68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.094075469109
  N      -4.170265     -4.758843      2.006667
  C      -4.284530     -5.986465      1.269352
  C      -2.885066     -6.685433      1.256488
  N      -2.431502     -7.076221      2.545745
  C      -3.194790     -8.048497      3.259653
  C      -3.880240     -7.434065      4.502545
  N      -4.527919     -6.188646      4.147628
  Mo     -4.141164     -4.087918      3.885370
  N      -2.381461     -4.772200      4.305766
  C      -1.184549     -5.125112      3.575111
  C      -1.203508     -6.613263      3.109092
  H      -0.293303     -4.963063      4.184727
  H      -1.125192     -4.461460      2.709785
  H      -0.965972     -7.249004      3.963876
  H      -0.395626     -6.706299      2.373986
  H      -4.614257     -8.135551      4.899333
  H      -3.131501     -7.262197      5.284508
  H      -3.953850     -8.466482      2.597456
  H      -2.551157     -8.864005      3.607491
  H      -4.575079     -5.794860      0.234732
  H      -5.043104     -6.627205      1.724314
  H      -2.159084     -6.008044      0.802093
  H      -2.992680     -7.568129      0.612747
  C      -3.605072     -3.695005      1.380601
  C      -3.604786     -3.332992      0.027117
  C      -2.991727     -2.145757     -0.320970
  C      -2.356982     -1.379544      0.652146
  C      -2.371331     -1.804760      1.977454
  C      -1.564161     -1.175189      3.034107
  O      -1.176537     -1.824935      4.007798
  C      -1.253057      0.264370      2.918150
  O      -1.384132      1.034122      2.014416
  Br     -0.551677      0.909307      4.648960
  N      -3.019098     -2.941320      2.328029
  C      -5.865670     -6.072031      4.207156
  C      -6.903899     -6.984164      4.443014
  C      -8.199350     -6.521260      4.326059
  C      -8.445718     -5.198117      3.967131
  C      -7.374079     -4.336268      3.771796
  C      -7.596260     -2.934846      3.360895
  O      -8.709858     -2.441142      3.188668
  C      -6.377694     -2.189759      3.187253
  O      -5.213616     -2.619092      3.390731
  Br     -6.563901     -0.354151      2.673271
  N      -6.111106     -4.774954      3.931154
  C      -2.515390     -5.030571      5.629266
  C      -1.616798     -5.546882      6.569596
  C      -2.093528     -5.818254      7.838082
  C      -3.434801     -5.600122      8.131932
  C      -4.277464     -5.042743      7.172925
  C      -5.697328     -4.844552      7.535675
  O      -6.234651     -5.489305      8.431308
  C      -6.435097     -3.803521      6.802908
  O      -6.000802     -2.975416      6.034564
  Br     -8.327510     -3.807823      7.259849
  N      -3.809978     -4.739034      5.942986
  H      -4.096664     -3.941061     -0.713100
  H      -2.986476     -1.818150     -1.348529
  H      -1.831110     -0.479036      0.384410
  H      -6.705657     -8.012464      4.691659
  H      -9.027450     -7.191387      4.494440
  H      -9.444402     -4.816455      3.832075
  H      -0.590437     -5.729977      6.299996
  H      -1.435778     -6.224367      8.589885
  H      -3.853357     -5.845807      9.094361
  N      -3.232213     -2.491855      4.963929
  H      -3.504458     -1.503711      4.917773
  H      -2.447120     -2.579470      5.618627
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.116215974909
  N      -4.155273     -4.755449      1.979526
  C      -4.258605     -5.990556      1.246072
  C      -2.863948     -6.701778      1.241711
  N      -2.410604     -7.090299      2.540527
  C      -3.179899     -8.064493      3.259529
  C      -3.888541     -7.446678      4.487924
  N      -4.548294     -6.210496      4.129807
  Mo     -4.150654     -4.088646      3.881568
  N      -2.372921     -4.784125      4.324432
  C      -1.173372     -5.132621      3.591345
  C      -1.179577     -6.617395      3.112972
  H      -0.280062     -4.967397      4.208862
  H      -1.110438     -4.461049      2.728322
  H      -0.941837     -7.257984      3.971368
  H      -0.357348     -6.707504      2.381250
  H      -4.624674     -8.156667      4.883921
  H      -3.147448     -7.266528      5.280561
  H      -3.933944     -8.492691      2.588618
  H      -2.533332     -8.883905      3.618797
  H      -4.545100     -5.800326      0.203261
  H      -5.022059     -6.631706      1.697940
  H      -2.131626     -6.024354      0.785909
  H      -2.971935     -7.589034      0.589469
  C      -3.585739     -3.688633      1.361038
  C      -3.578642     -3.322284      0.005057
  C      -2.966495     -2.130830     -0.343131
  C      -2.332761     -1.361289      0.631124
  C      -2.338740     -1.783690      1.962312
  C      -1.497554     -1.126828      2.982413
  O      -1.054902     -1.762080      3.949591
  C      -1.206684      0.327551      2.816754
  O      -1.390224      1.058997      1.882313
  Br     -0.416977      1.066269      4.489231
  N      -2.997841     -2.927072      2.315851
  C      -5.884831     -6.093608      4.172588
  C      -6.930365     -7.010645      4.392346
  C      -8.228595     -6.542751      4.256361
  C      -8.475736     -5.212151      3.899330
  C      -7.402255     -4.343518      3.724808
  C      -7.627023     -2.933610      3.322168
  O      -8.752884     -2.455406      3.139529
  C      -6.405271     -2.166373      3.167517
  O      -5.238211     -2.591571      3.379714
  Br     -6.591558     -0.330373      2.659030
  N      -6.137599     -4.788131      3.899628
  C      -2.528245     -5.044408      5.645261
  C      -1.625937     -5.571432      6.580181
  C      -2.104149     -5.858362      7.847873
  C      -3.446149     -5.639393      8.147975
  C      -4.301087     -5.058788      7.203861
  C      -5.710487     -4.861327      7.648073
  O      -6.182522     -5.563519      8.547619
  C      -6.499183     -3.740608      7.067598
  O      -6.107115     -2.836770      6.367929
  Br     -8.360545     -3.750648      7.692667
  N      -3.833086     -4.749697      5.964395
  H      -4.071573     -3.936253     -0.742058
  H      -2.959505     -1.802471     -1.379499
  H      -1.800282     -0.457069      0.360058
  H      -6.732611     -8.047634      4.641852
  H      -9.064878     -7.219996      4.412259
  H      -9.479950     -4.828378      3.753305
  H      -0.591515     -5.751711      6.304992
  H      -1.440069     -6.275981      8.600586
  H      -3.861566     -5.891678      9.118455
  N      -3.291266     -2.498807      4.983872
  H      -3.583886     -1.521503      4.931468
  H      -2.525997     -2.586270      5.650035
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.130750608601
  N      -4.147527     -4.745801      1.961333
  C      -4.254315     -5.990205      1.239728
  C      -2.870927     -6.722837      1.231452
  N      -2.402080     -7.108905      2.533994
  C      -3.172084     -8.078679      3.272288
  C      -3.885095     -7.453511      4.493677
  N      -4.561284     -6.229080      4.140532
  Mo     -4.141134     -4.082968      3.895034
  N      -2.332114     -4.803183      4.343072
  C      -1.146465     -5.152850      3.588111
  C      -1.156637     -6.632077      3.096793
  H      -0.240824     -4.988493      4.198293
  H      -1.090754     -4.472730      2.727936
  H      -0.909734     -7.279764      3.953746
  H      -0.333143     -6.725727      2.357244
  H      -4.617306     -8.169399      4.903152
  H      -3.139558     -7.264462      5.284216
  H      -3.930482     -8.516841      2.604093
  H      -2.521122     -8.902095      3.634913
  H      -4.547777     -5.804444      0.191962
  H      -5.020633     -6.625426      1.699778
  H      -2.133136     -6.052970      0.763094
  H      -2.993412     -7.614092      0.575433
  C      -3.576132     -3.677422      1.346174
  C      -3.574429     -3.307698     -0.011690
  C      -2.957321     -2.113232     -0.358335
  C      -2.318602     -1.342743      0.618736
  C      -2.316273     -1.764370      1.956718
  C      -1.458655     -1.096808      2.966573
  O      -0.991622     -1.731271      3.928565
  C      -1.184915      0.377984      2.794152
  O      -1.402532      1.096473      1.849841
  Br     -0.355144      1.159907      4.443648
  N      -2.977029     -2.912707      2.303671
  C      -5.892920     -6.102170      4.190189
  C      -6.949323     -7.015600      4.415355
  C      -8.248626     -6.531960      4.288608
  C      -8.496675     -5.192940      3.938745
  C      -7.419740     -4.324935      3.760217
  C      -7.649393     -2.907057      3.368122
  O      -8.790177     -2.444886      3.197565
  C      -6.428016     -2.117368      3.203638
  O      -5.254929     -2.537668      3.401942
  Br     -6.625236     -0.284636      2.699243
  N      -6.153811     -4.785250      3.924877
  C      -2.501587     -5.056992      5.663891
  C      -1.604186     -5.585467      6.609973
  C      -2.098458     -5.865792      7.880889
  C      -3.446287     -5.641295      8.174624
  C      -4.296979     -5.063189      7.216126
  C      -5.723526     -4.872553      7.629496
  O      -6.195995     -5.578383      8.533021
  C      -6.538711     -3.780452      6.980956
  O      -6.147090     -2.915181      6.240175
  Br     -8.448279     -3.837919      7.509049
  N      -3.812180     -4.756996      5.988336
  H      -4.076812     -3.923621     -0.761364
  H      -2.952515     -1.781066     -1.400915
  H      -1.781624     -0.435569      0.346325
  H      -6.754804     -8.060762      4.662871
  H      -9.093021     -7.209497      4.450306
  H      -9.505819     -4.801471      3.803080
  H      -0.562056     -5.771642      6.340686
  H      -1.436583     -6.284149      8.645575
  H      -3.873025     -5.891756      9.147029
  N      -3.316280     -2.507442      4.991508
  H      -3.631552     -1.542802      4.923451
  H      -2.557563     -2.595518      5.656502
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.140190206756
  N      -4.135979     -4.741504      1.929431
  C      -4.239687     -5.993679      1.224981
  C      -2.866951     -6.740820      1.224275
  N      -2.391271     -7.122282      2.526142
  C      -3.159233     -8.084863      3.278470
  C      -3.879484     -7.457442      4.491831
  N      -4.573304     -6.248831      4.139087
  Mo     -4.137463     -4.080868      3.891689
  N      -2.301904     -4.819409      4.352860
  C      -1.132326     -5.168366      3.581342
  C      -1.142476     -6.640724      3.080705
  H      -0.219041     -5.003578      4.181179
  H      -1.084823     -4.481166      2.726281
  H      -0.889402     -7.294302      3.931711
  H      -0.322248     -6.735585      2.339269
  H      -4.600025     -8.180654      4.911711
  H      -3.134771     -7.256196      5.279911
  H      -3.912891     -8.533843      2.611298
  H      -2.506588     -8.903976      3.645040
  H      -4.532927     -5.819358      0.174612
  H      -5.009207     -6.621238      1.689955
  H      -2.122939     -6.082480      0.748784
  H      -2.997875     -7.632073      0.571537
  C      -3.563964     -3.673347      1.317272
  C      -3.562125     -3.304810     -0.040645
  C      -2.943363     -2.106886     -0.378402
  C      -2.314229     -1.334853      0.606884
  C      -2.317589     -1.760890      1.946291
  C      -1.471067     -1.108993      2.979160
  O      -0.998110     -1.761619      3.921374
  C      -1.214123      0.381877      2.857122
  O      -1.441950      1.124656      1.936250
  Br     -0.380001      1.116109      4.528237
  N      -2.967374     -2.909221      2.276210
  C      -5.899041     -6.118094      4.190119
  C      -6.960505     -7.029505      4.418337
  C      -8.257034     -6.541682      4.292021
  C      -8.507464     -5.202556      3.944520
  C      -7.431250     -4.333135      3.766901
  C      -7.670888     -2.915374      3.381435
  O      -8.820062     -2.474353      3.213560
  C      -6.462746     -2.098614      3.208926
  O      -5.283364     -2.494657      3.396465
  Br     -6.698791     -0.276826      2.696720
  N      -6.167835     -4.797677      3.928015
  C      -2.482334     -5.067757      5.669936
  C      -1.593114     -5.600023      6.624618
  C      -2.100832     -5.878547      7.892593
  C      -3.448627     -5.646573      8.180038
  C      -4.286581     -5.060417      7.212730
  C      -5.715813     -4.846145      7.605552
  O      -6.215250     -5.558012      8.485241
  C      -6.485807     -3.691408      6.991907
  O      -6.042619     -2.799777      6.322824
  Br     -8.404457     -3.686167      7.527935
  N      -3.791959     -4.761949      5.996280
  H      -4.063116     -3.920662     -0.790482
  H      -2.932851     -1.771457     -1.419135
  H      -1.777258     -0.426959      0.341668
  H      -6.766595     -8.073659      4.667150
  H      -9.101072     -7.218052      4.456141
  H      -9.516146     -4.811132      3.812973
  H      -0.550816     -5.790907      6.362872
  H      -1.446406     -6.297798      8.662187
  H      -3.882958     -5.888683      9.150040
  N      -3.367465     -2.515237      4.967045
  H      -3.715221     -1.565473      4.871587
  H      -2.610992     -2.591926      5.637444
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.146214960047
  N      -4.122266     -4.723439      1.908944
  C      -4.230220     -5.980866      1.220830
  C      -2.869734     -6.745912      1.229565
  N      -2.392523     -7.127333      2.528155
  C      -3.163119     -8.078928      3.289007
  C      -3.885031     -7.449169      4.497717
  N      -4.586650     -6.249115      4.146107
  Mo     -4.127363     -4.065517      3.896358
  N      -2.277197     -4.827455      4.372962
  C      -1.124993     -5.181787      3.586781
  C      -1.142822     -6.648306      3.076504
  H      -0.202989     -5.022601      4.173846
  H      -1.082296     -4.488177      2.737036
  H      -0.887131     -7.310281      3.919248
  H      -0.327157     -6.744954      2.333817
  H      -4.594866     -8.177560      4.925710
  H      -3.140288     -7.242006      5.283141
  H      -3.912422     -8.532191      2.621035
  H      -2.514817     -8.896955      3.658847
  H      -4.520407     -5.819043      0.168214
  H      -5.006700     -6.596933      1.689194
  H      -2.115818     -6.103398      0.749501
  H      -3.011922     -7.635411      0.580723
  C      -3.544379     -3.660547      1.297023
  C      -3.541886     -3.293798     -0.061053
  C      -2.921439     -2.095522     -0.394145
  C      -2.297064     -1.324012      0.592807
  C      -2.300992     -1.756571      1.929119
  C      -1.446474     -1.117716      2.962042
  O      -0.935064     -1.775252      3.871961
  C      -1.207184      0.378015      2.848479
  O      -1.474508      1.119537      1.942698
  Br     -0.326235      1.099040      4.498281
  N      -2.946980     -2.900708      2.253070
  C      -5.907137     -6.108572      4.200846
  C      -6.974785     -7.012896      4.432475
  C      -8.266012     -6.519533      4.310975
  C      -8.512405     -5.181663      3.967491
  C      -7.433205     -4.316312      3.788396
  C      -7.679085     -2.902077      3.404774
  O      -8.831122     -2.472175      3.238777
  C      -6.483682     -2.070048      3.217721
  O      -5.298969     -2.438248      3.393075
  Br     -6.764071     -0.260481      2.688354
  N      -6.173790     -4.786239      3.943268
  C      -2.462762     -5.069211      5.685877
  C      -1.579375     -5.599598      6.647495
  C      -2.091324     -5.870476      7.913223
  C      -3.437546     -5.640007      8.197180
  C      -4.270177     -5.060506      7.222001
  C      -5.707760     -4.878685      7.602882
  O      -6.201406     -5.612575      8.459516
  C      -6.512147     -3.743739      6.989984
  O      -6.102439     -2.841317      6.319986
  Br     -8.449042     -3.865325      7.459764
  N      -3.768705     -4.760108      6.011488
  H      -4.044682     -3.907118     -0.808306
  H      -2.908117     -1.758190     -1.431982
  H      -1.757245     -0.417182      0.331412
  H      -6.784222     -8.055582      4.681439
  H      -9.110678     -7.191130      4.478187
  H      -9.518209     -4.787021      3.840688
  H      -0.538848     -5.794960      6.390622
  H      -1.440186     -6.285432      8.684950
  H      -3.874710     -5.880583      9.164330
  N      -3.411683     -2.514713      4.944942
  H      -3.788406     -1.580127      4.821050
  H      -2.659116     -2.575716      5.621612
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.149392094969
  N      -4.108227     -4.715093      1.889089
  C      -4.223763     -5.974947      1.210604
  C      -2.871945     -6.754600      1.226567
  N      -2.396038     -7.140941      2.521760
  C      -3.172338     -8.083086      3.285168
  C      -3.890881     -7.451953      4.493949
  N      -4.593523     -6.253740      4.144304
  Mo     -4.117128     -4.060935      3.894405
  N      -2.264059     -4.840011      4.385580
  C      -1.124097     -5.200524      3.587906
  C      -1.148643     -6.664138      3.069768
  H      -0.193042     -5.047358      4.161739
  H      -1.085100     -4.502721      2.741534
  H      -0.890748     -7.334101      3.905128
  H      -0.334656     -6.757702      2.326533
  H      -4.591346     -8.185194      4.928111
  H      -3.144065     -7.243127      5.276681
  H      -3.919729     -8.535296      2.615129
  H      -2.531002     -8.904119      3.657589
  H      -4.509852     -5.823936      0.155483
  H      -5.007869     -6.581063      1.679678
  H      -2.108535     -6.125236      0.744833
  H      -3.024209     -7.641871      0.578668
  C      -3.519254     -3.659112      1.277580
  C      -3.508183     -3.294926     -0.081592
  C      -2.883423     -2.097699     -0.408952
  C      -2.273115     -1.320287      0.582332
  C      -2.292420     -1.754146      1.916722
  C      -1.449055     -1.122121      2.965688
  O      -0.903570     -1.785460      3.845452
  C      -1.271902      0.386069      2.897394
  O      -1.601154      1.143590      2.029459
  Br     -0.382518      1.077154      4.550014
  N      -2.929102     -2.901208      2.232688
  C      -5.912109     -6.105144      4.202633
  C      -6.981739     -7.005955      4.434450
  C      -8.270892     -6.512955      4.315542
  C      -8.513908     -5.176054      3.976336
  C      -7.432311     -4.312377      3.798346
  C      -7.686634     -2.903693      3.411700
  O      -8.840251     -2.478775      3.244417
  C      -6.501338     -2.065844      3.206978
  O      -5.310270     -2.405499      3.373191
  Br     -6.825109     -0.268140      2.648188
  N      -6.173398     -4.782362      3.949101
  C      -2.448995     -5.081177      5.696281
  C      -1.569441     -5.610716      6.662842
  C      -2.081397     -5.872204      7.928329
  C      -3.426119     -5.635234      8.212165
  C      -4.252402     -5.064461      7.228277
  C      -5.691955     -4.881439      7.596757
  O      -6.202697     -5.616542      8.437122
  C      -6.475173     -3.724369      6.997732
  O      -6.046858     -2.796440      6.375833
  Br     -8.403780     -3.812810      7.504192
  N      -3.748703     -4.767556      6.019343
  H      -4.008449     -3.906842     -0.829943
  H      -2.860472     -1.761012     -1.445867
  H      -1.733072     -0.413456      0.324700
  H      -6.790714     -8.047790      4.683212
  H      -9.115557     -7.182922      4.483280
  H      -9.518156     -4.779638      3.850763
  H      -0.530470     -5.812412      6.408131
  H      -1.430740     -6.281152      8.702412
  H      -3.862900     -5.863998      9.181346
  N      -3.455616     -2.513040      4.918604
  H      -3.855303     -1.592346      4.767777
  H      -2.702563     -2.548221      5.596854
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.151348955871
  N      -4.097155     -4.708871      1.879185
  C      -4.225255     -5.969445      1.205212
  C      -2.880521     -6.762445      1.222787
  N      -2.405981     -7.155514      2.515813
  C      -3.191402     -8.088023      3.280068
  C      -3.901059     -7.452183      4.491072
  N      -4.597502     -6.250265      4.143526
  Mo     -4.105919     -4.055862      3.893343
  N      -2.260151     -4.846392      4.393678
  C      -1.128611     -5.217045      3.587703
  C      -1.160970     -6.680777      3.066975
  H      -0.189413     -5.069690      4.149823
  H      -1.091329     -4.519640      2.740914
  H      -0.902547     -7.355341      3.898478
  H      -0.346071     -6.771130      2.324243
  H      -4.596934     -8.185842      4.931703
  H      -3.149130     -7.245206      5.269892
  H      -3.941750     -8.533844      2.609388
  H      -2.559824     -8.916245      3.654156
  H      -4.509875     -5.825297      0.148571
  H      -5.015916     -6.566093      1.675698
  H      -2.109734     -6.143531      0.739444
  H      -3.043213     -7.647828      0.574548
  C      -3.493099     -3.662541      1.266427
  C      -3.468071     -3.303609     -0.095165
  C      -2.837481     -2.109379     -0.419650
  C      -2.244504     -1.321322      0.575843
  C      -2.284146     -1.750451      1.909619
  C      -1.459745     -1.113623      2.973883
  O      -0.870412     -1.776854      3.822966
  C      -1.350096      0.403088      2.938359
  O      -1.742464      1.163158      2.099915
  Br     -0.417139      1.086910      4.565563
  N      -2.911228     -2.902807      2.221579
  C      -5.915942     -6.093233      4.207646
  C      -6.985917     -6.991702      4.440131
  C      -8.275112     -6.498218      4.328102
  C      -8.513469     -5.160339      3.993099
  C      -7.429209     -4.299509      3.811449
  C      -7.688472     -2.896321      3.415908
  O      -8.842974     -2.469483      3.251820
  C      -6.506525     -2.064312      3.186284
  O      -5.310576     -2.385387      3.345037
  Br     -6.854992     -0.276966      2.588983
  N      -6.168767     -4.769473      3.957046
  C      -2.439113     -5.088235      5.705734
  C      -1.557155     -5.616855      6.670956
  C      -2.062173     -5.869127      7.939492
  C      -3.406776     -5.630155      8.227199
  C      -4.233976     -5.066393      7.241666
  C      -5.675808     -4.897192      7.606222
  O      -6.196021     -5.658172      8.416064
  C      -6.450477     -3.717526      7.041827
  O      -6.019683     -2.774266      6.443362
  Br     -8.398448     -3.876055      7.432167
  N      -3.733963     -4.770712      6.029110
  H      -3.963935     -3.915917     -0.845928
  H      -2.801689     -1.777261     -1.457730
  H      -1.706151     -0.413232      0.319744
  H      -6.793773     -8.033721      4.687391
  H      -9.120605     -7.166511      4.497654
  H      -9.516441     -4.760302      3.869686
  H      -0.520314     -5.824751      6.412306
  H      -1.407799     -6.273208      8.712917
  H      -3.838970     -5.853017      9.199698
  N      -3.482347     -2.497809      4.903563
  H      -3.893655     -1.585030      4.735100
  H      -2.724105     -2.508084      5.578754
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.153119485030
  N      -4.085483     -4.704087      1.872585
  C      -4.228037     -5.964001      1.199269
  C      -2.890480     -6.770466      1.215740
  N      -2.418217     -7.172006      2.507670
  C      -3.215289     -8.094710      3.271702
  C      -3.913924     -7.452412      4.485586
  N      -4.600240     -6.244088      4.140185
  Mo     -4.094015     -4.052862      3.891472
  N      -2.262893     -4.850778      4.398005
  C      -1.137518     -5.232875      3.585762
  C      -1.176663     -6.698110      3.065360
  H      -0.191478     -5.090810      4.138194
  H      -1.100701     -4.538472      2.736383
  H      -0.918983     -7.375095      3.895360
  H      -0.358507     -6.784208      2.324714
  H      -4.608193     -8.183786      4.932938
  H      -3.155207     -7.249182      5.259754
  H      -3.971143     -8.530881      2.600945
  H      -2.595284     -8.932364      3.646906
  H      -4.512292     -5.823005      0.141687
  H      -5.024910     -6.551603      1.670808
  H      -2.113102     -6.160248      0.731739
  H      -3.063290     -7.653728      0.566100
  C      -3.464538     -3.667974      1.259854
  C      -3.419572     -3.315100     -0.104272
  C      -2.783603     -2.123239     -0.423994
  C      -2.211082     -1.323624      0.577658
  C      -2.271984     -1.748442      1.909647
  C      -1.465955     -1.101608      2.984848
  O      -0.831310     -1.757672      3.806302
  C      -1.425968      0.418849      2.965811
  O      -1.903018      1.163469      2.156725
  Br     -0.476879      1.130340      4.568427
  N      -2.891691     -2.906216      2.217597
  C      -5.919093     -6.078642      4.211229
  C      -6.987906     -6.976386      4.442889
  C      -8.278476     -6.482734      4.337554
  C      -8.511760     -5.142758      4.007039
  C      -7.425671     -4.283542      3.823123
  C      -7.688593     -2.886228      3.414205
  O      -8.844175     -2.455047      3.256438
  C      -6.506622     -2.066442      3.154272
  O      -5.306570     -2.373482      3.306917
  Br     -6.868858     -0.289189      2.512032
  N      -6.162276     -4.752666      3.964550
  C      -2.432762     -5.095765      5.713746
  C      -1.544633     -5.621467      6.674591
  C      -2.039125     -5.862530      7.948848
  C      -3.384288     -5.623014      8.242543
  C      -4.216907     -5.070808      7.256738
  C      -5.662351     -4.923490      7.615718
  O      -6.183073     -5.704845      8.406402
  C      -6.445318     -3.749681      7.050520
  O      -6.014701     -2.778609      6.496689
  Br     -8.384847     -3.906419      7.461534
  N      -3.723967     -4.776048      6.039086
  H      -3.907781     -3.928232     -0.859882
  H      -2.731661     -1.795899     -1.463456
  H      -1.675497     -0.412158      0.324033
  H      -6.793635     -8.019206      4.686878
  H      -9.125086     -7.150137      4.506908
  H      -9.513549     -4.738720      3.883875
  H      -0.510016     -5.834467      6.409233
  H      -1.378575     -6.259911      8.720961
  H      -3.809672     -5.842354      9.219342
  N      -3.503386     -2.477208      4.897239
  H      -3.920000     -1.568460      4.718653
  H      -2.741698     -2.464879      5.570107
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.154658875172
  N      -4.075552     -4.705497      1.866997
  C      -4.229257     -5.963560      1.190868
  C      -2.897536     -6.779785      1.204364
  N      -2.428203     -7.189278      2.496088
  C      -3.236008     -8.103849      3.259543
  C      -3.924350     -7.454709      4.475831
  N      -4.601644     -6.240760      4.131420
  Mo     -4.086734     -4.056718      3.885802
  N      -2.274570     -4.853224      4.394032
  C      -1.152107     -5.244368      3.578973
  C      -1.192582     -6.712299      3.062851
  H      -0.202974     -5.104151      4.126639
  H      -1.115089     -4.555374      2.725270
  H      -0.936871     -7.387896      3.894604
  H      -0.369344     -6.793593      2.326628
  H      -4.618866     -8.181690      4.929984
  H      -3.158463     -7.254389      5.244563
  H      -3.998281     -8.529826      2.589740
  H      -2.626111     -8.949723      3.634588
  H      -4.514311     -5.820666      0.133549
  H      -5.030189     -6.545055      1.662952
  H      -2.115835     -6.174148      0.721564
  H      -3.076550     -7.660940      0.553237
  C      -3.440577     -3.676676      1.257409
  C      -3.371187     -3.329675     -0.107992
  C      -2.733933     -2.137034     -0.419116
  C      -2.185898     -1.327078      0.591476
  C      -2.267011     -1.750085      1.920842
  C      -1.479100     -1.093360      3.006599
  O      -0.811990     -1.741218      3.808605
  C      -1.525058      0.425864      3.020793
  O      -2.069722      1.149642      2.234267
  Br     -0.539668      1.167580      4.584112
  N      -2.879674     -2.912946      2.221322
  C      -5.920990     -6.070669      4.209434
  C      -6.986462     -6.970544      4.439289
  C      -8.279188     -6.478113      4.340142
  C      -8.509679     -5.136250      4.013561
  C      -7.424416     -4.276346      3.826990
  C      -7.690483     -2.884178      3.404110
  O      -8.847265     -2.449316      3.256785
  C      -6.507551     -2.079004      3.109454
  O      -5.305216     -2.376714      3.257153
  Br     -6.874222     -0.313342      2.418678
  N      -6.157681     -4.742526      3.966256
  C      -2.433547     -5.105478      5.714376
  C      -1.536527     -5.629994      6.665835
  C      -2.018099     -5.863863      7.947085
  C      -3.361439     -5.619905      8.251216
  C      -4.201834     -5.073637      7.270116
  C      -5.645625     -4.923022      7.631230
  O      -6.167964     -5.703893      8.421941
  C      -6.408048     -3.722778      7.093745
  O      -5.955797     -2.754856      6.551195
  Br     -8.348708     -3.845935      7.491671
  N      -3.721734     -4.784389      6.045721
  H      -3.845489     -3.945003     -0.870938
  H      -2.663311     -1.812878     -1.458793
  H      -1.655673     -0.410508      0.342756
  H      -6.788535     -8.013939      4.678491
  H      -9.125878     -7.145841      4.508239
  H      -9.510717     -4.729576      3.890118
  H      -0.504977     -5.846446      6.390576
  H      -1.350266     -6.256853      8.715316
  H      -3.776563     -5.834646      9.233858
  N      -3.526660     -2.461081      4.897394
  H      -3.945472     -1.553031      4.718858
  H      -2.762719     -2.431374      5.567756
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.155933827802
  N      -4.065527     -4.709136      1.860468
  C      -4.229195     -5.966581      1.184348
  C      -2.904439     -6.792527      1.195585
  N      -2.436868     -7.205732      2.488206
  C      -3.254152     -8.109946      3.255560
  C      -3.932074     -7.449735      4.471655
  N      -4.603141     -6.232832      4.125297
  Mo     -4.078433     -4.058075      3.876814
  N      -2.283345     -4.850246      4.384533
  C      -1.164413     -5.252287      3.568139
  C      -1.206063     -6.724178      3.061604
  H      -0.214330     -5.111332      4.114158
  H      -1.126383     -4.571273      2.708265
  H      -0.954204     -7.394622      3.898773
  H      -0.378097     -6.806633      2.330456
  H      -4.628359     -8.168985      4.935571
  H      -3.158407     -7.249940      5.233181
  H      -4.024099     -8.527496      2.589164
  H      -2.652726     -8.962059      3.630639
  H      -4.516886     -5.820157      0.128017
  H      -5.032957     -6.541647      1.659456
  H      -2.119014     -6.191663      0.712531
  H      -3.088866     -7.673300      0.545792
  C      -3.419891     -3.686287      1.254270
  C      -3.327376     -3.346631     -0.111544
  C      -2.690834     -2.151568     -0.414758
  C      -2.164807     -1.333904      0.603656
  C      -2.261495     -1.755189      1.931951
  C      -1.486559     -1.090040      3.025420
  O      -0.777359     -1.728667      3.797198
  C      -1.597918      0.424566      3.069030
  O      -2.231645      1.123691      2.327145
  Br     -0.612230      1.191411      4.617261
  N      -2.869444     -2.920323      2.224626
  C      -5.921797     -6.057005      4.212556
  C      -6.986808     -6.955691      4.446405
  C      -8.279753     -6.459001      4.357866
  C      -8.506719     -5.115848      4.032896
  C      -7.421406     -4.258809      3.835329
  C      -7.686552     -2.869821      3.399392
  O      -8.843943     -2.429890      3.270596
  C      -6.502539     -2.081452      3.061197
  O      -5.300304     -2.377242      3.199954
  Br     -6.868372     -0.331765      2.319726
  N      -6.153867     -4.726733      3.969878
  C      -2.432193     -5.105426      5.709650
  C      -1.525537     -5.627769      6.650505
  C      -1.994579     -5.856650      7.939021
  C      -3.335515     -5.614151      8.253643
  C      -4.185861     -5.070814      7.279557
  C      -5.630717     -4.929497      7.643136
  O      -6.154644     -5.737803      8.404526
  C      -6.398321     -3.723209      7.122697
  O      -5.939904     -2.737217      6.621446
  Br     -8.346177     -3.877703      7.463015
  N      -3.718788     -4.785545      6.049973
  H      -3.786313     -3.966089     -0.880775
  H      -2.602948     -1.830105     -1.454192
  H      -1.639329     -0.413188      0.359437
  H      -6.788515     -8.000007      4.681635
  H      -9.127869     -7.124169      4.529668
  H      -9.506693     -4.704430      3.913279
  H      -0.497110     -5.846291      6.364847
  H      -1.319615     -6.247201      8.702379
  H      -3.740817     -5.830798      9.240304
  N      -3.544827     -2.448683      4.891743
  H      -3.965888     -1.541118      4.715907
  H      -2.778222     -2.407968      5.558355
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.157036455515
  N      -4.054848     -4.715439      1.851382
  C      -4.223754     -5.971845      1.174562
  C      -2.905446     -6.805241      1.186471
  N      -2.441029     -7.220945      2.480511
  C      -3.266781     -8.115683      3.251361
  C      -3.937644     -7.446273      4.465945
  N      -4.606709     -6.228891      4.117139
  Mo     -4.074165     -4.063110      3.865618
  N      -2.291735     -4.847099      4.373541
  C      -1.175231     -5.258295      3.557569
  C      -1.215872     -6.733956      3.061308
  H      -0.226481     -5.114369      4.105036
  H      -1.135618     -4.584818      2.692191
  H      -0.970271     -7.398288      3.905152
  H      -0.382475     -6.820522      2.337049
  H      -4.635471     -8.158472      4.938309
  H      -3.158204     -7.245622      5.221164
  H      -4.042502     -8.525930      2.587099
  H      -2.672201     -8.972387      3.625814
  H      -4.512821     -5.819805      0.119334
  H      -5.029917     -6.542386      1.651180
  H      -2.115992     -6.207978      0.705244
  H      -3.091933     -7.685792      0.537936
  C      -3.402263     -3.694100      1.253052
  C      -3.286865     -3.358180     -0.111068
  C      -2.654305     -2.156880     -0.401882
  C      -2.153263     -1.335601      0.626671
  C      -2.263817     -1.760692      1.952876
  C      -1.504316     -1.089317      3.055830
  O      -0.756252     -1.715831      3.798698
  C      -1.671819      0.418421      3.125388
  O      -2.342629      1.095360      2.395597
  Br     -0.613020      1.220314      4.603039
  N      -2.866112     -2.928113      2.233004
  C      -5.924259     -6.048603      4.213120
  C      -6.990510     -6.944687      4.452045
  C      -8.282206     -6.442359      4.371861
  C      -8.506878     -5.099200      4.047718
  C      -7.421292     -4.245104      3.840669
  C      -7.684582     -2.857792      3.395444
  O      -8.842001     -2.413092      3.289246
  C      -6.502345     -2.083840      3.012924
  O      -5.301176     -2.380783      3.139989
  Br     -6.872168     -0.353791      2.225211
  N      -6.154968     -4.716851      3.971037
  C      -2.433182     -5.104278      5.701840
  C      -1.517626     -5.622712      6.633570
  C      -1.975340     -5.848021      7.928672
  C      -3.312712     -5.608879      8.253600
  C      -4.173018     -5.070798      7.284714
  C      -5.618398     -4.935126      7.651606
  O      -6.136977     -5.751404      8.406351
  C      -6.391011     -3.724601      7.142633
  O      -5.926706     -2.729225      6.669014
  Br     -8.338045     -3.884726      7.484391
  N      -3.718865     -4.789853      6.051496
  H      -3.727260     -3.981331     -0.887872
  H      -2.550181     -1.833363     -1.439104
  H      -1.635110     -0.407886      0.391813
  H      -6.793894     -7.990004      4.683598
  H      -9.131880     -7.104556      4.547260
  H      -9.505840     -4.683902      3.932020
  H      -0.491628     -5.840562      6.339388
  H      -1.293400     -6.235083      8.687448
  H      -3.708802     -5.826671      9.243893
  N      -3.573671     -2.446622      4.883423
  H      -4.000543     -1.541346      4.708795
  H      -2.805747     -2.397595      5.548088
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.158032915479
  N      -4.042408     -4.726749      1.836371
  C      -4.214317     -5.982319      1.159566
  C      -2.902328     -6.822386      1.175855
  N      -2.442582     -7.238355      2.472111
  C      -3.276924     -8.122763      3.246815
  C      -3.942744     -7.444708      4.458706
  N      -4.611554     -6.227949      4.106097
  Mo     -4.070117     -4.071174      3.847926
  N      -2.294717     -4.846009      4.357230
  C      -1.180621     -5.267530      3.542557
  C      -1.222065     -6.747250      3.058939
  H      -0.233628     -5.119724      4.091662
  H      -1.139121     -4.601887      2.671576
  H      -0.985134     -7.404340      3.910763
  H      -0.383431     -6.843063      2.342436
  H      -4.642200     -8.150381      4.938184
  H      -3.159609     -7.242260      5.209086
  H      -4.056702     -8.526748      2.583520
  H      -2.689135     -8.983367      3.621445
  H      -4.503196     -5.825404      0.105042
  H      -5.023397     -6.548396      1.636868
  H      -2.107769     -6.229835      0.697042
  H      -3.089586     -7.703548      0.529341
  C      -3.385052     -3.704267      1.247745
  C      -3.249322     -3.369344     -0.113311
  C      -2.619887     -2.161220     -0.389919
  C      -2.142189     -1.340106      0.648802
  C      -2.267260     -1.770793      1.972616
  C      -1.523565     -1.098170      3.086961
  O      -0.754121     -1.716812      3.813422
  C      -1.741396      0.400757      3.188224
  O      -2.473336      1.055426      2.498585
  Br     -0.718936      1.209426      4.684524
  N      -2.865308     -2.940107      2.238356
  C      -5.927558     -6.042532      4.210556
  C      -6.997535     -6.932649      4.457454
  C      -8.286311     -6.422625      4.383058
  C      -8.508334     -5.080689      4.057453
  C      -7.420492     -4.231567      3.841053
  C      -7.680398     -2.844828      3.389821
  O      -8.836601     -2.393487      3.309030
  C      -6.502442     -2.084487      2.963012
  O      -5.302616     -2.386675      3.074928
  Br     -6.881914     -0.375627      2.137095
  N      -6.157593     -4.710513      3.967230
  C      -2.430923     -5.102246      5.687327
  C      -1.507346     -5.616071      6.611995
  C      -1.954048     -5.837886      7.912851
  C      -3.286286     -5.598914      8.249187
  C      -4.155268     -5.066232      7.284014
  C      -5.597686     -4.921609      7.660216
  O      -6.111039     -5.726156      8.428443
  C      -6.360314     -3.693878      7.171354
  O      -5.882349     -2.705323      6.698872
  Br     -8.307403     -3.838804      7.522486
  N      -3.714823     -4.793361      6.046507
  H      -3.671547     -3.995074     -0.897514
  H      -2.500541     -1.833358     -1.423889
  H      -1.630024     -0.405716      0.426088
  H      -6.805797     -7.978963      4.687714
  H      -9.138242     -7.080384      4.563710
  H      -9.506021     -4.661495      3.946136
  H      -0.483491     -5.832926      6.310784
  H      -1.265031     -6.220952      8.667020
  H      -3.673252     -5.812453      9.243973
  N      -3.606245     -2.450290      4.865795
  H      -4.042179     -1.549580      4.688313
  H      -2.838673     -2.393707      5.530803
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.159012414024
  N      -4.030737     -4.738325      1.821368
  C      -4.204788     -5.993290      1.144932
  C      -2.897697     -6.838665      1.168557
  N      -2.444194     -7.253001      2.467875
  C      -3.287673     -8.127225      3.245114
  C      -3.949794     -7.442004      4.454166
  N      -4.617597     -6.225156      4.097432
  Mo     -4.066788     -4.076755      3.829319
  N      -2.292886     -4.842444      4.342147
  C      -1.181471     -5.275773      3.528541
  C      -1.226837     -6.759782      3.059352
  H      -0.234497     -5.124373      4.076296
  H      -1.139090     -4.618217      2.651591
  H      -0.999505     -7.409161      3.919552
  H      -0.383164     -6.867803      2.350686
  H      -4.650415     -8.143253      4.938324
  H      -3.164976     -7.237723      5.202115
  H      -4.069566     -8.525708      2.581072
  H      -2.707589     -8.992068      3.621675
  H      -4.491447     -5.834893      0.090034
  H      -5.017467     -6.554875      1.621828
  H      -2.097534     -6.251821      0.691978
  H      -3.085240     -7.721259      0.524222
  C      -3.369655     -3.713767      1.241213
  C      -3.218325     -3.376755     -0.116563
  C      -2.589361     -2.163758     -0.379835
  C      -2.129282     -1.344736      0.667410
  C      -2.269276     -1.780459      1.988565
  C      -1.542647     -1.110485      3.115956
  O      -0.763520     -1.725955      3.835563
  C      -1.804369      0.378557      3.249688
  O      -2.558546      1.023889      2.575413
  Br     -0.787708      1.188612      4.746924
  N      -2.866001     -2.952045      2.241436
  C      -5.932303     -6.033704      4.211350
  C      -7.006568     -6.915717      4.469149
  C      -8.292305     -6.397287      4.403152
  C      -8.511306     -5.056267      4.076296
  C      -7.419394     -4.214419      3.847156
  C      -7.676321     -2.827540      3.394179
  O      -8.830028     -2.365806      3.342395
  C      -6.504955     -2.082367      2.922263
  O      -5.305546     -2.392257      3.013363
  Br     -6.899231     -0.392104      2.069193
  N      -6.160467     -4.702467      3.965407
  C      -2.424386     -5.094057      5.673704
  C      -1.493002     -5.600848      6.594428
  C      -1.929530     -5.819899      7.899263
  C      -3.258960     -5.584680      8.245001
  C      -4.135290     -5.058172      7.282309
  C      -5.576197     -4.917296      7.666604
  O      -6.091546     -5.734135      8.418997
  C      -6.344898     -3.689225      7.183078
  O      -5.868217     -2.684549      6.744699
  Br     -8.295198     -3.870294      7.494029
  N      -3.706484     -4.791644      6.039939
  H      -3.626349     -4.003095     -0.907344
  H      -2.457040     -1.831442     -1.410721
  H      -1.620053     -0.405943      0.456700
  H      -6.821001     -7.963122      4.699620
  H      -9.146446     -7.049931      4.592171
  H      -9.507804     -4.632716      3.972676
  H      -0.470236     -5.815383      6.288299
  H      -1.233362     -6.198266      8.649234
  H      -3.639041     -5.795681      9.242846
  N      -3.639722     -2.447650      4.844076
  H      -4.086214     -1.553596      4.658721
  H      -2.874943     -2.380374      5.511841
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.160081310469
  N      -4.020319     -4.752136      1.805598
  C      -4.193009     -6.005779      1.127726
  C      -2.888395     -6.853414      1.162253
  N      -2.443895     -7.264417      2.465776
  C      -3.296213     -8.130893      3.242649
  C      -3.958668     -7.442063      4.448611
  N      -4.626051     -6.225239      4.087441
  Mo     -4.068266     -4.084380      3.808901
  N      -2.289366     -4.839737      4.328096
  C      -1.179386     -5.282402      3.516011
  C      -1.229099     -6.770180      3.061543
  H      -0.231552     -5.127035      4.060554
  H      -1.137583     -4.631813      2.633806
  H      -1.011487     -7.411722      3.929930
  H      -0.380258     -6.890976      2.361067
  H      -4.659565     -8.142567      4.933245
  H      -3.175572     -7.235050      5.197783
  H      -4.076978     -8.525809      2.575382
  H      -2.723587     -8.999329      3.622952
  H      -4.473851     -5.848290      0.071185
  H      -5.009943     -6.564615      1.601014
  H      -2.082673     -6.271491      0.689208
  H      -3.073771     -7.737727      0.519263
  C      -3.357024     -3.722840      1.235227
  C      -3.194678     -3.377854     -0.118462
  C      -2.566690     -2.160094     -0.366354
  C      -2.119614     -1.346778      0.690165
  C      -2.273313     -1.790043      2.007331
  C      -1.566635     -1.128764      3.150992
  O      -0.772654     -1.742510      3.858084
  C      -1.846222      0.354395      3.302565
  O      -2.605073      1.003127      2.636276
  Br     -0.827440      1.155890      4.802399
  N      -2.870924     -2.965452      2.246331
  C      -5.940051     -6.029474      4.209776
  C      -7.017443     -6.903799      4.478006
  C      -8.301162     -6.379638      4.417511
  C      -8.518395     -5.039550      4.088876
  C      -7.422058     -4.203850      3.850176
  C      -7.678088     -2.817043      3.398617
  O      -8.828653     -2.343840      3.376291
  C      -6.515049     -2.084911      2.887872
  O      -5.315496     -2.403111      2.955496
  Br     -6.925941     -0.405456      2.026047
  N      -6.166747     -4.699834      3.960761
  C      -2.417530     -5.086076      5.660009
  C      -1.478887     -5.584527      6.579801
  C      -1.906176     -5.801028      7.886882
  C      -3.234935     -5.569810      8.240229
  C      -4.116402     -5.050815      7.278217
  C      -5.554694     -4.910981      7.670272
  O      -6.071633     -5.726132      8.422342
  C      -6.321125     -3.678006      7.191961
  O      -5.842911     -2.664554      6.775441
  Br     -8.271424     -3.870946      7.482485
  N      -3.697939     -4.790615      6.030548
  H      -3.590727     -4.002121     -0.916586
  H      -2.424207     -1.820818     -1.393578
  H      -1.610976     -0.404878      0.493418
  H      -6.837673     -7.951818      4.710552
  H      -9.156404     -7.028748      4.613725
  H      -9.514286     -4.613812      3.991564
  H      -0.456160     -5.795007      6.271036
  H      -1.203119     -6.173838      8.633192
  H      -3.610256     -5.777016      9.240393
  N      -3.682310     -2.443093      4.821878
  H      -4.141028     -1.558035      4.624047
  H      -2.924340     -2.361245      5.496217
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.161203480460
  N      -4.010287     -4.768246      1.788377
  C      -4.180728     -6.020568      1.109089
  C      -2.877699     -6.869873      1.156364
  N      -2.443764     -7.274674      2.465319
  C      -3.304336     -8.133804      3.241521
  C      -3.968658     -7.441000      4.443517
  N      -4.635005     -6.224184      4.076516
  Mo     -4.070857     -4.091556      3.784657
  N      -2.282488     -4.838191      4.312363
  C      -1.174238     -5.289398      3.501543
  C      -1.229777     -6.780844      3.063077
  H      -0.224009     -5.130571      4.040483
  H      -1.134117     -4.645795      2.613965
  H      -1.020691     -7.413881      3.939731
  H      -0.376632     -6.914977      2.369779
  H      -4.669549     -8.142090      4.927215
  H      -3.188863     -7.230217      5.195571
  H      -4.082874     -8.527471      2.571080
  H      -2.739127     -9.005025      3.628076
  H      -4.453293     -5.866546      0.049833
  H      -5.002682     -6.576818      1.577226
  H      -2.066853     -6.292991      0.686144
  H      -3.060697     -7.756584      0.515160
  C      -3.344462     -3.734417      1.226733
  C      -3.176018     -3.377891     -0.122714
  C      -2.548567     -2.156767     -0.355009
  C      -2.109523     -1.350760      0.710936
  C      -2.274588     -1.801831      2.023156
  C      -1.589412     -1.153547      3.184918
  O      -0.798290     -1.773837      3.892775
  C      -1.892203      0.320231      3.363959
  O      -2.642229      0.981390      2.699035
  Br     -0.907123      1.096412      4.901668
  N      -2.875202     -2.981556      2.248497
  C      -5.948683     -6.024545      4.207319
  C      -7.027503     -6.891782      4.486520
  C      -8.310489     -6.363917      4.429386
  C      -8.525831     -5.024511      4.097099
  C      -7.425355     -4.194033      3.850168
  C      -7.681345     -2.808137      3.399767
  O      -8.828558     -2.323445      3.403104
  C      -6.526053     -2.089571      2.855522
  O      -5.326623     -2.417047      2.897296
  Br     -6.947897     -0.412365      1.997196
  N      -6.172770     -4.696381      3.953438
  C      -2.407265     -5.077400      5.644497
  C      -1.461786     -5.567623      6.564776
  C      -1.880048     -5.780485      7.873193
  C      -3.209794     -5.551891      8.232807
  C      -4.094792     -5.039606      7.271781
  C      -5.529869     -4.899556      7.672373
  O      -6.049973     -5.711477      8.424616
  C      -6.290078     -3.657072      7.204718
  O      -5.807519     -2.635438      6.814316
  Br     -8.240291     -3.848470      7.475870
  N      -3.685949     -4.785992      6.017899
  H      -3.564107     -3.997707     -0.928178
  H      -2.399439     -1.809136     -1.378627
  H      -1.599381     -0.407008      0.527623
  H      -6.852684     -7.939793      4.723676
  H      -9.166171     -7.010511      4.632281
  H      -9.521524     -4.597761      4.004094
  H      -0.438839     -5.774352      6.253863
  H      -1.170656     -6.148043      8.616203
  H      -3.581603     -5.755177      9.234976
  N      -3.724538     -2.433079      4.795785
  H      -4.193882     -1.557608      4.581705
  H      -2.977843     -2.333611      5.480393
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.162331075579
  N      -4.001774     -4.783648      1.773140
  C      -4.169157     -6.034498      1.091716
  C      -2.867501     -6.885093      1.149648
  N      -2.443406     -7.283677      2.463727
  C      -3.310233     -8.136985      3.239178
  C      -3.976431     -7.439991      4.437350
  N      -4.642774     -6.223769      4.065486
  Mo     -4.075718     -4.099212      3.762159
  N      -2.278911     -4.837472      4.298472
  C      -1.172599     -5.294719      3.488249
  C      -1.230831     -6.789313      3.063443
  H      -0.220037     -5.132320      4.021866
  H      -1.134732     -4.657692      2.595751
  H      -1.028030     -7.414613      3.947146
  H      -0.373786     -6.932744      2.376412
  H      -4.676889     -8.141600      4.920842
  H      -3.199063     -7.225486      5.191176
  H      -4.087274     -8.530379      2.566936
  H      -2.750856     -9.009914      3.631431
  H      -4.433613     -5.882545      0.030014
  H      -4.995437     -6.589338      1.554271
  H      -2.053064     -6.311270      0.682071
  H      -3.047647     -7.773771      0.509944
  C      -3.333873     -3.745737      1.219944
  C      -3.160589     -3.375866     -0.124897
  C      -2.536396     -2.150541     -0.340738
  C      -2.104786     -1.352670      0.735853
  C      -2.276955     -1.813887      2.042179
  C      -1.608862     -1.181067      3.221060
  O      -0.807912     -1.805602      3.915992
  C      -1.928318      0.283727      3.424217
  O      -2.674829      0.954371      2.764465
  Br     -0.970496      1.038062      4.993508
  N      -2.879851     -2.997481      2.252190
  C      -5.956543     -6.022204      4.205081
  C      -7.033783     -6.886130      4.493474
  C      -8.317622     -6.357275      4.439922
  C      -8.532328     -5.018329      4.104608
  C      -7.430797     -4.189983      3.850045
  C      -7.687889     -2.805430      3.399022
  O      -8.832033     -2.311653      3.424802
  C      -6.539775     -2.100262      2.824173
  O      -5.341332     -2.434935      2.839541
  Br     -6.967789     -0.422174      1.968107
  N      -6.179044     -4.694666      3.946738
  C      -2.399267     -5.071224      5.631412
  C      -1.447731     -5.555041      6.551162
  C      -1.858025     -5.765100      7.861113
  C      -3.188516     -5.537155      8.226094
  C      -4.075707     -5.028859      7.267094
  C      -5.507732     -4.879496      7.672488
  O      -6.038596     -5.687519      8.419335
  C      -6.249542     -3.618098      7.219478
  O      -5.748011     -2.593410      6.864655
  Br     -8.203869     -3.788121      7.451330
  N      -3.676377     -4.781861      6.008132
  H      -3.541600     -3.989905     -0.938180
  H      -2.382915     -1.792510     -1.360213
  H      -1.594379     -0.406572      0.565117
  H      -6.860488     -7.933592      4.734480
  H      -9.172583     -7.003112      4.647998
  H      -9.528323     -4.591686      4.014544
  H      -0.424892     -5.758195      6.237291
  H      -1.143593     -6.128353      8.601359
  H      -3.556458     -5.736672      9.230482
  N      -3.769933     -2.423820      4.772283
  H      -4.247196     -1.556631      4.542335
  H      -3.036682     -2.305701      5.468512
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.163559607377
  N      -3.993171     -4.799306      1.758168
  C      -4.157202     -6.048802      1.074626
  C      -2.857150     -6.901362      1.142174
  N      -2.442773     -7.293302      2.461341
  C      -3.314163     -8.141583      3.236303
  C      -3.982198     -7.439238      4.430477
  N      -4.648835     -6.224134      4.054021
  Mo     -4.081420     -4.107480      3.739559
  N      -2.275074     -4.841101      4.286645
  C      -1.171433     -5.302567      3.476357
  C      -1.230830     -6.799671      3.062222
  H      -0.216097     -5.137598      4.004598
  H      -1.135758     -4.671387      2.579585
  H      -1.032385     -7.418783      3.951457
  H      -0.370754     -6.949474      2.379923
  H      -4.682443     -8.140840      4.914387
  H      -3.206617     -7.221410      5.185355
  H      -4.090612     -8.535885      2.563812
  H      -2.759504     -9.015299      3.634370
  H      -4.412787     -5.898036      0.010376
  H      -4.987840     -6.602712      1.530799
  H      -2.040171     -6.329280      0.676914
  H      -3.034565     -7.791636      0.503733
  C      -3.323107     -3.758365      1.212412
  C      -3.148720     -3.371819     -0.127422
  C      -2.529709     -2.142025     -0.326891
  C      -2.103866     -1.352783      0.760691
  C      -2.279838     -1.825060      2.060560
  C      -1.630393     -1.206574      3.257193
  O      -0.824625     -1.835811      3.943160
  C      -1.973224      0.246385      3.486218
  O      -2.712645      0.924741      2.826559
  Br     -1.065678      0.977708      5.101674
  N      -2.882482     -3.013291      2.254323
  C      -5.963112     -6.021840      4.202226
  C      -7.036014     -6.885818      4.498376
  C      -8.322294     -6.358714      4.447418
  C      -8.537024     -5.020357      4.108671
  C      -7.437398     -4.191115      3.847750
  C      -7.696213     -2.808148      3.395263
  O      -8.837704     -2.307125      3.440025
  C      -6.553458     -2.115861      2.796177
  O      -5.356833     -2.456045      2.783232
  Br     -6.980888     -0.428934      1.948391
  N      -6.184248     -4.693911      3.938922
  C      -2.390963     -5.069551      5.620072
  C      -1.435664     -5.550664      6.539319
  C      -1.840459     -5.759154      7.850339
  C      -3.171539     -5.528118      8.219080
  C      -4.057511     -5.017818      7.263134
  C      -5.486311     -4.845903      7.669278
  O      -6.039361     -5.647087      8.403788
  C      -6.190095     -3.550650      7.240454
  O      -5.648196     -2.530563      6.939780
  Br     -8.151115     -3.666609      7.412719
  N      -3.666567     -4.777674      6.000123
  H      -3.524848     -3.978390     -0.948773
  H      -2.375396     -1.771637     -1.341921
  H      -1.595219     -0.403596      0.600405
  H      -6.860911     -7.932089      4.743376
  H      -9.175665     -7.005400      4.659007
  H      -9.533793     -4.594764      4.019310
  H      -0.413243     -5.751573      6.222151
  H      -1.123592     -6.121296      8.588694
  H      -3.536045     -5.724309      9.225657
  N      -3.812905     -2.415986      4.748622
  H      -4.295572     -1.555767      4.503392
  H      -3.095754     -2.278167      5.457883
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.164796758943
  N      -3.985127     -4.813182      1.744215
  C      -4.145810     -6.061642      1.058609
  C      -2.847906     -6.916357      1.133984
  N      -2.441642     -7.302841      2.457347
  C      -3.316232     -8.147033      3.232280
  C      -3.985182     -7.439381      4.423111
  N      -4.653102     -6.225866      4.043306
  Mo     -4.087914     -4.116385      3.719505
  N      -2.274598     -4.845865      4.277418
  C      -1.173247     -5.310256      3.467058
  C      -1.231005     -6.809423      3.060362
  H      -0.216255     -5.142343      3.991914
  H      -1.139234     -4.684526      2.566447
  H      -1.036387     -7.423862      3.953826
  H      -0.367993     -6.962880      2.382488
  H      -4.685622     -8.139670      4.908746
  H      -3.209755     -7.219295      5.177378
  H      -4.093336     -8.541640      2.560554
  H      -2.764896     -9.021171      3.634131
  H      -4.393946     -5.909352     -0.007374
  H      -4.980047     -6.615049      1.509075
  H      -2.029021     -6.344868      0.671223
  H      -3.022387     -7.807936      0.496765
  C      -3.313893     -3.769603      1.205642
  C      -3.137498     -3.366196     -0.128692
  C      -2.524458     -2.131271     -0.312287
  C      -2.105718     -1.350675      0.785743
  C      -2.284822     -1.834895      2.079441
  C      -1.650689     -1.228319      3.291487
  O      -0.837166     -1.859301      3.966316
  C      -2.017709      0.212705      3.544247
  O      -2.753855      0.893917      2.884515
  Br     -1.155908      0.925329      5.197353
  N      -2.884972     -3.027085      2.256243
  C      -5.967847     -6.023773      4.199527
  C      -7.035823     -6.889591      4.502409
  C      -8.324574     -6.364681      4.454610
  C      -8.540324     -5.027424      4.113075
  C      -7.444411     -4.196145      3.845561
  C      -7.703933     -2.813611      3.392293
  O      -8.842395     -2.306438      3.455427
  C      -6.566775     -2.133860      2.769431
  O      -5.373166     -2.479296      2.727527
  Br     -6.994256     -0.437717      1.928448
  N      -6.189247     -4.695459      3.931856
  C      -2.385987     -5.070319      5.611149
  C      -1.428120     -5.551257      6.528767
  C      -1.828519     -5.759966      7.841201
  C      -3.158331     -5.524283      8.214542
  C      -4.042038     -5.008227      7.262191
  C      -5.467226     -4.804531      7.666425
  O      -6.049486     -5.595217      8.384975
  C      -6.121913     -3.471434      7.260529
  O      -5.528257     -2.464807      7.023330
  Br     -8.087083     -3.520647      7.355224
  N      -3.659855     -4.774634      5.996455
  H      -3.507790     -3.965323     -0.958268
  H      -2.369182     -1.748392     -1.322512
  H      -1.600314     -0.398020      0.634556
  H      -6.857068     -7.934522      4.750168
  H      -9.176238     -7.012497      4.669198
  H      -9.537786     -4.602489      4.024521
  H      -0.406512     -5.750277      6.207583
  H      -1.110366     -6.123364      8.577561
  H      -3.518220     -5.717928      9.223577
  N      -3.855999     -2.413409      4.726731
  H      -4.341595     -1.558349      4.468034
  H      -3.156015     -2.258308      5.449534
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.166045164307
  N      -3.976678     -4.824937      1.730233
  C      -4.135012     -6.072793      1.042871
  C      -2.840211     -6.930398      1.125410
  N      -2.440631     -7.312519      2.452212
  C      -3.317508     -8.153638      3.227336
  C      -3.986658     -7.441416      4.415574
  N      -4.656031     -6.229508      4.033472
  Mo     -4.094232     -4.126023      3.701880
  N      -2.276849     -4.852626      4.271142
  C      -1.176874     -5.319063      3.461079
  C      -1.231430     -6.819670      3.058350
  H      -0.219476     -5.147957      3.984717
  H      -1.143769     -4.698024      2.557287
  H      -1.040757     -7.431561      3.954510
  H      -0.365718     -6.975048      2.384548
  H      -4.688116     -8.139172      4.903512
  H      -3.210292     -7.220539      5.168370
  H      -4.096006     -8.547585      2.556588
  H      -2.768371     -9.028206      3.630860
  H      -4.376829     -5.916616     -0.024143
  H      -4.972747     -6.625212      1.488304
  H      -2.019201     -6.359577      0.665319
  H      -3.012040     -7.823325      0.489732
  C      -3.304521     -3.779342      1.198543
  C      -3.124218     -3.359386     -0.129874
  C      -2.515812     -2.119605     -0.299010
  C      -2.106112     -1.346907      0.807913
  C      -2.290875     -1.842631      2.096187
  C      -1.674174     -1.241844      3.321900
  O      -0.859581     -1.872237      3.994767
  C      -2.066943      0.188562      3.591619
  O      -2.794887      0.869846      2.923752
  Br     -1.260363      0.884739      5.281487
  N      -2.885817     -3.038315      2.256576
  C      -5.970999     -6.027421      4.196345
  C      -7.035335     -6.894908      4.505422
  C      -8.325574     -6.371099      4.460865
  C      -8.542616     -5.035515      4.116587
  C      -7.450540     -4.202966      3.842005
  C      -7.708489     -2.819281      3.389823
  O      -8.842573     -2.305128      3.473493
  C      -6.576996     -2.150932      2.745103
  O      -5.387970     -2.503645      2.673055
  Br     -7.006126     -0.443494      1.915490
  N      -6.193898     -4.699326      3.924552
  C      -2.384234     -5.073658      5.604481
  C      -1.424443     -5.556575      6.519363
  C      -1.820577     -5.767074      7.833393
  C      -3.146924     -5.525640      8.213470
  C      -4.028188     -5.000693      7.265246
  C      -5.448422     -4.759155      7.668738
  O      -6.060894     -5.532486      8.375619
  C      -6.050480     -3.390315      7.279684
  O      -5.402220     -2.406154      7.102452
  Br     -8.013259     -3.369644      7.298389
  N      -3.655697     -4.772619      5.997600
  H      -3.487639     -3.951359     -0.967700
  H      -2.358370     -1.725528     -1.304497
  H      -1.605209     -0.390557      0.664624
  H      -6.852805     -7.938540      4.755464
  H      -9.176194     -7.019281      4.678450
  H      -9.540299     -4.610005      4.029005
  H      -0.404003     -5.753982      6.193434
  H      -1.101468     -6.134124      8.566955
  H      -3.500660     -5.717887      9.225177
  N      -3.896568     -2.417087      4.705795
  H      -4.380874     -1.564787      4.434078
  H      -3.214695     -2.249008      5.443039
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.167257932615
  N      -3.967235     -4.835112      1.715807
  C      -4.124677     -6.082750      1.027296
  C      -2.833355     -6.943175      1.118050
  N      -2.439957     -7.321242      2.447916
  C      -3.319822     -8.159687      3.222862
  C      -3.988972     -7.444610      4.409157
  N      -4.659001     -6.233635      4.024747
  Mo     -4.098953     -4.135659      3.685879
  N      -2.281352     -4.857481      4.265362
  C      -1.181102     -5.326184      3.456495
  C      -1.232731     -6.828082      3.057898
  H      -0.224468     -5.150867      3.980075
  H      -1.148748     -4.709765      2.549612
  H      -1.046624     -7.437827      3.956373
  H      -0.364352     -6.985717      2.388437
  H      -4.691653     -8.139788      4.898856
  H      -3.211996     -7.223394      5.161039
  H      -4.098902     -8.551815      2.551671
  H      -2.772953     -9.035159      3.627009
  H      -4.361092     -5.922955     -0.040347
  H      -4.966098     -6.632887      1.468772
  H      -2.009040     -6.374826      0.660666
  H      -3.002969     -7.838111      0.484928
  C      -3.294035     -3.787517      1.190742
  C      -3.105134     -3.354504     -0.131972
  C      -2.499695     -2.110565     -0.288435
  C      -2.102258     -1.343545      0.825278
  C      -2.296421     -1.849573      2.108804
  C      -1.699033     -1.250350      3.345910
  O      -0.882416     -1.875132      4.020542
  C      -2.118559      0.171027      3.627335
  O      -2.838880      0.850750      2.950133
  Br     -1.361961      0.852013      5.344534
  N      -2.885514     -3.048179      2.255125
  C      -5.973750     -6.029934      4.192915
  C      -7.037971     -6.895508      4.508879
  C      -8.327553     -6.369486      4.467940
  C      -8.544948     -5.035366      4.121191
  C      -7.453422     -4.205321      3.838972
  C      -7.706544     -2.819100      3.389859
  O      -8.833701     -2.294913      3.496736
  C      -6.582257     -2.162537      2.720537
  O      -5.399795     -2.527799      2.618144
  Br     -7.017195     -0.446757      1.903901
  N      -6.198013     -4.703479      3.917701
  C      -2.384708     -5.075121      5.598539
  C      -1.421717     -5.559514      6.509650
  C      -1.811896     -5.772402      7.825267
  C      -3.133844     -5.526948      8.214613
  C      -4.014743     -4.994051      7.270631
  C      -5.430190     -4.725264      7.676901
  O      -6.065138     -5.485992      8.374730
  C      -5.992741     -3.330487      7.303800
  O      -5.306923     -2.363161      7.180788
  Br     -7.948954     -3.265925      7.261137
  N      -3.652465     -4.769810      6.000972
  H      -3.459112     -3.941107     -0.977536
  H      -2.336919     -1.708746     -1.289834
  H      -1.605860     -0.383818      0.690468
  H      -6.854870     -7.938360      4.761267
  H      -9.178492     -7.015855      4.689665
  H      -9.541919     -4.607470      4.036057
  H      -0.402671     -5.755413      6.178836
  H      -1.090261     -6.143427      8.554330
  H      -3.480974     -5.719514      9.228432
  N      -3.935799     -2.423456      4.683087
  H      -4.416667     -1.573179      4.397732
  H      -3.272010     -2.246890      5.435153
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.168466836722
  N      -3.957226     -4.841921      1.701681
  C      -4.115234     -6.089774      1.012386
  C      -2.827356     -6.952963      1.111825
  N      -2.439620     -7.327451      2.444333
  C      -3.321911     -8.165400      3.217900
  C      -3.991293     -7.450343      4.403661
  N      -4.661117     -6.239643      4.017627
  Mo     -4.103348     -4.145832      3.673403
  N      -2.289735     -4.862985      4.262994
  C      -1.186819     -5.331646      3.456090
  C      -1.234592     -6.833914      3.058781
  H      -0.232144     -5.151583      3.981194
  H      -1.155193     -4.718157      2.547279
  H      -1.052203     -7.443879      3.957695
  H      -0.364061     -6.991581      2.392505
  H      -4.695285     -8.143702      4.893760
  H      -3.214427     -7.229526      5.155683
  H      -4.100573     -8.555048      2.544839
  H      -2.776333     -9.041910      3.621162
  H      -4.346660     -5.926755     -0.055684
  H      -4.960646     -6.636563      1.450413
  H      -1.998998     -6.388322      0.657067
  H      -2.995323     -7.850332      0.481850
  C      -3.283065     -3.793055      1.181698
  C      -3.082446     -3.350430     -0.135934
  C      -2.478827     -2.103371     -0.283315
  C      -2.094971     -1.338447      0.834214
  C      -2.300243     -1.852868      2.114036
  C      -1.722774     -1.249606      3.359058
  O      -0.905161     -1.863844      4.040711
  C      -2.167520      0.166181      3.644991
  O      -2.876991      0.843765      2.954505
  Br     -1.458278      0.834556      5.381988
  N      -2.882374     -3.054078      2.250199
  C      -5.975735     -6.034090      4.188547
  C      -7.042372     -6.895836      4.510609
  C      -8.329881     -6.366221      4.472722
  C      -8.547570     -5.033164      4.124018
  C      -7.454228     -4.207767      3.835913
  C      -7.700113     -2.817805      3.392549
  O      -8.818697     -2.282602      3.522067
  C      -6.582382     -2.170511      2.701996
  O      -5.408905     -2.553055      2.568156
  Br     -7.023475     -0.444189      1.907915
  N      -6.201683     -4.710357      3.911128
  C      -2.389170     -5.078478      5.595962
  C      -1.422805     -5.566907      6.501595
  C      -1.806328     -5.782502      7.818645
  C      -3.122884     -5.531720      8.219638
  C      -4.004950     -4.990079      7.280766
  C      -5.413943     -4.696691      7.695423
  O      -6.066768     -5.446338      8.389354
  C      -5.944728     -3.283456      7.335201
  O      -5.232559     -2.329218      7.252486
  Br     -7.892797     -3.190333      7.242060
  N      -3.651900     -4.767639      6.008978
  H      -3.425743     -3.933509     -0.988333
  H      -2.309359     -1.698260     -1.282139
  H      -1.603359     -0.375674      0.706544
  H      -6.860434     -7.938213      4.765614
  H      -9.181945     -7.009796      4.698568
  H      -9.543338     -4.602103      4.041821
  H      -0.405526     -5.762808      6.165714
  H      -1.081316     -6.158633      8.541875
  H      -3.462645     -5.723925      9.235738
  N      -3.971196     -2.433058      4.661740
  H      -4.446189     -1.583140      4.364606
  H      -3.326309     -2.253907      5.429948
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.169600807772
  N      -3.947809     -4.850620      1.687791
  C      -4.104916     -6.098312      0.997500
  C      -2.819302     -6.962947      1.106713
  N      -2.438878     -7.332031      2.442860
  C      -3.324593     -8.169151      3.214252
  C      -3.996070     -7.454967      4.398856
  N      -4.665798     -6.244299      4.010309
  Mo     -4.108321     -4.155908      3.659125
  N      -2.295639     -4.865479      4.257591
  C      -1.189702     -5.333862      3.452694
  C      -1.235692     -6.836806      3.060151
  H      -0.236077     -5.148957      3.977497
  H      -1.159780     -4.723018      2.542071
  H      -1.056074     -7.444858      3.960878
  H      -0.363122     -6.996488      2.396790
  H      -4.700112     -8.149061      4.887672
  H      -3.221419     -7.232367      5.152863
  H      -4.101023     -8.557595      2.538093
  H      -2.781271     -9.046745      3.619003
  H      -4.330331     -5.935887     -0.071870
  H      -4.954312     -6.642241      1.431606
  H      -1.986823     -6.402725      0.654113
  H      -2.985508     -7.863090      0.479747
  C      -3.273210     -3.799211      1.173340
  C      -3.060244     -3.348627     -0.139641
  C      -2.460073     -2.098727     -0.276983
  C      -2.090115     -1.335261      0.845324
  C      -2.305775     -1.857131      2.120487
  C      -1.747292     -1.256964      3.374252
  O      -0.928944     -1.865718      4.060582
  C      -2.209138      0.153716      3.666957
  O      -2.906598      0.836991      2.969395
  Br     -1.538166      0.802333      5.423694
  N      -2.883107     -3.062150      2.247255
  C      -5.980378     -6.037289      4.184559
  C      -7.049626     -6.892978      4.513783
  C      -8.335309     -6.358788      4.479128
  C      -8.552212     -5.025623      4.128408
  C      -7.454731     -4.206327      3.834181
  C      -7.693733     -2.813084      3.397009
  O      -8.802944     -2.264831      3.549726
  C      -6.582601     -2.176170      2.684043
  O      -5.419952     -2.579953      2.519071
  Br     -7.022208     -0.439314      1.914762
  N      -6.206292     -4.716242      3.904723
  C      -2.390828     -5.078321      5.591053
  C      -1.419688     -5.568707      6.492396
  C      -1.795442     -5.785181      7.810448
  C      -3.109265     -5.530481      8.221386
  C      -3.993321     -4.984688      7.286892
  C      -5.394682     -4.674601      7.712002
  O      -6.057751     -5.414686      8.407556
  C      -5.904675     -3.252049      7.358808
  O      -5.183232     -2.301838      7.307741
  Br     -7.845608     -3.144070      7.216602
  N      -3.648573     -4.764029      6.011923
  H      -3.391436     -3.929295     -0.998590
  H      -2.283219     -1.691215     -1.273626
  H      -1.602161     -0.369544      0.727503
  H      -6.871574     -7.935309      4.772327
  H      -9.188435     -6.999324      4.710045
  H      -9.547114     -4.592258      4.050379
  H      -0.403690     -5.764784      6.152715
  H      -1.065849     -6.163791      8.527929
  H      -3.443911     -5.720367      9.239475
  N      -4.010612     -2.436373      4.639806
  H      -4.481278     -1.589067      4.328686
  H      -3.386413     -2.253672      5.424201
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.170704692810
  N      -3.938170     -4.852199      1.675291
  C      -4.095143     -6.100500      0.984566
  C      -2.812574     -6.968054      1.102642
  N      -2.439258     -7.333304      2.442078
  C      -3.326286     -8.172875      3.209685
  C      -4.000198     -7.462103      4.394698
  N      -4.669258     -6.251081      4.005376
  Mo     -4.115141     -4.165827      3.650436
  N      -2.307632     -4.871022      4.259321
  C      -1.196763     -5.335236      3.456708
  C      -1.238195     -6.837244      3.063054
  H      -0.245258     -5.146019      3.983575
  H      -1.168006     -4.724051      2.546350
  H      -1.059203     -7.447227      3.962742
  H      -0.364297     -6.994189      2.400485
  H      -4.704684     -8.157693      4.880797
  H      -3.228036     -7.239157      5.151238
  H      -4.100527     -8.559789      2.530201
  H      -2.783352     -9.051398      3.613814
  H      -4.314466     -5.938554     -0.086175
  H      -4.948855     -6.640919      1.414658
  H      -1.975798     -6.412428      0.652221
  H      -2.978030     -7.870376      0.478188
  C      -3.263253     -3.800388      1.163952
  C      -3.034503     -3.348277     -0.146061
  C      -2.437613     -2.096653     -0.278867
  C      -2.083349     -1.328194      0.845366
  C      -2.309524     -1.852706      2.118060
  C      -1.768648     -1.247435      3.376049
  O      -0.956781     -1.848060      4.075932
  C      -2.238576      0.165583      3.661169
  O      -2.918460      0.850413      2.947851
  Br     -1.606143      0.808965      5.430793
  N      -2.880217     -3.061034      2.240231
  C      -5.984612     -6.044913      4.178975
  C      -7.056457     -6.896331      4.512197
  C      -8.340545     -6.359145      4.479500
  C      -8.557334     -5.025499      4.127698
  C      -7.456546     -4.211144      3.830126
  C      -7.688775     -2.814245      3.401730
  O      -8.788814     -2.255500      3.575507
  C      -6.580190     -2.182344      2.676306
  O      -5.431032     -2.608392      2.478611
  Br     -7.009375     -0.425933      1.948848
  N      -6.211539     -4.726232      3.897293
  C      -2.398371     -5.083886      5.592959
  C      -1.423217     -5.582644      6.486867
  C      -1.791894     -5.803156      7.805557
  C      -3.102040     -5.541883      8.227471
  C      -3.987842     -4.985922      7.300611
  C      -5.377604     -4.652267      7.741369
  O      -6.046670     -5.376727      8.449425
  C      -5.866801     -3.223687      7.390891
  O      -5.136005     -2.279432      7.353966
  Br     -7.802257     -3.094859      7.217936
  N      -3.650353     -4.762981      6.023371
  H      -3.351852     -3.930077     -1.009831
  H      -2.251979     -1.692807     -1.275559
  H      -1.600360     -0.359428      0.733030
  H      -6.881338     -7.938625      4.773811
  H      -9.194474     -6.997622      4.713801
  H      -9.551866     -4.590879      4.053034
  H      -0.409196     -5.780881      6.142332
  H      -1.058753     -6.188494      8.516036
  H      -3.431036     -5.730642      9.247625
  N      -4.046526     -2.441694      4.623537
  H      -4.510795     -1.594140      4.303592
  H      -3.441337     -2.260970      5.422968
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.171746157597
  N      -3.928271     -4.859121      1.662631
  C      -4.083495     -6.107157      0.971244
  C      -2.804208     -6.977645      1.098169
  N      -2.439541     -7.337516      2.441662
  C      -3.329834     -8.175924      3.206589
  C      -4.006756     -7.465324      4.389785
  N      -4.675864     -6.254262      3.998552
  Mo     -4.120834     -4.175195      3.636535
  N      -2.312616     -4.873278      4.253894
  C      -1.200063     -5.337410      3.452495
  C      -1.240011     -6.840131      3.064552
  H      -0.248928     -5.144286      3.978522
  H      -1.172853     -4.728522      2.540563
  H      -1.063001     -7.447005      3.966874
  H      -0.364294     -6.999793      2.404660
  H      -4.711469     -8.162332      4.873577
  H      -3.237400     -7.240497      5.148648
  H      -4.102219     -8.562068      2.524585
  H      -2.789764     -9.055624      3.612846
  H      -4.296217     -5.946892     -0.101213
  H      -4.941170     -6.645031      1.396948
  H      -1.963413     -6.426589      0.649610
  H      -2.968929     -7.881856      0.476050
  C      -3.252923     -3.805054      1.157017
  C      -3.009010     -3.349924     -0.149455
  C      -2.417440     -2.095509     -0.273040
  C      -2.080459     -1.325700      0.856520
  C      -2.316589     -1.854052      2.124938
  C      -1.795060     -1.252145      3.391601
  O      -0.987054     -1.850046      4.098382
  C      -2.276577      0.156984      3.678094
  O      -2.946001      0.844731      2.957843
  Br     -1.680919      0.791098      5.465030
  N      -2.882753     -3.066160      2.238700
  C      -5.991606     -6.048266      4.174514
  C      -7.064720     -6.894393      4.513657
  C      -8.347804     -6.352329      4.483857
  C      -8.561902     -5.017577      4.131536
  C      -7.457977     -4.208200      3.829138
  C      -7.682567     -2.807691      3.407397
  O      -8.772490     -2.236513      3.602109
  C      -6.578419     -2.187262      2.661263
  O      -5.444850     -2.637449      2.431638
  Br     -6.989470     -0.416384      1.960707
  N      -6.216886     -4.730343      3.890064
  C      -2.398412     -5.083779      5.588749
  C      -1.418195     -5.586194      6.476928
  C      -1.778470     -5.807667      7.797107
  C      -3.086196     -5.541765      8.227424
  C      -3.974575     -4.981357      7.306911
  C      -5.355228     -4.632884      7.759825
  O      -6.024653     -5.344347      8.480282
  C      -5.832745     -3.201808      7.409140
  O      -5.100960     -2.258535      7.390929
  Br     -7.765435     -3.059093      7.206726
  N      -3.645747     -4.758756      6.026653
  H      -3.311519     -3.932017     -1.018442
  H      -2.222114     -1.691104     -1.267751
  H      -1.602139     -0.353499      0.753289
  H      -6.894378     -7.936908      4.778101
  H      -9.202622     -6.988051      4.722389
  H      -9.556068     -4.581446      4.061717
  H      -0.406158     -5.786095      6.127485
  H      -1.041363     -6.196056      8.501778
  H      -3.410561     -5.728216      9.249603
  N      -4.088584     -2.441852      4.602681
  H      -4.549268     -1.597036      4.270640
  H      -3.503965     -2.258298      5.416569
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.172730170660
  N      -3.918635     -4.861943      1.652040
  C      -4.072975     -6.109838      0.960371
  C      -2.797865     -6.984557      1.094818
  N      -2.440864     -7.339644      2.441775
  C      -3.332460     -8.178361      3.204206
  C      -4.012632     -7.468383      4.386130
  N      -4.682267     -6.257610      3.994162
  Mo     -4.127716     -4.183864      3.626084
  N      -2.319586     -4.877374      4.252515
  C      -1.205557     -5.339247      3.451627
  C      -1.242185     -6.842114      3.066019
  H      -0.255102     -5.142716      3.977782
  H      -1.179768     -4.731380      2.539006
  H      -1.065713     -7.447520      3.969546
  H      -0.365525     -7.002296      2.407459
  H      -4.718112     -8.166474      4.867279
  H      -3.245577     -7.242782      5.146902
  H      -4.103855     -8.564046      2.520725
  H      -2.793871     -9.058681      3.611242
  H      -4.279529     -5.949718     -0.113434
  H      -4.934526     -6.645074      1.381761
  H      -1.953359     -6.437935      0.647695
  H      -2.962794     -7.890225      0.475123
  C      -3.242748     -3.806588      1.151285
  C      -2.982250     -3.351977     -0.152544
  C      -2.395660     -2.095028     -0.270203
  C      -2.076909     -1.321591      0.862649
  C      -2.323008     -1.850829      2.128385
  C      -1.818082     -1.247440      3.401266
  O      -1.018189     -1.842705      4.118229
  C      -2.305017      0.161560      3.681139
  O      -2.961231      0.849124      2.949340
  Br     -1.744230      0.796177      5.480779
  N      -2.884040     -3.065609      2.236304
  C      -5.999016     -6.053283      4.169897
  C      -7.072623     -6.896260      4.512889
  C      -8.355031     -6.350562      4.485400
  C      -8.566560     -5.015152      4.133719
  C      -7.461628     -4.208926      3.828059
  C      -7.678792     -2.804527      3.413350
  O      -8.758443     -2.222900      3.626714
  C      -6.576284     -2.192974      2.653486
  O      -5.460732     -2.666737      2.390548
  Br     -6.962828     -0.402243      1.988221
  N      -6.223055     -4.735406      3.882477
  C      -2.400469     -5.086805      5.588033
  C      -1.416412     -5.597008      6.468173
  C      -1.768605     -5.820826      7.790332
  C      -3.071879     -5.547725      8.229740
  C      -3.962717     -4.978974      7.317404
  C      -5.333465     -4.612202      7.783271
  O      -6.000956     -5.307169      8.521144
  C      -5.802538     -3.181558      7.424290
  O      -5.069389     -2.239782      7.416138
  Br     -7.734407     -3.028681      7.195638
  N      -3.642602     -4.754440      6.035173
  H      -3.269599     -3.936374     -1.025161
  H      -2.189509     -1.692158     -1.263324
  H      -1.603453     -0.346411      0.764693
  H      -6.905640     -7.938800      4.779370
  H      -9.210419     -6.984284      4.726808
  H      -9.560671     -4.578027      4.068299
  H      -0.407518     -5.800526      6.111922
  H      -1.028885     -6.215144      8.488828
  H      -3.390315     -5.732722      9.254172
  N      -4.128730     -2.444762      4.584545
  H      -4.585520     -1.601019      4.244269
  H      -3.563450     -2.261353      5.412038
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.173636869680
  N      -3.908161     -4.865655      1.642196
  C      -4.062573     -6.112915      0.949831
  C      -2.792345     -6.992601      1.091788
  N      -2.443080     -7.342651      2.442056
  C      -3.336890     -8.180064      3.202696
  C      -4.019828     -7.469471      4.382911
  N      -4.689757     -6.258843      3.990071
  Mo     -4.133269     -4.191849      3.614675
  N      -2.324209     -4.879863      4.248884
  C      -1.210149     -5.341765      3.448030
  C      -1.244826     -6.845611      3.067283
  H      -0.259847     -5.141846      3.973262
  H      -1.185760     -4.736666      2.533601
  H      -1.070304     -7.447893      3.973305
  H      -0.367108     -7.008807      2.411021
  H      -4.726583     -8.167761      4.861847
  H      -3.254605     -7.243433      5.145166
  H      -4.107752     -8.564872      2.518026
  H      -2.800776     -9.061276      3.610900
  H      -4.263299     -5.951804     -0.124987
  H      -4.928134     -6.645188      1.366942
  H      -1.943723     -6.451080      0.646172
  H      -2.958032     -7.899857      0.474925
  C      -3.230925     -3.808689      1.147354
  C      -2.952617     -3.355566     -0.153443
  C      -2.370135     -2.095876     -0.264783
  C      -2.070990     -1.319556      0.871086
  C      -2.329497     -1.849042      2.134153
  C      -1.842594     -1.243576      3.413784
  O      -1.050266     -1.836300      4.140486
  C      -2.338428      0.163134      3.687181
  O      -2.985183      0.848433      2.945385
  Br     -1.808827      0.800086      5.496718
  N      -2.886371     -3.065769      2.235775
  C      -6.007343     -6.054937      4.165828
  C      -7.081824     -6.894124      4.513127
  C      -8.363082     -6.343828      4.488202
  C      -8.571173     -5.008130      4.137067
  C      -7.465080     -4.205779      3.827416
  C      -7.673826     -2.797649      3.417647
  O      -8.742392     -2.204931      3.647824
  C      -6.573490     -2.197371      2.642273
  O      -5.477740     -2.695596      2.347375
  Br     -6.934741     -0.388553      2.008695
  N      -6.229172     -4.737096      3.874792
  C      -2.399890     -5.087302      5.585307
  C      -1.411641     -5.603926      6.457031
  C      -1.754147     -5.828665      7.781940
  C      -3.052013     -5.549609      8.231195
  C      -3.946907     -4.974476      7.326842
  C      -5.310370     -4.598047      7.805554
  O      -5.969945     -5.280068      8.562451
  C      -5.780946     -3.170430      7.438917
  O      -5.051548     -2.226006      7.437015
  Br     -7.714188     -3.021834      7.195392
  N      -3.636638     -4.748089      6.042389
  H      -3.224300     -3.942828     -1.029087
  H      -2.151327     -1.693708     -1.255402
  H      -1.601995     -0.341713      0.778206
  H      -6.918665     -7.936771      4.781357
  H      -9.219429     -6.974919      4.732671
  H      -9.564810     -4.569031      4.076259
  H      -0.406640     -5.811700      6.092558
  H      -1.011193     -6.227891      8.474068
  H      -3.363408     -5.733598      9.258005
  N      -4.170106     -2.448517      4.563298
  H      -4.623541     -1.606448      4.214202
  H      -3.623628     -2.264354      5.403307
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.174459319620
  N      -3.898055     -4.868353      1.634727
  C      -4.053317     -6.114374      0.940570
  C      -2.788014     -6.999244      1.089628
  N      -2.446345     -7.344405      2.442962
  C      -3.342018     -8.181178      3.201656
  C      -4.027924     -7.470690      4.380664
  N      -4.697941     -6.259968      3.987454
  Mo     -4.139394     -4.199879      3.604977
  N      -2.328774     -4.882755      4.246170
  C      -1.214739     -5.344002      3.445079
  C      -1.247831     -6.848824      3.068782
  H      -0.264318     -5.140777      3.968899
  H      -1.192100     -4.741690      2.528838
  H      -1.075241     -7.448410      3.976960
  H      -0.369443     -7.014991      2.414313
  H      -4.736080     -8.169425      4.856809
  H      -3.264646     -7.244747      5.144724
  H      -4.112188     -8.565203      2.515682
  H      -2.807989     -9.063150      3.610850
  H      -4.248259     -5.951119     -0.134985
  H      -4.923019     -6.643651      1.353002
  H      -1.935222     -6.462926      0.645638
  H      -2.954820     -7.908058      0.475537
  C      -3.219323     -3.809597      1.145738
  C      -2.923073     -3.358488     -0.151821
  C      -2.343517     -2.096658     -0.258204
  C      -2.063302     -1.317161      0.879428
  C      -2.335534     -1.845580      2.140192
  C      -1.865620     -1.236257      3.425022
  O      -1.083643     -1.827929      4.163476
  C      -2.365496      0.170250      3.687840
  O      -2.999757      0.854555      2.934503
  Br     -1.865575      0.810434      5.505460
  N      -2.889504     -3.063799      2.236869
  C      -6.016595     -6.056612      4.161769
  C      -7.091770     -6.892979      4.512309
  C      -8.372080     -6.339383      4.489596
  C      -8.577447     -5.003501      4.139185
  C      -7.470486     -4.204603      3.826044
  C      -7.671584     -2.792989      3.421148
  O      -8.729417     -2.190119      3.666174
  C      -6.572024     -2.202847      2.633998
  O      -5.497134     -2.724638      2.308527
  Br     -6.905064     -0.373848      2.038482
  N      -6.236463     -4.739260      3.866787
  C      -2.399204     -5.088700      5.583068
  C      -1.406964     -5.612942      6.445637
  C      -1.739144     -5.838404      7.773305
  C      -3.030724     -5.551845      8.233555
  C      -3.929772     -4.969504      7.337534
  C      -5.284489     -4.581428      7.830698
  O      -5.934968     -5.248180      8.609212
  C      -5.761757     -3.161481      7.445505
  O      -5.038530     -2.212376      7.437579
  Br     -7.696730     -3.027932      7.191251
  N      -3.629873     -4.741104      6.050877
  H      -3.179752     -3.949076     -1.029729
  H      -2.111515     -1.695754     -1.246275
  H      -1.597742     -0.337362      0.790112
  H      -6.931312     -7.935655      4.781934
  H      -9.229082     -6.968504      4.736578
  H      -9.570581     -4.562444      4.082630
  H      -0.406598     -5.826103      6.071793
  H      -0.992941     -6.243129      8.458657
  H      -3.334129     -5.734038      9.263081
  N      -4.211056     -2.454092      4.544346
  H      -4.660537     -1.612843      4.187873
  H      -3.684494     -2.270688      5.397336
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.175183319736
  N      -3.887070     -4.870508      1.628824
  C      -4.044668     -6.114717      0.931829
  C      -2.785025     -7.005675      1.087652
  N      -2.450915     -7.346295      2.443940
  C      -3.349263     -8.181663      3.200812
  C      -4.037080     -7.471056      4.378958
  N      -4.706335     -6.259596      3.985731
  Mo     -4.144282     -4.207027      3.595811
  N      -2.332621     -4.884295      4.242572
  C      -1.219135     -5.346488      3.441073
  C      -1.252053     -6.852572      3.070560
  H      -0.268171     -5.139880      3.962541
  H      -1.198509     -4.748128      2.522272
  H      -1.082403     -7.449154      3.981239
  H      -0.372895     -7.022770      2.418240
  H      -4.746691     -8.169887      4.852708
  H      -3.275306     -7.245725      5.144594
  H      -4.118864     -8.564147      2.513304
  H      -2.817904     -9.064829      3.610956
  H      -4.234117     -5.948355     -0.144189
  H      -4.918912     -6.640184      1.339638
  H      -1.927543     -6.475485      0.645327
  H      -2.953820     -7.916053      0.476484
  C      -3.206419     -3.810152      1.145656
  C      -2.891114     -3.362713     -0.148348
  C      -2.313248     -2.099232     -0.250210
  C      -2.052591     -1.315697      0.888627
  C      -2.340968     -1.841802      2.147198
  C      -1.889258     -1.226853      3.436293
  O      -1.117886     -1.816413      4.187766
  C      -2.393416      0.179627      3.685777
  O      -3.017493      0.860567      2.920627
  Br     -1.918993      0.827054      5.507382
  N      -2.893138     -3.060781      2.239190
  C      -6.025926     -6.055577      4.158314
  C      -7.102148     -6.889019      4.512053
  C      -8.381311     -6.332184      4.492077
  C      -8.584333     -4.995955      4.141895
  C      -7.475997     -4.201219      3.824192
  C      -7.669750     -2.786881      3.421578
  O      -8.717490     -2.174107      3.678882
  C      -6.570987     -2.207871      2.621806
  O      -5.517506     -2.752699      2.268997
  Br     -6.878076     -0.362162      2.058229
  N      -6.243965     -4.739286      3.858954
  C      -2.397233     -5.088410      5.580332
  C      -1.400603     -5.619828      6.433745
  C      -1.721391     -5.845591      7.764139
  C      -3.006758     -5.552987      8.236126
  C      -3.910404     -4.964344      7.348319
  C      -5.258514     -4.572592      7.855179
  O      -5.893908     -5.226370      8.657333
  C      -5.748957     -3.161581      7.454949
  O      -5.035332     -2.205227      7.438365
  Br     -7.685885     -3.052148      7.200926
  N      -3.621176     -4.732921      6.059563
  H      -3.132343     -3.957435     -1.027874
  H      -2.066542     -1.700475     -1.235564
  H      -1.589862     -0.334318      0.802421
  H      -6.943850     -7.931773      4.782694
  H      -9.239035     -6.959192      4.741863
  H      -9.576552     -4.552211      4.089338
  H      -0.405418     -5.839124      6.049900
  H      -0.971429     -6.255872      8.442058
  H      -3.302144     -5.734944      9.267986
  N      -4.251083     -2.460238      4.525472
  H      -4.694407     -1.618854      4.161456
  H      -3.745560     -2.278128      5.391481
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.175822778556
  N      -3.876399     -4.870773      1.626070
  C      -4.037679     -6.112406      0.925036
  C      -2.784269     -7.010429      1.086605
  N      -2.457286     -7.346946      2.445642
  C      -3.357988     -8.181320      3.200699
  C      -4.047216     -7.471205      4.378715
  N      -4.715300     -6.258621      3.986313
  Mo     -4.149298     -4.213446      3.589114
  N      -2.336438     -4.885708      4.239880
  C      -1.223771     -5.348728      3.437512
  C      -1.257464     -6.855900      3.072559
  H      -0.271829     -5.138955      3.955883
  H      -1.205757     -4.754264      2.516172
  H      -1.090659     -7.450001      3.985351
  H      -0.377968     -7.030223      2.421779
  H      -4.758101     -8.170487      4.849805
  H      -3.286891     -7.246925      5.146053
  H      -4.127126     -8.562085      2.511703
  H      -2.829041     -9.065756      3.611398
  H      -4.221787     -5.941999     -0.151202
  H      -4.916771     -6.633547      1.328077
  H      -1.921976     -6.487047      0.645529
  H      -2.956186     -7.922102      0.478297
  C      -3.194263     -3.808680      1.148107
  C      -2.859773     -3.365658     -0.142247
  C      -2.282323     -2.101429     -0.240652
  C      -2.040108     -1.313403      0.898539
  C      -2.345506     -1.835697      2.155089
  C      -1.909471     -1.214289      3.446520
  O      -1.152446     -1.803888      4.212954
  C      -2.410065      0.195294      3.679053
  O      -3.021166      0.874004      2.901039
  Br     -1.957065      0.852510      5.502265
  N      -2.898047     -3.054693      2.243523
  C      -6.035949     -6.054193      4.155600
  C      -7.112781     -6.886016      4.511371
  C      -8.391307     -6.327895      4.493406
  C      -8.593151     -4.991461      4.143193
  C      -7.483959     -4.199882      3.821533
  C      -7.673201     -2.784227      3.419199
  O      -8.713163     -2.164070      3.684834
  C      -6.574267     -2.214555      2.609577
  O      -5.540737     -2.779091      2.233751
  Br     -6.858700     -0.354763      2.073321
  N      -6.252991     -4.739440      3.851284
  C      -2.394762     -5.088579      5.578356
  C      -1.393613     -5.628587      6.421722
  C      -1.702133     -5.854739      7.754706
  C      -2.980783     -5.554785      8.239555
  C      -3.889081     -4.959122      7.360810
  C      -5.229175     -4.562138      7.882870
  O      -5.847990     -5.201134      8.709992
  C      -5.739678     -3.166171      7.456975
  O      -5.040038     -2.199994      7.420686
  Br     -7.678591     -3.091728      7.205812
  N      -3.611004     -4.723987      6.069932
  H      -3.086169     -3.964791     -1.022758
  H      -2.020432     -1.705944     -1.223397
  H      -1.578547     -0.331307      0.814648
  H      -6.955164     -7.928715      4.782726
  H      -9.249223     -6.953715      4.745443
  H      -9.584657     -4.545712      4.093614
  H      -0.404366     -5.855181      6.026991
  H      -0.948190     -6.271180      8.424424
  H      -3.267510     -5.736066      9.273929
  N      -4.288492     -2.466908      4.511250
  H      -4.721353     -1.622938      4.140550
  H      -3.805389     -2.288590      5.390931
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.176411927174
  N      -3.865032     -4.869342      1.624975
  C      -4.031702     -6.108139      0.919748
  C      -2.785577     -7.014573      1.086788
  N      -2.465171     -7.347206      2.448411
  C      -3.368580     -8.179823      3.202146
  C      -4.058042     -7.469813      4.380334
  N      -4.724391     -6.255838      3.988966
  Mo     -4.153053     -4.218051      3.583625
  N      -2.339747     -4.885477      4.237478
  C      -1.228426     -5.350675      3.433934
  C      -1.264206     -6.858982      3.075408
  H      -0.275117     -5.137723      3.948369
  H      -1.213457     -4.760784      2.509623
  H      -1.100648     -7.450572      3.990379
  H      -0.384498     -7.038231      2.426194
  H      -4.769933     -8.169360      4.849455
  H      -3.298724     -7.246700      5.149004
  H      -4.137588     -8.558375      2.511799
  H      -2.842409     -9.065843      3.613257
  H      -4.210629     -5.933560     -0.156606
  H      -4.916147     -6.623719      1.318357
  H      -1.917986     -6.499481      0.646326
  H      -2.962046     -7.927517      0.481778
  C      -3.181709     -3.805879      1.151284
  C      -2.827262     -3.369470     -0.135470
  C      -2.248856     -2.105227     -0.231535
  C      -2.024683     -1.311553      0.907051
  C      -2.348707     -1.828090      2.161931
  C      -1.926867     -1.198881      3.454025
  O      -1.187517     -1.788885      4.237790
  C      -2.417663      0.216771      3.665665
  O      -3.015277      0.892097      2.873814
  Br     -1.978919      0.889129      5.485940
  N      -2.903486     -3.046075      2.247881
  C      -6.046219     -6.050258      4.153790
  C      -7.123786     -6.880720      4.511226
  C      -8.401820     -6.321935      4.495005
  C      -8.603152     -4.985394      4.144153
  C      -7.493043     -4.196925      3.817694
  C      -7.679696     -2.781167      3.413210
  O      -8.712848     -2.154413      3.685811
  C      -6.581510     -2.220292      2.592522
  O      -5.565906     -2.801283      2.198590
  Br     -6.847215     -0.349142      2.078581
  N      -6.262987     -4.737525      3.843575
  C      -2.391033     -5.086577      5.576922
  C      -1.384565     -5.634441      6.409972
  C      -1.679830     -5.861283      7.745385
  C      -2.952321     -5.556786      8.243397
  C      -3.866059     -4.955203      7.374127
  C      -5.201873     -4.564263      7.909991
  O      -5.797321     -5.192821      8.762246
  C      -5.741506     -3.185321      7.465623
  O      -5.062859     -2.204921      7.413912
  Br     -7.681992     -3.156999      7.221975
  N      -3.598938     -4.714053      6.081497
  H      -3.038641     -3.973999     -1.016074
  H      -1.970765     -1.714828     -1.211859
  H      -1.562877     -0.329483      0.824950
  H      -6.966113     -7.923233      4.783473
  H      -9.259808     -6.946688      4.749461
  H      -9.593894     -4.537717      4.096964
  H      -0.401527     -5.868198      6.004168
  H      -0.921259     -6.283656      8.406134
  H      -3.230841     -5.740267      9.279555
  N      -4.323632     -2.473103      4.497072
  H      -4.742261     -1.625429      4.117935
  H      -3.861823     -2.298241      5.388912
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.176994656613
  N      -3.854288     -4.866555      1.626730
  C      -4.026839     -6.101987      0.916486
  C      -2.788444     -7.017520      1.088493
  N      -2.474172     -7.346774      2.452404
  C      -3.379818     -8.178177      3.204872
  C      -4.069443     -7.468743      4.383682
  N      -4.734048     -6.253419      3.993629
  Mo     -4.157297     -4.222726      3.580309
  N      -2.343504     -4.886153      4.236689
  C      -1.233355     -5.352755      3.431741
  C      -1.271589     -6.861941      3.079057
  H      -0.278642     -5.136689      3.942107
  H      -1.221744     -4.767130      2.504670
  H      -1.111029     -7.451648      3.995720
  H      -0.392036     -7.045956      2.430888
  H      -4.782127     -8.168885      4.850641
  H      -3.311232     -7.246970      5.153836
  H      -4.148790     -8.554567      2.513331
  H      -2.855975     -9.065695      3.615991
  H      -4.200151     -5.922548     -0.159858
  H      -4.916931     -6.611695      1.310184
  H      -1.915534     -6.511209      0.648325
  H      -2.970244     -7.931428      0.486661
  C      -3.170970     -3.801134      1.156787
  C      -2.797666     -3.370769     -0.126143
  C      -2.217766     -2.107019     -0.220754
  C      -2.009896     -1.308153      0.916529
  C      -2.352116     -1.818378      2.169819
  C      -1.941513     -1.180695      3.460566
  O      -1.227025     -1.773663      4.265450
  C      -2.410665      0.245559      3.646712
  O      -2.987380      0.920271      2.838621
  Br     -1.984531      0.934300      5.463102
  N      -2.910836     -3.034985      2.254377
  C      -6.057480     -6.047676      4.151279
  C      -7.135047     -6.878732      4.508254
  C      -8.413593     -6.321782      4.491567
  C      -8.615926     -4.985418      4.140057
  C      -7.505671     -4.198053      3.810527
  C      -7.692633     -2.782641      3.404708
  O      -8.721197     -2.151955      3.682415
  C      -6.595482     -2.227136      2.575076
  O      -5.594697     -2.819449      2.167190
  Br     -6.844198     -0.344235      2.086078
  N      -6.275398     -4.737519      3.834402
  C      -2.387454     -5.086145      5.576730
  C      -1.375374     -5.642647      6.398609
  C      -1.656834     -5.871012      7.736161
  C      -2.922571     -5.560967      8.248400
  C      -3.841525     -4.952239      7.389721
  C      -5.170637     -4.561326      7.940780
  O      -5.745505     -5.176208      8.816934
  C      -5.739858     -3.203017      7.470324
  O      -5.081855     -2.210042      7.396085
  Br     -7.680007     -3.221664      7.231566
  N      -3.586267     -4.705036      6.095226
  H      -2.994697     -3.980501     -1.006538
  H      -1.924355     -1.722284     -1.198830
  H      -1.546530     -0.326765      0.836008
  H      -6.975539     -7.920731      4.781602
  H      -9.271077     -6.946848      4.746952
  H      -9.606382     -4.537044      4.093810
  H      -0.398816     -5.883283      5.981445
  H      -0.893347     -6.299463      8.387270
  H      -3.191958     -5.745991      9.286619
  N      -4.357588     -2.480742      4.486779
  H      -4.759374     -1.628534      4.098678
  H      -3.917506     -2.309492      5.390479
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.177638313604
  N      -3.843888     -4.861543      1.631169
  C      -4.023166     -6.093440      0.915710
  C      -2.793228     -7.018938      1.092178
  N      -2.484428     -7.345869      2.457907
  C      -3.392666     -8.175688      3.209222
  C      -4.081641     -7.466706      4.388966
  N      -4.744013     -6.249809      4.000358
  Mo     -4.160568     -4.226289      3.579193
  N      -2.348023     -4.885601      4.237454
  C      -1.238982     -5.354137      3.430957
  C      -1.280419     -6.864165      3.084360
  H      -0.282859     -5.134965      3.937061
  H      -1.230810     -4.773053      2.500982
  H      -1.123058     -7.452219      4.002562
  H      -0.401004     -7.053093      2.437305
  H      -4.794835     -8.167392      4.854270
  H      -3.324187     -7.246445      5.160300
  H      -4.161854     -8.549248      2.516453
  H      -2.871456     -9.065076      3.619932
  H      -4.190873     -5.909012     -0.160517
  H      -4.919179     -6.596456      1.304669
  H      -1.914697     -6.522439      0.651947
  H      -2.981490     -7.933453      0.493449
  C      -3.161359     -3.794242      1.164080
  C      -2.768621     -3.372534     -0.115117
  C      -2.185679     -2.110107     -0.210013
  C      -1.993282     -1.304987      0.924781
  C      -2.354882     -1.806688      2.177056
  C      -1.952131     -1.158591      3.463630
  O      -1.269790     -1.754764      4.294075
  C      -2.386519      0.283157      3.617646
  O      -2.937479      0.956970      2.790835
  Br     -1.964277      0.993938      5.425017
  N      -2.919528     -3.021033      2.262211
  C      -6.069691     -6.043945      4.148361
  C      -7.147050     -6.876870      4.502759
  C      -8.426694     -6.323009      4.484501
  C      -8.631145     -4.986790      4.132780
  C      -7.520946     -4.199356      3.800677
  C      -7.710907     -2.784826      3.393016
  O      -8.736129     -2.151875      3.676047
  C      -6.617127     -2.231636      2.552688
  O      -5.627881     -2.830419      2.135248
  Br     -6.856796     -0.339139      2.083919
  N      -6.290032     -4.736915      3.824274
  C      -2.383435     -5.084845      5.578476
  C      -1.364112     -5.648507      6.388195
  C      -1.630131     -5.879347      7.727842
  C      -2.889354     -5.566958      8.255392
  C      -3.814845     -4.952564      7.408240
  C      -5.140012     -4.569369      7.972913
  O      -5.691808     -5.173850      8.871000
  C      -5.743012     -3.232806      7.482129
  O      -5.110180     -2.224626      7.393282
  Br     -7.680309     -3.304958      7.243162
  N      -3.572489     -4.697603      6.112101
  H      -2.951042     -3.988747     -0.994215
  H      -1.876234     -1.733411     -1.186244
  H      -1.526637     -0.325182      0.845420
  H      -6.984626     -7.918224      4.777088
  H      -9.283452     -6.949195      4.739629
  H      -9.621562     -4.538413      4.086630
  H      -0.393900     -5.894295      5.959544
  H      -0.860388     -6.312890      8.368132
  H      -3.149149     -5.755892      9.295269
  N      -4.392046     -2.489078      4.478055
  H      -4.778302     -1.633798      4.080016
  H      -3.971688     -2.319155      5.391601
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.178409238986
  N      -3.835262     -4.854231      1.640600
  C      -4.021339     -6.082265      0.919231
  C      -2.799890     -7.017826      1.099188
  N      -2.495725     -7.344338      2.465915
  C      -3.406727     -8.172933      3.215762
  C      -4.095177     -7.464606      4.396559
  N      -4.754516     -6.245911      4.009234
  Mo     -4.162839     -4.229702      3.581843
  N      -2.353581     -4.885910      4.242110
  C      -1.244772     -5.355493      3.434178
  C      -1.290228     -6.866031      3.092315
  H      -0.287492     -5.133827      3.936547
  H      -1.239540     -4.778215      2.501766
  H      -1.136040     -7.453648      4.011215
  H      -0.411089     -7.059299      2.445999
  H      -4.808817     -8.166030      4.859994
  H      -3.338735     -7.246259      5.169425
  H      -4.175950     -8.543344      2.521449
  H      -2.888100     -9.064304      3.625735
  H      -4.183162     -5.892459     -0.156734
  H      -4.923311     -6.578411      1.303249
  H      -1.915875     -6.531194      0.658807
  H      -2.995244     -7.932158      0.502692
  C      -3.154728     -3.784835      1.175104
  C      -2.744346     -3.372016     -0.100438
  C      -2.156447     -2.112175     -0.197987
  C      -1.976557     -1.301044      0.933061
  C      -2.357213     -1.792594      2.184938
  C      -1.958119     -1.131422      3.463083
  O      -1.318857     -1.729624      4.325959
  C      -2.340494      0.331043      3.577064
  O      -2.855291      1.005497      2.727988
  Br     -1.916007      1.067357      5.371828
  N      -2.929719     -3.004397      2.273954
  C      -6.083822     -6.040399      4.143130
  C      -7.160101     -6.878393      4.489960
  C      -8.442297     -6.330755      4.467098
  C      -8.651030     -4.994680      4.116279
  C      -7.541671     -4.203925      3.784492
  C      -7.740000     -2.790758      3.375687
  O      -8.766028     -2.160495      3.662409
  C      -6.653045     -2.232468      2.524426
  O      -5.669039     -2.828299      2.103622
  Br     -6.899741     -0.332787      2.068795
  N      -6.308765     -4.737396      3.811369
  C      -2.379322     -5.086144      5.583921
  C      -1.350579     -5.656040      6.379544
  C      -1.599054     -5.891126      7.721021
  C      -2.851365     -5.577941      8.266354
  C      -3.784215     -4.957939      7.432629
  C      -5.105205     -4.580284      8.009885
  O      -5.639100     -5.173861      8.925667
  C      -5.737373     -3.264254      7.498154
  O      -5.125742     -2.243654      7.399200
  Br     -7.667644     -3.383747      7.246715
  N      -3.557460     -4.694959      6.134560
  H      -2.913785     -3.994748     -0.977633
  H      -1.832472     -1.745595     -1.173290
  H      -1.504643     -0.323914      0.854609
  H      -6.992374     -7.918836      4.764800
  H      -9.297788     -6.960170      4.718586
  H      -9.642069     -4.548016      4.067838
  H      -0.386503     -5.904618      5.939025
  H      -0.821426     -6.329106      8.348630
  H      -3.099749     -5.771852      9.308031
  N      -4.425236     -2.500061      4.475714
  H      -4.798865     -1.643800      4.066673
  H      -4.025282     -2.328790      5.398485
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.179242029739
  N      -3.828797     -4.845279      1.653365
  C      -4.021907     -6.070055      0.927271
  C      -2.808551     -7.015436      1.108946
  N      -2.507640     -7.342940      2.476008
  C      -3.421884     -8.169504      3.224678
  C      -4.109893     -7.460699      4.405955
  N      -4.764674     -6.239699      4.019038
  Mo     -4.161199     -4.232685      3.587445
  N      -2.358236     -4.887245      4.250342
  C      -1.249587     -5.357697      3.440535
  C      -1.300266     -6.868506      3.101845
  H      -0.291143     -5.135429      3.939914
  H      -1.246253     -4.782635      2.506677
  H      -1.148601     -7.456057      4.021136
  H      -0.421845     -7.066158      2.455654
  H      -4.824959     -8.162105      4.867228
  H      -3.354574     -7.244855      5.180490
  H      -4.191517     -8.536480      2.529029
  H      -2.906472     -9.063104      3.633984
  H      -4.178741     -5.875881     -0.148482
  H      -4.929057     -6.559587      1.307471
  H      -1.919841     -6.538207      0.667569
  H      -3.011881     -7.928775      0.513775
  C      -3.149715     -3.774338      1.187884
  C      -2.723648     -3.372572     -0.084885
  C      -2.129645     -2.115978     -0.187761
  C      -1.960407     -1.298268      0.938637
  C      -2.357477     -1.778325      2.191158
  C      -1.962483     -1.102176      3.458718
  O      -1.368298     -1.695920      4.355845
  C      -2.294788      0.379086      3.532828
  O      -2.778522      1.050813      2.664461
  Br     -1.858998      1.144544      5.311629
  N      -2.937536     -2.987752      2.287224
  C      -6.098222     -6.035278      4.135146
  C      -7.173153     -6.879877      4.469525
  C      -8.458423     -6.338970      4.439302
  C      -8.671103     -5.003155      4.090244
  C      -7.562930     -4.207080      3.761665
  C      -7.774012     -2.795655      3.351637
  O      -8.803661     -2.172771      3.642388
  C      -6.696754     -2.224321      2.490738
  O      -5.712901     -2.809863      2.070785
  Br     -6.966436     -0.321016      2.038918
  N      -6.327506     -4.735994      3.795412
  C      -2.373566     -5.090223      5.593670
  C      -1.333956     -5.665063      6.373447
  C      -1.563341     -5.905007      7.717104
  C      -2.808138     -5.592053      8.281249
  C      -3.749899     -4.967929      7.462432
  C      -5.067454     -4.597046      8.050770
  O      -5.585791     -5.180845      8.981589
  C      -5.724876     -3.300150      7.521484
  O      -5.134057     -2.267031      7.421138
  Br     -7.647524     -3.461396      7.247787
  N      -3.540798     -4.697570      6.162119
  H      -2.882800     -4.002332     -0.959126
  H      -1.793132     -1.761342     -1.163172
  H      -1.483345     -0.323810      0.860643
  H      -7.000923     -7.919692      4.744240
  H      -9.312868     -6.972574      4.683832
  H      -9.663502     -4.559895      4.037642
  H      -0.375656     -5.914624      5.921272
  H      -0.776870     -6.346524      8.331065
  H      -3.043754     -5.791170      9.325001
  N      -4.453400     -2.510896      4.478572
  H      -4.813513     -1.655277      4.055778
  H      -4.070681     -2.336083      5.408111
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.180095750904
  N      -3.825068     -4.837358      1.664530
  C      -4.025031     -6.059695      0.935646
  C      -2.818459     -7.013582      1.118279
  N      -2.519276     -7.340244      2.485891
  C      -3.435325     -8.164899      3.234544
  C      -4.123321     -7.454974      4.415934
  N      -4.774220     -6.232087      4.028794
  Mo     -4.158675     -4.236753      3.592416
  N      -2.360790     -4.889459      4.260061
  C      -1.253405     -5.359478      3.446791
  C      -1.308736     -6.870416      3.109272
  H      -0.293168     -5.137828      3.942766
  H      -1.252538     -4.784878      2.512615
  H      -1.157478     -7.457688      4.028806
  H      -0.432242     -7.072111      2.461675
  H      -4.840482     -8.155799      4.874807
  H      -3.368940     -7.241527      5.191732
  H      -4.206017     -8.529690      2.538806
  H      -2.922308     -9.060011      3.643318
  H      -4.178017     -5.862229     -0.139989
  H      -4.936121     -6.543800      1.313140
  H      -1.926598     -6.544538      0.674382
  H      -3.029663     -7.926286      0.525021
  C      -3.146474     -3.764596      1.198523
  C      -2.707483     -3.372680     -0.071959
  C      -2.107777     -2.118756     -0.179650
  C      -1.947208     -1.295838      0.942916
  C      -2.357590     -1.765970      2.195867
  C      -1.968432     -1.080166      3.457125
  O      -1.419971     -1.671589      4.383533
  C      -2.252205      0.416362      3.499748
  O      -2.705438      1.088818      2.616851
  Br     -1.809060      1.200643      5.269384
  N      -2.943484     -2.973310      2.297382
  C      -6.111326     -6.031599      4.125480
  C      -7.184417     -6.882865      4.446375
  C      -8.472547     -6.348199      4.407052
  C      -8.687701     -5.013287      4.059160
  C      -7.581445     -4.211502      3.735405
  C      -7.806078     -2.801151      3.326557
  O      -8.840521     -2.189005      3.621242
  C      -6.738483     -2.213952      2.459788
  O      -5.755421     -2.789741      2.036857
  Br     -7.031159     -0.306678      2.016462
  N      -6.343155     -4.734994      3.776783
  C      -2.366539     -5.094923      5.605155
  C      -1.317977     -5.675261      6.369472
  C      -1.529488     -5.918746      7.715759
  C      -2.765590     -5.603178      8.297155
  C      -3.715705     -4.974427      7.492728
  C      -5.027655     -4.604131      8.092155
  O      -5.531323     -5.173175      9.040176
  C      -5.705596     -3.327378      7.542668
  O      -5.135997     -2.282174      7.442565
  Br     -7.621616     -3.529094      7.239731
  N      -3.523902     -4.698904      6.190364
  H      -2.859325     -4.008359     -0.943318
  H      -1.760679     -1.774074     -1.154819
  H      -1.465521     -0.323742      0.865051
  H      -7.009820     -7.922177      4.721569
  H      -9.325964     -6.986112      4.643787
  H      -9.682103     -4.574780      4.002263
  H      -0.365685     -5.926786      5.906100
  H      -0.735848     -6.364333      8.317390
  H      -2.988377     -5.804967      9.343390
  N      -4.482062     -2.520778      4.479878
  H      -4.827435     -1.666376      4.042847
  H      -4.116520     -2.343151      5.415837
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.181068590095
  N      -3.826126     -4.830618      1.673584
  C      -4.032447     -6.051935      0.944823
  C      -2.829946     -7.011613      1.126996
  N      -2.529890     -7.335658      2.495110
  C      -3.445892     -8.158914      3.244871
  C      -4.133450     -7.447092      4.426256
  N      -4.781378     -6.222529      4.038371
  Mo     -4.154162     -4.242143      3.597746
  N      -2.360975     -4.892047      4.273436
  C      -1.256085     -5.360426      3.454918
  C      -1.315275     -6.871069      3.114708
  H      -0.293466     -5.141492      3.947604
  H      -1.257826     -4.783523      2.522224
  H      -1.162348     -7.458462      4.033939
  H      -0.441814     -7.075754      2.464222
  H      -4.853510     -8.146166      4.883105
  H      -3.379143     -7.236067      5.202188
  H      -4.218643     -8.522473      2.550530
  H      -2.934191     -9.054903      3.652684
  H      -4.183958     -5.852605     -0.130697
  H      -4.945393     -6.532629      1.321748
  H      -1.937244     -6.548300      0.678751
  H      -3.048157     -7.924315      0.536396
  C      -3.147496     -3.756379      1.205465
  C      -2.700512     -3.373257     -0.064140
  C      -2.095298     -2.121378     -0.176817
  C      -1.938767     -1.294713      0.942623
  C      -2.356976     -1.756829      2.196642
  C      -1.974490     -1.067874      3.457086
  O      -1.471216     -1.661296      4.405970
  C      -2.210610      0.441454      3.478705
  O      -2.633769      1.119626      2.586874
  Br     -1.759482      1.232300      5.245932
  N      -2.946758     -2.962235      2.301901
  C      -6.121664     -6.029713      4.112742
  C      -7.192392     -6.887836      4.417964
  C      -8.482946     -6.358255      4.366853
  C      -8.698532     -5.024451      4.020315
  C      -7.594600     -4.216572      3.704252
  C      -7.833306     -2.805505      3.300835
  O      -8.872990     -2.207848      3.602768
  C      -6.776834     -2.198007      2.431873
  O      -5.794460     -2.763635      2.000932
  Br     -7.093730     -0.287113      2.004857
  N      -6.353548     -4.734354      3.754523
  C      -2.358761     -5.099604      5.620780
  C      -1.303390     -5.684669      6.370715
  C      -1.498656     -5.930237      7.720259
  C      -2.725118     -5.610678      8.316353
  C      -3.683511     -4.978169      7.524784
  C      -4.988020     -4.603245      8.135180
  O      -5.477794     -5.153409      9.102040
  C      -5.681112     -3.347184      7.564527
  O      -5.134589     -2.289490      7.468259
  Br     -7.591139     -3.591305      7.223490
  N      -3.508375     -4.700029      6.220589
  H      -2.849949     -4.013559     -0.932592
  H      -1.741449     -1.784154     -1.152024
  H      -1.453335     -0.324676      0.863265
  H      -7.018540     -7.926952      4.694167
  H      -9.335586     -7.000570      4.594121
  H      -9.695578     -4.592215      3.958961
  H      -0.356867     -5.938403      5.897099
  H      -0.699445     -6.379531      8.311607
  H      -2.935337     -5.812457      9.365437
  N      -4.511062     -2.529587      4.480006
  H      -4.845149     -1.678692      4.028591
  H      -4.159521     -2.348996      5.420734
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.182102439092
  N      -3.829784     -4.825848      1.679490
  C      -4.041456     -6.046723      0.951972
  C      -2.841103     -7.009938      1.133921
  N      -2.539667     -7.329788      2.502845
  C      -3.454687     -8.152448      3.254008
  C      -4.140694     -7.438882      4.436028
  N      -4.786050     -6.212206      4.048056
  Mo     -4.148445     -4.248733      3.603453
  N      -2.358039     -4.895095      4.289070
  C      -1.257472     -5.361815      3.464126
  C      -1.320578     -6.871671      3.118664
  H      -0.291751     -5.147325      3.953150
  H      -1.262198     -4.781216      2.533819
  H      -1.165688     -7.460028      4.037007
  H      -0.450643     -7.078518      2.464712
  H      -4.864288     -8.134984      4.891543
  H      -3.385417     -7.230670      5.211050
  H      -4.230002     -8.514929      2.561736
  H      -2.943638     -9.049156      3.660300
  H      -4.192835     -5.845812     -0.123291
  H      -4.955164     -6.525470      1.329114
  H      -1.948635     -6.550277      0.681527
  H      -3.064287     -7.923622      0.546858
  C      -3.151324     -3.750670      1.209061
  C      -2.700904     -3.374202     -0.060909
  C      -2.092374     -2.123151     -0.177479
  C      -1.936896     -1.293473      0.939251
  C      -2.357636     -1.750262      2.194732
  C      -1.982333     -1.061461      3.458673
  O      -1.519530     -1.661102      4.422648
  C      -2.175299      0.456072      3.464790
  O      -2.571225      1.139932      2.565791
  Br     -1.716324      1.247583      5.232258
  N      -2.948734     -2.954345      2.301346
  C      -6.128478     -6.028396      4.098411
  C      -7.197496     -6.892075      4.387759
  C      -8.489331     -6.366048      4.323451
  C      -8.703025     -5.032968      3.978838
  C      -7.600411     -4.220595      3.672874
  C      -7.850206     -2.807037      3.279806
  O      -8.892954     -2.223066      3.593297
  C      -6.803663     -2.181293      2.412236
  O      -5.824470     -2.739411      1.966237
  Br     -7.135025     -0.265000      2.017152
  N      -6.357018     -4.732765      3.731153
  C      -2.350387     -5.103581      5.638382
  C      -1.291684     -5.693163      6.377156
  C      -1.473316     -5.938516      7.729982
  C      -2.689927     -5.613264      8.337398
  C      -3.654992     -4.977509      7.555092
  C      -4.950394     -4.594230      8.177346
  O      -5.422997     -5.120902      9.166303
  C      -5.660756     -3.363517      7.582177
  O      -5.143319     -2.292067      7.484162
  Br     -7.562118     -3.666213      7.204999
  N      -3.494180     -4.699098      6.249551
  H      -2.851158     -4.017918     -0.926689
  H      -1.735125     -1.789245     -1.152450
  H      -1.450051     -0.324525      0.855609
  H      -7.026682     -7.931235      4.665207
  H      -9.341758     -7.012055      4.540558
  H      -9.702148     -4.605975      3.913275
  H      -0.350962     -5.950366      5.894059
  H      -0.670578     -6.391282      8.313804
  H      -2.889389     -5.812255      9.389237
  N      -4.540763     -2.538782      4.476880
  H      -4.864110     -1.690351      4.013999
  H      -4.200007     -2.357479      5.421449
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.183126866788
  N      -3.835507     -4.822265      1.685145
  C      -4.050608     -6.042901      0.958395
  C      -2.850995     -7.007518      1.141060
  N      -2.549108     -7.323330      2.510914
  C      -3.463312     -8.146720      3.262556
  C      -4.146625     -7.432637      4.446238
  N      -4.788223     -6.202714      4.059286
  Mo     -4.141058     -4.255686      3.611685
  N      -2.352349     -4.898889      4.307002
  C      -1.256352     -5.364797      3.476302
  C      -1.325477     -6.873197      3.123986
  H      -0.287400     -5.156589      3.962139
  H      -1.263038     -4.779904      2.548676
  H      -1.170014     -7.464586      4.040281
  H      -0.458984     -7.081626      2.466481
  H      -4.874005     -8.125167      4.900821
  H      -3.390077     -7.227930      5.220306
  H      -4.240643     -8.507513      2.571616
  H      -2.952556     -9.044371      3.666708
  H      -4.202149     -5.840513     -0.116455
  H      -4.964833     -6.520485      1.335576
  H      -1.958748     -6.549790      0.686404
  H      -3.076417     -7.922780      0.557460
  C      -3.158724     -3.746665      1.211997
  C      -2.709950     -3.374530     -0.059812
  C      -2.099729     -2.124285     -0.180545
  C      -1.941156     -1.291745      0.932982
  C      -2.360166     -1.744534      2.190880
  C      -1.989080     -1.053954      3.456942
  O      -1.559840     -1.658819      4.432383
  C      -2.146182      0.467643      3.448441
  O      -2.523419      1.153553      2.543117
  Br     -1.672172      1.260606      5.211951
  N      -2.951171     -2.948177      2.299720
  C      -6.132505     -6.025768      4.082526
  C      -7.201066     -6.894011      4.354552
  C      -8.493442     -6.371222      4.275645
  C      -8.704375     -5.037520      3.934915
  C      -7.600907     -4.221997      3.642215
  C      -7.858187     -2.804343      3.264835
  O      -8.903055     -2.231964      3.591397
  C      -6.820283     -2.162912      2.400566
  O      -5.845483     -2.713025      1.936371
  Br     -7.161981     -0.241638      2.043943
  N      -6.355722     -4.729477      3.707856
  C      -2.341533     -5.107753      5.657225
  C      -1.281311     -5.701385      6.388169
  C      -1.451333     -5.944860      7.743446
  C      -2.659490     -5.613619      8.360196
  C      -3.629249     -4.975720      7.583587
  C      -4.915972     -4.584113      8.217299
  O      -5.369239     -5.085034      9.228921
  C      -5.647822     -3.382474      7.595391
  O      -5.165323     -2.295986      7.493013
  Br     -7.531934     -3.760767      7.181483
  N      -3.480380     -4.698271      6.276953
  H      -2.863689     -4.020715     -0.923116
  H      -1.742721     -1.791477     -1.155920
  H      -1.453664     -0.323892      0.842205
  H      -7.032921     -7.933258      4.632878
  H      -9.346291     -7.020508      4.480846
  H      -9.704167     -4.612981      3.864641
  H      -0.346189     -5.962711      5.896381
  H      -0.645927     -6.400634      8.321237
  H      -2.850696     -5.808728      9.414229
  N      -4.565847     -2.549715      4.475237
  H      -4.879444     -1.701584      4.005583
  H      -4.231767     -2.369534      5.422677
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.184166969479
  N      -3.842802     -4.820469      1.690898
  C      -4.059062     -6.041053      0.964155
  C      -2.859112     -7.005000      1.148682
  N      -2.558404     -7.316533      2.520013
  C      -3.472023     -8.142217      3.270835
  C      -4.152462     -7.429350      4.456891
  N      -4.788688     -6.195213      4.071813
  Mo     -4.132457     -4.263330      3.621741
  N      -2.343574     -4.903092      4.325009
  C      -1.251911     -5.369373      3.489620
  C      -1.329836     -6.875884      3.130842
  H      -0.279796     -5.168487      3.972448
  H      -1.259786     -4.780375      2.564371
  H      -1.175415     -7.471737      4.044380
  H      -0.466772     -7.086447      2.469770
  H      -4.883706     -8.118388      4.910300
  H      -3.395308     -7.228334      5.230836
  H      -4.250283     -8.500864      2.579962
  H      -2.961110     -9.040940      3.672358
  H      -4.210794     -5.837634     -0.110249
  H      -4.973770     -6.518108      1.341042
  H      -1.966814     -6.547700      0.693892
  H      -3.083793     -7.922397      0.568218
  C      -3.169725     -3.744303      1.215155
  C      -2.726845     -3.374288     -0.059774
  C      -2.116852     -2.124985     -0.184736
  C      -1.952476     -1.289866      0.925609
  C      -2.366501     -1.739936      2.186476
  C      -1.996608     -1.045088      3.451942
  O      -1.591421     -1.652996      4.435967
  C      -2.125140      0.477078      3.429523
  O      -2.494328      1.161760      2.519385
  Br     -1.626292      1.274119      5.183133
  N      -2.955985     -2.944197      2.298971
  C      -6.134025     -6.022017      4.064840
  C      -7.203383     -6.893669      4.318397
  C      -8.495680     -6.374152      4.223604
  C      -8.703524     -5.038614      3.888436
  C      -7.597077     -4.221094      3.611847
  C      -7.857535     -2.798252      3.254690
  O      -8.902205     -2.233439      3.596606
  C      -6.825307     -2.143611      2.396440
  O      -5.856908     -2.685725      1.911034
  Br     -7.168066     -0.216146      2.086242
  N      -6.350792     -4.725227      3.684303
  C      -2.331764     -5.111415      5.675161
  C      -1.271405     -5.709103      6.402083
  C      -1.432227     -5.949100      7.758708
  C      -2.634063     -5.610929      8.382742
  C      -3.606145     -4.971980      7.608596
  C      -4.884751     -4.572603      8.253561
  O      -5.316368     -5.045917      9.287891
  C      -5.643500     -3.403431      7.604769
  O      -5.201181     -2.301501      7.494159
  Br     -7.502576     -3.868593      7.161236
  N      -3.466388     -4.696650      6.300718
  H      -2.885457     -4.022181     -0.920870
  H      -1.763228     -1.791601     -1.161187
  H      -1.465294     -0.322894      0.826477
  H      -7.036668     -7.932934      4.597288
  H      -9.349524     -7.026280      4.415099
  H      -9.702474     -4.613501      3.812554
  H      -0.341539     -5.975543      5.902938
  H      -0.624961     -6.407546      8.331806
  H      -2.820232     -5.800908      9.438403
  N      -4.584992     -2.562351      4.476712
  H      -4.890541     -1.711551      4.006669
  H      -4.254347     -2.386329      5.426588
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.185214205505
  N      -3.851829     -4.820402      1.697578
  C      -4.067050     -6.041394      0.970499
  C      -2.865642     -7.002495      1.157466
  N      -2.567311     -7.309426      2.530797
  C      -3.479905     -8.139503      3.279301
  C      -4.158412     -7.429928      4.468077
  N      -4.788204     -6.191284      4.085487
  Mo     -4.123623     -4.271814      3.633370
  N      -2.332706     -4.907307      4.342107
  C      -1.244483     -5.374793      3.503223
  C      -1.333254     -6.879217      3.139116
  H      -0.269555     -5.181216      3.983256
  H      -1.253084     -4.782282      2.579805
  H      -1.180715     -7.480464      4.049379
  H      -0.473804     -7.092562      2.474160
  H      -4.892926     -8.116603      4.919649
  H      -3.401812     -7.232206      5.243163
  H      -4.257855     -8.495974      2.587182
  H      -2.967873     -9.039161      3.677555
  H      -4.219157     -5.837880     -0.103574
  H      -4.982004     -6.518628      1.347061
  H      -1.973310     -6.544031      0.704107
  H      -3.086789     -7.922342      0.579474
  C      -3.184545     -3.743013      1.219133
  C      -2.751063     -3.373056     -0.059799
  C      -2.142953     -2.124799     -0.189454
  C      -1.970942     -1.287701      0.918243
  C      -2.377280     -1.736463      2.182295
  C      -2.004118     -1.035336      3.443424
  O      -1.612982     -1.642826      4.434174
  C      -2.110740      0.485909      3.408970
  O      -2.482610      1.167373      2.496704
  Br     -1.576314      1.289613      5.146299
  N      -2.964106     -2.942119      2.300471
  C      -6.133838     -6.018580      4.045426
  C      -7.204797     -6.893156      4.279376
  C      -8.496710     -6.377210      4.167917
  C      -8.701755     -5.038864      3.839949
  C      -7.591193     -4.219683      3.581566
  C      -7.850458     -2.790786      3.248522
  O      -8.893621     -2.230344      3.605280
  C      -6.820851     -2.123920      2.398327
  O      -5.861020     -2.657424      1.889267
  Br     -7.154655     -0.187608      2.141881
  N      -6.344516     -4.722036      3.660514
  C      -2.321248     -5.114372      5.691341
  C      -1.261587     -5.716635      6.417464
  C      -1.416036     -5.952388      7.774325
  C      -2.613959     -5.606487      8.403670
  C      -3.585798     -4.966997      7.629771
  C      -4.857839     -4.559983      8.283541
  O      -5.269797     -5.005321      9.338018
  C      -5.643308     -3.421569      7.610303
  O      -5.240595     -2.305550      7.494722
  Br     -7.471241     -3.968900      7.137409
  N      -3.452093     -4.694341      6.320505
  H      -2.915325     -4.021886     -0.919106
  H      -1.795645     -1.790336     -1.167913
  H      -1.484868     -0.321257      0.811356
  H      -7.037401     -7.932280      4.558426
  H      -9.351989     -7.031782      4.344113
  H      -9.698612     -4.610484      3.757889
  H      -0.336253     -5.989047      5.912882
  H      -0.607786     -6.413646      8.343819
  H      -2.798190     -5.790910      9.460432
  N      -4.597433     -2.576978      4.483547
  H      -4.897064     -1.720741      4.019391
  H      -4.267543     -2.407582      5.435388
68
Coordinates from ORCA-job /scratch/magstr/orcajob__5670638-e7De/orca E -13892.186242554175
  N      -3.861559     -4.821387      1.705172
  C      -4.074268     -6.043415      0.978194
  C      -2.871103     -7.000569      1.167877
  N      -2.576319     -7.302105      2.543750
  C      -3.487406     -8.137922      3.288688
  C      -4.165864     -7.432962      4.479780
  N      -4.788896     -6.190206      4.099820
  Mo     -4.115277     -4.280507      3.645319
  N      -2.320970     -4.909963      4.356060
  C      -1.235516     -5.380089      3.514722
  C      -1.336216     -6.882812      3.148431
  H      -0.258212     -5.192689      3.991985
  H      -1.244785     -4.785598      2.592105
  H      -1.185873     -7.488418      4.056134
  H      -0.480694     -7.100836      2.479631
  H      -4.902817     -8.118918      4.928533
  H      -3.411121     -7.237664      5.257270
  H      -4.264141     -8.492403      2.594388
  H      -2.973712     -9.038388      3.683308
  H      -4.226828     -5.841172     -0.095867
  H      -4.989282     -6.521136      1.354609
  H      -1.978705     -6.540263      0.716657
  H      -3.087113     -7.922891      0.591739
  C      -3.201119     -3.741918      1.224070
  C      -2.777286     -3.372267     -0.058926
  C      -2.171657     -2.125020     -0.193886
  C      -1.992665     -1.286267      0.911937
  C      -2.390894     -1.734158      2.178855
  C      -2.010682     -1.025915      3.432558
  O      -1.625262     -1.629195      4.428933
  C      -2.101313      0.494909      3.388816
  O      -2.485693      1.172341      2.478175
  Br     -1.522719      1.307533      5.104663
  N      -2.974911     -2.941158      2.304658
  C      -6.133826     -6.015518      4.024944
  C      -7.207129     -6.892439      4.238987
  C      -8.498201     -6.379717      4.110695
  C      -8.700399     -5.038467      3.790367
  C      -7.585668     -4.217835      3.550664
  C      -7.840711     -2.783248      3.242012
  O      -8.880810     -2.224387      3.612174
  C      -6.810080     -2.103862      2.402316
  O      -5.861169     -2.628699      1.867984
  Br     -7.124148     -0.155586      2.207329
  N      -6.339276     -4.720138      3.636158
  C      -2.309595     -5.115215      5.704280
  C      -1.250366     -5.722276      6.430625
  C      -1.399760     -5.953254      7.787342
  C      -2.595057     -5.599339      8.420835
  C      -3.566249     -4.960352      7.647200
  C      -4.833019     -4.548079      8.308592
  O      -5.224938     -4.966063      9.381658
  C      -5.648952     -3.442018      7.614798
  O      -5.287659     -2.312591      7.494486
  Br     -7.445967     -4.064408      7.123068
  N      -3.436703     -4.690558      6.336067
  H      -2.946519     -4.022159     -0.916448
  H      -1.831398     -1.790717     -1.174982
  H      -1.508211     -0.319790      0.799926
  H      -7.038016     -7.931341      4.518061
  H      -9.355352     -7.035952      4.271014
  H      -9.694588     -4.605478      3.701836
  H      -0.329037     -6.001407      5.922142
  H      -0.590740     -6.417107      8.353647
  H      -2.778544     -5.778096      9.478580
  N      -4.605293     -2.592373      4.494714
  H      -4.901437     -1.729234      4.040809
  H      -4.274284     -2.431282      5.447980
