471891      4.143383
  C      -1.693489      0.653844      3.089632
  O      -1.903641      1.322475      2.125247
  Br     -1.259797      1.453420      4.833274
  N      -2.779404     -2.837890      2.258411
  C      -5.965616     -6.111360      4.298482
  C      -7.066020     -6.985518      4.582646
  C      -8.351225     -6.509879      4.498184
  C      -8.578425     -5.174816      4.117103
  C      -7.491512     -4.333279      3.880967
  C      -7.873450     -2.991733      3.354733
  O      -8.999070     -2.534958      3.470216
  C      -6.822971     -2.194686      2.566066
  O      -5.638160     -2.371967      2.569678
  Br     -7.601817     -0.700579      1.564786
  N      -6.212297     -4.762953      4.027601
  C      -2.381260     -5.132012      5.669589
  C      -1.465201     -5.718940      6.579503
  C      -1.915465     -6.029860      7.851087
  C      -3.246441     -5.767144      8.212940
  C      -4.068846     -5.114373      7.292510
  C      -5.468611     -4.801045      7.699251
  O      -6.140459     -5.539717      8.391993
  C      -5.988427     -3.381082      7.359933
  O      -5.307974     -2.406742      7.339341
  Br     -7.957785     -3.305424      7.213641
  N      -3.649125     -4.801840      6.056749
  H      -3.394336     -3.968216     -0.892849
  H      -2.242010     -1.808035     -1.417960
  H      -1.543133     -0.287631      0.441304
  H      -6.864033     -8.022134      4.851372
  H      -9.197554     -7.167586      4.703611
  H      -9.581597     -4.781441      3.971034
  H      -0.437730     -5.912893      6.273360
  H      -1.236166     -6.485974      8.573055
  H      -3.645697     -6.034046      9.189537
  N      -4.149510     -2.560228      4.653881
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.935074136643
  N      -3.986132     -4.629476      1.804317
  C      -4.185844     -5.878436      1.112322
  C      -2.923455     -6.780603      1.197699
  N      -2.542786     -7.184165      2.525463
  C      -3.350492     -8.159790      3.215625
  C      -4.054749     -7.619284      4.482421
  N      -4.689211     -6.369580      4.202090
  Mo     -4.084083     -4.050152      3.868397
  N      -2.225173     -4.853817      4.358071
  C      -1.146881     -5.312488      3.515378
  C      -1.273764     -6.795899      3.091412
  H      -0.172895     -5.171756      4.020132
  H      -1.123956     -4.673595      2.622673
  H      -1.102023     -7.429281      3.975754
  H      -0.435981     -6.999282      2.391108
  H      -4.748967     -8.392512      4.858837
  H      -3.294630     -7.473773      5.272487
  H      -4.122368     -8.514936      2.515043
  H      -2.748593     -9.044317      3.508573
  H      -4.431461     -5.727745      0.044454
  H      -5.038818     -6.399141      1.567917
  H      -2.078088     -6.235184      0.748907
  H      -3.115110     -7.662928      0.550765
  C      -3.268158     -3.624841      1.274586
  C      -3.023507     -3.311971     -0.086903
  C      -2.398266     -2.107437     -0.356497
  C      -2.023473     -1.240595      0.690704
  C      -2.233035     -1.655757      2.007685
  C      -1.705529     -0.918120      3.195536
  O      -1.277177     -1.479535      4.177833
  C      -1.726877      0.646506      3.128031
  O      -1.963389      1.313301      2.169260
  Br     -1.311516      1.443745      4.878263
  N      -2.781598     -2.851387      2.281253
  C      -5.968742     -6.113990      4.297603
  C      -7.066449     -6.990782      4.582557
  C      -8.352539     -6.515841      4.502051
  C      -8.582513     -5.180216      4.125055
  C      -7.496526     -4.338600      3.885528
  C      -7.879687     -2.994213      3.367430
  O      -8.992972     -2.521335      3.523973
  C      -6.849873     -2.218283      2.528371
  O      -5.666117     -2.392536      2.503630
  Br     -7.665358     -0.753115      1.504605
  N      -6.217195     -4.767487      4.025556
  C      -2.368134     -5.134948      5.657922
  C      -1.459397     -5.726340      6.572035
  C      -1.917554     -6.030833      7.842431
  C      -3.246583     -5.754646      8.199879
  C      -4.060943     -5.095720      7.276551
  C      -5.454402     -4.757257      7.684187
  O      -6.141202     -5.487055      8.371876
  C      -5.940091     -3.323906      7.361511
  O      -5.237546     -2.364902      7.368006
  Br     -7.904329     -3.201796      7.183582
  N      -3.634919     -4.794402      6.040226
  H      -3.372682     -3.970668     -0.880842
  H      -2.212882     -1.805311     -1.388715
  H      -1.535261     -0.292943      0.481546
  H      -6.863016     -8.027640      4.848879
  H      -9.197470     -7.174997      4.708577
  H      -9.586457     -4.786311      3.985675
  H      -0.431720     -5.925424      6.270158
  H      -1.245503     -6.490400      8.568993
  H      -3.649308     -6.013018      9.177339
  N      -4.187044     -2.560086      4.625847
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.937423136747
  N      -3.987283     -4.638029      1.804099
  C      -4.185978     -5.883043      1.106270
  C      -2.922499     -6.783994      1.189445
  N      -2.542812     -7.185809      2.517628
  C      -3.352489     -8.159629      3.208001
  C      -4.053528     -7.617960      4.475873
  N      -4.690843     -6.368347      4.199060
  Mo     -4.082078     -4.062011      3.862394
  N      -2.211437     -4.856470      4.348009
  C      -1.136998     -5.320357      3.503989
  C      -1.271110     -6.803559      3.082118
  H      -0.160924     -5.182654      4.005751
  H      -1.113403     -4.682442      2.610415
  H      -1.103460     -7.436615      3.967439
  H      -0.434619     -7.013989      2.382421
  H      -4.747770     -8.390662      4.852932
  H      -3.291840     -7.473496      5.264587
  H      -4.126406     -8.512561      2.508590
  H      -2.753257     -9.046299      3.500105
  H      -4.431658     -5.727857      0.039031
  H      -5.038514     -6.405924      1.560184
  H      -2.078337     -6.237111      0.740295
  H      -3.113621     -7.665797      0.541483
  C      -3.263429     -3.630604      1.285793
  C      -3.009230     -3.316145     -0.072888
  C      -2.382628     -2.110278     -0.331202
  C      -2.019375     -1.247674      0.723673
  C      -2.238947     -1.664683      2.037868
  C      -1.724488     -0.929275      3.230711
  O      -1.292102     -1.489656      4.211728
  C      -1.765627      0.635978      3.169266
  O      -2.016706      1.300752      2.213151
  Br     -1.336758      1.431448      4.917437
  N      -2.785806     -2.865358      2.302585
  C      -5.972484     -6.117317      4.295043
  C      -7.067617     -6.997120      4.579287
  C      -8.354404     -6.522351      4.502705
  C      -8.586934     -5.185838      4.131056
  C      -7.501753     -4.344036      3.888670
  C      -7.886716     -2.996209      3.379953
  O      -8.985905     -2.508065      3.579107
  C      -6.880818     -2.240262      2.492728
  O      -5.699165     -2.413246      2.439736
  Br     -7.734236     -0.803185      1.452592
  N      -6.222455     -4.772718      4.022164
  C      -2.354884     -5.137565      5.647586
  C      -1.453634     -5.733265      6.565683
  C      -1.919438     -6.031311      7.835165
  C      -3.246361     -5.742148      8.189109
  C      -4.052329     -5.076892      7.262727
  C      -5.439831     -4.712607      7.668584
  O      -6.145908     -5.433376      8.346122
  C      -5.888387     -3.265833      7.359810
  O      -5.164010     -2.323918      7.401946
  Br     -7.844352     -3.095875      7.146119
  N      -3.620442     -4.786880      6.026302
  H      -3.353411     -3.973161     -0.870116
  H      -2.187757     -1.802127     -1.359874
  H      -1.531094     -0.298302      0.521855
  H      -6.862839     -8.034385      4.842514
  H      -9.198300     -7.182790      4.709420
  H      -9.591533     -4.791061      3.998679
  H      -0.425646     -5.937896      6.268820
  H      -1.254146     -6.494405      8.565705
  H      -3.652052     -5.992101      9.167509
  N      -4.227598     -2.562877      4.596667
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.939773746673
  N      -3.988512     -4.648513      1.803683
  C      -4.184210     -5.889457      1.099153
  C      -2.918955     -6.787858      1.181316
  N      -2.541767     -7.187795      2.510425
  C      -3.353793     -8.159929      3.199954
  C      -4.053065     -7.617298      4.468078
  N      -4.693140     -6.367741      4.194626
  Mo     -4.081075     -4.076490      3.858112
  N      -2.199626     -4.860188      4.339817
  C      -1.127867     -5.328589      3.495099
  C      -1.267862     -6.811168      3.074328
  H      -0.150458     -5.193381      3.995062
  H      -1.102834     -4.690796      2.601264
  H      -1.103789     -7.444620      3.960002
  H      -0.432625     -7.027426      2.375166
  H      -4.747508     -8.389516      4.845213
  H      -3.290426     -7.473847      5.255977
  H      -4.128453     -8.511046      2.500540
  H      -2.757369     -9.048451      3.492256
  H      -4.428580     -5.729215      0.032388
  H      -5.036507     -6.415796      1.549569
  H      -2.076164     -6.238229      0.733176
  H      -3.107471     -7.668968      0.531577
  C      -3.259589     -3.638153      1.296340
  C      -2.996899     -3.321306     -0.059692
  C      -2.369784     -2.113567     -0.306390
  C      -2.018070     -1.255704      0.756293
  C      -2.246866     -1.674624      2.067723
  C      -1.746363     -0.941148      3.266510
  O      -1.311037     -1.501811      4.246095
  C      -1.809577      0.622121      3.213402
  O      -2.081831      1.285225      2.261940
  Br     -1.380650      1.415890      4.961729
  N      -2.791256     -2.880602      2.322501
  C      -5.977346     -6.122055      4.288447
  C      -7.070063     -7.005462      4.568916
  C      -8.357350     -6.530970      4.494854
  C      -8.592167     -5.193226      4.130095
  C      -7.507544     -4.350618      3.887328
  C      -7.895278     -2.998850      3.389605
  O      -8.979887     -2.498304      3.630075
  C      -6.915973     -2.259568      2.458843
  O      -5.737321     -2.432109      2.378339
  Br     -7.808578     -0.848803      1.409426
  N      -6.228453     -4.779200      4.015402
  C      -2.341599     -5.142277      5.638913
  C      -1.448624     -5.743078      6.561078
  C      -1.922247     -6.034935      7.829492
  C      -3.246539     -5.731476      8.181230
  C      -4.042755     -5.058768      7.251761
  C      -5.422018     -4.660964      7.654462
  O      -6.150994     -5.364847      8.324821
  C      -5.817413     -3.195259      7.365863
  O      -5.059526     -2.281508      7.437925
  Br     -7.758835     -2.954447      7.111553
  N      -3.605613     -4.781045      6.015562
  H      -3.335919     -3.976089     -0.860559
  H      -2.166301     -1.799081     -1.331349
  H      -1.530195     -0.304363      0.562331
  H      -6.864061     -8.043336      4.827977
  H      -9.200499     -7.192887      4.699567
  H      -9.597257     -4.797703      4.004082
  H      -0.420262     -5.954036      6.270451
  H      -1.263459     -6.502071      8.563243
  H      -3.654442     -5.971587      9.161070
  N      -4.269909     -2.570319      4.567583
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.942105099737
  N      -3.990286     -4.659886      1.804807
  C      -4.182430     -5.896917      1.093159
  C      -2.914742     -6.791622      1.174128
  N      -2.540013     -7.189250      2.504546
  C      -3.354607     -8.159493      3.193235
  C      -4.052631     -7.615294      4.460878
  N      -4.695142     -6.365492      4.190579
  Mo     -4.079448     -4.092761      3.856793
  N      -2.188265     -4.863899      4.333479
  C      -1.118325     -5.336195      3.488118
  C      -1.263797     -6.817993      3.067723
  H      -0.139922     -5.203212      3.986798
  H      -1.091691     -4.698168      2.594248
  H      -1.102556     -7.452134      3.953472
  H      -0.429907     -7.039209      2.368678
  H      -4.747633     -8.386704      4.838246
  H      -3.289407     -7.472798      5.248292
  H      -4.129395     -8.509059      2.493187
  H      -2.761114     -9.049817      3.486466
  H      -4.425866     -5.730940      0.027123
  H      -5.034110     -6.427678      1.539639
  H      -2.073641     -6.238406      0.727392
  H      -3.099373     -7.672350      0.522553
  C      -3.257448     -3.647235      1.306690
  C      -2.988343     -3.327452     -0.047299
  C      -2.360823     -2.117630     -0.283084
  C      -2.019100     -1.264604      0.787145
  C      -2.255655     -1.685878      2.095904
  C      -1.769256     -0.953382      3.301080
  O      -1.333660     -1.516251      4.279712
  C      -1.852396      0.605325      3.255456
  O      -2.140013      1.266391      2.306515
  Br     -1.416437      1.401249      4.999549
  N      -2.796987     -2.896581      2.340521
  C      -5.982292     -6.125726      4.280324
  C      -7.072898     -7.012780      4.554697
  C      -8.360553     -6.537870      4.483684
  C      -8.597261     -5.198109      4.128201
  C      -7.512542     -4.354759      3.885834
  C      -7.903561     -2.998123      3.400970
  O      -8.973123     -2.487539      3.682415
  C      -6.953884     -2.273043      2.429690
  O      -5.778845     -2.446668      2.321485
  Br     -7.885861     -0.886559      1.377686
  N      -6.234159     -4.784269      4.007972
  C      -2.326443     -5.147047      5.632256
  C      -1.441723     -5.752757      6.558665
  C      -1.922390     -6.037967      7.826374
  C      -3.244073     -5.720849      8.177480
  C      -4.030322     -5.041128      7.244935
  C      -5.402128     -4.610591      7.641013
  O      -6.161247     -5.299848      8.292021
  C      -5.747718     -3.129678      7.361431
  O      -4.965888     -2.241122      7.481920
  Br     -7.669257     -2.829809      7.052031
  N      -3.588652     -4.775500      6.008934
  H      -3.323121     -3.979326     -0.852000
  H      -2.150420     -1.796880     -1.304633
  H      -1.532200     -0.310911      0.601105
  H      -6.866123     -8.051793      4.808173
  H      -9.203381     -7.201213      4.685271
  H      -9.602832     -4.801593      4.009426
  H      -0.412888     -5.970724      6.275024
  H      -1.268917     -6.509190      8.562274
  H      -3.653448     -5.951377      9.158966
  N      -4.309833     -2.579158      4.542267
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.944388850508
  N      -3.992528     -4.670987      1.806053
  C      -4.180835     -5.904521      1.087230
  C      -2.910457     -6.794609      1.167864
  N      -2.537917     -7.189585      2.500031
  C      -3.354997     -8.158336      3.187766
  C      -4.052743     -7.612943      4.454140
  N      -4.697692     -6.363047      4.185990
  Mo     -4.078607     -4.111136      3.857267
  N      -2.177407     -4.868223      4.329752
  C      -1.108399     -5.342792      3.483941
  C      -1.259539     -6.823743      3.062506
  H      -0.129343     -5.212949      3.981909
  H      -1.080033     -4.704329      2.590223
  H      -1.100709     -7.458759      3.948135
  H      -0.426769     -7.048589      2.363418
  H      -4.748101     -8.383928      4.831379
  H      -3.290126     -7.470677      5.242064
  H      -4.129244     -8.506623      2.486433
  H      -2.763916     -9.050088      3.481879
  H      -4.423635     -5.732660      0.022165
  H      -5.031743     -6.440016      1.529570
  H      -2.070668     -6.237842      0.723211
  H      -3.089968     -7.675750      0.515281
  C      -3.257131     -3.656581      1.316497
  C      -2.982716     -3.332619     -0.035915
  C      -2.354970     -2.120803     -0.261799
  C      -2.021478     -1.272202      0.815718
  C      -2.265462     -1.697324      2.121384
  C      -1.790536     -0.965251      3.332939
  O      -1.352164     -1.531285      4.308877
  C      -1.889189      0.588746      3.293841
  O      -2.195702      1.248617      2.349170
  Br     -1.444746      1.387547      5.032037
  N      -2.803395     -2.911429      2.356287
  C      -5.988072     -6.130329      4.268202
  C      -7.076460     -7.021775      4.533266
  C      -8.364922     -6.547703      4.464068
  C      -8.604301     -5.205718      4.118860
  C      -7.519355     -4.360726      3.878997
  C      -7.914824     -2.999579      3.406920
  O      -8.969164     -2.481116      3.727527
  C      -6.995584     -2.284066      2.400456
  O      -5.824577     -2.457728      2.265085
  Br     -7.966665     -0.919353      1.352094
  N      -6.241980     -4.790212      3.996514
  C      -2.312955     -5.152305      5.627972
  C      -1.436353     -5.763094      6.559277
  C      -1.922871     -6.041554      7.826206
  C      -3.241928     -5.710640      8.177595
  C      -4.018125     -5.025141      7.241776
  C      -5.381598     -4.561584      7.630781
  O      -6.166106     -5.230463      8.271429
  C      -5.672534     -3.062920      7.369864
  O      -4.861195     -2.206249      7.524754
  Br     -7.569252     -2.694472      7.010470
  N      -3.573021     -4.771108      6.005638
  H      -3.313630     -3.980948     -0.844786
  H      -2.138795     -1.794160     -1.280191
  H      -1.535426     -0.316428      0.637544
  H      -6.868630     -8.062083      4.780389
  H      -9.206994     -7.213548      4.660626
  H      -9.610707     -4.809733      4.006275
  H      -0.407111     -5.988277      6.282734
  H      -1.273561     -6.516719      8.563283
  H      -3.652316     -5.931224      9.160877
  N      -4.350531     -2.593560      4.519870
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.946630513710
  N      -3.995264     -4.680886      1.808818
  C      -4.180705     -5.911372      1.083362
  C      -2.907982     -6.797131      1.163050
  N      -2.536281     -7.189515      2.496826
  C      -3.355847     -8.156693      3.184358
  C      -4.052949     -7.609782      4.449400
  N      -4.699992     -6.359644      4.182421
  Mo     -4.076624     -4.130861      3.859572
  N      -2.164761     -4.874019      4.327836
  C      -1.096936     -5.350150      3.481287
  C      -1.255196     -6.830230      3.057528
  H      -0.117032     -5.225249      3.978470
  H      -1.066951     -4.711097      2.587850
  H      -1.098367     -7.466414      3.942760
  H      -0.423890     -7.058101      2.357610
  H      -4.748796     -8.380106      4.826816
  H      -3.291529     -7.467239      5.238276
  H      -4.130075     -8.503560      2.482186
  H      -2.766919     -9.049928      3.478704
  H      -4.424008     -5.733738      0.019573
  H      -5.030723     -6.450948      1.522466
  H      -2.069131     -6.237603      0.720118
  H      -3.082967     -7.679306      0.510426
  C      -3.258335     -3.665120      1.326811
  C      -2.980012     -3.335778     -0.024217
  C      -2.351835     -2.122664     -0.241977
  C      -2.023891     -1.277707      0.841703
  C      -2.274173     -1.708214      2.144015
  C      -1.807415     -0.976141      3.360687
  O      -1.368861     -1.544714      4.335114
  C      -1.921212      0.575131      3.327890
  O      -2.245196      1.234824      2.388319
  Br     -1.465570      1.375872      5.060322
  N      -2.809214     -2.924359      2.371074
  C      -5.993870     -6.134681      4.254796
  C      -7.079888     -7.030822      4.508612
  C      -8.369625     -6.558253      4.441172
  C      -8.612053     -5.213791      4.107548
  C      -7.526736     -4.367001      3.870973
  C      -7.925687     -3.000983      3.412810
  O      -8.964657     -2.475604      3.769539
  C      -7.036510     -2.293034      2.374250
  O      -5.869823     -2.465958      2.210975
  Br     -8.044595     -0.946549      1.334367
  N      -6.250595     -4.796031      3.983613
  C      -2.299748     -5.158148      5.625526
  C      -1.430633     -5.774316      6.561547
  C      -1.921656     -6.045501      7.827968
  C      -3.237710     -5.699953      8.180191
  C      -4.004557     -5.009813      7.241321
  C      -5.358091     -4.512816      7.624780
  O      -6.169835     -5.162382      8.250227
  C      -5.601888     -3.001767      7.370286
  O      -4.771331     -2.171295      7.563737
  Br     -7.473586     -2.579026      6.961386
  N      -3.556947     -4.767342      6.004262
  H      -3.308203     -3.980212     -0.837228
  H      -2.131462     -1.790811     -1.257807
  H      -1.538666     -0.320286      0.670151
  H      -6.871033     -8.072688      4.748580
  H      -9.210535     -7.227392      4.631840
  H      -9.619623     -4.819064      4.001371
  H      -0.401392     -6.006978      6.290725
  H      -1.275812     -6.524442      8.565792
  H      -3.648490     -5.909677      9.165691
  N      -4.388524     -2.610175      4.503167
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.948795336490
  N      -3.998165     -4.688681      1.813089
  C      -4.181498     -5.916886      1.082130
  C      -2.907126     -6.798921      1.160248
  N      -2.535272     -7.188738      2.495513
  C      -3.357109     -8.154631      3.183291
  C      -4.053392     -7.606054      4.446992
  N      -4.702662     -6.355820      4.179997
  Mo     -4.074122     -4.151824      3.863309
  N      -2.151022     -4.881009      4.328183
  C      -1.084824     -5.357916      3.480698
  C      -1.251111     -6.837116      3.053442
  H      -0.103973     -5.239381      3.977142
  H      -1.053479     -4.717951      2.587795
  H      -1.095846     -7.474715      3.937976
  H      -0.421710     -7.067419      2.351908
  H      -4.749846     -8.375399      4.824980
  H      -3.293765     -7.462482      5.237150
  H      -4.131861     -8.499979      2.480835
  H      -2.769838     -9.049214      3.477052
  H      -4.426113     -5.733885      0.019771
  H      -5.030677     -6.459568      1.518992
  H      -2.068864     -6.237507      0.718555
  H      -3.078443     -7.682621      0.508554
  C      -3.260990     -3.671669      1.337007
  C      -2.979879     -3.335510     -0.012371
  C      -2.351691     -2.121437     -0.223748
  C      -2.027142     -1.279269      0.864493
  C      -2.282460     -1.716597      2.163330
  C      -1.821375     -0.984663      3.383697
  O      -1.379375     -1.554050      4.356046
  C      -1.944268      0.566462      3.353750
  O      -2.286274      1.225332      2.419798
  Br     -1.470535      1.369516      5.079371
  N      -2.814864     -2.933831      2.384519
  C      -6.000440     -6.139587      4.239623
  C      -7.083635     -7.041158      4.479969
  C      -8.375217     -6.571299      4.413013
  C      -8.621415     -5.224604      4.091568
  C      -7.536027     -4.375406      3.859518
  C      -7.937548     -3.004760      3.415002
  O      -8.961465     -2.473308      3.803793
  C      -7.076065     -2.301621      2.348894
  O      -5.913989     -2.472493      2.157903
  Br     -8.117665     -0.970124      1.320438
  N      -6.261056     -4.802942      3.968015
  C      -2.288504     -5.164284      5.625477
  C      -1.426079     -5.785909      6.565802
  C      -1.920363     -6.049818      7.832002
  C      -3.233227     -5.689651      8.184610
  C      -3.991846     -4.996351      7.242706
  C      -5.334881     -4.468520      7.621413
  O      -6.167920     -5.097831      8.238849
  C      -5.534375     -2.946820      7.375853
  O      -4.685638     -2.142062      7.598893
  Br     -7.381869     -2.471946      6.925947
  N      -3.542378     -4.764545      6.004424
  H      -3.305824     -3.975856     -0.829577
  H      -2.128798     -1.785233     -1.237671
  H      -1.543162     -0.320350      0.698140
  H      -6.873548     -8.084588      4.712446
  H      -9.214293     -7.244823      4.596504
  H      -9.630487     -4.832276      3.990965
  H      -0.397301     -6.025641      6.298819
  H      -1.277721     -6.532370      8.570416
  H      -3.644396     -5.888499      9.172236
  N      -4.425696     -2.631124      4.492134
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.950886142193
  N      -4.000050     -4.693662      1.818858
  C      -4.183732     -5.920601      1.084464
  C      -2.909446     -6.801237      1.159892
  N      -2.536327     -7.188131      2.496512
  C      -3.360729     -8.151750      3.185932
  C      -4.054518     -7.599790      4.448557
  N      -4.705068     -6.349091      4.180243
  Mo     -4.067821     -4.172187      3.867679
  N      -2.133873     -4.888864      4.329190
  C      -1.071074     -5.367987      3.480067
  C      -1.247790     -6.846293      3.049433
  H      -0.088588     -5.257460      3.974882
  H      -1.038694     -4.727162      2.587625
  H      -1.093524     -7.485335      3.933159
  H      -0.421692     -7.080026      2.344905
  H      -4.752381     -8.366662      4.828727
  H      -3.296157     -7.454850      5.239339
  H      -4.137420     -8.495084      2.484488
  H      -2.775538     -9.048091      3.478661
  H      -4.430642     -5.733057      0.023552
  H      -5.032555     -6.464208      1.520861
  H      -2.071326     -6.239813      0.717831
  H      -3.079659     -7.686815      0.510246
  C      -3.263130     -3.676333      1.345378
  C      -2.980935     -3.332994     -0.002206
  C      -2.351947     -2.119002     -0.209651
  C      -2.027574     -1.278855      0.880849
  C      -2.286192     -1.722554      2.176875
  C      -1.827331     -0.991489      3.399179
  O      -1.385359     -1.560662      4.371407
  C      -1.959489      0.561334      3.372683
  O      -2.319800      1.219744      2.445597
  Br     -1.467169      1.364262      5.093693
  N      -2.817287     -2.939929      2.394671
  C      -6.007000     -6.141045      4.225193
  C      -7.087723     -7.047356      4.451466
  C      -8.381057     -6.579337      4.384569
  C      -8.630023     -5.230495      4.075695
  C      -7.543982     -4.379924      3.848006
  C      -7.944398     -3.003731      3.418388
  O      -8.951843     -2.464595      3.837170
  C      -7.108149     -2.305653      2.326942
  O      -5.951557     -2.475652      2.107185
  Br     -8.178747     -0.984659      1.312854
  N      -6.270609     -4.806985      3.951695
  C      -2.275331     -5.169014      5.626668
  C      -1.417514     -5.794374      6.570413
  C      -1.912067     -6.048908      7.837786
  C      -3.221515     -5.675536      8.190664
  C      -3.975972     -4.983357      7.245716
  C      -5.312797     -4.438456      7.622674
  O      -6.155530     -5.056719      8.237962
  C      -5.497566     -2.914001      7.372394
  O      -4.647203     -2.115651      7.613211
  Br     -7.335897     -2.428084      6.898492
  N      -3.525708     -4.760766      6.005259
  H      -3.306197     -3.969215     -0.823170
  H      -2.128289     -1.780176     -1.222692
  H      -1.544122     -0.319276      0.717420
  H      -6.877407     -8.092503      4.676600
  H      -9.218539     -7.256913      4.560797
  H      -9.640356     -4.839752      3.980949
  H      -0.389991     -6.041010      6.304136
  H      -1.271575     -6.533458      8.576941
  H      -3.632446     -5.864360      9.180484
  N      -4.456476     -2.653635      4.486175
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.952892398111
  N      -4.001165     -4.697016      1.825048
  C      -4.185675     -5.923258      1.088646
  C      -2.912599     -6.804069      1.162133
  N      -2.539163     -7.187588      2.500301
  C      -3.365974     -8.148537      3.191768
  C      -4.056872     -7.592157      4.453468
  N      -4.708595     -6.341352      4.182400
  Mo     -4.060458     -4.192592      3.872013
  N      -2.116726     -4.896934      4.331099
  C      -1.058227     -5.379288      3.480183
  C      -1.245593     -6.856439      3.047100
  H      -0.073962     -5.276566      3.973028
  H      -1.025054     -4.737359      2.588356
  H      -1.091874     -7.497011      3.929790
  H      -0.424061     -7.094517      2.338776
  H      -4.756530     -8.355441      4.837040
  H      -3.299124     -7.445120      5.244007
  H      -4.144927     -8.490257      2.492046
  H      -2.783019     -9.046376      3.484047
  H      -4.433920     -5.732237      0.028743
  H      -5.034902     -6.466425      1.524787
  H      -2.074432     -6.243527      0.719117
  H      -3.082978     -7.691248      0.514703
  C      -3.265454     -3.678538      1.352148
  C      -2.983131     -3.327306      0.007000
  C      -2.354531     -2.112926     -0.197077
  C      -2.030173     -1.275110      0.894451
  C      -2.290053     -1.724586      2.188324
  C      -1.833448     -0.995863      3.411832
  O      -1.389673     -1.563196      4.384084
  C      -1.967571      0.559467      3.385241
  O      -2.344264      1.215873      2.463976
  Br     -1.449410      1.362753      5.100103
  N      -2.819837     -2.942797      2.403282
  C      -6.014970     -6.141866      4.210272
  C      -7.092685     -7.053477      4.421313
  C      -8.387693     -6.587676      4.352145
  C      -8.639221     -5.237600      4.054747
  C      -7.553000     -4.385340      3.832203
  C      -7.951237     -3.004262      3.416250
  O      -8.943650     -2.458790      3.859975
  C      -7.136094     -2.309357      2.304745
  O      -5.985347     -2.478218      2.058573
  Br     -8.231955     -0.995844      1.305885
  N      -6.280683     -4.811397      3.932538
  C      -2.262026     -5.173576      5.629125
  C      -1.407579     -5.801851      6.574790
  C      -1.901390     -6.047109      7.843987
  C      -3.207220     -5.661614      8.196505
  C      -3.959546     -4.971249      7.248946
  C      -5.290882     -4.414714      7.627396
  O      -6.135156     -5.025524      8.248203
  C      -5.468193     -2.889809      7.376259
  O      -4.615611     -2.094842      7.620919
  Br     -7.304157     -2.398120      6.895787
  N      -3.509289     -4.757337      6.006505
  H      -3.307371     -3.959659     -0.817497
  H      -2.131420     -1.772005     -1.209553
  H      -1.548156     -0.314544      0.733091
  H      -6.882041     -8.099900      4.639930
  H      -9.223461     -7.269384      4.520075
  H      -9.650506     -4.848282      3.964023
  H      -0.382055     -6.055183      6.307023
  H      -1.263330     -6.532963      8.584333
  H      -3.617642     -5.841039      9.188294
  N      -4.485459     -2.679160      4.482870
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.954797100650
  N      -4.001001     -4.699664      1.830593
  C      -4.186918     -5.925639      1.093294
  C      -2.916332     -6.808648      1.166488
  N      -2.544305     -7.188209      2.506656
  C      -3.373631     -8.145657      3.200566
  C      -4.060983     -7.583503      4.461529
  N      -4.713188     -6.332546      4.186679
  Mo     -4.051147     -4.212645      3.875983
  N      -2.099935     -4.905323      4.333086
  C      -1.046495     -5.392800      3.480059
  C      -1.244893     -6.868536      3.046326
  H      -0.060192     -5.297244      3.970321
  H      -1.012587     -4.749947      2.588678
  H      -1.091337     -7.510549      3.928002
  H      -0.429215     -7.112434      2.333487
  H      -4.762739     -8.342147      4.849912
  H      -3.302653     -7.434039      5.250542
  H      -4.155000     -8.486075      2.502931
  H      -2.793445     -9.044971      3.493500
  H      -4.434951     -5.732260      0.033799
  H      -5.037612     -6.467074      1.528840
  H      -2.077546     -6.250059      0.722334
  H      -3.087959     -7.697150      0.521186
  C      -3.267506     -3.679479      1.356404
  C      -2.986483     -3.320210      0.013787
  C      -2.359130     -2.104850     -0.187241
  C      -2.034510     -1.270174      0.904891
  C      -2.293287     -1.724424      2.197482
  C      -1.838153     -0.999766      3.422413
  O      -1.397338     -1.566523      4.396152
  C      -1.976729      0.556932      3.399430
  O      -2.369910      1.212576      2.485207
  Br     -1.436909      1.357372      5.110713
  N      -2.821842     -2.944066      2.409276
  C      -6.024024     -6.140942      4.195593
  C      -7.098716     -7.057647      4.390956
  C      -8.395015     -6.593354      4.317520
  C      -8.647922     -5.242315      4.030711
  C      -7.561219     -4.388738      3.813780
  C      -7.955227     -3.002294      3.411952
  O      -8.933097     -2.450829      3.878083
  C      -7.157666     -2.309620      2.284569
  O      -6.013094     -2.478972      2.014354
  Br     -8.274696     -0.999189      1.302831
  N      -6.289888     -4.814678      3.911437
  C      -2.246418     -5.177880      5.632221
  C      -1.393523     -5.807098      6.578508
  C      -1.884977     -6.041950      7.850669
  C      -3.187116     -5.645756      8.203366
  C      -3.939898     -4.959223      7.253129
  C      -5.267097     -4.395925      7.635333
  O      -6.107406     -5.002510      8.266209
  C      -5.447986     -2.875037      7.374145
  O      -4.598353     -2.075165      7.613120
  Br     -7.288439     -2.393482      6.896082
  N      -3.491029     -4.754121      6.008679
  H      -3.309777     -3.949009     -0.813922
  H      -2.137755     -1.762117     -1.199440
  H      -1.554263     -0.308483      0.745345
  H      -6.888010     -8.105074      4.604151
  H      -9.229682     -7.278459      4.476512
  H      -9.659536     -4.853099      3.942747
  H      -0.370582     -6.067230      6.307565
  H      -1.248740     -6.527553      8.592621
  H      -3.595978     -5.815724      9.197462
  N      -4.509412     -2.706027      4.482025
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.956586988086
  N      -4.000129     -4.702120      1.834676
  C      -4.187348     -5.927927      1.096844
  C      -2.920095     -6.814435      1.172529
  N      -2.551614     -7.189156      2.515427
  C      -3.383241     -8.142961      3.211745
  C      -4.066934     -7.574646      4.472153
  N      -4.719411     -6.323777      4.192928
  Mo     -4.041404     -4.232402      3.879415
  N      -2.084805     -4.913018      4.335129
  C      -1.036518     -5.406803      3.479903
  C      -1.245949     -6.881055      3.047654
  H      -0.048129     -5.317258      3.967160
  H      -1.001945     -4.763617      2.588548
  H      -1.092488     -7.524088      3.928632
  H      -0.436897     -7.132078      2.330119
  H      -4.770396     -8.328493      4.866259
  H      -3.307009     -7.422251      5.258518
  H      -4.166700     -8.482568      2.516087
  H      -2.805887     -9.043497      3.506275
  H      -4.433061     -5.733096      0.037134
  H      -5.040586     -6.466925      1.530668
  H      -2.079892     -6.258583      0.727831
  H      -3.092942     -7.704265      0.529353
  C      -3.270132     -3.679166      1.359273
  C      -2.991180     -3.311610      0.019110
  C      -2.366455     -2.094065     -0.178152
  C      -2.042621     -1.263516      0.915455
  C      -2.298966     -1.722652      2.206957
  C      -1.846883     -1.002414      3.434112
  O      -1.408470     -1.569459      4.408826
  C      -1.982291      0.554874      3.411888
  O      -2.388788      1.209688      2.503234
  Br     -1.414351      1.354792      5.115521
  N      -2.825431     -2.944357      2.414317
  C      -6.034337     -6.139559      4.181060
  C      -7.105823     -7.061362      4.360568
  C      -8.403211     -6.598517      4.280733
  C      -8.656966     -5.246734      4.002987
  C      -7.569681     -4.391822      3.792146
  C      -7.958596     -3.000125      3.403807
  O      -8.923417     -2.443856      3.889380
  C      -7.175033     -2.308448      2.264729
  O      -6.036435     -2.479638      1.973947
  Br     -8.309279     -0.997974      1.300171
  N      -6.299242     -4.817900      3.888205
  C      -2.229547     -5.181502      5.635953
  C      -1.376489     -5.809987      6.581754
  C      -1.864491     -6.034387      7.857506
  C      -3.163376     -5.629821      8.211161
  C      -3.918369     -4.948165      7.258376
  C      -5.243181     -4.382457      7.644721
  O      -6.075532     -4.986762      8.288944
  C      -5.431754     -2.866979      7.373078
  O      -4.585972     -2.059855      7.601041
  Br     -7.278734     -2.399924      6.901827
  N      -3.472090     -4.751317      6.012133
  H      -3.312802     -3.937220     -0.811714
  H      -2.147435     -1.748782     -1.189888
  H      -1.565369     -0.299755      0.758850
  H      -6.894756     -8.109362      4.569855
  H      -9.237149     -7.286546      4.430186
  H      -9.668492     -4.856928      3.916140
  H      -0.356446     -6.076853      6.306792
  H      -1.229283     -6.518668      8.601056
  H      -3.569957     -5.791315      9.207551
  N      -4.530209     -2.733805      4.483035
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.958265156873
  N      -3.998442     -4.704877      1.836132
  C      -4.187170     -5.930524      1.098100
  C      -2.924250     -6.821881      1.179553
  N      -2.561325     -7.190572      2.526014
  C      -3.395330     -8.140584      3.224656
  C      -4.075051     -7.566064      4.484816
  N      -4.727140     -6.315182      4.201143
  Mo     -4.030787     -4.251375      3.881882
  N      -2.070610     -4.920031      4.336711
  C      -1.027722     -5.421644      3.479240
  C      -1.249131     -6.894529      3.050683
  H      -0.037125     -5.337640      3.962978
  H      -0.992318     -4.779225      2.587140
  H      -1.096137     -7.537920      3.931532
  H      -0.447212     -7.154164      2.328548
  H      -4.779582     -8.315401      4.885184
  H      -3.312653     -7.410517      5.267617
  H      -4.180649     -8.479425      2.530725
  H      -2.820965     -9.042341      3.521237
  H      -4.428403     -5.735251      0.037550
  H      -5.044227     -6.466125      1.529003
  H      -2.081385     -6.270035      0.735093
  H      -3.098145     -7.713495      0.539055
  C      -3.272851     -3.678448      1.360659
  C      -2.996527     -3.302819      0.022442
  C      -2.375165     -2.082575     -0.170721
  C      -2.052415     -1.256511      0.925287
  C      -2.305702     -1.720804      2.215692
  C      -1.855526     -1.004949      3.445558
  O      -1.424322     -1.574310      4.422124
  C      -1.991099      0.551903      3.427701
  O      -2.413008      1.207749      2.526830
  Br     -1.398996      1.349492      5.124493
  N      -2.829816     -2.944526      2.417912
  C      -6.045363     -6.136994      4.167101
  C      -7.114068     -7.063120      4.331386
  C      -8.412249     -6.601477      4.243372
  C      -8.666037     -5.248967      3.972725
  C      -7.577644     -4.393308      3.767961
  C      -7.960439     -2.996435      3.392228
  O      -8.913197     -2.435683      3.894904
  C      -7.187322     -2.304977      2.244897
  O      -6.054429     -2.479770      1.936795
  Br     -8.334203     -0.990968      1.297256
  N      -6.308276     -4.819994      3.863248
  C      -2.210722     -5.183930      5.639763
  C      -1.355588     -5.810033      6.584312
  C      -1.838483     -6.023637      7.864212
  C      -3.134457     -5.612814      8.220425
  C      -3.893406     -4.937458      7.265418
  C      -5.217603     -4.372833      7.655952
  O      -6.040215     -4.976313      8.313983
  C      -5.418860     -2.864111      7.370127
  O      -4.579492     -2.046469      7.584053
  Br     -7.273836     -2.418213      6.906812
  N      -3.451281     -4.748508      6.017050
  H      -3.316184     -3.925733     -0.811186
  H      -2.158609     -1.734183     -1.181805
  H      -1.578273     -0.290585      0.772395
  H      -6.902648     -8.111328      4.538732
  H      -9.245983     -7.291684      4.383253
  H      -9.677110     -4.857923      3.885595
  H      -0.338708     -6.083796      6.304735
  H      -1.202757     -6.505402      8.608871
  H      -3.537521     -5.766528      9.219401
  N      -4.546253     -2.761456      4.485077
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.959842414108
  N      -3.996899     -4.707993      1.835406
  C      -4.186724     -5.933239      1.097080
  C      -2.928657     -6.829930      1.187112
  N      -2.572938     -7.191216      2.537965
  C      -3.409122     -8.138257      3.238267
  C      -4.085115     -7.558534      4.498557
  N      -4.736865     -6.307733      4.211117
  Mo     -4.020813     -4.269825      3.883886
  N      -2.058221     -4.925605      4.338219
  C      -1.020606     -5.435510      3.478648
  C      -1.254363     -6.907322      3.055521
  H      -0.027879     -5.356296      3.958720
  H      -0.984380     -4.794930      2.585060
  H      -1.102405     -7.550289      3.936911
  H      -0.459527     -7.176509      2.329272
  H      -4.789817     -8.304313      4.904984
  H      -3.319842     -7.399676      5.277374
  H      -4.195943     -8.476189      2.545571
  H      -2.837447     -9.041207      3.536591
  H      -4.421518     -5.738092      0.035197
  H      -5.048596     -6.464962      1.523711
  H      -2.082169     -6.282835      0.743790
  H      -3.102811     -7.723985      0.549959
  C      -3.276556     -3.676928      1.362278
  C      -3.002749     -3.293157      0.025718
  C      -2.385822     -2.069494     -0.162351
  C      -2.065234     -1.248152      0.937277
  C      -2.315677     -1.718831      2.226057
  C      -1.868364     -1.006481      3.458924
  O      -1.442854     -1.578764      4.436546
  C      -1.994758      0.550048      3.441024
  O      -2.429798      1.206977      2.546906
  Br     -1.367852      1.348351      5.124701
  N      -2.836727     -2.944654      2.422300
  C      -6.057315     -6.134760      4.153650
  C      -7.123566     -7.064719      4.303346
  C      -8.422391     -6.604547      4.205572
  C      -8.676065     -5.251378      3.940187
  C      -7.586406     -4.395197      3.741574
  C      -7.962757     -2.993459      3.377294
  O      -8.905378     -2.429250      3.894135
  C      -7.196627     -2.301439      2.224807
  O      -6.068647     -2.481120      1.903153
  Br     -8.350933     -0.981103      1.292395
  N      -6.318129     -4.822360      3.836971
  C      -2.191487     -5.184675      5.643887
  C      -1.332241     -5.806889      6.586317
  C      -1.808490     -6.010282      7.870716
  C      -3.102022     -5.595837      8.231181
  C      -3.866758     -4.928086      7.274596
  C      -5.192226     -4.368086      7.668552
  O      -6.004150     -4.971948      8.339751
  C      -5.409051     -2.865931      7.368374
  O      -4.577548     -2.036892      7.568677
  Br     -7.271525     -2.443847      6.910622
  N      -3.430263     -4.746063      6.023793
  H      -3.319551     -3.913825     -0.810683
  H      -2.171495     -1.716696     -1.172320
  H      -1.595206     -0.279325      0.789295
  H      -6.911568     -8.112780      4.510663
  H      -9.256118     -7.296605      4.335892
  H      -9.686645     -4.859218      3.851493
  H      -0.318541     -6.087100      6.301755
  H      -1.170342     -6.488459      8.615638
  H      -3.500306     -5.743022      9.232997
  N      -4.559607     -2.788798      4.489040
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.961316587145
  N      -3.995353     -4.711509      1.832133
  C      -4.186243     -5.936202      1.093826
  C      -2.933789     -6.838859      1.194962
  N      -2.586638     -7.190975      2.550993
  C      -3.425111     -8.135765      3.252225
  C      -4.097361     -7.551879      4.513082
  N      -4.748415     -6.300913      4.222831
  Mo     -4.010957     -4.287089      3.885083
  N      -2.046897     -4.929687      4.339219
  C      -1.014832     -5.448777      3.477710
  C      -1.261917     -6.919926      3.061808
  H      -0.019965     -5.374229      3.953869
  H      -0.977713     -4.811396      2.581707
  H      -1.111839     -7.561416      3.944612
  H      -0.474037     -7.199808      2.332142
  H      -4.801574     -8.294999      4.924994
  H      -3.329088     -7.389945      5.287852
  H      -4.213393     -8.472073      2.560397
  H      -2.856114     -9.040174      3.551448
  H      -4.412873     -5.741983      0.030136
  H      -5.053978     -6.463081      1.515211
  H      -2.082679     -6.297739      0.753239
  H      -3.107813     -7.736293      0.562457
  C      -3.280474     -3.675209      1.363602
  C      -3.008868     -3.283815      0.028287
  C      -2.396565     -2.057012     -0.154573
  C      -2.078113     -1.239977      0.949063
  C      -2.326279     -1.717454      2.235918
  C      -1.879307     -1.008249      3.471218
  O      -1.464943     -1.584570      4.451406
  C      -2.000454      0.547793      3.456515
  O      -2.452835      1.207200      2.572572
  Br     -1.340699      1.344332      5.127964
  N      -2.844702     -2.944970      2.426482
  C      -6.069826     -6.131798      4.141019
  C      -7.134428     -7.064584      4.277323
  C      -8.433570     -6.606024      4.168472
  C      -8.686683     -5.252373      3.906117
  C      -7.595442     -4.396342      3.713298
  C      -7.965163     -2.990373      3.358180
  O      -8.899311     -2.422791      3.885954
  C      -7.201824     -2.297335      2.203712
  O      -6.077927     -2.483247      1.872350
  Br     -8.357416     -0.967614      1.284287
  N      -6.328215     -4.823895      3.809707
  C      -2.171470     -5.183048      5.647763
  C      -1.305823     -5.799908      6.587190
  C      -1.773330     -5.993611      7.876472
  C      -3.064711     -5.577975      8.243117
  C      -3.837245     -4.919356      7.285971
  C      -5.165668     -4.367395      7.682694
  O      -5.966489     -4.972806      8.365791
  C      -5.401265     -2.871679      7.367778
  O      -4.579720     -2.030089      7.556485
  Br     -7.270755     -2.476915      6.912786
  N      -3.408194     -4.743403      6.032101
  H      -3.322520     -3.902827     -0.810522
  H      -2.183830     -1.699287     -1.163122
  H      -1.611673     -0.268750      0.805913
  H      -6.922089     -8.112174      4.486744
  H      -9.267508     -7.299461      4.289668
  H      -9.696753     -4.859398      3.814516
  H      -0.295415     -6.086082      6.297003
  H      -1.130518     -6.467148      8.620418
  H      -3.456623     -5.719778      9.248174
  N      -4.569178     -2.815117      4.493869
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.962737302196
  N      -3.995246     -4.716114      1.831225
  C      -4.186000     -5.939749      1.091467
  C      -2.938684     -6.847880      1.202845
  N      -2.600254     -7.190445      2.564376
  C      -3.441796     -8.133194      3.265870
  C      -4.111064     -7.545064      4.526608
  N      -4.761771     -6.293571      4.233963
  Mo     -4.002470     -4.307882      3.887766
  N      -2.034210     -4.934893      4.338830
  C      -1.007965     -5.462136      3.475201
  C      -1.269096     -6.933266      3.068126
  H      -0.010756     -5.391816      3.946953
  H      -0.970717     -4.828762      2.576094
  H      -1.121704     -7.572353      3.953338
  H      -0.487803     -7.224984      2.335392
  H      -4.815438     -8.285306      4.943299
  H      -3.340832     -7.380339      5.298399
  H      -4.231526     -8.467194      2.574410
  H      -2.876036     -9.039616      3.565792
  H      -4.404558     -5.744974      0.026145
  H      -5.059520     -6.462576      1.506904
  H      -2.082950     -6.312548      0.762564
  H      -3.112099     -7.748990      0.575322
  C      -3.286144     -3.674036      1.368085
  C      -3.015489     -3.274109      0.034386
  C      -2.407496     -2.044002     -0.141921
  C      -2.092083     -1.231621      0.966632
  C      -2.338516     -1.717579      2.250960
  C      -1.893230     -1.012536      3.488904
  O      -1.488399     -1.591472      4.471822
  C      -2.004834      0.543902      3.475066
  O      -2.472987      1.205967      2.600053
  Br     -1.304280      1.339237      5.131576
  N      -2.854744     -2.946597      2.434895
  C      -6.084756     -6.129443      4.126083
  C      -7.147281     -7.065177      4.249836
  C      -8.446832     -6.606823      4.132320
  C      -8.699330     -5.252755      3.872224
  C      -7.606121     -4.397525      3.683180
  C      -7.967652     -2.986769      3.335864
  O      -8.890019     -2.415540      3.874544
  C      -7.211962     -2.294074      2.175794
  O      -6.093866     -2.486427      1.830677
  Br     -8.371869     -0.958681      1.270918
  N      -6.340845     -4.826314      3.780676
  C      -2.148730     -5.181462      5.649369
  C      -1.275869     -5.787763      6.587949
  C      -1.734380     -5.970481      7.882655
  C      -3.024244     -5.557623      8.254710
  C      -3.805610     -4.912358      7.296153
  C      -5.136569     -4.369104      7.694228
  O      -5.927175     -4.972990      8.389537
  C      -5.388690     -2.876287      7.365522
  O      -4.577034     -2.022586      7.546441
  Br     -7.264062     -2.507520      6.909807
  N      -3.384294     -4.742549      6.039034
  H      -3.324842     -3.891027     -0.807940
  H      -2.195401     -1.680535     -1.148860
  H      -1.628996     -0.257999      0.828939
  H      -6.935066     -8.113085      4.458291
  H      -9.281106     -7.301516      4.244452
  H      -9.709058     -4.859393      3.777971
  H      -0.269564     -6.082957      6.291721
  H      -1.086234     -6.437297      8.626069
  H      -3.409138     -5.693564      9.263403
  N      -4.585110     -2.845112      4.498702
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.962266344595
  N      -3.994913     -4.721046      1.826859
  C      -4.183005     -5.943706      1.085478
  C      -2.940657     -6.856390      1.210484
  N      -2.613614     -7.187911      2.578533
  C      -3.458812     -8.130840      3.277609
  C      -4.129283     -7.541215      4.537085
  N      -4.779453     -6.289141      4.242676
  Mo     -3.998233     -4.326547      3.888133
  N      -2.027157     -4.936884      4.335894
  C      -1.005249     -5.471178      3.471972
  C      -1.278016     -6.943272      3.077426
  H      -0.006796     -5.402449      3.940355
  H      -0.967730     -4.844200      2.568323
  H      -1.134231     -7.577398      3.966966
  H      -0.501564     -7.246827      2.344130
  H      -4.833455     -8.280706      4.955447
  H      -3.359423     -7.373910      5.308329
  H      -4.247901     -8.462157      2.584092
  H      -2.896091     -9.039094      3.578070
  H      -4.391014     -5.749155      0.017869
  H      -5.062883     -6.462601      1.493016
  H      -2.079380     -6.326995      0.773576
  H      -3.110948     -7.761928      0.588726
  C      -3.290396     -3.673033      1.371797
  C      -3.016900     -3.265947      0.039413
  C      -2.411732     -2.033438     -0.129287
  C      -2.101317     -1.224997      0.985177
  C      -2.350972     -1.718607      2.266739
  C      -1.909745     -1.015410      3.508561
  O      -1.518948     -1.596180      4.496119
  C      -2.001718      0.538823      3.490388
  O      -2.471998      1.200605      2.619810
  Br     -1.266904      1.334838      5.130806
  N      -2.866051     -2.948472      2.443392
  C      -6.101891     -6.127664      4.109242
  C      -7.163291     -7.064319      4.225936
  C      -8.462565     -6.604611      4.102312
  C      -8.713670     -5.249513      3.843292
  C      -7.618033     -4.396875      3.653392
  C      -7.971868     -2.980421      3.315860
  O      -8.886230     -2.396172      3.899022
  C      -7.219980     -2.291035      2.140722
  O      -6.106292     -2.491867      1.782858
  Br     -8.378528     -0.948494      1.250747
  N      -6.355129     -4.828497      3.750350
  C      -2.128841     -5.176510      5.647350
  C      -1.244856     -5.767718      6.584465
  C      -1.690361     -5.938538      7.885441
  C      -2.979234     -5.531867      8.266674
  C      -3.774108     -4.905612      7.308377
  C      -5.107969     -4.374100      7.712857
  O      -5.882714     -4.970599      8.425615
  C      -5.388980     -2.901780      7.361348
  O      -4.601503     -2.054542      7.515620
  Br     -7.263782     -2.566042      6.914474
  N      -3.364119     -4.741728      6.045813
  H      -3.319933     -3.881284     -0.806858
  H      -2.196889     -1.664086     -1.134133
  H      -1.640441     -0.249505      0.853497
  H      -6.951893     -8.112656      4.434266
  H      -9.297754     -7.298983      4.208944
  H      -9.723366     -4.855515      3.748442
  H      -0.243199     -6.072215      6.281431
  H      -1.032480     -6.395007      8.626597
  H      -3.353728     -5.661409      9.280583
  N      -4.602284     -2.872704      4.503118
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.960399560347
  N      -3.995240     -4.724566      1.823666
  C      -4.180909     -5.946828      1.082012
  C      -2.943768     -6.862567      1.219759
  N      -2.626613     -7.182419      2.593724
  C      -3.473709     -8.127710      3.290139
  C      -4.145912     -7.539202      4.549363
  N      -4.796927     -6.287317      4.254008
  Mo     -3.994834     -4.342707      3.888780
  N      -2.020722     -4.936200      4.331828
  C      -1.003691     -5.475978      3.467283
  C      -1.286936     -6.949162      3.086610
  H      -0.003776     -5.408030      3.931600
  H      -0.967773     -4.856177      2.558871
  H      -1.144872     -7.576509      3.980824
  H      -0.516359     -7.263650      2.352950
  H      -4.848782     -8.279212      4.968871
  H      -3.376608     -7.368821      5.320140
  H      -4.262138     -8.456604      2.595140
  H      -2.912145     -9.036642      3.589257
  H      -4.378987     -5.754028      0.012355
  H      -5.065880     -6.461504      1.482951
  H      -2.078309     -6.339136      0.785460
  H      -3.111256     -7.772764      0.604980
  C      -3.296305     -3.670126      1.376218
  C      -3.021153     -3.256126      0.045852
  C      -2.419106     -2.021890     -0.116852
  C      -2.111377     -1.217560      1.001461
  C      -2.363954     -1.717947      2.280493
  C      -1.926373     -1.017557      3.525547
  O      -1.549145     -1.599979      4.516534
  C      -1.995534      0.536106      3.504268
  O      -2.461767      1.199590      2.639979
  Br     -1.224248      1.324270      5.129339
  N      -2.878347     -2.947892      2.452109
  C      -6.116851     -6.127099      4.098324
  C      -7.176680     -7.063577      4.215528
  C      -8.475708     -6.602793      4.087359
  C      -8.726487     -5.247939      3.824653
  C      -7.629628     -4.398283      3.629227
  C      -7.975402     -2.977845      3.297180
  O      -8.885475     -2.381221      3.920051
  C      -7.218935     -2.291931      2.107547
  O      -6.107433     -2.501762      1.739207
  Br     -8.367787     -0.940219      1.223640
  N      -6.368124     -4.832174      3.725128
  C      -2.110404     -5.170415      5.643693
  C      -1.215477     -5.748939      6.579319
  C      -1.650687     -5.914466      7.884727
  C      -2.941140     -5.515865      8.272631
  C      -3.747853     -4.903860      7.314654
  C      -5.092156     -4.391083      7.710542
  O      -5.867578     -5.012897      8.418505
  C      -5.388412     -2.916235      7.347291
  O      -4.584334     -2.012462      7.532156
  Br     -7.288256     -2.629683      6.869541
  N      -3.346097     -4.742036      6.050338
  H      -3.318917     -3.869885     -0.802735
  H      -2.202918     -1.646935     -1.119088
  H      -1.652630     -0.240720      0.873959
  H      -6.965791     -8.111485      4.426115
  H      -9.311070     -7.296114      4.193580
  H      -9.736708     -4.854470      3.729860
  H      -0.218397     -6.060824      6.270420
  H      -0.984067     -6.363176      8.623288
  H      -3.308817     -5.644689      9.288605
  N      -4.608728     -2.901306      4.510852
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.955583893088
  N      -4.001080     -4.725705      1.832898
  C      -4.189983     -5.944346      1.087367
  C      -2.954128     -6.859972      1.220108
  N      -2.634361     -7.180004      2.592395
  C      -3.482019     -8.124957      3.287195
  C      -4.150239     -7.538527      4.549921
  N      -4.799355     -6.283295      4.261256
  Mo     -3.993360     -4.345765      3.901406
  N      -2.014026     -4.938879      4.339009
  C      -1.001615     -5.481311      3.467188
  C      -1.291607     -6.952810      3.082198
  H       0.002069     -5.417911      3.927071
  H      -0.968760     -4.859757      2.559753
  H      -1.148607     -7.582504      3.973721
  H      -0.525711     -7.269196      2.345731
  H      -4.854429     -8.278085      4.967348
  H      -3.379774     -7.372947      5.320527
  H      -4.272809     -8.449629      2.592741
  H      -2.922694     -9.036676      3.582274
  H      -4.388512     -5.748318      0.019405
  H      -5.075252     -6.459570      1.486861
  H      -2.090382     -6.336206      0.784328
  H      -3.124583     -7.769390      0.604251
  C      -3.301798     -3.669979      1.387594
  C      -3.032876     -3.253365      0.058880
  C      -2.433085     -2.020651     -0.105795
  C      -2.118994     -1.218778      1.008716
  C      -2.365478     -1.718972      2.287084
  C      -1.923388     -1.018270      3.528191
  O      -1.542467     -1.599632      4.519855
  C      -2.004807      0.542777      3.509402
  O      -2.499715      1.212267      2.655889
  Br     -1.222356      1.329518      5.132989
  N      -2.880660     -2.949356      2.461559
  C      -6.119046     -6.122896      4.102001
  C      -7.179174     -7.059771      4.215493
  C      -8.477725     -6.600959      4.078883
  C      -8.727580     -5.249486      3.805192
  C      -7.631168     -4.397802      3.619830
  C      -7.969501     -2.984818      3.261217
  O      -8.852323     -2.419569      3.728655
  C      -7.222049     -2.292841      2.111453
  O      -6.113085     -2.497423      1.751653
  Br     -8.380088     -0.952381      1.200272
  N      -6.367964     -4.828580      3.726329
  C      -2.099593     -5.172713      5.652722
  C      -1.202269     -5.754159      6.586340
  C      -1.633610     -5.923047      7.890965
  C      -2.922850     -5.519769      8.282821
  C      -3.732802     -4.902744      7.327474
  C      -5.075509     -4.381582      7.727385
  O      -5.850006     -5.000664      8.437219
  C      -5.370756     -2.907468      7.362957
  O      -4.567922     -2.004115      7.545234
  Br     -7.261815     -2.605806      6.896955
  N      -3.333984     -4.743704      6.062376
  H      -3.335825     -3.865440     -0.786998
  H      -2.223431     -1.644341     -1.106707
  H      -1.661435     -0.242658      0.877744
  H      -6.969194     -8.107379      4.426491
  H      -9.313098     -7.295310      4.180827
  H      -9.737031     -4.859292      3.697906
  H      -0.205358     -6.062690      6.276365
  H      -0.964150     -6.373418      8.626871
  H      -3.286521     -5.647826      9.299771
  N      -4.598694     -2.908378      4.516609
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.963207828510
  N      -3.991346     -4.727869      1.825557
  C      -4.180521     -5.947749      1.081869
  C      -2.949348     -6.871639      1.223763
  N      -2.637109     -7.187045      2.599823
  C      -3.487674     -8.129542      3.294630
  C      -4.155606     -7.538394      4.555487
  N      -4.801838     -6.283350      4.260886
  Mo     -3.986663     -4.353907      3.891770
  N      -2.007096     -4.944931      4.333535
  C      -0.996045     -5.494066      3.464789
  C      -1.292127     -6.967464      3.088500
  H       0.007145     -5.431793      3.924779
  H      -0.960680     -4.876665      2.554298
  H      -1.155086     -7.594027      3.984267
  H      -0.526064     -7.293847      2.353066
  H      -4.862338     -8.274664      4.974267
  H      -3.386116     -7.371511      5.326602
  H      -4.279385     -8.452751      2.600095
  H      -2.931311     -9.042714      3.591432
  H      -4.373134     -5.752582      0.011851
  H      -5.071632     -6.457361      1.478817
  H      -2.079588     -6.354449      0.788030
  H      -3.122435     -7.783187      0.611645
  C      -3.293151     -3.671119      1.380093
  C      -3.019564     -3.252719      0.052495
  C      -2.422912     -2.016660     -0.108910
  C      -2.116353     -1.212198      1.008360
  C      -2.361997     -1.715847      2.285893
  C      -1.920871     -1.013975      3.525378
  O      -1.528167     -1.593409      4.515638
  C      -2.022792      0.556115      3.507461
  O      -2.567673      1.232724      2.666132
  Br     -1.211586      1.348990      5.121066
  N      -2.876308     -2.948478      2.457409
  C      -6.123606     -6.123069      4.089356
  C      -7.186659     -7.057704      4.199906
  C      -8.484324     -6.594820      4.064147
  C      -8.729942     -5.241499      3.797143
  C      -7.630290     -4.395917      3.604203
  C      -7.963743     -2.978008      3.260912
  O      -8.847705     -2.374288      3.846767
  C      -7.217237     -2.295511      2.091397
  O      -6.112451     -2.502267      1.724396
  Br     -8.375798     -0.943023      1.225857
  N      -6.368628     -4.831205      3.705708
  C      -2.095888     -5.172970      5.648370
  C      -1.196225     -5.744183      6.583451
  C      -1.625055     -5.906076      7.890339
  C      -2.913394     -5.510100      8.278092
  C      -3.727764     -4.905132      7.320507
  C      -5.068739     -4.398580      7.732281
  O      -5.818743     -5.009941      8.454934
  C      -5.393016     -2.909252      7.381074
  O      -4.639884     -2.035208      7.523486
  Br     -7.281290     -2.626974      6.948065
  N      -3.331012     -4.746110      6.053638
  H      -3.316622     -3.866522     -0.796901
  H      -2.209854     -1.640444     -1.110745
  H      -1.661273     -0.234016      0.879500
  H      -6.980105     -8.105445      4.412728
  H      -9.321768     -7.286668      4.166996
  H      -9.738010     -4.845651      3.695830
  H      -0.200310     -6.054746      6.269997
  H      -0.955457     -6.348485      8.629500
  H      -3.276255     -5.635397      9.295948
  N      -4.613984     -2.911936      4.513963
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.961799650009
  N      -4.004449     -4.723161      1.824918
  C      -4.186317     -5.942388      1.077196
  C      -2.952499     -6.858550      1.226462
  N      -2.644998     -7.165493      2.606673
  C      -3.491389     -8.116171      3.297209
  C      -4.163681     -7.533269      4.558143
  N      -4.816228     -6.280305      4.267937
  Mo     -4.001694     -4.353128      3.896303
  N      -2.022681     -4.921674      4.331531
  C      -1.009707     -5.467986      3.463425
  C      -1.301964     -6.942917      3.095214
  H      -0.007038     -5.398855      3.921750
  H      -0.978371     -4.856091      2.549571
  H      -1.162749     -7.563081      3.994805
  H      -0.535728     -7.269176      2.362347
  H      -4.865383     -8.275941      4.975310
  H      -3.395557     -7.363936      5.330227
  H      -4.278900     -8.440681      2.599159
  H      -2.929945     -9.026782      3.591336
  H      -4.373575     -5.745571      0.006322
  H      -5.076556     -6.456703      1.466767
  H      -2.083946     -6.338545      0.795089
  H      -3.114833     -7.774234      0.618298
  C      -3.310848     -3.664039      1.384043
  C      -3.033175     -3.244630      0.054233
  C      -2.427460     -2.011189     -0.103275
  C      -2.118694     -1.213691      1.019216
  C      -2.382305     -1.716229      2.296247
  C      -1.940386     -1.029267      3.546278
  O      -1.616092     -1.616054      4.550514
  C      -1.925144      0.497336      3.509562
  O      -2.320164      1.146260      2.634291
  Br     -1.122059      1.266914      5.119290
  N      -2.899922     -2.943355      2.461257
  C      -6.133227     -6.125379      4.088634
  C      -7.192625     -7.062690      4.205866
  C      -8.491393     -6.606049      4.064232
  C      -8.742370     -5.252952      3.792044
  C      -7.644640     -4.403774      3.597670
  C      -7.987987     -2.983415      3.262443
  O      -8.893942     -2.396432      3.852497
  C      -7.237272     -2.290020      2.084315
  O      -6.125040     -2.505335      1.710698
  Br     -8.390529     -0.934667      1.193745
  N      -6.383602     -4.835482      3.699441
  C      -2.095141     -5.147171      5.646076
  C      -1.184026     -5.705000      6.578586
  C      -1.601242     -5.864777      7.889557
  C      -2.891945     -5.481152      8.290760
  C      -3.716717     -4.894477      7.335008
  C      -5.065395     -4.412745      7.736298
  O      -5.818058     -5.031225      8.457081
  C      -5.402918     -2.984089      7.347131
  O      -4.633797     -2.075264      7.519226
  Br     -7.285158     -2.757047      6.868145
  N      -3.332129     -4.735112      6.064487
  H      -3.326493     -3.855856     -0.797928
  H      -2.205441     -1.632823     -1.104013
  H      -1.654909     -0.239101      0.896676
  H      -6.981683     -8.109134      4.424500
  H      -9.327118     -7.299891      4.169998
  H      -9.753235     -4.862777      3.691407
  H      -0.186164     -6.006939      6.265692
  H      -0.917569     -6.295231      8.622530
  H      -3.245966     -5.607127      9.312289
  N      -4.630235     -2.913517      4.518880
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.963447977243
  N      -3.991519     -4.729094      1.823560
  C      -4.181732     -5.947742      1.077316
  C      -2.956777     -6.876603      1.228508
  N      -2.654747     -7.182648      2.609417
  C      -3.507539     -8.129793      3.298159
  C      -4.173139     -7.544005      4.561988
  N      -4.817679     -6.286304      4.274456
  Mo     -3.983199     -4.363561      3.895309
  N      -2.005305     -4.941653      4.326952
  C      -1.000169     -5.501470      3.457181
  C      -1.306458     -6.975185      3.094612
  H       0.004893     -5.439362      3.912945
  H      -0.965856     -4.891592      2.542263
  H      -1.172343     -7.595026      3.995182
  H      -0.545238     -7.312774      2.361176
  H      -4.880137     -8.280903      4.979424
  H      -3.402220     -7.381069      5.332641
  H      -4.300259     -8.446551      2.601939
  H      -2.952568     -9.046055      3.588860
  H      -4.363216     -5.750576      0.005768
  H      -5.078775     -6.453376      1.464522
  H      -2.083292     -6.365005      0.795533
  H      -3.128670     -7.791941      0.622276
  C      -3.294846     -3.670233      1.381306
  C      -3.019375     -3.248924      0.054541
  C      -2.422224     -2.012016     -0.103228
  C      -2.118488     -1.210391      1.016494
  C      -2.369204     -1.717531      2.292716
  C      -1.939606     -1.019097      3.541728
  O      -1.566815     -1.609266      4.530659
  C      -2.046678      0.557651      3.549744
  O      -2.606880      1.253047      2.737855
  Br     -1.213118      1.328761      5.154247
  N      -2.882770     -2.949165      2.459066
  C      -6.132848     -6.122690      4.088552
  C      -7.196995     -7.053602      4.209406
  C      -8.492662     -6.589254      4.063540
  C      -8.734499     -5.236367      3.786447
  C      -7.633018     -4.394248      3.591477
  C      -7.963188     -2.973432      3.252530
  O      -8.865263     -2.382684      3.816806
  C      -7.200680     -2.289173      2.074081
  O      -6.092191     -2.512081      1.700444
  Br     -8.334882     -0.928464      1.176388
  N      -6.372973     -4.833694      3.693199
  C      -2.076914     -5.164188      5.644120
  C      -1.166040     -5.725623      6.575788
  C      -1.584075     -5.883784      7.888152
  C      -2.873936     -5.489601      8.288317
  C      -3.699913     -4.896276      7.332713
  C      -5.053945     -4.395157      7.734610
  O      -5.813893     -5.018644      8.463767
  C      -5.390263     -2.942304      7.341134
  O      -4.598713     -2.021604      7.497486
  Br     -7.302866     -2.692484      6.872599
  N      -3.312777     -4.744650      6.062323
  H      -3.313685     -3.860528     -0.795771
  H      -2.207342     -1.631973     -1.102823
  H      -1.664745     -0.230641      0.891347
  H      -6.992613     -8.099980      4.432267
  H      -9.332326     -7.277280      4.171001
  H      -9.742586     -4.839331      3.683411
  H      -0.169556     -6.030827      6.260146
  H      -0.902494     -6.316698      8.622942
  H      -3.229012     -5.609889      9.310447
  N      -4.599562     -2.932627      4.519662
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.963487946172
  N      -3.998625     -4.726567      1.830883
  C      -4.185860     -5.941702      1.080684
  C      -2.960108     -6.867079      1.234028
  N      -2.656863     -7.169432      2.615890
  C      -3.505179     -8.119878      3.302983
  C      -4.171206     -7.536991      4.568518
  N      -4.819283     -6.279954      4.280569
  Mo     -3.988463     -4.374941      3.902436
  N      -1.998503     -4.941008      4.338055
  C      -0.996053     -5.495874      3.465088
  C      -1.307246     -6.968176      3.098533
  H       0.010557     -5.439352      3.917096
  H      -0.966534     -4.883855      2.550938
  H      -1.175581     -7.588528      3.998870
  H      -0.548127     -7.308505      2.363869
  H      -4.876629     -8.275981      4.984567
  H      -3.402982     -7.371978      5.340725
  H      -4.297712     -8.436322      2.606743
  H      -2.948819     -9.035183      3.590428
  H      -4.366940     -5.741751      0.010137
  H      -5.082743     -6.448942      1.466048
  H      -2.087156     -6.356191      0.799942
  H      -3.131102     -7.783798      0.630466
  C      -3.309304     -3.662175      1.392391
  C      -3.037252     -3.231506      0.068344
  C      -2.443319     -1.994858     -0.087652
  C      -2.132930     -1.197896      1.031917
  C      -2.378640     -1.708942      2.306420
  C      -1.922678     -1.013268      3.540784
  O      -1.564971     -1.582803      4.551718
  C      -1.940580      0.541042      3.477495
  O      -2.462989      1.205487      2.620252
  Br     -1.064718      1.345860      5.061010
  N      -2.897547     -2.940337      2.473159
  C      -6.140284     -6.126808      4.077185
  C      -7.201881     -7.062873      4.184388
  C      -8.499751     -6.604688      4.033143
  C      -8.746140     -5.253856      3.756910
  C      -7.646127     -4.409257      3.565500
  C      -7.970531     -2.989571      3.220030
  O      -8.841438     -2.386461      3.778181
  C      -7.223819     -2.305002      2.059589
  O      -6.125187     -2.513287      1.692159
  Br     -8.379304     -0.935343      1.225607
  N      -6.384591     -4.842218      3.672851
  C      -2.077176     -5.159546      5.655049
  C      -1.161928     -5.711751      6.587763
  C      -1.576286     -5.874676      7.897630
  C      -2.867077     -5.497768      8.290592
  C      -3.698454     -4.911777      7.335029
  C      -5.048315     -4.433733      7.750757
  O      -5.778387     -5.061862      8.480821
  C      -5.418972     -2.928001      7.398880
  O      -4.702670     -2.019333      7.534053
  Br     -7.314220     -2.715324      6.970140
  N      -3.314396     -4.752266      6.065250
  H      -3.331061     -3.841128     -0.784964
  H      -2.231518     -1.613478     -1.087232
  H      -1.677120     -0.220534      0.905730
  H      -6.995886     -8.108316      4.407046
  H      -9.335943     -7.297989      4.134114
  H      -9.754363     -4.861599      3.648269
  H      -0.165288     -6.009844      6.267829
  H      -0.893685     -6.302207      8.633665
  H      -3.220727     -5.624892      9.309971
  N      -4.633793     -2.942459      4.532352
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.966721540717
  N      -3.996469     -4.731055      1.821637
  C      -4.185459     -5.947230      1.071535
  C      -2.966374     -6.881920      1.238340
  N      -2.675887     -7.171253      2.626944
  C      -3.528827     -8.119958      3.313180
  C      -4.190456     -7.532360      4.577836
  N      -4.834096     -6.273504      4.290251
  Mo     -3.983060     -4.380182      3.896940
  N      -1.998872     -4.934644      4.325669
  C      -1.000487     -5.505665      3.452852
  C      -1.322116     -6.980256      3.106286
  H       0.007937     -5.445339      3.901388
  H      -0.969056     -4.904366      2.531398
  H      -1.194801     -7.592579      4.013362
  H      -0.566798     -7.336195      2.373231
  H      -4.897795     -8.267493      4.997667
  H      -3.418539     -7.368589      5.346906
  H      -4.323001     -8.432594      2.616660
  H      -2.976494     -9.038694      3.601449
  H      -4.353955     -5.747796     -0.001794
  H      -5.090808     -6.448299      1.448025
  H      -2.086946     -6.378420      0.805792
  H      -3.137104     -7.803952      0.641331
  C      -3.305214     -3.665870      1.385312
  C      -3.026620     -3.237341      0.060086
  C      -2.427790     -2.000130     -0.090285
  C      -2.125956     -1.204529      1.035250
  C      -2.384005     -1.715610      2.309748
  C      -1.955145     -1.026464      3.564962
  O      -1.618204     -1.621608      4.563665
  C      -1.999647      0.537187      3.560596
  O      -2.518893      1.228259      2.739124
  Br     -1.115954      1.291431      5.143543
  N      -2.900786     -2.945965      2.467284
  C      -6.150895     -6.116624      4.073175
  C      -7.214779     -7.048679      4.187475
  C      -8.510248     -6.586265      4.028522
  C      -8.751068     -5.234299      3.747121
  C      -7.647235     -4.394470      3.552028
  C      -7.969995     -2.970827      3.215692
  O      -8.851357     -2.371841      3.792390
  C      -7.219289     -2.288780      2.034525
  O      -6.118151     -2.515899      1.652524
  Br     -8.362187     -0.922660      1.154096
  N      -6.388075     -4.834717      3.655653
  C      -2.056364     -5.143306      5.645117
  C      -1.130273     -5.679848      6.573941
  C      -1.531627     -5.826326      7.892115
  C      -2.820978     -5.451576      8.300497
  C      -3.665188     -4.887717      7.345751
  C      -5.019880     -4.430564      7.758362
  O      -5.740592     -5.051492      8.503741
  C      -5.407185     -3.006718      7.355292
  O      -4.674489     -2.082258      7.499332
  Br     -7.305315     -2.843777      6.890902
  N      -3.294076     -4.738547      6.069831
  H      -3.314993     -3.846479     -0.795272
  H      -2.207804     -1.616587     -1.088696
  H      -1.669406     -0.226192      0.915570
  H      -7.011616     -8.092991      4.420771
  H      -9.350525     -7.274556      4.132677
  H      -9.758595     -4.837390      3.639803
  H      -0.134584     -5.980973      6.251717
  H      -0.836859     -6.240456      8.624225
  H      -3.163244     -5.570194      9.326868
  N      -4.627851     -2.953239      4.519702
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13889.013599483029
  N      -3.998889     -4.728571      1.823183
  C      -4.184242     -5.941612      1.069180
  C      -2.968305     -6.874946      1.241894
  N      -2.682638     -7.160390      2.632131
  C      -3.531981     -8.117987      3.311601
  C      -4.192931     -7.540660      4.581977
  N      -4.841677     -6.281657      4.301763
  Mo     -3.983254     -4.396206      3.900312
  N      -1.990805     -4.937761      4.326191
  C      -0.998778     -5.509038      3.452534
  C      -1.327252     -6.980628      3.108353
  H       0.010879     -5.454494      3.897060
  H      -0.971051     -4.908276      2.531485
  H      -1.201593     -7.590716      4.016220
  H      -0.576975     -7.340844      2.376171
  H      -4.896950     -8.280225      5.000119
  H      -3.420731     -7.377202      5.350477
  H      -4.326789     -8.427029      2.614870
  H      -2.976795     -9.036603      3.591134
  H      -4.345185     -5.740447     -0.004622
  H      -5.091053     -6.441961      1.438382
  H      -2.088517     -6.374197      0.812104
  H      -3.137865     -7.797748      0.648360
  C      -3.316468     -3.655536      1.393120
  C      -3.040492     -3.215279      0.072096
  C      -2.448228     -1.974532     -0.073190
  C      -2.142884     -1.185300      1.053420
  C      -2.397175     -1.706715      2.323918
  C      -1.956908     -1.028840      3.574411
  O      -1.640230     -1.617851      4.581088
  C      -1.943209      0.526062      3.547309
  O      -2.445835      1.214313      2.728514
  Br     -1.005928      1.261197      5.110681
  N      -2.915224     -2.937641      2.480131
  C      -6.155905     -6.131649      4.069809
  C      -7.214159     -7.068293      4.185812
  C      -8.511304     -6.614803      4.016070
  C      -8.757456     -5.265946      3.727191
  C      -7.657536     -4.422653      3.532531
  C      -7.978626     -2.998748      3.196710
  O      -8.867108     -2.400046      3.776787
  C      -7.218564     -2.308582      2.028851
  O      -6.114390     -2.533912      1.639748
  Br     -8.359934     -0.922928      1.173266
  N      -6.396922     -4.855914      3.638884
  C      -2.050019     -5.147652      5.645949
  C      -1.118707     -5.683305      6.573108
  C      -1.518469     -5.836761      7.891105
  C      -2.809974     -5.458852      8.299552
  C      -3.659016     -4.891976      7.346361
  C      -5.021931     -4.405849      7.763827
  O      -5.760640     -5.054683      8.504391
  C      -5.413654     -2.926582      7.361357
  O      -4.667022     -1.988703      7.460959
  Br     -7.350533     -2.743033      6.914397
  N      -3.289402     -4.750453      6.069345
  H      -3.327434     -3.820909     -0.785525
  H      -2.233613     -1.584354     -1.068837
  H      -1.689222     -0.204327      0.937153
  H      -7.007007     -8.109365      4.428691
  H      -9.347384     -7.307419      4.120197
  H      -9.766474     -4.874882      3.614349
  H      -0.123130     -5.977325      6.246782
  H      -0.821977     -6.249080      8.623898
  H      -3.152037     -5.571311      9.326861
  N      -4.636893     -2.979611      4.539659
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.950469537353
  N      -3.996979     -4.726011      1.827254
  C      -4.174391     -5.934530      1.067614
  C      -2.958725     -6.859383      1.239862
  N      -2.676531     -7.145015      2.629767
  C      -3.523182     -8.114157      3.299903
  C      -4.190761     -7.554045      4.576554
  N      -4.849148     -6.296771      4.306170
  Mo     -3.990130     -4.403069      3.902669
  N      -1.985078     -4.937361      4.323528
  C      -0.996650     -5.500242      3.453238
  C      -1.323185     -6.968076      3.107406
  H       0.011503     -5.448730      3.896736
  H      -0.973138     -4.897849      2.534704
  H      -1.197882     -7.575373      4.015071
  H      -0.575053     -7.326495      2.379280
  H      -4.890348     -8.302524      4.987315
  H      -3.421665     -7.391818      5.348222
  H      -4.315814     -8.420023      2.600957
  H      -2.963249     -9.030754      3.568948
  H      -4.331575     -5.730390     -0.005306
  H      -5.075223     -6.440668      1.431186
  H      -2.083701     -6.355372      0.814581
  H      -3.124224     -7.779724      0.646275
  C      -3.325993     -3.645723      1.402619
  C      -3.050298     -3.198141      0.086820
  C      -2.458056     -1.957524     -0.056346
  C      -2.148016     -1.173723      1.067773
  C      -2.402455     -1.700125      2.333668
  C      -1.949750     -1.031152      3.571944
  O      -1.651515     -1.601330      4.593270
  C      -1.877873      0.506982      3.501523
  O      -2.357678      1.173505      2.669568
  Br     -0.906350      1.245467      5.051611
  N      -2.927091     -2.930941      2.493910
  C      -6.156311     -6.151648      4.072382
  C      -7.210076     -7.091161      4.199561
  C      -8.508760     -6.645263      4.030800
  C      -8.761175     -5.298466      3.737131
  C      -7.667425     -4.451719      3.539079
  C      -7.991769     -3.025968      3.204088
  O      -8.896663     -2.425653      3.779262
  C      -7.213575     -2.335094      2.042180
  O      -6.099887     -2.561661      1.648263
  Br     -8.350700     -0.929383      1.218526
  N      -6.401716     -4.878570      3.639969
  C      -2.053220     -5.152265      5.643924
  C      -1.119451     -5.693787      6.570221
  C      -1.524821     -5.869342      7.883415
  C      -2.823023     -5.495368      8.283763
  C      -3.672306     -4.911310      7.332997
  C      -5.050284     -4.394544      7.749936
  O      -5.818643     -5.074843      8.481812
  C      -5.441160     -2.820134      7.372099
  O      -4.683047     -1.849548      7.447909
  Br     -7.413161     -2.577364      6.943449
  N      -3.295635     -4.765531      6.059970
  H      -3.338117     -3.800951     -0.770997
  H      -2.245973     -1.563745     -1.048863
  H      -1.692770     -0.191335      0.953111
  H      -6.998803     -8.130433      4.446791
  H      -9.339873     -7.342011      4.140777
  H      -9.772099     -4.912271      3.625746
  H      -0.120784     -5.973203      6.241482
  H      -0.830404     -6.287698      8.617377
  H      -3.172292     -5.613967      9.306751
  N      -4.648276     -2.983912      4.550411
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.966403664352
  N      -3.995432     -4.734856      1.819923
  C      -4.174013     -5.947162      1.063115
  C      -2.958329     -6.878323      1.241708
  N      -2.682399     -7.156530      2.636277
  C      -3.533525     -8.116428      3.311350
  C      -4.198867     -7.543859      4.582742
  N      -4.850470     -6.285578      4.306180
  Mo     -3.991500     -4.396889      3.897368
  N      -1.993583     -4.930644      4.322667
  C      -0.998726     -5.504470      3.451417
  C      -1.326938     -6.978242      3.114986
  H       0.010740     -5.447389      3.896252
  H      -0.971803     -4.908562      2.526373
  H      -1.204982     -7.582333      4.027369
  H      -0.575382     -7.345866      2.385978
  H      -4.901763     -8.286737      4.996195
  H      -3.428919     -7.381376      5.353675
  H      -4.326192     -8.423607      2.611429
  H      -2.978339     -9.035491      3.589292
  H      -4.329456     -5.745683     -0.011163
  H      -5.079862     -6.452260      1.427785
  H      -2.076741     -6.376551      0.814975
  H      -3.124151     -7.803200      0.649808
  C      -3.320944     -3.655662      1.391842
  C      -3.044011     -3.214548      0.071944
  C      -2.452243     -1.972979     -0.071139
  C      -2.148682     -1.184685      1.057328
  C      -2.402309     -1.705731      2.328322
  C      -1.957965     -1.030233      3.581656
  O      -1.649438     -1.625328      4.593701
  C      -1.923154      0.523957      3.550254
  O      -2.441483      1.226298      2.728993
  Br     -0.967070      1.261421      5.112488
  N      -2.924066     -2.937860      2.478900
  C      -6.162683     -6.135555      4.069528
  C      -7.226326     -7.067382      4.194459
  C      -8.521914     -6.612280      4.021471
  C      -8.764978     -5.263676      3.726459
  C      -7.664149     -4.422808      3.528274
  C      -7.987671     -2.996631      3.189773
  O      -8.872102     -2.400595      3.752816
  C      -7.218124     -2.310678      2.022125
  O      -6.119121     -2.548659      1.647049
  Br     -8.342195     -0.919606      1.165699
  N      -6.399597     -4.860014      3.632666
  C      -2.052534     -5.138335      5.642840
  C      -1.118110     -5.667918      6.568560
  C      -1.517506     -5.826785      7.885001
  C      -2.809510     -5.456977      8.293213
  C      -3.659256     -4.892728      7.341769
  C      -5.013484     -4.417381      7.763129
  O      -5.735202     -5.064520      8.485499
  C      -5.404618     -2.931255      7.378340
  O      -4.673912     -2.022172      7.472912
  Br     -7.337987     -2.743651      6.942643
  N      -3.294056     -4.750057      6.064210
  H      -3.329810     -3.819574     -0.786848
  H      -2.237352     -1.580778     -1.066180
  H      -1.695709     -0.204402      0.941646
  H      -7.022933     -8.107443      4.445206
  H      -9.359914     -7.302381      4.130454
  H      -9.773088     -4.870509      3.612939
  H      -0.118699     -5.951818      6.242195
  H      -0.818908     -6.235719      8.616793
  H      -3.150809     -5.572933      9.320091
  N      -4.648144     -2.976624      4.526901
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.965816288517
  N      -3.992678     -4.734242      1.824579
  C      -4.178567     -5.945949      1.066637
  C      -2.965055     -6.883281      1.245665
  N      -2.688913     -7.159599      2.641184
  C      -3.546189     -8.113280      3.319147
  C      -4.207667     -7.532111      4.586384
  N      -4.852043     -6.271025      4.306412
  Mo     -3.985375     -4.392284      3.902346
  N      -1.992513     -4.927616      4.324969
  C      -0.998563     -5.507429      3.454284
  C      -1.332601     -6.982412      3.121396
  H       0.011084     -5.448837      3.898801
  H      -0.968353     -4.915108      2.527269
  H      -1.214332     -7.585128      4.035662
  H      -0.580222     -7.354940      2.394507
  H      -4.915326     -8.269177      5.002250
  H      -3.436901     -7.372451      5.357531
  H      -4.340497     -8.417560      2.619398
  H      -2.996415     -9.035742      3.599937
  H      -4.334324     -5.740379     -0.006854
  H      -5.088211     -6.447664      1.430067
  H      -2.081475     -6.384340      0.818104
  H      -3.132174     -7.809686      0.655422
  C      -3.311339     -3.663599      1.391897
  C      -3.032260     -3.228873      0.069445
  C      -2.433487     -1.992378     -0.077954
  C      -2.131208     -1.201475      1.048374
  C      -2.390657     -1.716382      2.318304
  C      -1.959792     -1.023853      3.567087
  O      -1.655187     -1.605504      4.585932
  C      -1.972065      0.532697      3.528515
  O      -2.517026      1.215225      2.707147
  Br     -1.036753      1.316189      5.077441
  N      -2.911843     -2.944201      2.473872
  C      -6.163932     -6.114389      4.069412
  C      -7.233503     -7.039990      4.192305
  C      -8.525998     -6.575909      4.019681
  C      -8.760235     -5.225882      3.721893
  C      -7.652738     -4.393094      3.522334
  C      -7.970026     -2.967499      3.175241
  O      -8.852462     -2.359506      3.755819
  C      -7.208889     -2.287415      2.016876
  O      -6.114170     -2.534548      1.642116
  Br     -8.328264     -0.895760      1.192065
  N      -6.393636     -4.837594      3.632800
  C      -2.043605     -5.128251      5.646907
  C      -1.105271     -5.650618      6.572911
  C      -1.497235     -5.796302      7.893117
  C      -2.790112     -5.439131      8.304872
  C      -3.645690     -4.891309      7.350663
  C      -5.009395     -4.484087      7.754207
  O      -5.717824     -5.125055      8.496591
  C      -5.432065     -3.076998      7.357054
  O      -4.731641     -2.095322      7.527737
  Br     -7.301120     -2.952390      6.912267
  N      -3.283486     -4.740891      6.073866
  H      -3.319316     -3.834157     -0.788409
  H      -2.213991     -1.605953     -1.074124
  H      -1.674642     -0.221621      0.932816
  H      -7.036827     -8.081594      4.443813
  H      -9.369429     -7.260145      4.129202
  H      -9.766039     -4.827377      3.607749
  H      -0.104871     -5.934226      6.248299
  H      -0.791975     -6.199265      8.621894
  H      -3.127164     -5.565611      9.330261
  N      -4.637923     -2.964950      4.514225
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.967911904003
  N      -3.993119     -4.731652      1.819363
  C      -4.179895     -5.940587      1.058215
  C      -2.972173     -6.884768      1.248225
  N      -2.704874     -7.153692      2.647061
  C      -3.558953     -8.114020      3.318499
  C      -4.214891     -7.539256      4.591258
  N      -4.860681     -6.277361      4.317699
  Mo     -3.986026     -4.403122      3.899860
  N      -1.989851     -4.925577      4.318814
  C      -1.002600     -5.514253      3.445087
  C      -1.345521     -6.989054      3.123969
  H       0.009929     -5.457462      3.883980
  H      -0.975178     -4.927289      2.514565
  H      -1.231385     -7.586259      4.042518
  H      -0.597965     -7.373612      2.398148
  H      -4.920620     -8.278366      5.006813
  H      -3.441327     -7.381273      5.359864
  H      -4.356451     -8.411953      2.619413
  H      -3.009069     -9.039107      3.590845
  H      -4.323532     -5.733087     -0.016992
  H      -5.098080     -6.436235      1.412230
  H      -2.083296     -6.393171      0.821948
  H      -3.141337     -7.813828      0.662947
  C      -3.316566     -3.654311      1.391846
  C      -3.034990     -3.211360      0.072104
  C      -2.438511     -1.971603     -0.067196
  C      -2.138759     -1.185704      1.064249
  C      -2.401412     -1.708261      2.332741
  C      -1.973410     -1.031634      3.591655
  O      -1.683712     -1.631123      4.601699
  C      -1.948907      0.526814      3.573733
  O      -2.472216      1.229918      2.771215
  Br     -0.968063      1.252698      5.114031
  N      -2.923999     -2.936957      2.479325
  C      -6.170758     -6.125322      4.065770
  C      -7.236305     -7.053935      4.194273
  C      -8.529710     -6.595400      4.015491
  C      -8.766297     -5.247053      3.712945
  C      -7.661233     -4.412418      3.511363
  C      -7.978969     -2.988283      3.170007
  O      -8.866511     -2.388797      3.740446
  C      -7.210690     -2.303909      2.000043
  O      -6.112758     -2.550945      1.617547
  Br     -8.329435     -0.912844      1.118486
  N      -6.401363     -4.853610      3.615554
  C      -2.034672     -5.124141      5.641690
  C      -1.088214     -5.637094      6.564287
  C      -1.473294     -5.779875      7.888038
  C      -2.765538     -5.422416      8.306446
  C      -3.630598     -4.882591      7.355148
  C      -4.997549     -4.446630      7.772253
  O      -5.713331     -5.092668      8.520419
  C      -5.419644     -3.023752      7.356434
  O      -4.698824     -2.075215      7.465748
  Br     -7.341288     -2.926929      6.899873
  N      -3.276557     -4.744204      6.072923
  H      -3.317633     -3.814029     -0.789844
  H      -2.216750     -1.579827     -1.061859
  H      -1.681892     -0.205908      0.953360
  H      -7.036163     -8.091838      4.457318
  H      -9.371101     -7.280810      4.128341
  H      -9.772939     -4.849851      3.598328
  H      -0.088894     -5.917186      6.234075
  H      -0.762597     -6.174140      8.616254
  H      -3.095854     -5.536953      9.337248
  N      -4.647601     -2.984152      4.523479
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.968173264238
  N      -3.993271     -4.732770      1.817009
  C      -4.175033     -5.939721      1.053021
  C      -2.969541     -6.881417      1.252799
  N      -2.710884     -7.142834      2.655372
  C      -3.564258     -8.108984      3.319695
  C      -4.219927     -7.540806      4.596063
  N      -4.867973     -6.277773      4.328352
  Mo     -3.986997     -4.415178      3.899528
  N      -1.982849     -4.923136      4.319259
  C      -0.999900     -5.516533      3.446813
  C      -1.350907     -6.989833      3.133093
  H       0.013437     -5.464688      3.882889
  H      -0.974174     -4.933241      2.514003
  H      -1.243989     -7.581301      4.056183
  H      -0.604894     -7.384118      2.411923
  H      -4.923754     -8.282949      5.009687
  H      -3.447010     -7.383253      5.365019
  H      -4.361906     -8.401943      2.618864
  H      -3.014797     -9.035635      3.585759
  H      -4.309314     -5.731926     -0.022967
  H      -5.094689     -6.435274      1.398943
  H      -2.078971     -6.392876      0.829393
  H      -3.135933     -7.813296      0.672695
  C      -3.325577     -3.648913      1.393589
  C      -3.045107     -3.197275      0.076136
  C      -2.450062     -1.957174     -0.060250
  C      -2.146188     -1.175964      1.072935
  C      -2.408410     -1.704010      2.340364
  C      -1.970525     -1.031242      3.598511
  O      -1.708130     -1.620133      4.624760
  C      -1.895257      0.521046      3.559636
  O      -2.428835      1.234824      2.764680
  Br     -0.850177      1.229533      5.074261
  N      -2.935558     -2.931644      2.484037
  C      -6.177613     -6.131299      4.060728
  C      -7.241346     -7.060744      4.191715
  C      -8.535943     -6.606604      4.007641
  C      -8.775088     -5.259853      3.700950
  C      -7.671041     -4.425242      3.495715
  C      -7.987182     -2.999106      3.159200
  O      -8.870210     -2.399157      3.727037
  C      -7.215168     -2.314027      1.989445
  O      -6.118732     -2.562191      1.601205
  Br     -8.328909     -0.904180      1.146743
  N      -6.409344     -4.864941      3.596109
  C      -2.028491     -5.116420      5.642432
  C      -1.076291     -5.621818      6.564272
  C      -1.458811     -5.768514      7.887475
  C      -2.753764     -5.420894      8.303894
  C      -3.624973     -4.891125      7.352298
  C      -4.994784     -4.468591      7.770786
  O      -5.686211     -5.106222      8.526336
  C      -5.449459     -3.028261      7.355836
  O      -4.759457     -2.066260      7.448278
  Br     -7.369299     -2.897233      6.930737
  N      -3.273449     -4.751274      6.070433
  H      -3.327932     -3.796456     -0.787891
  H      -2.231325     -1.561606     -1.053711
  H      -1.689193     -0.196918      0.963316
  H      -7.040323     -8.095292      4.466244
  H      -9.375319     -7.293607      4.122985
  H      -9.782567     -4.864611      3.585606
  H      -0.075360     -5.889915      6.232275
  H      -0.745177     -6.155299      8.616960
  H      -3.083239     -5.536656      9.334224
  N      -4.655042     -3.004481      4.530294
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.968571403926
  N      -3.992802     -4.733359      1.816720
  C      -4.174365     -5.937909      1.048821
  C      -2.973822     -6.883534      1.259890
  N      -2.726012     -7.132838      2.667655
  C      -3.580382     -8.102478      3.326649
  C      -4.231774     -7.537443      4.605689
  N      -4.879944     -6.272968      4.343769
  Mo     -3.988966     -4.423518      3.901465
  N      -1.981810     -4.913452      4.319320
  C      -1.003730     -5.516959      3.446028
  C      -1.364510     -6.990589      3.146103
  H       0.011888     -5.464871      3.877007
  H      -0.980213     -4.941786      2.507964
  H      -1.265852     -7.573307      4.075635
  H      -0.620542     -7.399718      2.430548
  H      -4.934730     -8.279986      5.019690
  H      -3.456837     -7.381694      5.372955
  H      -4.379711     -8.388839      2.625129
  H      -3.033346     -9.032400      3.586821
  H      -4.297717     -5.727686     -0.027775
  H      -5.099304     -6.430542      1.385108
  H      -2.079223     -6.400730      0.838175
  H      -3.139029     -7.820080      0.686904
  C      -3.333738     -3.643778      1.397065
  C      -3.054299     -3.185038      0.082229
  C      -2.460859     -1.943527     -0.048294
  C      -2.154222     -1.169604      1.087189
  C      -2.414951     -1.704420      2.351261
  C      -1.973637     -1.038480      3.608971
  O      -1.735003     -1.627805      4.640651
  C      -1.864381      0.505462      3.561375
  O      -2.411984      1.230341      2.782359
  Br     -0.758790      1.195264      5.040921
  N      -2.946651     -2.929292      2.489436
  C      -6.187846     -6.129291      4.059188
  C      -7.252741     -7.056650      4.194810
  C      -8.545937     -6.604800      3.995662
  C      -8.782492     -5.261943      3.672546
  C      -7.676814     -4.430054      3.463678
  C      -7.989472     -3.006101      3.113385
  O      -8.871771     -2.403540      3.686975
  C      -7.215219     -2.317497      1.961509
  O      -6.124460     -2.572022      1.578906
  Br     -8.316624     -0.892835      1.156669
  N      -6.416164     -4.869757      3.572939
  C      -2.018383     -5.100436      5.643178
  C      -1.056558     -5.593635      6.561100
  C      -1.430072     -5.737895      7.886871
  C      -2.725202     -5.398662      8.310661
  C      -3.606325     -4.880919      7.362025
  C      -4.978133     -4.476993      7.782696
  O      -5.667227     -5.148514      8.524409
  C      -5.445260     -3.059842      7.362624
  O      -4.762941     -2.089496      7.452058
  Br     -7.369006     -3.019480      6.919221
  N      -3.265184     -4.747221      6.076491
  H      -3.337293     -3.779400     -0.784091
  H      -2.244699     -1.542070     -1.038927
  H      -1.697168     -0.189952      0.982019
  H      -7.054142     -8.086317      4.487963
  H      -9.386708     -7.289734      4.114092
  H      -9.788995     -4.868223      3.548106
  H      -0.054594     -5.853573      6.225995
  H      -0.708240     -6.115322      8.613163
  H      -3.047040     -5.513462      9.343395
  N      -4.668441     -3.016030      4.528868
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.968900378639
  N      -3.988876     -4.726772      1.815022
  C      -4.178982     -5.930220      1.046290
  C      -2.984678     -6.887451      1.259981
  N      -2.738971     -7.137008      2.667969
  C      -3.597036     -8.105586      3.326453
  C      -4.240624     -7.539046      4.607836
  N      -4.882887     -6.272753      4.344485
  Mo     -3.985225     -4.417624      3.900085
  N      -1.980712     -4.910498      4.313072
  C      -1.007356     -5.523482      3.438815
  C      -1.375715     -6.997671      3.146958
  H       0.009516     -5.472181      3.867469
  H      -0.981556     -4.952876      2.498346
  H      -1.280925     -7.574892      4.079758
  H      -0.633235     -7.416027      2.434482
  H      -4.946263     -8.277791      5.023600
  H      -3.462442     -7.386634      5.373041
  H      -4.401414     -8.384103      2.627673
  H      -3.054480     -9.039915      3.580948
  H      -4.296079     -5.716850     -0.030527
  H      -5.111463     -6.414703      1.377992
  H      -2.085510     -6.412508      0.836253
  H      -3.156933     -7.824367      0.689263
  C      -3.318855     -3.645778      1.391958
  C      -3.031237     -3.190747      0.076954
  C      -2.432573     -1.951566     -0.053893
  C      -2.133571     -1.172994      1.082565
  C      -2.405732     -1.702604      2.346633
  C      -1.986886     -1.025194      3.611427
  O      -1.750730     -1.616866      4.641792
  C      -1.901642      0.532076      3.573442
  O      -2.442736      1.249312      2.792161
  Br     -0.814735      1.242487      5.058209
  N      -2.936211     -2.928807      2.483168
  C      -6.186002     -6.124211      4.064126
  C      -7.253358     -7.047621      4.208744
  C      -8.545148     -6.591720      4.013924
  C      -8.776855     -5.248759      3.686562
  C      -7.669094     -4.421179      3.472472
  C      -7.981002     -2.999873      3.120558
  O      -8.869340     -2.396448      3.685272
  C      -7.202491     -2.317111      1.957240
  O      -6.108699     -2.572343      1.574600
  Br     -8.299648     -0.902625      1.089957
  N      -6.409260     -4.864136      3.578111
  C      -2.013563     -5.095607      5.639518
  C      -1.046429     -5.584409      6.554205
  C      -1.414274     -5.724082      7.882616
  C      -2.710565     -5.394206      8.309565
  C      -3.598373     -4.883043      7.363341
  C      -4.976402     -4.504144      7.784318
  O      -5.655921     -5.165699      8.543779
  C      -5.463267     -3.106835      7.361365
  O      -4.800628     -2.118764      7.468125
  Br     -7.376591     -3.114846      6.906963
  N      -3.260777     -4.745473      6.076619
  H      -3.310965     -3.786479     -0.791205
  H      -2.207704     -1.555543     -1.046084
  H      -1.674101     -0.193202      0.978671
  H      -7.056879     -8.076793      4.506559
  H      -9.388307     -7.272843      4.138150
  H      -9.782102     -4.850627      3.565052
  H      -0.043518     -5.842925      6.215231
  H      -0.688081     -6.098199      8.606476
  H      -3.028791     -5.513732      9.342756
  N      -4.657511     -3.004112      4.524349
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.969258732986
  N      -3.991492     -4.724979      1.813830
  C      -4.178078     -5.926409      1.041597
  C      -2.985680     -6.882652      1.262179
  N      -2.745446     -7.126215      2.672928
  C      -3.601768     -8.100367      3.326582
  C      -4.243319     -7.539449      4.611232
  N      -4.889571     -6.273843      4.352130
  Mo     -3.989901     -4.423736      3.901499
  N      -1.978801     -4.902859      4.311836
  C      -1.009149     -5.518947      3.437691
  C      -1.381986     -6.991964      3.153436
  H       0.008440     -5.468555      3.863694
  H      -0.985290     -4.951913      2.494943
  H      -1.292389     -7.562001      4.090935
  H      -0.640765     -7.419272      2.446049
  H      -4.946406     -8.280943      5.027187
  H      -3.463937     -7.386447      5.375055
  H      -4.407438     -8.373726      2.627697
  H      -3.059089     -9.036209      3.573655
  H      -4.286809     -5.710834     -0.035487
  H      -5.112651     -6.410560      1.365279
  H      -2.085664     -6.409971      0.839894
  H      -3.155875     -7.821674      0.694930
  C      -3.326270     -3.641034      1.393725
  C      -3.037965     -3.180414      0.080992
  C      -2.439931     -1.939893     -0.044719
  C      -2.138947     -1.166135      1.094220
  C      -2.413221     -1.700582      2.355915
  C      -1.986283     -1.037104      3.619939
  O      -1.764431     -1.637583      4.647749
  C      -1.861158      0.512743      3.579650
  O      -2.415697      1.247439      2.821281
  Br     -0.699121      1.176620      5.024246
  N      -2.947290     -2.925497      2.487314
  C      -6.190878     -6.130153      4.062676
  C      -7.257425     -7.054337      4.213238
  C      -8.549583     -6.602025      4.012677
  C      -8.782491     -5.260757      3.677419
  C      -7.675690     -4.432719      3.460385
  C      -7.989226     -3.011018      3.109779
  O      -8.879321     -2.408473      3.672261
  C      -7.209153     -2.325992      1.952340
  O      -6.114644     -2.581929      1.567414
  Br     -8.303552     -0.899613      1.105471
  N      -6.414739     -4.873737      3.567142
  C      -2.009673     -5.086079      5.639092
  C      -1.036156     -5.565740      6.551620
  C      -1.400234     -5.704274      7.881896
  C      -2.698538     -5.382993      8.311205
  C      -3.593239     -4.883749      7.364944
  C      -4.976366     -4.509707      7.785405
  O      -5.651157     -5.162804      8.551617
  C      -5.480385     -3.120071      7.344184
  O      -4.829234     -2.125765      7.447220
  Br     -7.395041     -3.118765      6.872333
  N      -3.259409     -4.748520      6.076945
  H      -3.316277     -3.773354     -0.790081
  H      -2.214107     -1.540981     -1.035617
  H      -1.674786     -0.188689      0.993183
  H      -7.060272     -8.080402      4.522102
  H      -9.392056     -7.283751      4.140711
  H      -9.788233     -4.864152      3.553744
  H      -0.031154     -5.813079      6.211198
  H      -0.669139     -6.068160      8.605835
  H      -3.013200     -5.499205      9.346751
  N      -4.663662     -3.013272      4.527444
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.969493447246
  N      -3.990892     -4.722279      1.812668
  C      -4.177283     -5.921369      1.036864
  C      -2.991065     -6.881735      1.268047
  N      -2.761112     -7.116537      2.682299
  C      -3.618446     -8.094964      3.329954
  C      -4.253149     -7.538837      4.620126
  N      -4.900326     -6.272211      4.364047
  Mo     -3.992151     -4.430391      3.902041
  N      -1.974034     -4.894065      4.307822
  C      -1.011959     -5.521912      3.434108
  C      -1.397058     -6.993426      3.164719
  H       0.007872     -5.476791      3.854611
  H      -0.988849     -4.962165      2.487041
  H      -1.317791     -7.550264      4.110580
  H      -0.659193     -7.439433      2.466388
  H      -4.953843     -8.281150      5.037817
  H      -3.470911     -7.386018      5.380743
  H      -4.428088     -8.357048      2.632168
  H      -3.079342     -9.035200      3.565333
  H      -4.271744     -5.704053     -0.040632
  H      -5.117294     -6.400936      1.348967
  H      -2.087127     -6.416617      0.847182
  H      -3.162672     -7.823763      0.707416
  C      -3.325173     -3.638566      1.393886
  C      -3.031159     -3.173714      0.083312
  C      -2.429678     -1.936808     -0.040342
  C      -2.129510     -1.166091      1.099814
  C      -2.413847     -1.697747      2.360522
  C      -1.993703     -1.025250      3.625823
  O      -1.828620     -1.596309      4.682693
  C      -1.829798      0.521978      3.564960
  O      -2.388600      1.261795      2.815056
  Br     -0.628611      1.188892      4.986409
  N      -2.952568     -2.921633      2.489086
  C      -6.199378     -6.130451      4.062568
  C      -7.268520     -7.049990      4.226365
  C      -8.559349     -6.598388      4.019236
  C      -8.787939     -5.260394      3.668289
  C      -7.679267     -4.437047      3.444124
  C      -7.990498     -3.016514      3.089341
  O      -8.882065     -2.409854      3.642570
  C      -7.201994     -2.336863      1.937013
  O      -6.108766     -2.596649      1.554984
  Br     -8.280314     -0.891218      1.121802
  N      -6.417606     -4.879417      3.552773
  C      -2.001178     -5.073667      5.636184
  C      -1.016511     -5.538696      6.544771
  C      -1.372949     -5.683592      7.875198
  C      -2.674956     -5.383102      8.306990
  C      -3.580460     -4.896585      7.364662
  C      -4.969461     -4.549075      7.789551
  O      -5.625473     -5.222164      8.552794
  C      -5.509427     -3.155756      7.351414
  O      -4.896725     -2.144866      7.457074
  Br     -7.419272     -3.206278      6.858997
  N      -3.253816     -4.755556      6.075253
  H      -3.307476     -3.763273     -0.789875
  H      -2.201494     -1.538444     -1.030198
  H      -1.662094     -0.190955      1.000370
  H      -7.074431     -8.070909      4.553201
  H      -9.403187     -7.276223      4.156708
  H      -9.792328     -4.861719      3.541174
  H      -0.008564     -5.764617      6.200697
  H      -0.634179     -6.035133      8.597279
  H      -2.984387     -5.504894      9.342988
  N      -4.660613     -3.022327      4.525793
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.969770784972
  N      -3.993535     -4.712070      1.812622
  C      -4.180215     -5.910784      1.035567
  C      -3.000139     -6.875475      1.275495
  N      -2.775809     -7.101299      2.693059
  C      -3.630932     -8.084666      3.338354
  C      -4.259338     -7.532036      4.632477
  N      -4.910679     -6.267662      4.376193
  Mo     -3.998385     -4.430505      3.902813
  N      -1.973372     -4.875288      4.304514
  C      -1.017987     -5.511709      3.429985
  C      -1.410993     -6.983227      3.175672
  H       0.004008     -5.467581      3.844927
  H      -0.997678     -4.959619      2.478271
  H      -1.338406     -7.526571      4.129686
  H      -0.675954     -7.445136      2.485024
  H      -4.956646     -8.275493      5.054322
  H      -3.474062     -7.375976      5.389104
  H      -4.444873     -8.338999      2.643034
  H      -3.092560     -9.027446      3.563123
  H      -4.264646     -5.692137     -0.042376
  H      -5.125053     -6.385083      1.339861
  H      -2.093089     -6.417787      0.853875
  H      -3.173664     -7.820837      0.721419
  C      -3.327942     -3.628551      1.395126
  C      -3.028044     -3.159768      0.087562
  C      -2.425901     -1.921732     -0.030435
  C      -2.126451     -1.154749      1.111678
  C      -2.416249     -1.690990      2.368831
  C      -1.991695     -1.029865      3.632318
  O      -1.845407     -1.605795      4.689192
  C      -1.770353      0.501858      3.557429
  O      -2.350645      1.266273      2.842555
  Br     -0.457276      1.099971      4.904576
  N      -2.960310     -2.911680      2.492512
  C      -6.207507     -6.130288      4.064656
  C      -7.276906     -7.047733      4.241096
  C      -8.567733     -6.598586      4.028734
  C      -8.795558     -5.264466      3.662220
  C      -7.686972     -4.443356      3.430279
  C      -7.999146     -3.027675      3.063303
  O      -8.897169     -2.422913      3.606437
  C      -7.204943     -2.349126      1.909628
  O      -6.111126     -2.608190      1.532004
  Br     -8.274456     -0.899073      1.069809
  N      -6.424756     -4.884301      3.541922
  C      -1.997961     -5.052344      5.633789
  C      -1.002084     -5.500163      6.538732
  C      -1.349604     -5.649383      7.870726
  C      -2.654581     -5.370463      8.305920
  C      -3.572287     -4.900145      7.367131
  C      -4.966106     -4.590683      7.796679
  O      -5.597543     -5.278135      8.568442
  C      -5.549162     -3.219935      7.354177
  O      -4.974637     -2.186023      7.469957
  Br     -7.449093     -3.349322      6.845130
  N      -3.254116     -4.752584      6.075878
  H      -3.300821     -3.746148     -0.788908
  H      -2.194978     -1.521624     -1.018555
  H      -1.654436     -0.180937      1.016141
  H      -7.083092     -8.063790      4.583056
  H      -9.411733     -7.274223      4.175633
  H      -9.799809     -4.866476      3.531320
  H       0.007722     -5.709143      6.189548
  H      -0.602406     -5.988824      8.590325
  H      -2.958360     -5.500064      9.342054
  N      -4.676760     -3.020704      4.525986
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.969955269748
  N      -3.995092     -4.710630      1.810337
  C      -4.182289     -5.908894      1.031794
  C      -3.007481     -6.879015      1.277145
  N      -2.787470     -7.098912      2.696797
  C      -3.643591     -8.082440      3.342414
  C      -4.265186     -7.527963      4.638583
  N      -4.918913     -6.265034      4.380759
  Mo     -4.001148     -4.435777      3.901777
  N      -1.968954     -4.867446      4.296809
  C      -1.020246     -5.513513      3.420856
  C      -1.421067     -6.984947      3.179323
  H       0.004064     -5.470919      3.830863
  H      -1.000931     -4.967156      2.465619
  H      -1.353438     -7.517601      4.139740
  H      -0.689866     -7.461426      2.494379
  H      -4.960387     -8.269784      5.066892
  H      -3.475654     -7.368679      5.389871
  H      -4.461964     -8.329944      2.649680
  H      -3.108216     -9.028707      3.560650
  H      -4.258682     -5.688836     -0.046509
  H      -5.131706     -6.378772      1.329939
  H      -2.097433     -6.426835      0.854994
  H      -3.183735     -7.826050      0.726245
  C      -3.324863     -3.627744      1.395689
  C      -3.016105     -3.159262      0.090303
  C      -2.411093     -1.920628     -0.021232
  C      -2.118807     -1.154373      1.124549
  C      -2.416068     -1.692738      2.378615
  C      -2.011644     -1.029290      3.648432
  O      -1.883033     -1.612472      4.702678
  C      -1.774986      0.506504      3.579924
  O      -2.364128      1.279160      2.889576
  Br     -0.409484      1.081971      4.883500
  N      -2.962707     -2.912998      2.496000
  C      -6.215494     -6.128236      4.064958
  C      -7.287175     -7.041018      4.254333
  C      -8.576684     -6.589385      4.038728
  C      -8.800010     -5.258523      3.656754
  C      -7.689424     -4.442448      3.416285
  C      -7.999004     -3.029540      3.036879
  O      -8.899129     -2.419699      3.576091
  C      -7.202594     -2.356757      1.891614
  O      -6.109974     -2.621277      1.515972
  Br     -8.262447     -0.899849      1.057277
  N      -6.428003     -4.886049      3.532655
  C      -1.988825     -5.045163      5.626353
  C      -0.984035     -5.479542      6.527496
  C      -1.324106     -5.626110      7.862810
  C      -2.630818     -5.357040      8.304430
  C      -3.558797     -4.900069      7.368320
  C      -4.957680     -4.602065      7.806146
  O      -5.576109     -5.279297      8.600391
  C      -5.565902     -3.268843      7.341737
  O      -5.011790     -2.221625      7.471007
  Br     -7.455810     -3.435048      6.800597
  N      -3.247193     -4.754086      6.073587
  H      -3.283326     -3.744591     -0.789361
  H      -2.174514     -1.519377     -1.007771
  H      -1.646991     -0.178312      1.034491
  H      -7.095781     -8.053759      4.607756
  H      -9.423287     -7.259893      4.195551
  H      -9.802782     -4.857748      3.522803
  H       0.027233     -5.680272      6.173540
  H      -0.569608     -5.954228      8.580386
  H      -2.928334     -5.483902      9.344146
  N      -4.681704     -3.024327      4.518666
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970134587236
  N      -3.998098     -4.706535      1.809856
  C      -4.182246     -5.905858      1.032248
  C      -3.008137     -6.875454      1.281435
  N      -2.790904     -7.094201      2.701701
  C      -3.646102     -8.078857      3.346015
  C      -4.268499     -7.524366      4.641659
  N      -4.923718     -6.262098      4.382342
  Mo     -4.004769     -4.437939      3.902951
  N      -1.970149     -4.861036      4.297723
  C      -1.023106     -5.509686      3.421490
  C      -1.424938     -6.981311      3.184487
  H       0.001775     -5.467790      3.829573
  H      -1.004791     -4.964980      2.465402
  H      -1.358223     -7.510677      4.147036
  H      -0.694695     -7.461100      2.501344
  H      -4.961812     -8.266683      5.071877
  H      -3.478990     -7.362035      5.392005
  H      -4.463850     -8.326185      2.652412
  H      -3.110231     -9.024837      3.563938
  H      -4.256023     -5.687376     -0.046648
  H      -5.132604     -6.375311      1.328800
  H      -2.096727     -6.424256      0.861151
  H      -3.183156     -7.822808      0.731134
  C      -3.327675     -3.623419      1.395605
  C      -3.015715     -3.153959      0.090930
  C      -2.408467     -1.917371     -0.021228
  C      -2.114783     -1.153223      1.123474
  C      -2.414787     -1.690767      2.377537
  C      -2.004781     -1.028379      3.644188
  O      -1.899563     -1.597033      4.708975
  C      -1.748067      0.502410      3.567088
  O      -2.344674      1.282843      2.891901
  Br     -0.350914      1.066138      4.844351
  N      -2.965266     -2.908023      2.495632
  C      -6.221396     -6.126732      4.063471
  C      -7.292285     -7.038920      4.256279
  C      -8.581895     -6.589843      4.036194
  C      -8.805208     -5.260415      3.649990
  C      -7.694774     -4.444075      3.408811
  C      -8.004950     -3.030472      3.031336
  O      -8.907254     -2.421309      3.567439
  C      -7.205896     -2.357362      1.884751
  O      -6.112501     -2.623098      1.506848
  Br     -8.263591     -0.895805      1.045149
  N      -6.433543     -4.887099      3.526144
  C      -1.988914     -5.040317      5.626645
  C      -0.980103     -5.468269      6.526850
  C      -1.316514     -5.617046      7.862302
  C      -2.624373     -5.357506      8.305032
  C      -3.555764     -4.906745      7.370154
  C      -4.954323     -4.623090      7.812071
  O      -5.558119     -5.306937      8.613965
  C      -5.580578     -3.291890      7.352900
  O      -5.042349     -2.236443      7.483088
  Br     -7.464630     -3.489163      6.815032
  N      -3.247733     -4.756388      6.075351
  H      -3.280960     -3.738622     -0.789289
  H      -2.169212     -1.518010     -1.008391
  H      -1.639653     -0.180211      1.032652
  H      -7.100161     -8.049847      4.613931
  H      -9.428323     -7.260111      4.195030
  H      -9.807852     -4.860363      3.514073
  H       0.031324     -5.662120      6.171192
  H      -0.559025     -5.938843      8.578980
  H      -2.920357     -5.487375      9.344458
  N      -4.686804     -3.032643      4.520792
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970269226063
  N      -4.002621     -4.695542      1.812410
  C      -4.184114     -5.898013      1.038353
  C      -3.007517     -6.865010      1.282745
  N      -2.786610     -7.092398      2.700267
  C      -3.640643     -8.077666      3.345299
  C      -4.269999     -7.524427      4.638508
  N      -4.927673     -6.264386      4.373910
  Mo     -4.016548     -4.428461      3.906369
  N      -1.977102     -4.845774      4.299093
  C      -1.029193     -5.491330      3.420997
  C      -1.423040     -6.966056      3.185117
  H      -0.003773     -5.446483      3.827398
  H      -1.013682     -4.946165      2.465472
  H      -1.352822     -7.492459      4.149210
  H      -0.689140     -7.442244      2.503763
  H      -4.961339     -8.268627      5.068256
  H      -3.483511     -7.357573      5.391007
  H      -4.455955     -8.328021      2.649676
  H      -3.101820     -9.021396      3.565029
  H      -4.263849     -5.681745     -0.040879
  H      -5.131796     -6.369445      1.340817
  H      -2.096796     -6.411595      0.862796
  H      -3.182722     -7.809601      0.728085
  C      -3.324841     -3.619750      1.396040
  C      -3.001428     -3.157160      0.091292
  C      -2.388512     -1.924656     -0.026308
  C      -2.098785     -1.155368      1.114587
  C      -2.406899     -1.685670      2.370252
  C      -1.998005     -1.012456      3.633026
  O      -1.916714     -1.556232      4.714207
  C      -1.713815      0.509784      3.533743
  O      -2.322457      1.295741      2.874134
  Br     -0.262634      1.058055      4.761127
  N      -2.961458     -2.900840      2.492935
  C      -6.225128     -6.126348      4.071792
  C      -7.295541     -7.035155      4.276378
  C      -8.585283     -6.587927      4.055674
  C      -8.808610     -5.262106      3.658109
  C      -7.699370     -4.444946      3.412793
  C      -8.015408     -3.035022      3.024468
  O      -8.930049     -2.430488      3.543555
  C      -7.206389     -2.362795      1.879796
  O      -6.108747     -2.624026      1.516576
  Br     -8.254354     -0.897207      1.039613
  N      -6.437772     -4.885746      3.537456
  C      -2.000892     -5.035717      5.626976
  C      -0.988885     -5.462812      6.525612
  C      -1.323602     -5.625536      7.858591
  C      -2.634640     -5.381367      8.299905
  C      -3.567222     -4.926553      7.368837
  C      -4.962742     -4.655587      7.819859
  O      -5.544100     -5.335994      8.639640
  C      -5.609492     -3.320484      7.373213
  O      -5.089150     -2.262466      7.522008
  Br     -7.486129     -3.554911      6.817834
  N      -3.260612     -4.760990      6.075466
  H      -3.262820     -3.744804     -0.787793
  H      -2.142906     -1.533149     -1.015341
  H      -1.621589     -0.184234      1.020440
  H      -7.101682     -8.044372      4.637246
  H      -9.431612     -7.256125      4.222561
  H      -9.811312     -4.863983      3.518300
  H       0.024019     -5.644171      6.167815
  H      -0.563937     -5.946190      8.573402
  H      -2.932371     -5.523658      9.336256
  N      -4.696259     -3.021394      4.525846
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970413537259
  N      -4.006878     -4.695031      1.810010
  C      -4.184820     -5.898961      1.037362
  C      -3.008686     -6.865103      1.286998
  N      -2.790461     -7.088328      2.706050
  C      -3.641968     -8.074225      3.351725
  C      -4.273583     -7.518914      4.642667
  N      -4.933344     -6.260699      4.374796
  Mo     -4.020605     -4.437181      3.905197
  N      -1.975473     -4.837829      4.297370
  C      -1.030392     -5.487965      3.418033
  C      -1.425810     -6.963637      3.188602
  H      -0.003141     -5.442895      3.820507
  H      -1.018176     -4.945678      2.460767
  H      -1.354898     -7.487374      4.154380
  H      -0.693349     -7.443508      2.507379
  H      -4.963145     -8.262877      5.075322
  H      -3.487358     -7.347235      5.394208
  H      -4.455124     -8.329450      2.655059
  H      -3.100899     -9.015776      3.575842
  H      -4.263362     -5.685245     -0.042695
  H      -5.133201     -6.370571      1.339345
  H      -2.096591     -6.412594      0.868318
  H      -3.182322     -7.811127      0.733739
  C      -3.327919     -3.615896      1.398453
  C      -2.996606     -3.153962      0.095239
  C      -2.383669     -1.920533     -0.019369
  C      -2.100927     -1.149859      1.123925
  C      -2.412053     -1.681781      2.379203
  C      -2.007912     -1.005853      3.644040
  O      -1.946912     -1.542214      4.730682
  C      -1.692524      0.508650      3.539770
  O      -2.312769      1.311863      2.913743
  Br     -0.176407      1.017725      4.705700
  N      -2.968435     -2.896565      2.498568
  C      -6.235306     -6.125183      4.067794
  C      -7.304489     -7.032880      4.277756
  C      -8.594539     -6.587859      4.050651
  C      -8.818530     -5.264834      3.645369
  C      -7.709270     -4.448344      3.396799
  C      -8.023614     -3.038351      3.003860
  O      -8.938705     -2.434169      3.520156
  C      -7.212725     -2.367892      1.856664
  O      -6.117206     -2.634138      1.490874
  Br     -8.254135     -0.897871      1.014576
  N      -6.448485     -4.889613      3.522902
  C      -1.996820     -5.030873      5.623463
  C      -0.980118     -5.454492      6.518898
  C      -1.309805     -5.619286      7.852645
  C      -2.620836     -5.378804      8.298165
  C      -3.558728     -4.927691      7.370107
  C      -4.950687     -4.660974      7.833361
  O      -5.512067     -5.346514      8.667808
  C      -5.619793     -3.340269      7.384088
  O      -5.112819     -2.274015      7.529235
  Br     -7.493317     -3.581121      6.845900
  N      -3.257339     -4.762239      6.075153
  H      -3.252059     -3.742496     -0.785170
  H      -2.135036     -1.528743     -1.007262
  H      -1.627262     -0.176041      1.032309
  H      -7.109889     -8.038742      4.646972
  H      -9.440824     -7.254983      4.221127
  H      -9.821479     -4.868077      3.501820
  H       0.031446     -5.634818      6.157014
  H      -0.546457     -5.937158      8.565236
  H      -2.915776     -5.521471      9.335162
  N      -4.716013     -3.038659      4.527253
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970539061900
  N      -4.012500     -4.694110      1.811060
  C      -4.186446     -5.898548      1.038467
  C      -3.006504     -6.859837      1.287386
  N      -2.786811     -7.083965      2.706232
  C      -3.635829     -8.071321      3.352298
  C      -4.274132     -7.516559      4.640285
  N      -4.935658     -6.259907      4.370186
  Mo     -4.027028     -4.438603      3.908066
  N      -1.977551     -4.830322      4.298645
  C      -1.031621     -5.477311      3.418418
  C      -1.422032     -6.953640      3.188323
  H      -0.004217     -5.428620      3.820038
  H      -1.022219     -4.934343      2.461521
  H      -1.347896     -7.478778      4.152959
  H      -0.687706     -7.429303      2.506092
  H      -4.963634     -8.261771      5.070955
  H      -3.490530     -7.343070      5.394408
  H      -4.444701     -8.333713      2.653429
  H      -3.091113     -9.009393      3.582463
  H      -4.268100     -5.685585     -0.041427
  H      -5.131970     -6.374400      1.341820
  H      -2.096585     -6.403252      0.869329
  H      -3.176467     -7.805628      0.732169
  C      -3.332030     -3.615215      1.402500
  C      -2.996456     -3.155854      0.100219
  C      -2.385370     -1.920981     -0.013328
  C      -2.103330     -1.150930      1.129383
  C      -2.414066     -1.683583      2.383432
  C      -2.004634     -1.012036      3.644440
  O      -1.952073     -1.548943      4.730637
  C      -1.673587      0.497833      3.537585
  O      -2.307185      1.312772      2.941139
  Br     -0.109762      0.982509      4.649061
  N      -2.973461     -2.896346      2.502985
  C      -6.240314     -6.124950      4.067895
  C      -7.308947     -7.032566      4.281722
  C      -8.599057     -6.589053      4.050372
  C      -8.823780     -5.267536      3.640002
  C      -7.714962     -4.449620      3.392761
  C      -8.030627     -3.039998      2.996123
  O      -8.948840     -2.436653      3.511069
  C      -7.220663     -2.366919      1.859332
  O      -6.123900     -2.636064      1.491197
  Br     -8.262421     -0.896684      1.014576
  N      -6.454662     -4.890289      3.522131
  C      -1.997736     -5.028845      5.623740
  C      -0.980258     -5.453631      6.517497
  C      -1.309832     -5.620019      7.851730
  C      -2.620887     -5.380751      8.299427
  C      -3.559922     -4.929102      7.372163
  C      -4.950335     -4.659190      7.839153
  O      -5.507103     -5.326259      8.691030
  C      -5.623163     -3.350958      7.378068
  O      -5.120546     -2.282927      7.535172
  Br     -7.490311     -3.604603      6.814918
  N      -3.258502     -4.762775      6.077226
  H      -3.249494     -3.745878     -0.779694
  H      -2.135186     -1.529542     -1.000112
  H      -1.628524     -0.177245      1.038202
  H      -7.113679     -8.036925      4.655390
  H      -9.445447     -7.256517      4.221037
  H      -9.826949     -4.872921      3.491756
  H       0.031527     -5.633089      6.155386
  H      -0.545482     -5.937655      8.563442
  H      -2.915096     -5.522646      9.337337
  N      -4.724100     -3.044667      4.530394
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970627608749
  N      -4.015185     -4.691424      1.811816
  C      -4.188176     -5.896086      1.039660
  C      -3.005157     -6.854371      1.286615
  N      -2.783415     -7.079894      2.704910
  C      -3.629476     -8.070398      3.349760
  C      -4.274869     -7.519278      4.636204
  N      -4.936608     -6.262902      4.366073
  Mo     -4.032164     -4.436184      3.909533
  N      -1.981764     -4.823076      4.299642
  C      -1.034577     -5.466160      3.418174
  C      -1.418982     -6.943576      3.186698
  H      -0.007041     -5.412923      3.818785
  H      -1.028502     -4.922865      2.461443
  H      -1.341760     -7.470900      4.149826
  H      -0.681852     -7.413461      2.503226
  H      -4.965386     -8.266862      5.061228
  H      -3.494835     -7.347300      5.394706
  H      -4.434368     -8.339012      2.648609
  H      -3.080469     -9.005033      3.584154
  H      -4.273422     -5.683572     -0.040051
  H      -5.131518     -6.374639      1.345138
  H      -2.097041     -6.395074      0.867923
  H      -3.173327     -7.800039      0.730607
  C      -3.332967     -3.614507      1.403919
  C      -2.993453     -3.157904      0.101689
  C      -2.381874     -1.923374     -0.013485
  C      -2.101176     -1.152021      1.128375
  C      -2.415098     -1.682546      2.382923
  C      -2.003635     -1.011161      3.642975
  O      -1.956305     -1.546931      4.729787
  C      -1.659424      0.495254      3.533988
  O      -2.298589      1.318758      2.956835
  Br     -0.061107      0.954757      4.603961
  N      -2.976146     -2.894133      2.503852
  C      -6.241858     -6.126744      4.070731
  C      -7.310085     -7.033720      4.288740
  C      -8.600361     -6.591418      4.055827
  C      -8.826289     -5.271507      3.641143
  C      -7.718320     -4.452567      3.393380
  C      -8.035785     -3.043954      2.994105
  O      -8.960525     -2.444635      3.502078
  C      -7.220314     -2.368825      1.858676
  O      -6.122873     -2.638009      1.496909
  Br     -8.255146     -0.895799      1.019657
  N      -6.457893     -4.892092      3.524456
  C      -2.002384     -5.026232      5.624784
  C      -0.985148     -5.455359      6.516562
  C      -1.314652     -5.624580      7.850648
  C      -2.624850     -5.384707      8.299618
  C      -3.564530     -4.931156      7.373808
  C      -4.952724     -4.657929      7.845532
  O      -5.505424     -5.317647      8.705841
  C      -5.630732     -3.355028      7.379058
  O      -5.132372     -2.284751      7.537894
  Br     -7.497141     -3.613313      6.810104
  N      -3.263268     -4.762860      6.078864
  H      -3.244764     -3.750169     -0.777475
  H      -2.127337     -1.534778     -1.001063
  H      -1.623899     -0.179846      1.036246
  H      -7.114330     -8.036172      4.667513
  H      -9.446308     -7.258881      4.228085
  H      -9.829991     -4.878888      3.490512
  H       0.026466     -5.633635      6.153784
  H      -0.550451     -5.944478      8.561253
  H      -2.918793     -5.526757      9.337933
  N      -4.730655     -3.043956      4.536916
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970713561897
  N      -4.019244     -4.688162      1.813953
  C      -4.191081     -5.892458      1.041441
  C      -3.003230     -6.847013      1.285477
  N      -2.778497     -7.073506      2.703231
  C      -3.619894     -8.068945      3.346394
  C      -4.276204     -7.523002      4.630249
  N      -4.937455     -6.266790      4.359906
  Mo     -4.039607     -4.432902      3.912150
  N      -1.987333     -4.811919      4.301685
  C      -1.038052     -5.450035      3.418374
  C      -1.414226     -6.929496      3.184082
  H      -0.009959     -5.390545      3.817185
  H      -1.036778     -4.906620      2.461705
  H      -1.332908     -7.461128      4.144502
  H      -0.672835     -7.390592      2.498296
  H      -4.969266     -8.273949      5.044749
  H      -3.502513     -7.354777      5.396495
  H      -4.418630     -8.348045      2.642082
  H      -3.063910     -8.997966      3.588092
  H      -4.281041     -5.680082     -0.037925
  H      -5.131645     -6.375203      1.349363
  H      -2.097480     -6.383824      0.865191
  H      -3.168943     -7.793247      0.729521
  C      -3.333311     -3.613602      1.408923
  C      -2.986263     -3.161665      0.106535
  C      -2.373834     -1.928125     -0.010957
  C      -2.099031     -1.152819      1.131131
  C      -2.419257     -1.679237      2.386145
  C      -2.007797     -0.999887      3.644855
  O      -1.973652     -1.522426      4.739565
  C      -1.634215      0.496093      3.521107
  O      -2.282098      1.334548      2.974471
  Br      0.024906      0.913711      4.516081
  N      -2.982316     -2.890325      2.509183
  C      -6.244165     -6.129394      4.074152
  C      -7.311712     -7.035808      4.298178
  C      -8.602447     -6.596148      4.063060
  C      -8.830705     -5.278989      3.641607
  C      -7.724032     -4.458544      3.393289
  C      -8.044095     -3.052160      2.989441
  O      -8.977182     -2.457491      3.487608
  C      -7.221750     -2.372574      1.862083
  O      -6.122521     -2.642020      1.505154
  Br     -8.252272     -0.897996      1.023329
  N      -6.463079     -4.895385      3.526739
  C      -2.008653     -5.021889      5.626675
  C      -0.992655     -5.461298      6.514819
  C      -1.322836     -5.637807      7.847626
  C      -2.631149     -5.393930      8.298617
  C      -3.571227     -4.933430      7.375970
  C      -4.955019     -4.653335      7.855190
  O      -5.502595     -5.303141      8.725737
  C      -5.639079     -3.354825      7.382252
  O      -5.150126     -2.281879      7.543871
  Br     -7.502289     -3.625981      6.802381
  N      -3.269484     -4.761625      6.081254
  H      -3.234130     -3.758047     -0.771267
  H      -2.113709     -1.542688     -0.998532
  H      -1.620925     -0.180317      1.038758
  H      -7.115452     -8.035105      4.685276
  H      -9.447336     -7.264146      4.237680
  H      -9.835275     -4.889819      3.487372
  H       0.018491     -5.640354      6.150790
  H      -0.559979     -5.966675      8.555815
  H      -2.924611     -5.538481      9.336572
  N      -4.742804     -3.044010      4.546884
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970767548048
  N      -4.022769     -4.686298      1.815374
  C      -4.192962     -5.890922      1.043384
  C      -3.002266     -6.842408      1.286479
  N      -2.776145     -7.066858      2.704703
  C      -3.613485     -8.066343      3.347060
  C      -4.277272     -7.523143      4.628883
  N      -4.938767     -6.267414      4.357802
  Mo     -4.043426     -4.432039      3.913562
  N      -1.991235     -4.804015      4.303389
  C      -1.040672     -5.439035      3.419243
  C      -1.411648     -6.919497      3.183948
  H      -0.012534     -5.374995      3.816939
  H      -1.042395     -4.895895      2.462411
  H      -1.327730     -7.453596      4.142830
  H      -0.668872     -7.375732      2.496127
  H      -4.972370     -8.276061      5.036279
  H      -3.508094     -7.357160      5.400181
  H      -4.408315     -8.352731      2.641290
  H      -3.052166     -8.991023      3.593241
  H      -4.284595     -5.679247     -0.035972
  H      -5.131815     -6.376003      1.352369
  H      -2.098555     -6.376663      0.864728
  H      -3.165557     -7.789895      0.732196
  C      -3.336096     -3.612207      1.411045
  C      -2.986848     -3.161610      0.109005
  C      -2.375350     -1.927596     -0.009126
  C      -2.100040     -1.152732      1.132255
  C      -2.421420     -1.678948      2.386521
  C      -2.005230     -1.001300      3.642951
  O      -1.982463     -1.518907      4.740006
  C      -1.612370      0.490676      3.516448
  O      -2.265493      1.343624      3.001413
  Br      0.087291      0.874901      4.455094
  N      -2.988127     -2.887496      2.511135
  C      -6.246748     -6.130153      4.074001
  C      -7.313824     -7.036528      4.301202
  C      -8.604947     -6.598948      4.063707
  C      -8.834746     -5.283663      3.637824
  C      -7.728768     -4.462388      3.389111
  C      -8.048965     -3.057028      2.983456
  O      -8.987192     -2.465777      3.475143
  C      -7.220306     -2.373592      1.860934
  O      -6.121837     -2.644531      1.507160
  Br     -8.244662     -0.895928      1.022138
  N      -6.467437     -4.897690      3.523855
  C      -2.011839     -5.017045      5.628339
  C      -0.996156     -5.460955      6.513826
  C      -1.325330     -5.641126      7.846519
  C      -2.631454     -5.395449      8.299339
  C      -3.573156     -4.933254      7.378754
  C      -4.954108     -4.653622      7.862715
  O      -5.495554     -5.297488      8.741195
  C      -5.646811     -3.359202      7.384658
  O      -5.169694     -2.280880      7.542061
  Br     -7.506940     -3.651064      6.805118
  N      -3.272636     -4.759261      6.084075
  H      -3.233854     -3.759364     -0.767693
  H      -2.115314     -1.541988     -0.995722
  H      -1.620349     -0.180793      1.039912
  H      -7.117796     -8.033678      4.694012
  H      -9.449081     -7.267535      4.239736
  H      -9.839734     -4.896567      3.481434
  H       0.014165     -5.640758      6.148228
  H      -0.563112     -5.974971      8.552911
  H      -2.923212     -5.541562      9.337286
  N      -4.751213     -3.047873      4.553190
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970823642368
  N      -4.027056     -4.684340      1.817478
  C      -4.195016     -5.888705      1.044934
  C      -3.001585     -6.837299      1.287085
  N      -2.773950     -7.060657      2.705561
  C      -3.607438     -8.064315      3.347008
  C      -4.277752     -7.523629      4.627082
  N      -4.939715     -6.268463      4.355096
  Mo     -4.046763     -4.431018      3.915675
  N      -1.996190     -4.798379      4.305824
  C      -1.043478     -5.429451      3.421249
  C      -1.409419     -6.910734      3.183579
  H      -0.015741     -5.361731      3.818928
  H      -1.046643     -4.885671      2.464870
  H      -1.323155     -7.447578      4.140815
  H      -0.666069     -7.362169      2.493507
  H      -4.974805     -8.278545      5.027312
  H      -3.513023     -7.359869      5.403176
  H      -4.399469     -8.356154      2.640294
  H      -3.041062     -8.985234      3.595663
  H      -4.286635     -5.676573     -0.034418
  H      -5.132970     -6.375798      1.353531
  H      -2.099743     -6.368651      0.864447
  H      -3.162130     -7.785718      0.734127
  C      -3.338323     -3.610979      1.414053
  C      -2.986626     -3.161772      0.111654
  C      -2.374286     -1.928582     -0.006924
  C      -2.100299     -1.153613      1.134988
  C      -2.426231     -1.677409      2.388755
  C      -2.007850     -0.996383      3.642592
  O      -1.997657     -1.501458      4.745770
  C      -1.591866      0.487277      3.505710
  O      -2.249429      1.354862      3.021564
  Br      0.149517      0.836022      4.383145
  N      -2.995511     -2.884521      2.514407
  C      -6.248299     -6.132120      4.071239
  C      -7.314524     -7.039768      4.299373
  C      -8.606290     -6.604686      4.061440
  C      -8.838051     -5.289796      3.634823
  C      -7.732968     -4.466942      3.387143
  C      -8.054318     -3.061335      2.985522
  O      -8.996915     -2.472661      3.471550
  C      -7.219829     -2.374333      1.866440
  O      -6.121356     -2.646229      1.512371
  Br     -8.242230     -0.893811      1.027954
  N      -6.470933     -4.900263      3.521608
  C      -2.015681     -5.014768      5.630458
  C      -1.000973     -5.463599      6.514124
  C      -1.329127     -5.646343      7.846750
  C      -2.632876     -5.396688      8.301854
  C      -3.575221     -4.932264      7.383072
  C      -4.954367     -4.648845      7.870489
  O      -5.495121     -5.288186      8.753846
  C      -5.649988     -3.361513      7.383913
  O      -5.182948     -2.277864      7.535552
  Br     -7.506012     -3.672896      6.802387
  N      -3.275973     -4.756951      6.088039
  H      -3.230743     -3.761773     -0.764669
  H      -2.110459     -1.544101     -0.993578
  H      -1.617386     -0.183457      1.043200
  H      -7.118372     -8.036401      4.693695
  H      -9.449289     -7.274758      4.238085
  H      -9.843521     -4.904038      3.478753
  H       0.008465     -5.645916      6.147401
  H      -0.567847     -5.985237      8.551372
  H      -2.922547     -5.542608      9.340538
  N      -4.758335     -3.051842      4.558337
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970877577993
  N      -4.032168     -4.681602      1.819894
  C      -4.197159     -5.886224      1.047052
  C      -3.001921     -6.832494      1.288536
  N      -2.772763     -7.054752      2.707235
  C      -3.602895     -8.061449      3.348790
  C      -4.276327     -7.521629      4.627820
  N      -4.940253     -6.268004      4.354202
  Mo     -4.049239     -4.429457      3.917448
  N      -2.000060     -4.793019      4.308435
  C      -1.045401     -5.421392      3.423540
  C      -1.408088     -6.903600      3.184061
  H      -0.017813     -5.351729      3.821633
  H      -1.048763     -4.876817      2.467590
  H      -1.320475     -7.441577      4.140693
  H      -0.665326     -7.353125      2.492175
  H      -4.974117     -8.277840      5.024395
  H      -3.514317     -7.357673      5.406323
  H      -4.394517     -8.355933      2.642615
  H      -3.032449     -8.979788      3.596960
  H      -4.287562     -5.673419     -0.032360
  H      -5.134909     -6.374360      1.354856
  H      -2.101367     -6.361614      0.865094
  H      -3.160413     -7.781804      0.736841
  C      -3.342617     -3.608138      1.416695
  C      -2.990317     -3.159319      0.114184
  C      -2.375485     -1.927471     -0.004033
  C      -2.099862     -1.153991      1.138234
  C      -2.429506     -1.676365      2.391317
  C      -2.009771     -0.993948      3.643227
  O      -2.012936     -1.487189      4.751652
  C      -1.569894      0.482886      3.499955
  O      -2.229380      1.367555      3.052600
  Br      0.214468      0.787183      4.308926
  N      -3.003318     -2.881157      2.517279
  C      -6.249005     -6.134471      4.067356
  C      -7.313578     -7.044350      4.295433
  C      -8.606336     -6.612898      4.056863
  C      -8.840665     -5.298734      3.629344
  C      -7.737162     -4.473752      3.382178
  C      -8.059976     -3.069779      2.979496
  O      -9.006601     -2.483652      3.461899
  C      -7.221012     -2.376226      1.871187
  O      -6.122443     -2.646416      1.515930
  Br     -8.245808     -0.892602      1.033063
  N      -6.474059     -4.903665      3.517876
  C      -2.019404     -5.012189      5.632385
  C      -1.005325     -5.466680      6.513841
  C      -1.331725     -5.651860      7.846570
  C      -2.633480     -5.397241      8.304056
  C      -3.576310     -4.929875      7.387268
  C      -4.953541     -4.643265      7.877935
  O      -5.491556     -5.277563      8.766158
  C      -5.652040     -3.358838      7.385123
  O      -5.193768     -2.269843      7.527381
  Br     -7.506847     -3.688224      6.805458
  N      -3.279212     -4.753307      6.091778
  H      -3.233238     -3.759813     -0.761702
  H      -2.110098     -1.542871     -0.990342
  H      -1.613411     -0.185756      1.047156
  H      -7.116631     -8.040852      4.689268
  H      -9.447622     -7.284923      4.234424
  H      -9.846615     -4.914922      3.472858
  H       0.002774     -5.652139      6.145002
  H      -0.571244     -5.995819      8.549425
  H      -2.921127     -5.543438      9.343264
  N      -4.768419     -3.054014      4.559823
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970926235514
  N      -4.038119     -4.678250      1.822426
  C      -4.198808     -5.883959      1.049679
  C      -3.001522     -6.827024      1.290613
  N      -2.770972     -7.050231      2.709040
  C      -3.599233     -8.058525      3.351043
  C      -4.273674     -7.518282      4.629086
  N      -4.940632     -6.266877      4.352513
  Mo     -4.051710     -4.427549      3.919518
  N      -2.003596     -4.788468      4.311543
  C      -1.046587     -5.414044      3.426902
  C      -1.406627     -6.896934      3.186117
  H      -0.019623     -5.343463      3.826572
  H      -1.048944     -4.868069      2.471775
  H      -1.318209     -7.434152      4.143179
  H      -0.664173     -7.346025      2.493886
  H      -4.970385     -8.275171      5.026435
  H      -3.512735     -7.350768      5.407690
  H      -4.391556     -8.352909      2.645511
  H      -3.026572     -8.975845      3.597110
  H      -4.288140     -5.670520     -0.029736
  H      -5.136123     -6.373335      1.356664
  H      -2.101993     -6.353561      0.867657
  H      -3.157599     -7.776365      0.738248
  C      -3.347072     -3.605553      1.418740
  C      -2.994630     -3.157341      0.116196
  C      -2.378724     -1.925614     -0.000958
  C      -2.101534     -1.152655      1.141579
  C      -2.432137     -1.675086      2.393601
  C      -2.012950     -0.990066      3.643073
  O      -2.027789     -1.473163      4.756001
  C      -1.546606      0.476904      3.491862
  O      -2.205587      1.380804      3.084528
  Br      0.281867      0.731274      4.222589
  N      -3.009728     -2.878128      2.519150
  C      -6.249193     -6.137022      4.062447
  C      -7.311536     -7.049616      4.290049
  C      -8.605425     -6.621359      4.051719
  C      -8.842432     -5.307138      3.625025
  C      -7.740782     -4.479214      3.378969
  C      -8.066171     -3.075443      2.978609
  O      -9.016863     -2.492563      3.456399
  C      -7.222426     -2.377825      1.875315
  O      -6.123668     -2.645934      1.519356
  Br     -8.245467     -0.890245      1.041067
  N      -6.476775     -4.906316      3.515418
  C      -2.023913     -5.010927      5.634474
  C      -1.010226     -5.468930      6.514976
  C      -1.334970     -5.655392      7.847902
  C      -2.636120     -5.399283      8.306844
  C      -3.578592     -4.929151      7.391427
  C      -4.954679     -4.640278      7.883676
  O      -5.490643     -5.268740      8.777333
  C      -5.655221     -3.361400      7.382113
  O      -5.203318     -2.269558      7.516508
  Br     -7.509160     -3.704349      6.803186
  N      -3.283433     -4.750510      6.095614
  H      -3.236646     -3.757631     -0.759665
  H      -2.114921     -1.540152     -0.986390
  H      -1.614286     -0.183871      1.051689
  H      -7.112758     -8.047089      4.680377
  H      -9.445034     -7.295490      4.229689
  H      -9.849039     -4.924881      3.468955
  H      -0.003029     -5.656771      6.144608
  H      -0.574357     -6.001652      8.549559
  H      -2.922674     -5.546458      9.346099
  N      -4.776223     -3.055090      4.558437
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970380598057
  N      -4.035104     -4.679993      1.822103
  C      -4.198369     -5.885430      1.049408
  C      -3.001270     -6.829446      1.287328
  N      -2.769247     -7.057069      2.703817
  C      -3.600239     -8.061723      3.346944
  C      -4.269528     -7.520144      4.626855
  N      -4.935162     -6.267703      4.351962
  Mo     -4.047426     -4.424222      3.918368
  N      -2.002968     -4.797734      4.312510
  C      -1.044831     -5.422639      3.428508
  C      -1.405687     -6.904150      3.182397
  H      -0.018657     -5.354942      3.830805
  H      -1.044614     -4.873702      2.475388
  H      -1.317082     -7.444199      4.137324
  H      -0.662619     -7.350684      2.489880
  H      -4.964944     -8.275821      5.028611
  H      -3.505224     -7.352431      5.402211
  H      -4.394494     -8.352639      2.642169
  H      -3.031253     -8.981729      3.591718
  H      -4.290735     -5.671792     -0.029424
  H      -5.134802     -6.374732      1.358475
  H      -2.101803     -6.355688      0.864989
  H      -3.159183     -7.776603      0.731742
  C      -3.343872     -3.607698      1.417199
  C      -2.993248     -3.159568      0.113605
  C      -2.375297     -1.929476     -0.004914
  C      -2.097688     -1.155780      1.137574
  C      -2.427066     -1.676565      2.391239
  C      -2.011067     -0.987452      3.641346
  O      -2.013079     -1.471596      4.754792
  C      -1.573804      0.483535      3.491393
  O      -2.220293      1.370079      3.051727
  Br      0.183923      0.778021      4.277695
  N      -3.001970     -2.881496      2.517381
  C      -6.242971     -6.136685      4.065054
  C      -7.305432     -7.050171      4.287419
  C      -8.599215     -6.620128      4.053087
  C      -8.835992     -5.304094      3.633283
  C      -7.734290     -4.475892      3.388981
  C      -8.060309     -3.072286      2.988105
  O      -9.007340     -2.488064      3.471699
  C      -7.222221     -2.375394      1.883070
  O      -6.122500     -2.639915      1.526494
  Br     -8.253353     -0.894238      1.044830
  N      -6.470391     -4.903279      3.523915
  C      -2.025322     -5.019025      5.634973
  C      -1.014784     -5.480373      6.517190
  C      -1.342960     -5.664813      7.849083
  C      -2.644539     -5.403870      8.305788
  C      -3.581985     -4.928015      7.389144
  C      -4.957956     -4.630155      7.877436
  O      -5.505610     -5.261526      8.759249
  C      -5.641694     -3.343210      7.381820
  O      -5.172452     -2.260955      7.516848
  Br     -7.498945     -3.652741      6.809363
  N      -3.283451     -4.751265      6.093983
  H      -3.237796     -3.759153     -0.762582
  H      -2.110205     -1.545600     -0.992031
  H      -1.610114     -0.187841      1.046283
  H      -7.105763     -8.049818      4.670705
  H      -9.439014     -7.294668      4.227311
  H      -9.842568     -4.920975      3.478913
  H      -0.007811     -5.672623      6.148799
  H      -0.584638     -6.013330      8.551983
  H      -2.934167     -5.549893      9.344330
  N      -4.767911     -3.046026      4.553971
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970888691152
  N      -4.039094     -4.676340      1.820889
  C      -4.200585     -5.882569      1.048891
  C      -3.003678     -6.824860      1.288564
  N      -2.772715     -7.052160      2.705039
  C      -3.603128     -8.057682      3.347475
  C      -4.269799     -7.518129      4.629448
  N      -4.938388     -6.266654      4.355658
  Mo     -4.050895     -4.423416      3.918918
  N      -2.004029     -4.793279      4.313686
  C      -1.047495     -5.418620      3.428717
  C      -1.409356     -6.899173      3.184106
  H      -0.020939     -5.351786      3.830036
  H      -1.048724     -4.869687      2.475698
  H      -1.320888     -7.436711      4.140051
  H      -0.666691     -7.347686      2.493340
  H      -4.961304     -8.274947      5.036181
  H      -3.502834     -7.346657      5.401420
  H      -4.398169     -8.346121      2.642794
  H      -3.034912     -8.978857      3.589113
  H      -4.292695     -5.670025     -0.029897
  H      -5.136408     -6.372257      1.357407
  H      -2.104310     -6.351404      0.867421
  H      -3.160781     -7.771690      0.732181
  C      -3.350244     -3.603187      1.416175
  C      -2.997483     -3.152995      0.113434
  C      -2.376446     -1.924375     -0.004187
  C      -2.094884     -1.154154      1.138132
  C      -2.425853     -1.676284      2.391864
  C      -2.004732     -0.995600      3.641333
  O      -2.016181     -1.485790      4.754463
  C      -1.550803      0.477504      3.493050
  O      -2.203548      1.369177      3.063348
  Br      0.268709      0.758324      4.257014
  N      -3.005035     -2.878525      2.516392
  C      -6.245426     -6.138091      4.067184
  C      -7.305986     -7.052637      4.291986
  C      -8.600367     -6.625154      4.054622
  C      -8.838903     -5.310830      3.630831
  C      -7.738730     -4.481168      3.384729
  C      -8.066769     -3.079378      2.977575
  O      -9.017325     -2.498359      3.459549
  C      -7.226880     -2.378580      1.876271
  O      -6.126656     -2.639982      1.523282
  Br     -8.254904     -0.892453      1.042779
  N      -6.474360     -4.906057      3.521812
  C      -2.026309     -5.014993      5.635723
  C      -1.011757     -5.469794      6.517478
  C      -1.337161     -5.653353      7.850222
  C      -2.640592     -5.399875      8.307515
  C      -3.581095     -4.929192      7.391203
  C      -4.959062     -4.640037      7.881099
  O      -5.499510     -5.273127      8.766666
  C      -5.657231     -3.359607      7.381167
  O      -5.193948     -2.271078      7.514599
  Br     -7.516799     -3.680941      6.809299
  N      -3.285091     -4.751649      6.095343
  H      -3.242461     -3.750469     -0.764396
  H      -2.107790     -1.542003     -0.992521
  H      -1.601424     -0.190540      1.046320
  H      -7.103604     -8.050557      4.679073
  H      -9.439285     -7.300295      4.229578
  H      -9.846043     -4.929989      3.473338
  H      -0.004328     -5.656443      6.147762
  H      -0.575460     -5.994854      8.553225
  H      -2.929388     -5.546027      9.346560
  N      -4.773444     -3.045103      4.553588
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.968852387254
  N      -4.044625     -4.678930      1.820202
  C      -4.203017     -5.887842      1.050937
  C      -3.001786     -6.830099      1.288631
  N      -2.765878     -7.053691      2.706416
  C      -3.591889     -8.059510      3.354047
  C      -4.267169     -7.513073      4.627883
  N      -4.936028     -6.264770      4.344505
  Mo     -4.051938     -4.423897      3.914582
  N      -2.003411     -4.785085      4.308547
  C      -1.044224     -5.408459      3.422364
  C      -1.400483     -6.894607      3.180935
  H      -0.016829     -5.333512      3.822102
  H      -1.047655     -4.862113      2.466611
  H      -1.309775     -7.433447      4.138154
  H      -0.656171     -7.342200      2.485880
  H      -4.964466     -8.267577      5.027955
  H      -3.507197     -7.341420      5.406585
  H      -4.384399     -8.360240      2.651093
  H      -3.016100     -8.973653      3.605167
  H      -4.296435     -5.675626     -0.028681
  H      -5.139380     -6.378674      1.362328
  H      -2.103337     -6.354413      0.861745
  H      -3.157798     -7.780560      0.736552
  C      -3.350743     -3.608242      1.414812
  C      -2.996410     -3.163435      0.112669
  C      -2.381347     -1.929409     -0.003141
  C      -2.106776     -1.153493      1.140450
  C      -2.433992     -1.678756      2.391156
  C      -2.014181     -1.002233      3.644046
  O      -2.011858     -1.493673      4.733032
  C      -1.554522      0.462477      3.532363
  O      -2.238680      1.415319      3.206503
  Br      0.303542      0.623480      4.197245
  N      -3.013798     -2.881381      2.514872
  C      -6.246161     -6.137909      4.058159
  C      -7.305964     -7.053308      4.286542
  C      -8.601036     -6.627624      4.048653
  C      -8.841882     -5.314930      3.620271
  C      -7.742487     -4.483787      3.373913
  C      -8.070415     -3.080404      2.974098
  O      -9.026337     -2.501709      3.446070
  C      -7.222879     -2.378221      1.878131
  O      -6.123294     -2.643643      1.522013
  Br     -8.245561     -0.887749      1.058755
  N      -6.477801     -4.907567      3.513048
  C      -2.026693     -5.007532      5.631945
  C      -1.016645     -5.468831      6.514495
  C      -1.343663     -5.653614      7.847821
  C      -2.643540     -5.392070      8.304422
  C      -3.582787     -4.917530      7.387199
  C      -4.954528     -4.618203      7.880223
  O      -5.490691     -5.235864      8.783591
  C      -5.645929     -3.333857      7.378166
  O      -5.191533     -2.246821      7.502807
  Br     -7.496339     -3.674669      6.812020
  N      -3.285684     -4.740744      6.091827
  H      -3.239154     -3.764004     -0.762013
  H      -2.121358     -1.542219     -0.986683
  H      -1.622312     -0.180873      1.052710
  H      -7.105143     -8.050331      4.675707
  H      -9.439003     -7.303568      4.227992
  H      -9.849413     -4.935465      3.464021
  H      -0.010025     -5.660704      6.145429
  H      -0.585718     -6.002616      8.551334
  H      -2.931459     -5.536479      9.343720
  N      -4.778207     -3.053645      4.546686
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970873519718
  N      -4.043637     -4.675188      1.823313
  C      -4.203549     -5.882006      1.051471
  C      -3.003904     -6.824285      1.289865
  N      -2.770627     -7.050495      2.707118
  C      -3.598245     -8.057378      3.351336
  C      -4.270554     -7.515474      4.629289
  N      -4.938595     -6.265159      4.350266
  Mo     -4.051411     -4.423592      3.919886
  N      -2.004015     -4.787337      4.313665
  C      -1.046178     -5.410973      3.427066
  C      -1.405549     -6.894748      3.183184
  H      -0.018806     -5.340287      3.826779
  H      -1.049100     -4.862872      2.472900
  H      -1.315622     -7.434030      4.139340
  H      -0.661903     -7.342184      2.489327
  H      -4.965493     -8.271551      5.030884
  H      -3.508185     -7.344619      5.405892
  H      -4.391381     -8.352660      2.646834
  H      -3.025351     -8.974574      3.597932
  H      -4.296135     -5.668377     -0.027924
  H      -5.140117     -6.372810      1.360724
  H      -2.104875     -6.349294      0.866006
  H      -3.160092     -7.772909      0.735342
  C      -3.349571     -3.604735      1.419964
  C      -2.992823     -3.157507      0.117917
  C      -2.374379     -1.926879      0.001457
  C      -2.096767     -1.154297      1.144667
  C      -2.428304     -1.676829      2.396001
  C      -2.012937     -0.986181      3.644534
  O      -2.042025     -1.457737      4.766917
  C      -1.530910      0.474390      3.482807
  O      -2.197238      1.389716      3.103916
  Br      0.314761      0.705736      4.161182
  N      -3.010326     -2.878432      2.520975
  C      -6.247599     -6.137731      4.061604
  C      -7.307699     -7.052641      4.287927
  C      -8.602516     -6.626513      4.049617
  C      -8.842263     -5.312974      3.623828
  C      -7.742232     -4.482344      3.379084
  C      -8.069967     -3.078581      2.979854
  O      -9.024832     -2.498933      3.452684
  C      -7.222794     -2.378063      1.879609
  O      -6.122450     -2.642403      1.523914
  Br     -8.244858     -0.887769      1.053210
  N      -6.477760     -4.906578      3.516710
  C      -2.025938     -5.011671      5.636239
  C      -1.013348     -5.471480      6.518135
  C      -1.338102     -5.657556      7.850918
  C      -2.639594     -5.400373      8.308869
  C      -3.580671     -4.927530      7.392908
  C      -4.956524     -4.638258      7.886681
  O      -5.487921     -5.259512      8.789187
  C      -5.663508     -3.363615      7.378116
  O      -5.216023     -2.266924      7.507893
  Br     -7.520864     -3.722757      6.797607
  N      -3.284811     -4.747357      6.097031
  H      -3.236477     -3.756271     -0.758253
  H      -2.112201     -1.540955     -0.982774
  H      -1.609654     -0.183948      1.056383
  H      -7.106083     -8.050110      4.676444
  H      -9.440909     -7.302206      4.226510
  H      -9.849631     -4.932779      3.467150
  H      -0.006821     -5.661916      6.147646
  H      -0.577668     -6.004926      8.552956
  H      -2.927517     -5.548036      9.347547
  N      -4.779324     -3.050965      4.555550
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.968031309692
  N      -4.047667     -4.674702      1.826846
  C      -4.199642     -5.881011      1.052403
  C      -2.994041     -6.810278      1.284244
  N      -2.756857     -7.046181      2.696662
  C      -3.583672     -8.055739      3.336878
  C      -4.255249     -7.520674      4.618047
  N      -4.929335     -6.271303      4.346975
  Mo     -4.057435     -4.416301      3.925157
  N      -2.016952     -4.796843      4.326868
  C      -1.050937     -5.408713      3.445207
  C      -1.398574     -6.886008      3.181942
  H      -0.029229     -5.340792      3.856122
  H      -1.048235     -4.849356      2.499513
  H      -1.305269     -7.433056      4.130691
  H      -0.652328     -7.317298      2.489718
  H      -4.944165     -8.281689      5.022197
  H      -3.490786     -7.347329      5.391935
  H      -4.376123     -8.346908      2.630314
  H      -3.011168     -8.974329      3.577451
  H      -4.296691     -5.666445     -0.024953
  H      -5.128911     -6.379670      1.361714
  H      -2.101007     -6.324922      0.866634
  H      -3.143641     -7.752995      0.720179
  C      -3.358475     -3.600843      1.423346
  C      -3.008373     -3.153563      0.119138
  C      -2.387372     -1.925623      0.000671
  C      -2.102861     -1.155097      1.142800
  C      -2.436159     -1.672773      2.398080
  C      -2.017264     -0.983922      3.642706
  O      -2.000498     -1.463037      4.742562
  C      -1.548476      0.478852      3.474453
  O      -2.181129      1.363496      3.060235
  Br      0.355319      0.729720      4.140644
  N      -3.014140     -2.875152      2.523756
  C      -6.236861     -6.149588      4.062515
  C      -7.292923     -7.072515      4.277924
  C      -8.589943     -6.651488      4.046272
  C      -8.836155     -5.334934      3.635370
  C      -7.740924     -4.496876      3.395889
  C      -8.078844     -3.096359      2.993932
  O      -9.036573     -2.526696      3.477933
  C      -7.242190     -2.380210      1.902981
  O      -6.140636     -2.631010      1.549674
  Br     -8.282992     -0.899567      1.064105
  N      -6.474397     -4.914420      3.531816
  C      -2.045929     -5.027310      5.645059
  C      -1.043773     -5.501258      6.528290
  C      -1.379644     -5.691926      7.855804
  C      -2.680880     -5.421494      8.311077
  C      -3.605567     -4.929287      7.396080
  C      -4.973088     -4.599984      7.877330
  O      -5.545534     -5.220407      8.742409
  C      -5.611611     -3.306122      7.380221
  O      -5.105906     -2.254933      7.502229
  Br     -7.457489     -3.537106      6.827354
  N      -3.302735     -4.751511      6.103882
  H      -3.252390     -3.753314     -0.758223
  H      -2.115560     -1.545584     -0.989691
  H      -1.605226     -0.195354      1.049328
  H      -7.084867     -8.073221      4.651046
  H      -9.425005     -7.333127      4.215462
  H      -9.845436     -4.959200      3.480713
  H      -0.037034     -5.698278      6.164641
  H      -0.626496     -6.048646      8.557737
  H      -2.975224     -5.567172      9.347948
  N      -4.783228     -3.039850      4.553377
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970935708849
  N      -4.045228     -4.675166      1.821275
  C      -4.204881     -5.883040      1.051307
  C      -3.003388     -6.820621      1.284818
  N      -2.766328     -7.052096      2.698917
  C      -3.595005     -8.056863      3.344204
  C      -4.261283     -7.516521      4.625834
  N      -4.931845     -6.266455      4.350917
  Mo     -4.051063     -4.416549      3.918256
  N      -2.006552     -4.794576      4.316229
  C      -1.047072     -5.413491      3.430360
  C      -1.403689     -6.893791      3.177269
  H      -0.021637     -5.345666      3.834281
  H      -1.048327     -4.859748      2.480171
  H      -1.310649     -7.436791      4.129380
  H      -0.659795     -7.333993      2.483101
  H      -4.951105     -8.273533      5.035143
  H      -3.493678     -7.342691      5.396686
  H      -4.389937     -8.348259      2.640689
  H      -3.025260     -8.976693      3.587275
  H      -4.303522     -5.671571     -0.026791
  H      -5.136708     -6.376158      1.364648
  H      -2.107535     -6.342337      0.862279
  H      -3.159133     -7.765960      0.725173
  C      -3.353799     -3.604397      1.415037
  C      -2.999895     -3.156802      0.111886
  C      -2.375313     -1.930006     -0.007015
  C      -2.091692     -1.159015      1.135122
  C      -2.423304     -1.679225      2.389545
  C      -2.003324     -0.997400      3.639113
  O      -2.010274     -1.486442      4.748544
  C      -1.550076      0.473219      3.497192
  O      -2.205450      1.379728      3.094893
  Br      0.285841      0.721540      4.222548
  N      -3.005538     -2.880211      2.514657
  C      -6.239477     -6.140249      4.067410
  C      -7.298194     -7.057723      4.290063
  C      -8.593763     -6.631905      4.056409
  C      -8.836149     -5.317376      3.635982
  C      -7.738137     -4.484417      3.390981
  C      -8.069487     -3.083152      2.984476
  O      -9.024402     -2.506630      3.463511
  C      -7.227739     -2.376257      1.889283
  O      -6.126044     -2.632527      1.537659
  Br     -8.257188     -0.890103      1.058586
  N      -6.472927     -4.906240      3.528041
  C      -2.032094     -5.018305      5.637552
  C      -1.022374     -5.479500      6.521814
  C      -1.350957     -5.662333      7.853758
  C      -2.653600     -5.401451      8.308880
  C      -3.589410     -4.923789      7.391122
  C      -4.966366     -4.625807      7.879770
  O      -5.511363     -5.256336      8.764105
  C      -5.660127     -3.342443      7.375971
  O      -5.193070     -2.253106      7.502432
  Br     -7.523621     -3.660151      6.813328
  N      -3.290067     -4.746736      6.095896
  H      -3.246402     -3.754752     -0.765554
  H      -2.104928     -1.549981     -0.996185
  H      -1.594776     -0.197103      1.042562
  H      -7.093022     -8.056940      4.672356
  H      -9.431011     -7.309376      4.230471
  H      -9.844328     -4.938762      3.479856
  H      -0.015166     -5.671839      6.153915
  H      -0.592227     -6.008930      8.557575
  H      -2.945438     -5.546490      9.347156
  N      -4.772103     -3.036939      4.549490
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970657459633
  N      -4.049359     -4.673694      1.824116
  C      -4.203784     -5.880577      1.050577
  C      -3.000368     -6.819899      1.288777
  N      -2.766964     -7.049017      2.705807
  C      -3.593985     -8.056966      3.348816
  C      -4.264814     -7.515470      4.627087
  N      -4.935549     -6.266410      4.348311
  Mo     -4.054435     -4.421602      3.922003
  N      -2.008605     -4.787339      4.318412
  C      -1.047387     -5.406984      3.431707
  C      -1.403197     -6.891550      3.184103
  H      -0.021132     -5.335286      3.834015
  H      -1.048689     -4.856074      2.478763
  H      -1.313808     -7.433315      4.140039
  H      -0.657539     -7.337075      2.489796
  H      -4.957723     -8.272409      5.030463
  H      -3.501526     -7.342594      5.402171
  H      -4.388100     -8.350697      2.644386
  H      -3.020822     -8.974834      3.593183
  H      -4.295155     -5.665155     -0.029698
  H      -5.141029     -6.374366      1.357975
  H      -2.101582     -6.341244      0.866495
  H      -3.153017     -7.767657      0.731501
  C      -3.355714     -3.602852      1.421573
  C      -3.001279     -3.153671      0.120287
  C      -2.385366     -1.921338      0.006207
  C      -2.102526     -1.152698      1.149381
  C      -2.431130     -1.677715      2.399049
  C      -2.010624     -0.990784      3.644711
  O      -2.052422     -1.458121      4.771797
  C      -1.508663      0.464968      3.478221
  O      -2.176624      1.392385      3.126515
  Br      0.358916      0.671297      4.109426
  N      -3.015597     -2.878069      2.522715
  C      -6.244848     -6.144168      4.056418
  C      -7.301955     -7.063990      4.278096
  C      -8.598162     -6.642376      4.039578
  C      -8.842098     -5.328087      3.618374
  C      -7.744738     -4.492557      3.377688
  C      -8.078348     -3.088786      2.984285
  O      -9.037349     -2.515286      3.456362
  C      -7.231688     -2.380407      1.888008
  O      -6.130132     -2.638951      1.531994
  Br     -8.260277     -0.888749      1.066718
  N      -6.479089     -4.912262      3.515708
  C      -2.031870     -5.014668      5.640546
  C      -1.023173     -5.479496      6.523611
  C      -1.351101     -5.665568      7.855570
  C      -2.651773     -5.402042      8.313334
  C      -3.587990     -4.924863      7.396142
  C      -4.960802     -4.618942      7.885100
  O      -5.504968     -5.229990      8.786180
  C      -5.640741     -3.339847      7.374845
  O      -5.169686     -2.261610      7.492980
  Br     -7.493162     -3.658007      6.801553
  N      -3.290491     -4.746869      6.100970
  H      -3.246547     -3.750477     -0.755873
  H      -2.127800     -1.532235     -0.976284
  H      -1.614384     -0.182370      1.062494
  H      -7.096755     -8.062576      4.662130
  H      -9.434387     -7.321714      4.213914
  H      -9.850466     -4.950809      3.462294
  H      -0.016378     -5.672392      6.155740
  H      -0.592960     -6.015285      8.557917
  H      -2.940857     -5.546819      9.352407
  N      -4.787826     -3.050224      4.554134
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970866210144
  N      -4.045334     -4.675691      1.823521
  C      -4.203623     -5.883053      1.051787
  C      -3.002209     -6.824165      1.289028
  N      -2.768683     -7.052196      2.706060
  C      -3.598097     -8.057349      3.350507
  C      -4.265842     -7.513855      4.629476
  N      -4.934810     -6.263808      4.351081
  Mo     -4.049399     -4.421534      3.920345
  N      -2.003788     -4.791942      4.317108
  C      -1.044604     -5.413903      3.430735
  C      -1.404095     -6.897387      3.183522
  H      -0.018146     -5.344311      3.832704
  H      -1.045693     -4.863516      2.477538
  H      -1.315351     -7.439126      4.139116
  H      -0.659113     -7.344052      2.489415
  H      -4.958953     -8.268914      5.035842
  H      -3.500561     -7.341256      5.402643
  H      -4.393278     -8.349636      2.646959
  H      -3.027860     -8.976823      3.595369
  H      -4.297308     -5.669120     -0.027769
  H      -5.139696     -6.375310      1.361481
  H      -2.103442     -6.347405      0.865688
  H      -3.157325     -7.772084      0.732499
  C      -3.351514     -3.605433      1.419883
  C      -2.996604     -3.157194      0.118161
  C      -2.379238     -1.925801      0.002409
  C      -2.100769     -1.152955      1.146355
  C      -2.429289     -1.677151      2.397402
  C      -2.017219     -0.983605      3.645875
  O      -2.030469     -1.456206      4.759415
  C      -1.532760      0.475776      3.478217
  O      -2.195459      1.386135      3.099505
  Br      0.328040      0.711353      4.138508
  N      -3.009792     -2.879815      2.521376
  C      -6.244122     -6.139484      4.058855
  C      -7.303030     -7.057360      4.279667
  C      -8.598639     -6.632231      4.041941
  C      -8.840597     -5.317285      3.621670
  C      -7.741676     -4.483923      3.380939
  C      -8.071446     -3.078104      2.989742
  O      -9.026611     -2.501218      3.463376
  C      -7.225601     -2.374779      1.887297
  O      -6.124824     -2.636144      1.529568
  Br     -8.248417     -0.883241      1.069040
  N      -6.476702     -4.907028      3.517284
  C      -2.027533     -5.014759      5.639905
  C      -1.017444     -5.477732      6.522746
  C      -1.344613     -5.662059      7.855270
  C      -2.645909     -5.400605      8.311772
  C      -3.584293     -4.924791      7.394259
  C      -4.960663     -4.633094      7.882920
  O      -5.496295     -5.253799      8.783073
  C      -5.659436     -3.352559      7.374333
  O      -5.202709     -2.260115      7.499426
  Br     -7.522057     -3.703862      6.798430
  N      -3.286161     -4.745487      6.099235
  H      -3.242565     -3.754549     -0.758131
  H      -2.120575     -1.538561     -0.981215
  H      -1.615389     -0.180887      1.058948
  H      -7.099532     -8.056314      4.663616
  H      -9.436106     -7.310177      4.215167
  H      -9.848570     -4.938019      3.466601
  H      -0.010999     -5.671768      6.153562
  H      -0.585892     -6.011582      8.557937
  H      -2.935900     -5.548048      9.349726
  N      -4.775806     -3.048335      4.552897
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970634882382
  N      -4.049591     -4.672711      1.820364
  C      -4.208626     -5.880999      1.051405
  C      -3.007069     -6.814628      1.283345
  N      -2.769799     -7.046364      2.695984
  C      -3.597961     -8.051921      3.340662
  C      -4.259173     -7.513925      4.626326
  N      -4.932694     -6.264133      4.355136
  Mo     -4.052275     -4.414120      3.918349
  N      -2.009123     -4.792943      4.317869
  C      -1.051205     -5.412490      3.431913
  C      -1.408074     -6.889010      3.175052
  H      -0.026153     -5.347105      3.836340
  H      -1.052432     -4.856223      2.484291
  H      -1.312964     -7.432400      4.124252
  H      -0.666440     -7.326186      2.481911
  H      -4.944094     -8.272058      5.042226
  H      -3.486801     -7.337094      5.391638
  H      -4.394371     -8.339595      2.638067
  H      -3.030161     -8.973655      3.579256
  H      -4.309344     -5.671169     -0.025312
  H      -5.136865     -6.375494      1.365441
  H      -2.113983     -6.334552      0.861997
  H      -3.161743     -7.758402      0.721866
  C      -3.357110     -3.602517      1.413411
  C      -2.999475     -3.154433      0.110485
  C      -2.367282     -1.932165     -0.008073
  C      -2.082042     -1.163970      1.134839
  C      -2.418374     -1.682115      2.390584
  C      -1.997460     -1.004697      3.639929
  O      -2.017595     -1.492115      4.752527
  C      -1.554393      0.466081      3.511089
  O      -2.209107      1.379846      3.124410
  Br      0.289801      0.692771      4.218468
  N      -3.005553     -2.880419      2.513699
  C      -6.239199     -6.140444      4.071692
  C      -7.296157     -7.059433      4.296156
  C      -8.592053     -6.635480      4.061763
  C      -8.835968     -5.322653      3.636789
  C      -7.739260     -4.488883      3.387987
  C      -8.072776     -3.091623      2.969020
  O      -9.030147     -2.518209      3.449943
  C      -7.233648     -2.378842      1.881808
  O      -6.132015     -2.630672      1.534043
  Br     -8.265932     -0.892683      1.044966
  N      -6.473692     -4.908112      3.527637
  C      -2.032983     -5.016471      5.638481
  C      -1.020831     -5.476013      6.520142
  C      -1.347272     -5.658822      7.852274
  C      -2.650249     -5.400423      8.309746
  C      -3.587050     -4.921992      7.394475
  C      -4.963437     -4.623259      7.885923
  O      -5.508671     -5.255753      8.766594
  C      -5.660087     -3.343825      7.378025
  O      -5.193446     -2.253718      7.506085
  Br     -7.519828     -3.652131      6.816067
  N      -3.290289     -4.745261      6.098391
  H      -3.245297     -3.750974     -0.769669
  H      -2.085788     -1.557273     -1.000860
  H      -1.575742     -0.209416      1.041282
  H      -7.088503     -8.057040      4.681758
  H      -9.428574     -7.313366      4.236878
  H      -9.844564     -4.946053      3.477539
  H      -0.014149     -5.668080      6.150225
  H      -0.586484     -6.003879      8.554329
  H      -2.940867     -5.545581      9.348563
  N      -4.777912     -3.031958      4.543819
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971032822114
  N      -4.047896     -4.673655      1.821559
  C      -4.205457     -5.881383      1.050529
  C      -3.003517     -6.820104      1.287092
  N      -2.769687     -7.049908      2.702858
  C      -3.599084     -8.055305      3.346606
  C      -4.263288     -7.513976      4.628400
  N      -4.934170     -6.264087      4.352873
  Mo     -4.051452     -4.417896      3.919451
  N      -2.007035     -4.791393      4.318038
  C      -1.048094     -5.412548      3.431746
  C      -1.406623     -6.894060      3.182014
  H      -0.022182     -5.344070      3.834655
  H      -1.049041     -4.860317      2.480096
  H      -1.316877     -7.435936      4.136341
  H      -0.661878     -7.338574      2.489030
  H      -4.952729     -8.270230      5.039332
  H      -3.494576     -7.339369      5.397819
  H      -4.395231     -8.344555      2.643350
  H      -3.030421     -8.976373      3.588150
  H      -4.300620     -5.668635     -0.028525
  H      -5.139681     -6.374585      1.360938
  H      -2.106006     -6.342135      0.865084
  H      -3.157820     -7.766490      0.728371
  C      -3.354856     -3.603591      1.416765
  C      -2.999245     -3.154312      0.115140
  C      -2.376633     -1.925978     -0.000907
  C      -2.093396     -1.156705      1.142345
  C      -2.424214     -1.679783      2.394551
  C      -2.007049     -0.994521      3.643051
  O      -2.029442     -1.473020      4.758522
  C      -1.533620      0.469568      3.490510
  O      -2.195437      1.384486      3.114953
  Br      0.321805      0.697975      4.162041
  N      -3.008373     -2.880132      2.517674
  C      -6.242097     -6.140895      4.063190
  C      -7.299511     -7.060112      4.285156
  C      -8.595421     -6.636811      4.047409
  C      -8.838912     -5.322909      3.624955
  C      -7.741464     -4.488285      3.381845
  C      -8.074385     -3.085928      2.980695
  O      -9.032032     -2.512005      3.456241
  C      -7.230546     -2.376985      1.885700
  O      -6.128604     -2.633375      1.532514
  Br     -8.257283     -0.886076      1.062450
  N      -6.475958     -4.908678      3.520398
  C      -2.030967     -5.014731      5.640216
  C      -1.019366     -5.476091      6.521850
  C      -1.346026     -5.659686      7.854439
  C      -2.648023     -5.399834      8.311786
  C      -3.586182     -4.923783      7.395183
  C      -4.962209     -4.627783      7.884786
  O      -5.503074     -5.251292      8.777956
  C      -5.656347     -3.347881      7.376381
  O      -5.191227     -2.260322      7.500078
  Br     -7.515994     -3.674427      6.807740
  N      -3.289114     -4.745564      6.099644
  H      -3.246191     -3.750142     -0.762708
  H      -2.111057     -1.542173     -0.987295
  H      -1.599625     -0.191281      1.053059
  H      -7.093528     -8.058214      4.670394
  H      -9.432067     -7.315467      4.220948
  H      -9.847306     -4.945603      3.467541
  H      -0.012648     -5.668070      6.152318
  H      -0.586060     -6.006322      8.556853
  H      -2.937785     -5.545669      9.350521
  N      -4.777565     -3.041244      4.548923
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.967710030865
  N      -4.049334     -4.673634      1.822208
  C      -4.206524     -5.881542      1.051480
  C      -3.003798     -6.818827      1.287080
  N      -2.769332     -7.048295      2.702682
  C      -3.598147     -8.054034      3.346641
  C      -4.262875     -7.512662      4.628305
  N      -4.934167     -6.262950      4.352739
  Mo     -4.051525     -4.417780      3.919947
  N      -2.007717     -4.790598      4.319288
  C      -1.048373     -5.410975      3.432951
  C      -1.406067     -6.892140      3.181357
  H      -0.022468     -5.342419      3.835950
  H      -1.049470     -4.857978      2.481988
  H      -1.315066     -7.435280      4.134320
  H      -0.661681     -7.334583      2.487486
  H      -4.952280     -8.269066      5.038995
  H      -3.494384     -7.337943      5.397896
  H      -4.394065     -8.344144      2.643456
  H      -3.028893     -8.974643      3.588602
  H      -4.302738     -5.669101     -0.027290
  H      -5.139687     -6.375595      1.362599
  H      -2.107289     -6.339651      0.864890
  H      -3.157303     -7.765312      0.728363
  C      -3.355064     -3.604066      1.417716
  C      -2.998446     -3.155432      0.116097
  C      -2.375559     -1.927257      0.000159
  C      -2.093382     -1.157412      1.143889
  C      -2.424849     -1.680106      2.395908
  C      -2.009001     -0.992456      3.644090
  O      -2.034104     -1.466443      4.761227
  C      -1.531089      0.468414      3.488648
  O      -2.193499      1.386899      3.123446
  Br      0.334545      0.685249      4.137833
  N      -3.009356     -2.880375      2.519001
  C      -6.242540     -6.140716      4.062030
  C      -7.299335     -7.060802      4.283020
  C      -8.595466     -6.638333      4.044947
  C      -8.839738     -5.324530      3.622992
  C      -7.742632     -4.489160      3.380650
  C      -8.075911     -3.086529      2.980712
  O      -9.034294     -2.513528      3.455291
  C      -7.231654     -2.376603      1.885929
  O      -6.129806     -2.632912      1.532195
  Br     -8.258088     -0.885072      1.063937
  N      -6.477008     -4.908938      3.519275
  C      -2.031477     -5.014158      5.641500
  C      -1.020096     -5.477183      6.522329
  C      -1.346542     -5.661407      7.854838
  C      -2.647875     -5.400176      8.312759
  C      -3.585943     -4.922715      7.396888
  C      -4.961137     -4.626131      7.887272
  O      -5.500902     -5.247924      8.782047
  C      -5.655983     -3.347535      7.377181
  O      -5.193355     -2.258723      7.500900
  Br     -7.515030     -3.679752      6.805410
  N      -3.289218     -4.744177      6.101308
  H      -3.244820     -3.751702     -0.761784
  H      -2.109723     -1.543549     -0.985977
  H      -1.599893     -0.191500      1.055141
  H      -7.093041     -8.058620      4.668008
  H      -9.431726     -7.317587      4.217957
  H      -9.848358     -4.947842      3.465600
  H      -0.014007     -5.670753      6.152258
  H      -0.586952     -6.009994      8.556646
  H      -2.937346     -5.546585      9.351307
  N      -4.779517     -3.041959      4.549110
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.970992809662
  N      -4.056884     -4.671195      1.824237
  C      -4.211957     -5.880008      1.054819
  C      -3.006052     -6.811417      1.287227
  N      -2.769623     -7.039317      2.702384
  C      -3.596015     -8.046839      3.346856
  C      -4.260462     -7.505802      4.629260
  N      -4.934375     -6.257225      4.354113
  Mo     -4.052645     -4.414751      3.922068
  N      -2.011806     -4.785120      4.325872
  C      -1.051135     -5.402469      3.438876
  C      -1.405809     -6.882248      3.179832
  H      -0.025090     -5.333815      3.842022
  H      -1.052825     -4.846262      2.490588
  H      -1.310761     -7.430156      4.127828
  H      -0.662663     -7.317467      2.482991
  H      -4.948378     -8.263058      5.040757
  H      -3.491389     -7.329871      5.397832
  H      -4.392268     -8.338550      2.644678
  H      -3.024860     -8.966467      3.588174
  H      -4.311562     -5.668810     -0.022949
  H      -5.141148     -6.377456      1.368152
  H      -2.113413     -6.327276      0.864586
  H      -3.155930     -7.758377      0.728530
  C      -3.357316     -3.603875      1.420907
  C      -2.995885     -3.156896      0.119780
  C      -2.369545     -1.930441      0.005054
  C      -2.089647     -1.160089      1.151031
  C      -2.424938     -1.681610      2.401808
  C      -2.014043     -0.985075      3.648424
  O      -2.054417     -1.438465      4.772356
  C      -1.509365      0.460618      3.480554
  O      -2.169842      1.399662      3.170770
  Br      0.401527      0.615519      4.015486
  N      -3.013776     -2.880172      2.523870
  C      -6.243797     -6.140515      4.057995
  C      -7.296919     -7.065713      4.275287
  C      -8.594455     -6.648924      4.034468
  C      -8.843401     -5.336334      3.612372
  C      -7.748799     -4.496558      3.373115
  C      -8.085763     -3.094159      2.976744
  O      -9.049916     -2.527449      3.445430
  C      -7.238437     -2.376257      1.886122
  O      -6.136033     -2.628739      1.532412
  Br     -8.272109     -0.878550      1.065915
  N      -6.481965     -4.911269      3.513563
  C      -2.035134     -5.009937      5.648287
  C      -1.023612     -5.480440      6.524235
  C      -1.348030     -5.668101      7.856516
  C      -2.646381     -5.401292      8.317908
  C      -3.584940     -4.917539      7.406184
  C      -4.956933     -4.619867      7.900946
  O      -5.490124     -5.233347      8.804824
  C      -5.658353     -3.349524      7.380347
  O      -5.208184     -2.254296      7.500405
  Br     -7.513801     -3.709306      6.797704
  N      -3.290990     -4.736767      6.110206
  H      -3.241006     -3.753470     -0.758684
  H      -2.102087     -1.546902     -0.979938
  H      -1.594917     -0.193445      1.065088
  H      -7.087733     -8.062193      4.664805
  H      -9.428247     -7.331442      4.206661
  H      -9.853289     -4.963440      3.454219
  H      -0.020385     -5.680000      6.150654
  H      -0.589522     -6.025178      8.554968
  H      -2.933946     -5.550891      9.355748
  N      -4.788894     -3.042609      4.548344
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971062420434
  N      -4.054337     -4.671517      1.822163
  C      -4.209755     -5.880108      1.052201
  C      -3.005064     -6.814749      1.287365
  N      -2.770661     -7.043204      2.703184
  C      -3.599093     -8.049422      3.347093
  C      -4.261932     -7.508066      4.629668
  N      -4.934846     -6.258960      4.354638
  Mo     -4.052095     -4.414983      3.920469
  N      -2.010176     -4.787335      4.323251
  C      -1.050442     -5.406218      3.436304
  C      -1.407313     -6.887090      3.181983
  H      -0.024439     -5.337464      3.839172
  H      -1.051840     -4.851918      2.486116
  H      -1.315768     -7.432231      4.133570
  H      -0.662786     -7.327530      2.487207
  H      -4.949715     -8.264691      5.042599
  H      -3.491925     -7.332082      5.397356
  H      -4.395918     -8.338695      2.644688
  H      -3.030065     -8.970494      3.587589
  H      -4.307015     -5.668251     -0.026514
  H      -5.141553     -6.375965      1.363979
  H      -2.109876     -6.333141      0.865321
  H      -3.156148     -7.761635      0.728620
  C      -3.357636     -3.603345      1.418203
  C      -2.998495     -3.154363      0.117386
  C      -2.372970     -1.927382      0.002731
  C      -2.089818     -1.159119      1.147575
  C      -2.423371     -1.682037      2.398641
  C      -2.010149     -0.991383      3.646042
  O      -2.045553     -1.455700      4.766159
  C      -1.516749      0.462377      3.485876
  O      -2.178323      1.393968      3.156211
  Br      0.376947      0.642731      4.066065
  N      -3.011353     -2.880795      2.520466
  C      -6.243089     -6.140590      4.059832
  C      -7.296969     -7.064610      4.278123
  C      -8.594070     -6.646383      4.037422
  C      -8.841847     -5.333401      3.615140
  C      -7.746827     -4.494476      3.375054
  C      -8.083297     -3.092138      2.976710
  O      -9.046014     -2.523863      3.447710
  C      -7.236809     -2.375906      1.886809
  O      -6.134115     -2.628943      1.533570
  Br     -8.265347     -0.879077      1.069432
  N      -6.480131     -4.910433      3.515440
  C      -2.033716     -5.010968      5.645831
  C      -1.021093     -5.476963      6.523517
  C      -1.345571     -5.662411      7.856395
  C      -2.645440     -5.399286      8.316533
  C      -3.584864     -4.919777      7.402884
  C      -4.958998     -4.623736      7.895914
  O      -5.494493     -5.240287      8.797173
  C      -5.658945     -3.350385      7.378565
  O      -5.202227     -2.258278      7.498073
  Br     -7.515870     -3.696106      6.803966
  N      -3.290380     -4.739604      6.106858
  H      -3.245225     -3.749567     -0.761296
  H      -2.105726     -1.543621     -0.982981
  H      -1.593848     -0.194112      1.060497
  H      -7.088175     -8.061362      4.665657
  H      -9.428469     -7.328318      4.208914
  H      -9.851426     -4.959868      3.456418
  H      -0.016487     -5.672743      6.150987
  H      -0.585678     -6.013993      8.556474
  H      -2.933343     -5.546815      9.355245
  N      -4.783682     -3.040412      4.547374
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971081115867
  N      -4.055247     -4.670961      1.820800
  C      -4.210020     -5.879869      1.051139
  C      -3.004740     -6.814270      1.287134
  N      -2.770818     -7.042963      2.702975
  C      -3.599879     -8.048822      3.346565
  C      -4.261537     -7.507681      4.629534
  N      -4.934818     -6.258554      4.355171
  Mo     -4.052732     -4.413308      3.919654
  N      -2.010773     -4.786855      4.323492
  C      -1.051174     -5.405537      3.436466
  C      -1.408050     -6.886629      3.182788
  H      -0.025232     -5.336766      3.839255
  H      -1.052686     -4.851439      2.485961
  H      -1.317410     -7.431310      4.135183
  H      -0.662679     -7.327722      2.488778
  H      -4.948368     -8.264455      5.043833
  H      -3.490643     -7.331166      5.396258
  H      -4.397078     -8.336814      2.644126
  H      -3.031795     -8.970667      3.586205
  H      -4.307296     -5.668304     -0.027858
  H      -5.142001     -6.376007      1.362980
  H      -2.109156     -6.332532      0.865585
  H      -3.155238     -7.761092      0.728105
  C      -3.358552     -3.603173      1.416712
  C      -2.999291     -3.153566      0.116241
  C      -2.373095     -1.926891      0.001745
  C      -2.088178     -1.159623      1.146368
  C      -2.421513     -1.683214      2.397328
  C      -2.008104     -0.994259      3.644906
  O      -2.045908     -1.460675      4.764616
  C      -1.513200      0.460550      3.486941
  O      -2.174352      1.394524      3.162212
  Br      0.381539      0.637924      4.062301
  N      -3.010233     -2.881477      2.518829
  C      -6.242530     -6.140598      4.060787
  C      -7.295847     -7.065287      4.279482
  C      -8.593026     -6.648024      4.038005
  C      -8.841574     -5.335224      3.615164
  C      -7.747244     -4.495369      3.375169
  C      -8.085310     -3.093462      2.975768
  O      -9.049795     -2.526809      3.446131
  C      -7.238152     -2.375396      1.888510
  O      -6.134807     -2.627493      1.536565
  Br     -8.262645     -0.877150      1.073851
  N      -6.480219     -4.910419      3.516352
  C      -2.034779     -5.010261      5.645964
  C      -1.021514     -5.474591      6.523931
  C      -1.345884     -5.660077      7.856799
  C      -2.646285     -5.398743      8.316731
  C      -3.585929     -4.920178      7.403055
  C      -4.960351     -4.624711      7.896036
  O      -5.496073     -5.242868      8.795686
  C      -5.661228     -3.351675      7.379253
  O      -5.203716     -2.260141      7.499097
  Br     -7.516911     -3.694873      6.805125
  N      -3.291601     -4.739671      6.106982
  H      -3.247273     -3.747685     -0.762583
  H      -2.106164     -1.543019     -0.983951
  H      -1.591177     -0.195284      1.059223
  H      -7.086340     -8.061627      4.666914
  H      -9.427036     -7.330591      4.209056
  H      -9.851426     -4.962772      3.455616
  H      -0.016366     -5.668336      6.151636
  H      -0.585350     -6.009723      8.557078
  H      -2.934349     -5.546010      9.355583
  N      -4.781244     -3.037556      4.546276
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971101150826
  N      -4.058948     -4.669368      1.819171
  C      -4.212170     -5.879150      1.050551
  C      -3.004924     -6.811859      1.286814
  N      -2.771199     -7.040394      2.702811
  C      -3.600612     -8.045775      3.346658
  C      -4.260656     -7.504570      4.630178
  N      -4.935142     -6.255909      4.356250
  Mo     -4.053327     -4.410194      3.918943
  N      -2.012492     -4.785137      4.326067
  C      -1.052551     -5.402099      3.438272
  C      -1.408590     -6.883467      3.183015
  H      -0.026582     -5.332959      3.840861
  H      -1.054499     -4.847088      2.488093
  H      -1.317818     -7.429650      4.134934
  H      -0.662336     -7.323337      2.488259
  H      -4.945930     -8.261539      5.046703
  H      -3.488433     -7.326860      5.395299
  H      -4.398377     -8.332934      2.644548
  H      -3.033309     -8.968293      3.585610
  H      -4.310845     -5.668433     -0.028792
  H      -5.143394     -6.376727      1.363609
  H      -2.109823     -6.328345      0.865627
  H      -3.153410     -7.758852      0.727334
  C      -3.360818     -3.602810      1.415328
  C      -3.000299     -3.152259      0.115664
  C      -2.371900     -1.926662      0.001937
  C      -2.084290     -1.161763      1.146739
  C      -2.418460     -1.685892      2.397208
  C      -2.005691     -0.997526      3.644139
  O      -2.051044     -1.460955      4.765237
  C      -1.504381      0.455082      3.487968
  O      -2.163568      1.398670      3.189505
  Br      0.407181      0.608394      4.016938
  N      -3.009685     -2.882966      2.517843
  C      -6.242523     -6.140488      4.059852
  C      -7.293606     -7.068296      4.276020
  C      -8.591466     -6.654419      4.032287
  C      -8.842974     -5.342102      3.609948
  C      -7.750625     -4.499015      3.372277
  C      -8.092357     -3.097477      2.973837
  O      -9.060769     -2.535376      3.441686
  C      -7.243741     -2.373595      1.891982
  O      -6.139153     -2.623007      1.541126
  Br     -8.265086     -0.871204      1.085767
  N      -6.482613     -4.910800      3.515339
  C      -2.036651     -5.008421      5.648742
  C      -1.022498     -5.472701      6.525975
  C      -1.345724     -5.658185      7.859282
  C      -2.645793     -5.397107      8.319964
  C      -3.586249     -4.918668      7.406651
  C      -4.960555     -4.623074      7.900960
  O      -5.493767     -5.236731      8.806095
  C      -5.664325     -3.353536      7.380073
  O      -5.207764     -2.261724      7.497179
  Br     -7.518521     -3.700232      6.805735
  N      -3.292896     -4.737137      6.110335
  H      -3.249521     -3.744977     -0.763780
  H      -2.103704     -1.542958     -0.983784
  H      -1.584168     -0.199156      1.060199
  H      -7.081919     -8.064049      4.662911
  H      -9.423929     -7.339452      4.200803
  H      -9.853676     -4.972598      3.448882
  H      -0.017611     -5.666122      6.152751
  H      -0.584497     -6.007359      8.559218
  H      -2.933369     -5.544117      9.359228
  N      -4.782027     -3.033521      4.544759
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971129987203
  N      -4.066808     -4.666149      1.817400
  C      -4.216460     -5.877495      1.050508
  C      -3.005017     -6.805007      1.286255
  N      -2.770816     -7.032929      2.702160
  C      -3.599607     -8.039046      3.345819
  C      -4.258328     -7.498811      4.630069
  N      -4.935623     -6.251148      4.357615
  Mo     -4.055806     -4.404081      3.918526
  N      -2.017022     -4.779997      4.331488
  C      -1.055778     -5.393175      3.442845
  C      -1.408867     -6.874584      3.183355
  H      -0.030034     -5.323339      3.845569
  H      -1.058492     -4.836077      2.493874
  H      -1.316992     -7.423825      4.133593
  H      -0.661328     -7.310370      2.487314
  H      -4.941048     -8.257026      5.048555
  H      -3.484987     -7.319456      5.393624
  H      -4.397847     -8.325625      2.644056
  H      -3.032198     -8.961872      3.583262
  H      -4.317968     -5.668402     -0.028958
  H      -5.145128     -6.378451      1.365740
  H      -2.111966     -6.317033      0.865844
  H      -3.149016     -7.752347      0.726244
  C      -3.364933     -3.602048      1.414267
  C      -3.001072     -3.151111      0.115674
  C      -2.368128     -1.927750      0.003180
  C      -2.077592     -1.165317      1.148988
  C      -2.414395     -1.689743      2.398362
  C      -2.004795     -0.998704      3.644260
  O      -2.066105     -1.451224      4.769196
  C      -1.478661      0.444331      3.484382
  O      -2.129434      1.410111      3.245043
  Br      0.465396      0.539340      3.903644
  N      -3.010653     -2.884464      2.517654
  C      -6.242525     -6.140619      4.058463
  C      -7.289636     -7.073806      4.272184
  C      -8.588788     -6.666640      4.024907
  C      -8.845881     -5.355477      3.602078
  C      -7.757261     -4.506574      3.367721
  C      -8.105902     -3.106380      2.969789
  O      -9.083104     -2.553511      3.431205
  C      -7.253079     -2.370899      1.899210
  O      -6.146654     -2.615980      1.551152
  Br     -8.268073     -0.860527      1.103799
  N      -6.487441     -4.912117      3.513971
  C      -2.041634     -5.003895      5.653983
  C      -1.026376     -5.469440      6.529411
  C      -1.347729     -5.657036      7.862797
  C      -2.647076     -5.396115      8.325244
  C      -3.588463     -4.916045      7.413866
  C      -4.961528     -4.620369      7.910976
  O      -5.490157     -5.229646      8.821396
  C      -5.672831     -3.358043      7.382930
  O      -5.224405     -2.262531      7.497420
  Br     -7.521693     -3.719761      6.803357
  N      -3.297091     -4.732179      6.117249
  H      -3.251541     -3.742131     -0.764669
  H      -2.097754     -1.544438     -0.982151
  H      -1.572846     -0.204705      1.064089
  H      -7.074255     -8.068363      4.659416
  H      -9.418206     -7.356074      4.190790
  H      -9.858180     -4.991548      3.438421
  H      -0.021966     -5.662398      6.154469
  H      -0.585611     -6.007390      8.561164
  H      -2.933763     -5.544306      9.364595
  N      -4.783441     -3.027466      4.542979
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971156737156
  N      -4.076556     -4.662083      1.815952
  C      -4.221744     -5.875400      1.051240
  C      -3.005291     -6.796360      1.286244
  N      -2.770249     -7.022644      2.702236
  C      -3.597335     -8.030095      3.346164
  C      -4.255530     -7.490687      4.630730
  N      -4.936398     -6.244571      4.359212
  Mo     -4.058036     -4.397733      3.918402
  N      -2.022251     -4.773666      4.338816
  C      -1.058917     -5.381990      3.449231
  C      -1.408341     -6.863103      3.183290
  H      -0.033503     -5.311401      3.852503
  H      -1.062205     -4.821725      2.502285
  H      -1.313763     -7.417016      4.130240
  H      -0.660525     -7.292797      2.484318
  H      -4.935855     -8.250357      5.050450
  H      -3.481806     -7.309382      5.393288
  H      -4.395784     -8.317433      2.645018
  H      -3.028666     -8.952311      3.582629
  H      -4.326524     -5.668273     -0.028284
  H      -5.147302     -6.380318      1.369072
  H      -2.115154     -6.302710      0.866362
  H      -3.143661     -7.744481      0.726098
  C      -3.369790     -3.600842      1.413760
  C      -3.002558     -3.149520      0.116316
  C      -2.364402     -1.928800      0.005523
  C      -2.070172     -1.169676      1.152650
  C      -2.409958     -1.694097      2.400679
  C      -2.003970     -0.999429      3.644919
  O      -2.085715     -1.435948      4.775084
  C      -1.445900      0.429266      3.481801
  O      -2.076412      1.424110      3.324940
  Br      0.531960      0.440156      3.744024
  N      -3.012684     -2.885829      2.518382
  C      -6.243178     -6.140793      4.054705
  C      -7.285133     -7.081099      4.263486
  C      -8.586060     -6.682724      4.011486
  C      -8.850341     -5.372898      3.589399
  C      -7.766419     -4.516511      3.360302
  C      -8.123634     -3.117494      2.965898
  O      -9.111039     -2.576406      3.419162
  C      -7.266182     -2.366958      1.908483
  O      -6.157993     -2.607104      1.562305
  Br     -8.277271     -0.846078      1.128908
  N      -6.494397     -4.913836      3.510410
  C      -2.046734     -4.998098      5.661222
  C      -1.030834     -5.466004      6.534522
  C      -1.349913     -5.655792      7.868017
  C      -2.647875     -5.393541      8.332794
  C      -3.589985     -4.910965      7.423582
  C      -4.961150     -4.614565      7.924112
  O      -5.483228     -5.215753      8.843547
  C      -5.681685     -3.362534      7.385912
  O      -5.245318     -2.261721      7.495851
  Br     -7.524419     -3.748046      6.798729
  N      -3.301065     -4.725216      6.126618
  H      -3.254361     -3.738635     -0.764776
  H      -2.092360     -1.545451     -0.978844
  H      -1.559545     -0.211602      1.069893
  H      -7.065101     -8.074775      4.650418
  H      -9.411407     -7.377974      4.173454
  H      -9.864542     -5.015632      3.423038
  H      -0.027399     -5.659858      6.157463
  H      -0.587288     -6.008758      8.564300
  H      -2.933414     -5.543148      9.372104
  N      -4.788134     -3.022121      4.541539
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971171179799
  N      -4.076934     -4.662129      1.816116
  C      -4.221712     -5.875684      1.051654
  C      -3.005227     -6.795485      1.286486
  N      -2.770229     -7.020988      2.702576
  C      -3.596818     -8.029088      3.346370
  C      -4.255765     -7.490050      4.630837
  N      -4.937055     -6.244014      4.359504
  Mo     -4.057844     -4.398740      3.918396
  N      -2.021983     -4.773627      4.339200
  C      -1.058242     -5.381731      3.449930
  C      -1.407882     -6.862329      3.183004
  H      -0.032996     -5.311649      3.853738
  H      -1.061115     -4.820958      2.503491
  H      -1.312590     -7.416702      4.129182
  H      -0.661074     -7.291402      2.483388
  H      -4.936383     -8.250000      5.049575
  H      -3.482790     -7.308910      5.394131
  H      -4.395041     -8.316925      2.645106
  H      -3.027459     -8.950893      3.582881
  H      -4.326688     -5.668960     -0.027612
  H      -5.146575     -6.380800      1.369629
  H      -2.115736     -6.301287      0.866760
  H      -3.143052     -7.743800      0.726654
  C      -3.370294     -3.600572      1.413716
  C      -3.003851     -3.149073      0.116004
  C      -2.365422     -1.928460      0.005289
  C      -2.071029     -1.169298      1.152692
  C      -2.410198     -1.693834      2.400836
  C      -2.004814     -0.999126      3.645727
  O      -2.086734     -1.435701      4.775497
  C      -1.440588      0.427246      3.482911
  O      -2.065886      1.426691      3.336371
  Br      0.540349      0.424877      3.727794
  N      -3.013215     -2.885509      2.518364
  C      -6.243980     -6.140926      4.053783
  C      -7.285520     -7.081870      4.261336
  C      -8.586714     -6.684350      4.009039
  C      -8.851614     -5.374456      3.587813
  C      -7.768015     -4.517377      3.359592
  C      -8.125888     -3.118256      2.966499
  O      -9.113733     -2.578238      3.419570
  C      -7.268228     -2.366091      1.909754
  O      -6.160456     -2.607001      1.563024
  Br     -8.279752     -0.843537      1.131797
  N      -6.495838     -4.913916      3.509720
  C      -2.046001     -4.997193      5.661776
  C      -1.030248     -5.464014      6.535747
  C      -1.349273     -5.653087      7.869355
  C      -2.647408     -5.391176      8.333941
  C      -3.589579     -4.909809      7.424061
  C      -4.961017     -4.614448      7.924037
  O      -5.482075     -5.215198      8.844626
  C      -5.683006     -3.363353      7.385322
  O      -5.249142     -2.261531      7.494945
  Br     -7.525770     -3.753443      6.797445
  N      -3.300656     -4.725119      6.127055
  H      -3.255291     -3.738430     -0.765244
  H      -2.093380     -1.545091     -0.979160
  H      -1.559811     -0.211513      1.069900
  H      -7.065075     -8.076070      4.647485
  H      -9.411582     -7.380280      4.170442
  H      -9.865927     -5.017465      3.421525
  H      -0.026588     -5.657478      6.159014
  H      -0.586518     -6.005311      8.565817
  H      -2.933081     -5.540602      9.373170
  N      -4.788366     -3.023697      4.542238
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971196490062
  N      -4.075434     -4.661908      1.816820
  C      -4.219512     -5.875546      1.052008
  C      -3.003530     -6.795209      1.288220
  N      -2.769739     -7.019335      2.704914
  C      -3.595419     -8.028917      3.347889
  C      -4.257772     -7.490489      4.630976
  N      -4.938734     -6.244483      4.358670
  Mo     -4.057271     -4.401555      3.918197
  N      -2.020993     -4.773592      4.338616
  C      -1.055888     -5.382211      3.450682
  C      -1.406474     -6.862659      3.184351
  H      -0.031238     -5.312373      3.856123
  H      -1.057136     -4.821520      2.504289
  H      -1.311273     -7.416749      4.130564
  H      -0.661001     -7.292929      2.484199
  H      -4.940331     -8.250809      5.045748
  H      -3.487739     -7.310304      5.397460
  H      -4.392186     -8.318967      2.645687
  H      -3.024042     -8.949095      3.586047
  H      -4.322844     -5.668721     -0.027297
  H      -5.144958     -6.380213      1.368669
  H      -2.113701     -6.301274      0.868876
  H      -3.141005     -7.744084      0.729385
  C      -3.369987     -3.599021      1.414015
  C      -3.006896     -3.147133      0.115398
  C      -2.370267     -1.925493      0.004613
  C      -2.075479     -1.166024      1.152104
  C      -2.410934     -1.691292      2.400509
  C      -2.004279     -0.996953      3.645613
  O      -2.084785     -1.433117      4.775565
  C      -1.430504      0.424483      3.483580
  O      -2.044511      1.432499      3.353637
  Br      0.556190      0.394662      3.699241
  N      -3.013520     -2.883529      2.518479
  C      -6.245901     -6.141181      4.052532
  C      -7.287212     -7.082534      4.258121
  C      -8.588727     -6.685948      4.005827
  C      -8.853995     -5.375681      3.586603
  C      -7.770531     -4.517744      3.360355
  C      -8.129306     -3.118495      2.969246
  O      -9.117443     -2.579535      3.422194
  C      -7.271245     -2.364751      1.913030
  O      -6.164642     -2.608739      1.564942
  Br     -8.284015     -0.840159      1.135896
  N      -6.498208     -4.913258      3.510471
  C      -2.043795     -4.995541      5.661398
  C      -1.028577     -5.459391      6.537247
  C      -1.348211     -5.646781      7.870900
  C      -2.647288     -5.386803      8.334401
  C      -3.589418     -4.908610      7.422687
  C      -4.961698     -4.615821      7.921627
  O      -5.481834     -5.218668      8.841422
  C      -5.686966     -3.366452      7.383960
  O      -5.259831     -2.261939      7.496618
  Br     -7.528471     -3.764544      6.793143
  N      -3.299667     -4.726590      6.125719
  H      -3.258193     -3.737040     -0.765417
  H      -2.100730     -1.540889     -0.979578
  H      -1.564726     -0.207549      1.068985
  H      -7.066362     -8.078224      4.641563
  H      -9.412957     -7.382887      4.165862
  H      -9.868207     -5.018430      3.420198
  H      -0.023985     -5.651184      6.161910
  H      -0.585251     -5.996645      8.568202
  H      -2.933627     -5.535832      9.373392
  N      -4.788192     -3.027525      4.544311
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971214456727
  N      -4.075009     -4.660790      1.817250
  C      -4.218076     -5.874515      1.052074
  C      -3.002481     -6.793548      1.289663
  N      -2.769987     -7.016757      2.706781
  C      -3.595079     -8.027922      3.348568
  C      -4.259684     -7.490777      4.631161
  N      -4.941254     -6.244968      4.358584
  Mo     -4.057473     -4.403932      3.917949
  N      -2.020479     -4.773099      4.338448
  C      -1.054493     -5.381814      3.451561
  C      -1.406215     -6.861819      3.185813
  H      -0.030304     -5.312466      3.858349
  H      -1.054568     -4.821179      2.505186
  H      -1.311404     -7.414955      4.132380
  H      -0.661951     -7.293509      2.485886
  H      -4.942672     -8.251852      5.043890
  H      -3.491344     -7.310538      5.399328
  H      -4.390845     -8.318700      2.645538
  H      -3.022377     -8.947216      3.586826
  H      -4.319878     -5.667637     -0.027191
  H      -5.143754     -6.379137      1.367346
  H      -2.112505     -6.299675      0.871154
  H      -3.139234     -7.742761      0.731352
  C      -3.371046     -3.596737      1.414143
  C      -3.010692     -3.143597      0.114891
  C      -2.373844     -1.922136      0.003810
  C      -2.076929     -1.163883      1.151397
  C      -2.410311     -1.690034      2.400256
  C      -2.000938     -0.997415      3.644917
  O      -2.082914     -1.432494      4.775256
  C      -1.414709      0.419623      3.482861
  O      -2.017983      1.436225      3.372228
  Br      0.575253      0.365097      3.668306
  N      -3.013583     -2.881893      2.518473
  C      -6.248319     -6.141885      4.051903
  C      -7.288815     -7.084339      4.255615
  C      -8.590707     -6.689310      4.002545
  C      -8.856950     -5.378930      3.584538
  C      -7.774103     -4.519572      3.360062
  C      -8.134538     -3.120395      2.970131
  O      -9.123958     -2.583085      3.422252
  C      -7.275302     -2.364482      1.916637
  O      -6.169420     -2.610384      1.567633
  Br     -8.286326     -0.836703      1.143300
  N      -6.501392     -4.913345      3.511082
  C      -2.042807     -4.993431      5.661415
  C      -1.026755     -5.452535      6.538872
  C      -1.346464     -5.638041      7.872775
  C      -2.646781     -5.381323      8.335227
  C      -3.589931     -4.908121      7.421731
  C      -4.963439     -4.619248      7.920102
  O      -5.481394     -5.223109      8.841206
  C      -5.692911     -3.371887      7.383410
  O      -5.270787     -2.265978      7.497159
  Br     -7.533126     -3.776688      6.792517
  N      -3.299977     -4.728364      6.124525
  H      -3.262605     -3.733073     -0.766009
  H      -2.105019     -1.536961     -0.980897
  H      -1.564601     -0.206333      1.067960
  H      -7.066990     -8.080776      4.637052
  H      -9.414034     -7.387619      4.161078
  H      -9.871244     -5.022211      3.417515
  H      -0.021121     -5.641165      6.164558
  H      -0.582524     -5.983663      8.571166
  H      -2.933363     -5.529251      9.374395
  N      -4.787931     -3.030217      4.545729
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971237371436
  N      -4.072398     -4.659837      1.817561
  C      -4.214618     -5.873038      1.050979
  C      -3.000469     -6.793247      1.292123
  N      -2.771586     -7.015511      2.710306
  C      -3.597463     -8.028111      3.349467
  C      -4.263325     -7.492380      4.631798
  N      -4.944938     -6.246378      4.359293
  Mo     -4.056326     -4.408554      3.917455
  N      -2.018496     -4.774065      4.337648
  C      -1.051979     -5.384708      3.452276
  C      -1.407375     -6.864558      3.189959
  H      -0.028416     -5.316237      3.860825
  H      -1.049822     -4.825440      2.504820
  H      -1.315841     -7.414846      4.138953
  H      -0.663983     -7.301745      2.491938
  H      -4.946533     -8.253838      5.043390
  H      -3.495956     -7.312061      5.400928
  H      -4.392444     -8.317798      2.645081
  H      -3.024663     -8.947521      3.587015
  H      -4.312458     -5.665238     -0.028587
  H      -5.142179     -6.376929      1.362670
  H      -2.108754     -6.300772      0.875489
  H      -3.136755     -7.742848      0.734370
  C      -3.372455     -3.593248      1.413996
  C      -3.018493     -3.136975      0.114115
  C      -2.383228     -1.914632      0.002760
  C      -2.080692     -1.159473      1.150058
  C      -2.408485     -1.688609      2.399383
  C      -1.993125     -1.000212      3.643486
  O      -2.075640     -1.436191      4.773798
  C      -1.396216      0.413397      3.484415
  O      -1.987933      1.438245      3.392895
  Br      0.596379      0.334034      3.643127
  N      -3.011806     -2.880205      2.517861
  C      -6.251492     -6.142919      4.051401
  C      -7.291159     -7.086866      4.251456
  C      -8.593249     -6.693185      3.996915
  C      -8.860271     -5.382298      3.581330
  C      -7.777928     -4.521361      3.359768
  C      -8.140083     -3.121734      2.972111
  O      -9.130204     -2.586188      3.424601
  C      -7.279975     -2.364188      1.920661
  O      -6.175468     -2.613301      1.569954
  Br     -8.287496     -0.831877      1.153326
  N      -6.504844     -4.913354      3.511998
  C      -2.039996     -4.990708      5.661272
  C      -1.021891     -5.440247      6.541546
  C      -1.342022     -5.621786      7.875922
  C      -2.644521     -5.371264      8.336206
  C      -3.589536     -4.907327      7.419743
  C      -4.965659     -4.625196      7.915524
  O      -5.483286     -5.233844      8.833297
  C      -5.699659     -3.379212      7.381463
  O      -5.281784     -2.272275      7.498565
  Br     -7.538042     -3.787752      6.788968
  N      -3.299293     -4.731885      6.122125
  H      -3.273522     -3.724593     -0.766874
  H      -2.119236     -1.526889     -0.982149
  H      -1.567876     -0.202322      1.066310
  H      -7.068211     -8.084137      4.630397
  H      -9.415728     -7.393149      4.152367
  H      -9.874547     -5.025940      3.413464
  H      -0.014582     -5.623679      6.169372
  H      -0.576338     -5.959189      8.576510
  H      -2.931355     -5.516622      9.375777
  N      -4.784679     -3.034417      4.546642
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971252062624
  N      -4.071739     -4.657871      1.817939
  C      -4.213236     -5.870546      1.050294
  C      -2.999154     -6.791044      1.293033
  N      -2.772356     -7.013855      2.711565
  C      -3.598873     -8.027677      3.348393
  C      -4.265347     -7.493512      4.630852
  N      -4.947456     -6.247630      4.358728
  Mo     -4.056132     -4.410388      3.917114
  N      -2.018274     -4.773340      4.338216
  C      -1.051434     -5.384567      3.453616
  C      -1.408405     -6.864356      3.192594
  H      -0.028349     -5.316434      3.863294
  H      -1.048130     -4.825815      2.505788
  H      -1.319184     -7.413033      4.142935
  H      -0.664672     -7.304256      2.496364
  H      -4.947748     -8.255552      5.042672
  H      -3.497877     -7.312661      5.399866
  H      -4.393221     -8.316245      2.642869
  H      -3.026176     -8.947391      3.584966
  H      -4.309223     -5.662010     -0.029381
  H      -5.141483     -6.374871      1.359991
  H      -2.106541     -6.298548      0.877879
  H      -3.134567     -7.740553      0.734879
  C      -3.373712     -3.590083      1.414415
  C      -3.023488     -3.131691      0.114340
  C      -2.387819     -1.909493      0.002465
  C      -2.080509     -1.156954      1.150016
  C      -2.405157     -1.688245      2.399496
  C      -1.985218     -1.001349      3.642426
  O      -2.072400     -1.433021      4.774387
  C      -1.375757      0.406763      3.482799
  O      -1.956119      1.439792      3.416251
  Br      0.619437      0.300104      3.597613
  N      -3.009555     -2.879139      2.518311
  C      -6.253640     -6.144190      4.051656
  C      -7.291855     -7.090369      4.248987
  C      -8.594228     -6.698670      3.993315
  C      -8.863021     -5.387847      3.578920
  C      -7.781866     -4.524724      3.359782
  C      -8.146251     -3.125423      2.972055
  O      -9.139309     -2.592702      3.422358
  C      -7.283716     -2.365140      1.925682
  O      -6.179386     -2.615184      1.574665
  Br     -8.286308     -0.827974      1.164133
  N      -6.508092     -4.914197      3.513743
  C      -2.040484     -4.988173      5.662220
  C      -1.020448     -5.430808      6.543861
  C      -1.340750     -5.609744      7.878626
  C      -2.644590     -5.363587      8.337227
  C      -3.591422     -4.906577      7.419194
  C      -4.969065     -4.629426      7.914716
  O      -5.484464     -5.239497      8.833333
  C      -5.708090     -3.386239      7.381333
  O      -5.293480     -2.278305      7.499550
  Br     -7.544671     -3.798518      6.791001
  N      -3.301186     -4.733666      6.121060
  H      -3.282218     -3.717319     -0.766805
  H      -2.126901     -1.520230     -0.982822
  H      -1.566689     -0.200268      1.066612
  H      -7.067398     -8.087333      4.626915
  H      -9.415587     -7.400557      4.146163
  H      -9.877661     -5.033109      3.409752
  H      -0.012099     -5.610534      6.172759
  H      -0.573951     -5.941372      8.580830
  H      -2.931427     -5.506714      9.377221
  N      -4.782274     -3.035366      4.546589
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971263561974
  N      -4.068365     -4.658628      1.818413
  C      -4.210987     -5.869884      1.048972
  C      -2.998589     -6.792861      1.293379
  N      -2.774184     -7.016400      2.712397
  C      -3.602475     -8.030120      3.347195
  C      -4.267311     -7.496539      4.630481
  N      -4.948898     -6.250210      4.359273
  Mo     -4.053939     -4.414859      3.917183
  N      -2.015916     -4.776178      4.337570
  C      -1.050246     -5.389961      3.453492
  C      -1.410504     -6.869394      3.194885
  H      -0.027236     -5.323124      3.863500
  H      -1.045855     -4.832403      2.504870
  H      -1.324410     -7.415657      4.147001
  H      -0.666791     -7.313462      2.501062
  H      -4.948863     -8.258221      5.044287
  H      -3.498175     -7.315510      5.397848
  H      -4.397131     -8.315794      2.641038
  H      -3.031668     -8.951372      3.581996
  H      -4.304260     -5.660020     -0.030806
  H      -5.140892     -6.373407      1.356056
  H      -2.104366     -6.301957      0.879514
  H      -3.134710     -7.742077      0.734760
  C      -3.374348     -3.588318      1.414801
  C      -3.030071     -3.127101      0.114461
  C      -2.395866     -1.904099      0.001967
  C      -2.083444     -1.154063      1.149565
  C      -2.403659     -1.687962      2.399446
  C      -1.978251     -1.004640      3.642596
  O      -2.063312     -1.439730      4.773456
  C      -1.370834      0.405151      3.485675
  O      -1.954304      1.436295      3.414029
  Br      0.622904      0.306320      3.616939
  N      -3.006601     -2.879256      2.518483
  C      -6.254879     -6.145721      4.051816
  C      -7.293129     -7.092685      4.245781
  C      -8.595245     -6.700129      3.989943
  C      -8.863802     -5.388597      3.577738
  C      -7.782359     -4.525592      3.360066
  C      -8.145750     -3.125325      2.973927
  O      -9.137338     -2.591738      3.426187
  C      -7.283489     -2.366781      1.926306
  O      -6.180065     -2.618583      1.573638
  Br     -8.283619     -0.827285      1.167907
  N      -6.508681     -4.915384      3.514239
  C      -2.038447     -4.988163      5.662236
  C      -1.016805     -5.423419      6.545684
  C      -1.337756     -5.598460      7.880907
  C      -2.642773     -5.355321      8.337601
  C      -3.590822     -4.905237      7.417625
  C      -4.970476     -4.631678      7.909791
  O      -5.488599     -5.246254      8.822980
  C      -5.707501     -3.385930      7.379400
  O      -5.287444     -2.280157      7.498504
  Br     -7.546088     -3.789991      6.791671
  N      -3.300361     -4.736376      6.119046
  H      -3.293326     -3.710583     -0.766798
  H      -2.139543     -1.512882     -0.983918
  H      -1.570723     -0.197141      1.066057
  H      -7.068693     -8.089639      4.623040
  H      -9.416856     -7.402227      4.140493
  H      -9.878383     -5.033543      3.408892
  H      -0.007623     -5.601076      6.176178
  H      -0.570256     -5.924309      8.585113
  H      -2.929569     -5.495313      9.378007
  N      -4.778441     -3.038268      4.545779
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971274205613
  N      -4.068751     -4.658275      1.819108
  C      -4.211141     -5.868901      1.049027
  C      -2.998083     -6.791216      1.293089
  N      -2.774650     -7.015747      2.712220
  C      -3.603824     -8.029793      3.345512
  C      -4.267620     -7.496932      4.629535
  N      -4.949585     -6.250613      4.359368
  Mo     -4.052576     -4.415988      3.917954
  N      -2.016008     -4.776313      4.339995
  C      -1.050655     -5.390271      3.455773
  C      -1.411329     -6.869460      3.196100
  H      -0.027690     -5.324044      3.865919
  H      -1.045852     -4.832229      2.507448
  H      -1.326590     -7.416181      4.148112
  H      -0.666964     -7.313693      2.502933
  H      -4.948251     -8.258762      5.044543
  H      -3.497302     -7.315858      5.395733
  H      -4.398795     -8.313513      2.638937
  H      -3.034072     -8.952120      3.578713
  H      -4.304346     -5.658745     -0.030651
  H      -5.140529     -6.373388      1.355798
  H      -2.104208     -6.298907      0.880304
  H      -3.132854     -7.740004      0.733509
  C      -3.375882     -3.587162      1.415567
  C      -3.035430     -3.124038      0.115227
  C      -2.400755     -1.901245      0.002558
  C      -2.083323     -1.153816      1.150594
  C      -2.401102     -1.689272      2.400212
  C      -1.973799     -1.005865      3.643194
  O      -2.063024     -1.437279      4.775070
  C      -1.360024      0.400139      3.486086
  O      -1.937671      1.435530      3.433229
  Br      0.635740      0.286000      3.580662
  N      -3.004690     -2.880164      2.519385
  C      -6.255553     -6.147038      4.050736
  C      -7.292359     -7.096682      4.240515
  C      -8.594767     -6.705753      3.983601
  C      -8.865206     -5.393938      3.573501
  C      -7.784852     -4.528975      3.358645
  C      -8.149160     -3.128427      2.974278
  O      -9.142719     -2.597294      3.425020
  C      -7.285189     -2.366677      1.930190
  O      -6.181892     -2.618203      1.577007
  Br     -8.282087     -0.822424      1.177343
  N      -6.510718     -4.916934      3.513975
  C      -2.038910     -4.987125      5.665139
  C      -1.016572     -5.419322      6.549053
  C      -1.337259     -5.592312      7.884708
  C      -2.642314     -5.349513      8.340859
  C      -3.591149     -4.902568      7.420297
  C      -4.971545     -4.630110      7.910799
  O      -5.490496     -5.244761      8.823102
  C      -5.708032     -3.384909      7.378198
  O      -5.285781     -2.279476      7.494974
  Br     -7.547072     -3.788028      6.791490
  N      -3.301137     -4.735817      6.121333
  H      -3.303145     -3.705448     -0.766130
  H      -2.148051     -1.508518     -0.983377
  H      -1.570043     -0.197038      1.067685
  H      -7.066898     -8.093608      4.616715
  H      -9.415459     -7.409607      4.131120
  H      -9.880309     -5.040629      3.404124
  H      -0.007337     -5.597266      6.179886
  H      -0.569540     -5.916239      8.589625
  H      -2.928613     -5.487766      9.381541
  N      -4.776601     -3.038704      4.544901
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971283537958
  N      -4.067356     -4.659187      1.820300
  C      -4.210850     -5.869018      1.049674
  C      -2.997738     -6.791577      1.292324
  N      -2.774152     -7.017677      2.711147
  C      -3.603951     -8.031510      3.343804
  C      -4.267607     -7.498755      4.628039
  N      -4.949196     -6.252338      4.358099
  Mo     -4.050753     -4.417706      3.918723
  N      -2.014963     -4.777459      4.341168
  C      -1.050412     -5.392178      3.456883
  C      -1.411133     -6.870987      3.195989
  H      -0.027238     -5.326942      3.866727
  H      -1.045425     -4.833604      2.509029
  H      -1.326830     -7.418185      4.147396
  H      -0.666322     -7.314456      2.503251
  H      -4.948284     -8.260452      5.043207
  H      -3.496850     -7.318190      5.393978
  H      -4.398983     -8.314172      2.636953
  H      -3.035042     -8.954466      3.576362
  H      -4.304591     -5.658677     -0.029749
  H      -5.139728     -6.373727      1.356957
  H      -2.104266     -6.298481      0.879815
  H      -3.132501     -7.739750      0.731707
  C      -3.375513     -3.587129      1.416557
  C      -3.039378     -3.122968      0.115566
  C      -2.404903     -1.900123      0.002133
  C      -2.084530     -1.153461      1.150652
  C      -2.399565     -1.689625      2.400418
  C      -1.971219     -1.005825      3.643790
  O      -2.059322     -1.437384      4.775415
  C      -1.359479      0.400326      3.486361
  O      -1.940262      1.433869      3.431898
  Br      0.636407      0.291161      3.582049
  N      -3.001904     -2.881268      2.520430
  C      -6.255554     -6.148209      4.050497
  C      -7.292181     -7.098848      4.237473
  C      -8.594600     -6.707525      3.981185
  C      -8.865395     -5.395077      3.573111
  C      -7.785023     -4.529941      3.359611
  C      -8.147895     -3.129034      2.975885
  O      -9.141214     -2.597245      3.426421
  C      -7.283058     -2.367438      1.932333
  O      -6.179999     -2.619565      1.578558
  Br     -8.278326     -0.820701      1.181123
  N      -6.511005     -4.917963      3.515234
  C      -2.038843     -4.987881      5.666517
  C      -1.017095     -5.418768      6.551058
  C      -1.338472     -5.590019      7.886785
  C      -2.643658     -5.346382      8.341864
  C      -3.592174     -4.900975      7.420494
  C      -4.973268     -4.628634      7.908874
  O      -5.494286     -5.244667      8.819278
  C      -5.705503     -3.380409      7.377169
  O      -5.276900     -2.276832      7.492065
  Br     -7.547652     -3.775740      6.795029
  N      -3.301420     -4.736185      6.121536
  H      -3.311275     -3.703217     -0.765528
  H      -2.155787     -1.506356     -0.984170
  H      -1.572021     -0.196089      1.067626
  H      -7.066902     -8.096466      4.611964
  H      -9.415294     -7.411783      4.127019
  H      -9.880663     -5.042014      3.404087
  H      -0.007712     -5.597612      6.182588
  H      -0.571500     -5.913287      8.592633
  H      -2.930172     -5.483390      9.382504
  N      -4.773718     -3.039055      4.543740
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971289348538
  N      -4.067320     -4.659530      1.821128
  C      -4.210757     -5.869267      1.050476
  C      -2.997070     -6.791097      1.292710
  N      -2.773547     -7.017487      2.711540
  C      -3.603285     -8.031522      3.343879
  C      -4.267929     -7.498924      4.627761
  N      -4.949499     -6.252579      4.357558
  Mo     -4.049620     -4.418659      3.919589
  N      -2.014486     -4.777408      4.342969
  C      -1.050087     -5.392097      3.458629
  C      -1.410490     -6.870687      3.196584
  H      -0.026815     -5.327418      3.868310
  H      -1.044947     -4.832903      2.511171
  H      -1.326033     -7.418855      4.147286
  H      -0.665557     -7.312999      2.503395
  H      -4.949094     -8.260827      5.041785
  H      -3.497966     -7.318764      5.394589
  H      -4.398010     -8.314231      2.636710
  H      -3.034350     -8.954400      3.576509
  H      -4.304890     -5.659146     -0.028928
  H      -5.139211     -6.374360      1.358261
  H      -2.104138     -6.296853      0.880509
  H      -3.130916     -7.739167      0.731713
  C      -3.375912     -3.586978      1.417207
  C      -3.043390     -3.121703      0.115561
  C      -2.408532     -1.899188      0.001775
  C      -2.085311     -1.153649      1.150519
  C      -2.398363     -1.690137      2.400453
  C      -1.969839     -1.005991      3.643729
  O      -2.058235     -1.436898      4.775426
  C      -1.356050      0.398947      3.485846
  O      -1.934827      1.434029      3.439054
  Br      0.640537      0.285228      3.565480
  N      -3.000318     -2.882120      2.521032
  C      -6.256164     -6.148864      4.049337
  C      -7.292112     -7.100850      4.233406
  C      -8.594788     -6.710368      3.976747
  C      -8.866588     -5.397503      3.570592
  C      -7.786648     -4.531358      3.358940
  C      -8.149493     -3.130196      2.976822
  O      -9.143414     -2.599223      3.426678
  C      -7.283790     -2.366507      1.934965
  O      -6.181055     -2.619111      1.580497
  Br     -8.277572     -0.816482      1.187812
  N      -6.512590     -4.918446      3.515367
  C      -2.038421     -4.987846      5.668338
  C      -1.017285     -5.418433      6.553416
  C      -1.338893     -5.589094      7.889119
  C      -2.644218     -5.345162      8.343870
  C      -3.592338     -4.900095      7.421949
  C      -4.973766     -4.627305      7.908700
  O      -5.496644     -5.244433      8.816999
  C      -5.702934     -3.377097      7.376745
  O      -5.271066     -2.274581      7.490444
  Br     -7.546518     -3.768616      6.794831
  N      -3.301217     -4.736235      6.123077
  H      -3.318194     -3.701041     -0.765374
  H      -2.161433     -1.504703     -0.984933
  H      -1.572014     -0.196696      1.067090
  H      -7.066496     -8.099474      4.605392
  H      -9.414887     -7.415695      4.120644
  H      -9.882109     -5.045238      3.401439
  H      -0.007765     -5.597547      6.185402
  H      -0.572147     -5.912168      8.595312
  H      -2.930782     -5.481899      9.384489
  N      -4.772804     -3.039325      4.543291
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971296844178
  N      -4.065948     -4.660293      1.822424
  C      -4.209619     -5.870144      1.051975
  C      -2.995651     -6.791223      1.293989
  N      -2.772412     -7.017817      2.712817
  C      -3.602229     -8.032065      3.344728
  C      -4.269039     -7.499564      4.627705
  N      -4.950140     -6.253068      4.356634
  Mo     -4.047599     -4.420259      3.920554
  N      -2.012744     -4.777537      4.344602
  C      -1.048692     -5.392780      3.460435
  C      -1.409227     -6.871122      3.198038
  H      -0.025286     -5.328931      3.869860
  H      -1.043167     -4.833310      2.513151
  H      -1.324809     -7.419889      4.148334
  H      -0.664298     -7.312750      2.504533
  H      -4.951483     -8.261653      5.039333
  H      -3.500909     -7.320167      5.396528
  H      -4.396284     -8.315122      2.636907
  H      -3.033160     -8.954673      3.577977
  H      -4.304090     -5.660496     -0.027374
  H      -5.137615     -6.375234      1.360409
  H      -2.103247     -6.295983      0.882196
  H      -3.128695     -7.739185      0.732702
  C      -3.375353     -3.587249      1.417705
  C      -3.048757     -3.120365      0.114990
  C      -2.414227     -1.897878      0.000441
  C      -2.087144     -1.153515      1.148891
  C      -2.396262     -1.690630      2.399228
  C      -1.967856     -1.005975      3.642169
  O      -2.054383     -1.437522      4.773751
  C      -1.355851      0.399818      3.483997
  O      -1.935368      1.434544      3.439349
  Br      0.641219      0.287727      3.557156
  N      -2.996853     -2.883466      2.521007
  C      -6.257092     -6.149027      4.048499
  C      -7.292789     -7.101765      4.229826
  C      -8.595629     -6.711575      3.972940
  C      -8.867896     -5.398116      3.568823
  C      -7.787954     -4.531410      3.358986
  C      -8.150000     -3.129972      2.978016
  O      -9.144119     -2.598911      3.427281
  C      -7.282929     -2.364883      1.937714
  O      -6.180893     -2.619204      1.582360
  Br     -8.273426     -0.810799      1.194475
  N      -6.514076     -4.918011      3.516432
  C      -2.036956     -4.988348      5.669858
  C      -1.016931     -5.418470      6.556147
  C      -1.339516     -5.588827      7.891574
  C      -2.645471     -5.345577      8.345352
  C      -3.592726     -4.901092      7.422282
  C      -4.975131     -4.628629      7.906741
  O      -5.500724     -5.248412      8.811886
  C      -5.699996     -3.374952      7.376044
  O      -5.263269     -2.274216      7.489020
  Br     -7.545725     -3.758698      6.795505
  N      -3.300351     -4.737687      6.123784
  H      -3.327862     -3.698412     -0.765331
  H      -2.171432     -1.501852     -0.986532
  H      -1.573943     -0.196431      1.064458
  H      -7.067268     -8.102035      4.598210
  H      -9.415318     -7.417783      4.114896
  H      -9.883479     -5.046128      3.399391
  H      -0.006818     -5.596731      6.189158
  H      -0.573205     -5.911240      8.598456
  H      -2.932690     -5.482555      9.385748
  N      -4.769607     -3.039709      4.542482
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971304826709
  N      -4.064546     -4.660506      1.823564
  C      -4.208145     -5.870805      1.053506
  C      -2.993842     -6.791384      1.296514
  N      -2.771349     -7.017190      2.715617
  C      -3.601148     -8.031680      3.347100
  C      -4.270715     -7.499089      4.628555
  N      -4.951292     -6.252510      4.355940
  Mo     -4.045448     -4.421382      3.921312
  N      -2.010224     -4.776386      4.346482
  C      -1.046655     -5.392628      3.462412
  C      -1.407943     -6.870969      3.200788
  H      -0.023007     -5.329427      3.871357
  H      -1.040896     -4.833528      2.514820
  H      -1.323861     -7.419813      4.151200
  H      -0.663039     -7.312835      2.507077
  H      -4.954560     -8.261332      5.037569
  H      -3.504960     -7.320049      5.399823
  H      -4.394119     -8.315767      2.638499
  H      -3.031671     -8.953602      3.581691
  H      -4.302405     -5.661630     -0.026026
  H      -5.136356     -6.375707      1.362154
  H      -2.101424     -6.295627      0.884993
  H      -3.125970     -7.739773      0.735632
  C      -3.374538     -3.587211      1.418022
  C      -3.054052     -3.118572      0.114087
  C      -2.419628     -1.896228     -0.001368
  C      -2.088798     -1.152863      1.146826
  C      -2.393796     -1.690659      2.397850
  C      -1.965587     -1.005308      3.639734
  O      -2.050878     -1.436558      4.771597
  C      -1.354414      0.401242      3.480251
  O      -1.933386      1.436507      3.441205
  Br      0.643215      0.288182      3.539343
  N      -2.992753     -2.884483      2.520805
  C      -6.258406     -6.148459      4.047746
  C      -7.293552     -7.102083      4.226837
  C      -8.596628     -6.712846      3.969209
  C      -8.869803     -5.399207      3.566383
  C      -7.790118     -4.531586      3.358175
  C      -8.152125     -3.130023      2.978014
  O      -9.147215     -2.599639      3.425910
  C      -7.283138     -2.362674      1.940596
  O      -6.181828     -2.618821      1.583996
  Br     -8.269337     -0.802871      1.204762
  N      -6.516284     -4.916987      3.517134
  C      -2.035090     -4.988275      5.671341
  C      -1.016210     -5.418515      6.558832
  C      -1.340336     -5.590014      7.893586
  C      -2.647195     -5.348490      8.346143
  C      -3.593294     -4.903877      7.422096
  C      -4.976636     -4.632394      7.904522
  O      -5.504935     -5.255754      8.805467
  C      -5.697627     -3.375026      7.376339
  O      -5.257038     -2.275917      7.489907
  Br     -7.544758     -3.751612      6.795824
  N      -3.299266     -4.739542      6.124238
  H      -3.337190     -3.695564     -0.765885
  H      -2.180310     -1.498996     -0.989070
  H      -1.575323     -0.196063      1.061085
  H      -7.067815     -8.103602      4.592315
  H      -9.415539     -7.420272      4.109549
  H      -9.885511     -5.047893      3.396290
  H      -0.005256     -5.594681      6.193041
  H      -0.574477     -5.911990      8.601055
  H      -2.935493     -5.486630      9.386101
  N      -4.766479     -3.039357      4.541150
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971315491250
  N      -4.061799     -4.660891      1.825128
  C      -4.205431     -5.871898      1.055823
  C      -2.991091     -6.791807      1.300646
  N      -2.770017     -7.016015      2.720282
  C      -3.600223     -8.030906      3.350895
  C      -4.273473     -7.498242      4.630379
  N      -4.953105     -6.251289      4.355760
  Mo     -4.041954     -4.422899      3.922307
  N      -2.006208     -4.774809      4.348791
  C      -1.043494     -5.392829      3.464996
  C      -1.406328     -6.871073      3.205371
  H      -0.019718     -5.330263      3.873436
  H      -1.037495     -4.834767      2.516794
  H      -1.322899     -7.419277      4.156356
  H      -0.661801     -7.314129      2.511839
  H      -4.959023     -8.260507      5.036466
  H      -3.510579     -7.319544      5.404553
  H      -4.391582     -8.316282      2.640961
  H      -3.030330     -8.952046      3.587427
  H      -4.299171     -5.663462     -0.023923
  H      -5.133907     -6.376363      1.364453
  H      -2.098519     -6.295920      0.889570
  H      -3.122184     -7.740857      0.740699
  C      -3.372958     -3.587507      1.417978
  C      -3.060597     -3.116533      0.112815
  C      -2.427446     -1.893812     -0.004218
  C      -2.091417     -1.151705      1.142804
  C      -2.390350     -1.690652      2.394832
  C      -1.962642     -1.003516      3.635212
  O      -2.045561     -1.434051      4.767650
  C      -1.355812      0.405254      3.473440
  O      -1.936892      1.439476      3.436604
  Br      0.642310      0.296764      3.522890
  N      -2.986577     -2.885802      2.519518
  C      -6.260206     -6.146767      4.047278
  C      -7.295086     -7.100768      4.224741
  C      -8.598269     -6.712240      3.965888
  C      -8.871953     -5.398713      3.563393
  C      -7.792220     -4.530564      3.356561
  C      -8.153817     -3.128786      2.976664
  O      -9.150200     -2.599030      3.422613
  C      -7.281652     -2.359258      1.943050
  O      -6.181580     -2.618412      1.584704
  Br     -8.260494     -0.791753      1.215507
  N      -6.518495     -4.914964      3.517387
  C      -2.032218     -4.988995      5.673071
  C      -1.014551     -5.420033      6.561865
  C      -1.340849     -5.594002      7.895723
  C      -2.648865     -5.355032      8.346756
  C      -3.593607     -4.909718      7.421668
  C      -4.978408     -4.639762      7.901770
  O      -5.510128     -5.267504      8.797727
  C      -5.695326     -3.378541      7.376219
  O      -5.250150     -2.281464      7.490449
  Br     -7.544097     -3.745749      6.796143
  N      -3.297322     -4.742760      6.124693
  H      -3.349277     -3.691865     -0.766145
  H      -2.194292     -1.494601     -0.992418
  H      -1.579227     -0.194395      1.055246
  H      -7.069457     -8.103053      4.588315
  H      -9.416532     -7.420681      4.104887
  H      -9.887619     -5.047800      3.392188
  H      -0.002559     -5.593394      6.197468
  H      -0.575489     -5.915982      8.603806
  H      -2.938681     -5.495176      9.386146
  N      -4.761504     -3.039315      4.539719
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971332986721
  N      -4.057301     -4.661202      1.827323
  C      -4.200898     -5.873441      1.059441
  C      -2.986780     -6.792664      1.307896
  N      -2.768347     -7.013320      2.728670
  C      -3.599498     -8.028605      3.357947
  C      -4.277675     -7.495184      4.634244
  N      -4.955813     -6.247710      4.356256
  Mo     -4.035904     -4.424491      3.923414
  N      -1.998716     -4.771109      4.352302
  C      -1.037773     -5.392971      3.468749
  C      -1.404116     -6.871276      3.213515
  H      -0.013554     -5.331236      3.876185
  H      -1.031659     -4.837349      2.519062
  H      -1.322390     -7.417410      4.166154
  H      -0.660484     -7.318082      2.520826
  H      -4.965407     -8.256985      5.037305
  H      -3.518410     -7.316434      5.411965
  H      -4.388296     -8.316083      2.646009
  H      -3.029057     -8.948496      3.597745
  H      -4.293285     -5.666268     -0.020712
  H      -5.130147     -6.377067      1.367590
  H      -2.093530     -6.297390      0.897238
  H      -3.116568     -7.743217      0.750247
  C      -3.370161     -3.587753      1.417540
  C      -3.069016     -3.113954      0.110615
  C      -2.438629     -1.890092     -0.009118
  C      -2.096526     -1.148574      1.136418
  C      -2.386089     -1.689435      2.390039
  C      -1.958997     -0.999122      3.627794
  O      -2.039350     -1.427280      4.761480
  C      -1.358953      0.412901      3.461616
  O      -1.943372      1.445372      3.428807
  Br      0.639965      0.310737      3.493948
  N      -2.977257     -2.886916      2.517252
  C      -6.262757     -6.142806      4.046966
  C      -7.297071     -7.097348      4.223475
  C      -8.600396     -6.710350      3.962362
  C      -8.875000     -5.397656      3.558627
  C      -7.795368     -4.528800      3.352934
  C      -8.156765     -3.126767      2.972904
  O      -9.155833     -2.598675      3.414826
  C      -7.278993     -2.353774      1.946091
  O      -6.180988     -2.617458      1.584464
  Br     -8.246061     -0.772938      1.234214
  N      -6.521610     -4.911300      3.516451
  C      -2.027506     -4.989907      5.675577
  C      -1.011799     -5.423627      6.565802
  C      -1.342144     -5.603289      7.897852
  C      -2.651850     -5.368196      8.346219
  C      -3.594134     -4.920114      7.420175
  C      -4.980961     -4.653131      7.896826
  O      -5.517327     -5.287207      8.785323
  C      -5.692716     -3.386680      7.376110
  O      -5.242029     -2.292126      7.491796
  Br     -7.543468     -3.742464      6.796671
  N      -3.293974     -4.747263      6.124922
  H      -3.364456     -3.687897     -0.767243
  H      -2.213623     -1.488738     -0.998552
  H      -1.587259     -0.190028      1.046218
  H      -7.071391     -8.099449      4.587385
  H      -9.417606     -7.420167      4.100619
  H      -9.890633     -5.047512      3.385687
  H       0.001615     -5.593017      6.203492
  H      -0.578141     -5.926910      8.606609
  H      -2.944536     -5.512733      9.384222
  N      -4.753628     -3.038792      4.536828
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971365910242
  N      -4.048635     -4.661746      1.831344
  C      -4.192175     -5.876101      1.066245
  C      -2.978638     -6.794014      1.321303
  N      -2.764923     -7.007829      2.744260
  C      -3.597972     -8.023899      3.371136
  C      -4.284844     -7.488787      4.641707
  N      -4.960170     -6.240411      4.357633
  Mo     -4.024257     -4.426831      3.925559
  N      -1.984679     -4.763856      4.358838
  C      -1.027130     -5.392998      3.475914
  C      -1.399705     -6.871134      3.228534
  H      -0.002335     -5.332511      3.881854
  H      -1.021022     -4.841746      2.523855
  H      -1.320723     -7.412965      4.184023
  H      -0.658305     -7.324897      2.537787
  H      -4.976088     -8.249438      5.040548
  H      -3.531310     -7.309810      5.424953
  H      -4.381760     -8.315516      2.655333
  H      -3.026409     -8.941376      3.617180
  H      -4.282023     -5.671462     -0.014639
  H      -5.122660     -6.378357      1.373448
  H      -2.084170     -6.300259      0.911234
  H      -3.106267     -7.747409      0.768247
  C      -3.365159     -3.587975      1.416478
  C      -3.082840     -3.110300      0.106877
  C      -2.459086     -1.883687     -0.018583
  C      -2.107009     -1.142342      1.123476
  C      -2.380098     -1.685981      2.380104
  C      -1.953847     -0.988677      3.613550
  O      -2.029212     -1.411606      4.749523
  C      -1.366161      0.428148      3.438223
  O      -1.957769      1.456755      3.409711
  Br      0.633743      0.339544      3.445132
  N      -2.961227     -2.887785      2.512413
  C      -6.266931     -6.134582      4.046801
  C      -7.300417     -7.089717      4.223304
  C      -8.603909     -6.705488      3.957967
  C      -8.879808     -5.394815      3.550204
  C      -7.800321     -4.525149      3.345589
  C      -8.161310     -3.122703      2.964938
  O      -9.165832     -2.598060      3.398561
  C      -7.272718     -2.343472      1.951339
  O      -6.178745     -2.615189      1.583264
  Br     -8.218211     -0.738522      1.267318
  N      -6.526394     -4.904430      3.513527
  C      -2.019404     -4.992860      5.680223
  C      -1.007545     -5.433872      6.572102
  C      -1.345240     -5.625165      7.900778
  C      -2.657478     -5.395316      8.344593
  C      -3.595081     -4.939825      7.417626
  C      -4.985118     -4.676890      7.888301
  O      -5.529339     -5.320433      8.764820
  C      -5.688881     -3.402802      7.374537
  O      -5.229520     -2.312193      7.492361
  Br     -7.543028     -3.740764      6.796903
  N      -3.287847     -4.754852      6.125624
  H      -3.389269     -3.682537     -0.768180
  H      -2.249166     -1.479174     -1.009933
  H      -1.604600     -0.180850      1.028408
  H      -7.074692     -8.090080      4.590921
  H      -9.419573     -7.417121      4.096050
  H      -9.895348     -5.045965      3.374133
  H       0.007831     -5.598476      6.213213
  H      -0.584208     -5.954173      8.610413
  H      -2.955413     -5.548315      9.380028
  N      -4.740022     -3.038185      4.532691
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971425311680
  N      -4.035027     -4.662700      1.837434
  C      -4.178117     -5.880296      1.077030
  C      -2.965534     -6.795771      1.342012
  N      -2.759045     -6.998932      2.768338
  C      -3.595361     -8.015939      3.391722
  C      -4.294720     -7.477241      4.653407
  N      -4.965513     -6.227599      4.359923
  Mo     -4.005322     -4.429246      3.928739
  N      -1.961890     -4.751651      4.368928
  C      -1.009998     -5.392984      3.486967
  C      -1.392371     -6.870794      3.251975
  H       0.015857     -5.334404      3.890612
  H      -1.003987     -4.848530      2.531247
  H      -1.318172     -7.405111      4.212289
  H      -0.654758     -7.336564      2.565017
  H      -4.991091     -8.235524      5.047169
  H      -3.549010     -7.298082      5.444062
  H      -4.371340     -8.313905      2.669991
  H      -3.022215     -8.929683      3.647535
  H      -4.263992     -5.680201     -0.004913
  H      -5.110005     -6.380747      1.382959
  H      -2.069411     -6.304431      0.932854
  H      -3.089906     -7.753510      0.796300
  C      -3.357752     -3.587950      1.414439
  C      -3.101817     -3.106677      0.100949
  C      -2.490349     -1.874809     -0.033952
  C      -2.126838     -1.131016      1.103024
  C      -2.374557     -1.678359      2.363810
  C      -1.948247     -0.970465      3.590801
  O      -2.016229     -1.385305      4.730049
  C      -1.379103      0.452707      3.401843
  O      -1.981794      1.475028      3.378274
  Br      0.621696      0.384403      3.374264
  N      -2.938831     -2.887178      2.504417
  C      -6.272254     -6.120448      4.046859
  C      -7.304388     -7.076430      4.225708
  C      -8.608192     -6.697140      3.953854
  C      -8.886143     -5.390155      3.537955
  C      -7.807197     -4.519387      3.333750
  C      -8.167762     -3.116549      2.951996
  O      -9.181547     -2.598114      3.370918
  C      -7.261975     -2.327131      1.960148
  O      -6.174671     -2.610106      1.581178
  Br     -8.174807     -0.685302      1.321951
  N      -6.532775     -4.893467      3.507753
  C      -2.007203     -4.998313      5.687256
  C      -1.002486     -5.454183      6.580686
  C      -1.351947     -5.664776      7.903623
  C      -2.667461     -5.440146      8.340323
  C      -3.596888     -4.969863      7.412854
  C      -4.991219     -4.711333      7.873912
  O      -5.547069     -5.366808      8.733612
  C      -5.683124     -3.426582      7.370192
  O      -5.211474     -2.341602      7.490547
  Br     -7.542495     -3.740671      6.796244
  N      -3.278219     -4.764776      6.126452
  H      -3.421506     -3.678883     -0.769741
  H      -2.301892     -1.467155     -1.028442
  H      -1.636642     -0.164058      1.000750
  H      -7.078309     -8.072894      4.602139
  H      -9.421643     -7.411032      4.093356
  H      -9.901652     -5.043611      3.357321
  H       0.015226     -5.614997      6.226999
  H      -0.596857     -6.005544      8.614187
  H      -2.973985     -5.607235      9.371131
  N      -4.719100     -3.037075      4.526631
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971524810180
  N      -4.020338     -4.663416      1.843855
  C      -4.162257     -5.884422      1.088821
  C      -2.950298     -6.796618      1.363967
  N      -2.750978     -6.988776      2.793717
  C      -3.590853     -8.006773      3.413660
  C      -4.303376     -7.463537      4.665521
  N      -4.969090     -6.212760      4.361894
  Mo     -3.984082     -4.430007      3.932376
  N      -1.936452     -4.737182      4.380461
  C      -0.990845     -5.391845      3.499560
  C      -1.382936     -6.868966      3.276987
  H       0.036105     -5.335140      3.901029
  H      -0.985143     -4.854014      2.540532
  H      -1.313599     -7.394607      4.242219
  H      -0.649760     -7.347583      2.594921
  H      -5.004911     -8.218900      5.055026
  H      -3.565239     -7.284573      5.463286
  H      -4.357783     -8.312175      2.685379
  H      -3.015774     -8.916058      3.680505
  H      -4.244024     -5.689761      0.005760
  H      -5.095108     -6.383730      1.393649
  H      -2.052667     -6.307633      0.955747
  H      -3.071032     -7.758931      0.826154
  C      -3.350781     -3.587009      1.411909
  C      -3.119623     -3.105004      0.094570
  C      -2.523749     -1.866694     -0.051766
  C      -2.151399     -1.117877      1.079042
  C      -2.373220     -1.667358      2.344295
  C      -1.945124     -0.947576      3.564779
  O      -2.004443     -1.353543      4.707229
  C      -1.393600      0.480056      3.360818
  O      -2.007517      1.495804      3.340574
  Br      0.607389      0.431751      3.302375
  N      -2.918184     -2.883697      2.494989
  C      -6.276270     -6.104341      4.047392
  C      -7.307477     -7.060335      4.232873
  C      -8.611687     -6.687160      3.954085
  C      -8.891781     -5.385205      3.526250
  C      -7.813755     -4.513698      3.320649
  C      -8.174116     -3.110799      2.937354
  O      -9.199307     -2.600186      3.337207
  C      -7.248992     -2.309348      1.971792
  O      -6.169305     -2.602821      1.579830
  Br     -8.126945     -0.628176      1.387193
  N      -6.538567     -4.882003      3.500562
  C      -1.995311     -5.005769      5.694951
  C      -1.000088     -5.482924      6.588496
  C      -1.362835     -5.715992      7.904452
  C      -2.681050     -5.492757      8.333539
  C      -3.600192     -5.001734      7.406868
  C      -4.998059     -4.744536      7.857535
  O      -5.565927     -5.409139      8.701677
  C      -5.678190     -3.450164      7.362808
  O      -5.195011     -2.370460      7.485818
  Br     -7.542681     -3.742475      6.793271
  N      -3.268344     -4.773374      6.127252
  H      -3.449531     -3.679892     -0.770603
  H      -2.356743     -1.457828     -1.049543
  H      -1.675915     -0.144579      0.968801
  H      -7.080893     -8.050912      4.622639
  H      -9.423159     -7.402467      4.097695
  H      -9.907414     -5.041616      3.340839
  H       0.019230     -5.644566      6.240249
  H      -0.615972     -6.074062      8.615393
  H      -2.997530     -5.675926      9.358690
  N      -4.697891     -3.035431      4.521766
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971695972950
  N      -4.006460     -4.663921      1.849704
  C      -4.145556     -5.887524      1.099447
  C      -2.933307     -6.795069      1.383425
  N      -2.741073     -6.978669      2.816243
  C      -3.585405     -7.997618      3.432055
  C      -4.309277     -7.449499      4.674848
  N      -4.970055     -6.197683      4.362700
  Mo     -3.961305     -4.429834      3.936153
  N      -1.910024     -4.723395      4.393234
  C      -0.970587     -5.391308      3.513468
  C      -1.372027     -6.867008      3.300776
  H       0.057206     -5.337310      3.913917
  H      -0.964207     -4.858065      2.552369
  H      -1.308868     -7.383679      4.270630
  H      -0.643375     -7.359190      2.625288
  H      -5.015026     -8.201548      5.062461
  H      -3.576425     -7.271785      5.477708
  H      -4.343145     -8.309017      2.696754
  H      -3.009105     -8.903111      3.708720
  H      -4.223012     -5.698538      0.015449
  H      -5.078178     -6.387612      1.402931
  H      -2.034836     -6.306840      0.977379
  H      -3.049284     -7.761072      0.851930
  C      -3.347565     -3.583610      1.409125
  C      -3.136829     -3.104259      0.088095
  C      -2.559206     -1.858403     -0.070738
  C      -2.182331     -1.102087      1.054367
  C      -2.378669     -1.652882      2.323451
  C      -1.942615     -0.923552      3.538029
  O      -1.993158     -1.321753      4.682935
  C      -1.400095      0.503994      3.321935
  O      -2.018156      1.517105      3.312046
  Br      0.600527      0.461638      3.228050
  N      -2.904166     -2.876258      2.485341
  C      -6.278397     -6.089091      4.047544
  C      -7.308199     -7.045617      4.242864
  C      -8.613258     -6.680922      3.957294
  C      -8.896946     -5.384994      3.515368
  C      -7.821269     -4.511870      3.307392
  C      -8.182275     -3.109077      2.923941
  O      -9.221092     -2.608945      3.300226
  C      -7.236819     -2.292436      1.989439
  O      -6.165761     -2.594239      1.581885
  Br     -8.079724     -0.570049      1.468538
  N      -6.544729     -4.872959      3.492298
  C      -1.985025     -5.014635      5.703741
  C      -1.001388     -5.516230      6.596392
  C      -1.378058     -5.769918      7.905260
  C      -2.698100     -5.542008      8.326308
  C      -3.605503     -5.027971      7.400571
  C      -5.006003     -4.767773      7.839373
  O      -5.585532     -5.436173      8.672019
  C      -5.675157     -3.466017      7.350799
  O      -5.181196     -2.391084      7.475689
  Br     -7.544757     -3.740931      6.786748
  N      -3.259316     -4.778577      6.127897
  H      -3.471791     -3.684922     -0.771373
  H      -2.411317     -1.450453     -1.071961
  H      -1.722901     -0.121800      0.936672
  H      -7.079727     -8.028717      4.648911
  H      -9.422593     -7.397366      4.106831
  H      -9.913362     -5.046175      3.325660
  H       0.018314     -5.686000      6.253790
  H      -0.641965     -6.148457      8.617027
  H      -3.025201     -5.739588      9.345556
  N      -4.677759     -3.034876      4.518692
66
Coordinates from ORCA-job /scratch/magstr/orcajob__5670633-Xbv2/orca E -13890.971930222644
  N      -3.994054     -4.663959      1.855181
  C      -4.128975     -5.889201      1.108467
  C      -2.915089     -6.791206      1.399181
  N      -2.729905     -6.970029      2.834436
  C      -3.579476     -7.989280      3.445569
  C      -4.313144     -7.436238      4.680052
  N      -4.969146     -6.183438      4.360834
  Mo     -3.937029     -4.429771      3.940605
  N      -1.883319     -4.712223      4.407263
  C      -0.949928     -5.392445      3.528645
  C      -1.360323     -6.865694      3.322215
  H       0.078499     -5.343128      3.928910
  H      -0.941105     -4.860918      2.566940
  H      -1.304820     -7.374612      4.295680
  H      -0.635505     -7.370582      2.654243
  H      -5.022805     -8.185044      5.066245
  H      -3.584470     -7.260939      5.487286
  H      -4.328620     -8.304156      2.703206
  H      -3.003503     -8.892286      3.730011
  H      -4.202386     -5.705513      0.023710
  H      -5.060320     -6.391904      1.410773
  H      -2.016570     -6.301045      0.996781
  H      -3.024730     -7.759624      0.871038
  C      -3.348357     -3.577824      1.406782
  C      -3.156836     -3.102442      0.082197
  C      -2.597587     -1.849470     -0.089197
  C      -2.215799     -1.086378      1.030129
  C      -2.387242     -1.637416      2.302456
  C      -1.937836     -0.901631      3.511770
  O      -1.977875     -1.295008      4.658038
  C      -1.393937      0.521249      3.287223
  O      -2.006810      1.537057      3.298825
  Br      0.604901      0.468831      3.146936
  N      -2.894805     -2.867040      2.476442
  C      -6.279685     -6.075950      4.046409
  C      -7.305687     -7.035852      4.251086
  C      -8.612429     -6.683073      3.958979
  C      -8.902963     -5.393172      3.504149
  C      -7.831958     -4.515435      3.294789
  C      -8.195320     -3.113066      2.913490
  O      -9.249851     -2.626421      3.262075
  C      -7.230145     -2.276255      2.015709
  O      -6.168415     -2.583213      1.589375
  Br     -8.037252     -0.511683      1.572467
  N      -6.553485     -4.866438      3.484897
  C      -1.975363     -5.023545      5.714067
  C      -1.005772     -5.548767      6.607179
  C      -1.397084     -5.818208      7.909072
  C      -2.718730     -5.581595      8.320818
  C      -3.612782     -5.046058      7.394469
  C      -5.015609     -4.779626      7.818803
  O      -5.607795     -5.450245      8.640455
  C      -5.671434     -3.469443      7.335823
  O      -5.163979     -2.400648      7.464724
  Br     -7.545496     -3.723037      6.775479
  N      -3.250865     -4.780960      6.128609
  H      -3.495597     -3.689578     -0.771210
  H      -2.467814     -1.443118     -1.093558
  H      -1.770867     -0.100109      0.904999
  H      -7.072755     -8.012567      4.670292
  H      -9.418394     -7.402167      4.113671
  H      -9.921284     -5.062425      3.310362
  H       0.013945     -5.731346      6.271705
  H      -0.673844     -6.216664      8.623156
  H      -3.057070     -5.790480      9.334097
  N      -4.657715     -3.034782      4.516311
