77
Coordinates from ORCA-job orca E -13894.266932986206
  N      -2.147667      1.056993      5.586687
  Mo     -3.711266      2.326173      5.095560
  N      -4.639283      1.478547      6.841454
  C      -4.401971      2.299328      8.013617
  C      -2.899719      2.515478      8.116270
  N      -2.432424      3.169508      6.873879
  C      -1.011307      2.837628      6.642438
  C      -0.897486      1.358224      6.227201
  C      -2.614021      4.630836      6.993600
  C      -3.182745      5.177654      5.687494
  N      -4.238395      4.279281      5.253031
  H      -0.054487      1.218223      5.538888
  H      -0.737005      0.701282      7.091623
  H      -0.641475      3.472936      5.832610
  H      -0.421272      3.034660      7.544967
  H      -3.586177      6.186787      5.826357
  H      -2.409397      5.209037      4.907806
  H      -3.339046      4.840072      7.784399
  H      -1.672486      5.127090      7.246233
  H      -4.769238      1.766982      8.898472
  H      -4.950882      3.248650      7.927527
  H      -2.429618      1.534715      8.217642
  H      -2.640494      3.118968      8.991829
  C      -2.478362     -0.004552      4.932698
  N      -3.661200      0.189142      4.344470
  C      -4.352146     -0.703785      3.606034
  O      -5.194050     -0.301119      2.790686
  C      -4.099526     -2.154621      3.806070
  C      -4.155427     -3.020643      2.715782
  C      -3.935312     -4.375083      2.894639
  C      -3.673913     -4.883141      4.157038
  C      -3.646652     -4.016497      5.238101
  Br     -3.304822     -4.693255      6.985180
  C      -3.855896     -2.658242      5.082155
  C      -5.420889      4.801852      5.036623
  N      -5.796108      6.022470      5.334913
  C      -7.014306      6.378216      4.834595
  O      -7.505363      5.857684      3.827587
  C      -7.703709      7.459260      5.574614
  C      -8.816875      8.082629      5.015896
  C      -9.506879      9.048195      5.726612
  C      -9.098761      9.398542      7.003467
  C      -7.987771      8.773410      7.546309
  Br     -7.420764      9.235123      9.300542
  C      -7.282084      7.811507      6.852703
  C      -5.746528      1.660138      6.170653
  N      -6.651644      2.593686      6.492465
  C      -7.706305      2.788798      5.701190
  O      -7.856469      2.284536      4.559325
  C      -8.691025      3.765180      6.234097
  C      -8.624999      4.220727      7.547915
  C      -9.517612      5.175875      7.998544
  C     -10.474419      5.698207      7.143841
  C     -10.528464      5.238684      5.838127
  Br    -11.826636      5.958232      4.658989
  C      -9.658327      4.274202      5.373650
  H      -1.847598     -0.888005      4.791024
  H      -4.365801     -2.612701      1.739083
  H      -3.969846     -5.041610      2.047650
  H      -3.501919     -5.938036      4.302290
  H      -3.861220     -2.002168      5.941004
  H      -6.179066      4.164456      4.601155
  H      -9.124485      7.793784      4.021699
  H     -10.370615      9.523970      5.289409
  H      -9.634904     10.144915      7.568873
  H      -6.419128      7.324589      7.278521
  H      -6.051835      0.826522      5.520946
  H      -7.867635      3.810737      8.196962
  H      -9.470918      5.520774      9.019759
  H     -11.170960      6.449547      7.480961
  H      -9.692524      3.919589      4.352917
  N      -2.743337      2.743538      3.244663
  H      -2.809523      3.724729      2.977744
  H      -3.134688      2.213932      2.467024
  H      -1.748494      2.523637      3.261772
  N      -5.352061      2.398788      3.739308
  N      -6.445924      2.447198      2.835140
77
Coordinates from ORCA-job orca E -13894.347687752757
  N      -2.152767      1.040634      5.599590
  Mo     -3.715456      2.303343      5.069733
  N      -4.686106      1.444404      6.798246
  C      -4.480422      2.266737      7.981065
  C      -2.985499      2.488983      8.117503
  N      -2.487523      3.149536      6.885742
  C      -1.055435      2.824662      6.690302
  C      -0.920443      1.349174      6.275441
  C      -2.678460      4.615028      7.003223
  C      -3.211885      5.167076      5.686742
  N      -4.257767      4.265464      5.221854
  H      -0.056052      1.217588      5.609776
  H      -0.778340      0.690481      7.143680
  H      -0.668154      3.466002      5.890962
  H      -0.490046      3.024691      7.610441
  H      -3.620854      6.176210      5.820528
  H      -2.416099      5.205088      4.927389
  H      -3.425580      4.818215      7.776758
  H      -1.742912      5.112544      7.284086
  H      -4.862221      1.729688      8.860105
  H      -5.033499      3.213971      7.887871
  H      -2.510487      1.509413      8.226587
  H      -2.748584      3.093246      9.001912
  C      -2.463467     -0.024872      4.930025
  N      -3.634524      0.165262      4.310551
  C      -4.297908     -0.744208      3.546566
  O      -5.119845     -0.371037      2.700760
  C      -4.026189     -2.193634      3.765906
  C      -4.033735     -3.066399      2.675529
  C      -3.796894     -4.420362      2.867426
  C      -3.566568     -4.922331      4.143708
  C      -3.587396     -4.049020      5.223915
  Br     -3.290232     -4.716426      6.984535
  C      -3.813950     -2.690832      5.055032
  C      -5.449285      4.792760      4.977722
  N      -5.826488      6.017477      5.269199
  C      -7.053342      6.383273      4.766322
  O      -7.572420      5.862047      3.768339
  C      -7.722601      7.486915      5.503417
  C      -8.834207      8.120475      4.945054
  C      -9.504898      9.109358      5.650702
  C      -9.079258      9.473758      6.923428
  C      -7.970085      8.837178      7.466597
  Br     -7.380179      9.316495      9.212642
  C      -7.283431      7.852269      6.777322
  C      -5.797110      1.618706      6.107064
  N      -6.723564      2.546502      6.430234
  C      -7.822050      2.792930      5.693097
  O      -8.077550      2.330440      4.555666
  C      -8.742458      3.792920      6.308288
  C      -8.596507      4.209902      7.633106
  C      -9.436470      5.183456      8.155158
  C     -10.418684      5.763546      7.360991
  C     -10.549263      5.344473      6.042741
  Br    -11.877674      6.144954      4.945338
  C      -9.732557      4.363246      5.508545
  H      -1.823916     -0.906518      4.801710
  H      -4.220915     -2.664109      1.687230
  H      -3.793974     -5.093480      2.018961
  H      -3.381847     -5.977952      4.299011
  H      -3.857121     -2.030067      5.913581
  H      -6.198613      4.151624      4.527478
  H      -9.156551      7.821433      3.954549
  H     -10.368945      9.594347      5.212924
  H      -9.600595     10.239830      7.484937
  H      -6.420859      7.357091      7.203792
  H      -6.085738      0.784064      5.450178
  H      -7.821078      3.754428      8.235552
  H      -9.328956      5.498091      9.186485
  H     -11.074842      6.529393      7.754415
  H      -9.821683      4.043171      4.477098
  N      -2.694776      2.736266      3.230122
  H      -2.761480      3.720853      2.963518
  H      -3.068951      2.202716      2.442548
  H      -1.695546      2.523203      3.266295
  N      -5.298018      2.366186      3.667631
  N      -6.243802      2.410626      2.790525
77
Coordinates from ORCA-job orca E -13894.400855081349
  N      -2.153608      1.033138      5.590225
  Mo     -3.724630      2.290875      5.056140
  N      -4.696221      1.432845      6.792108
  C      -4.491293      2.261343      7.975454
  C      -2.998522      2.485210      8.108279
  N      -2.498904      3.145938      6.871562
  C      -1.062747      2.823996      6.676915
  C      -0.921660      1.349657      6.266858
  C      -2.692412      4.615369      6.985940
  C      -3.223441      5.167460      5.671740
  N      -4.273281      4.264938      5.206929
  H      -0.054414      1.220728      5.602370
  H      -0.777268      0.693422      7.137969
  H      -0.677679      3.466531      5.875610
  H      -0.498049      3.029671      7.598223
  H      -3.632093      6.177791      5.805904
  H      -2.425193      5.206442      4.912816
  H      -3.440478      4.817452      7.760380
  H      -1.755096      5.112584      7.268356
  H      -4.870219      1.726085      8.859298
  H      -5.045975      3.208441      7.882757
  H      -2.519050      1.506349      8.218352
  H      -2.760245      3.093778      8.991720
  C      -2.464193     -0.038031      4.919503
  N      -3.638655      0.149363      4.298594
  C      -4.296321     -0.776636      3.532046
  O      -5.117794     -0.430550      2.678352
  C      -4.006024     -2.223916      3.769427
  C      -3.997975     -3.106637      2.683823
  C      -3.745095     -4.459171      2.887677
  C      -3.514010     -4.950866      4.172203
  C      -3.550466     -4.067584      5.247406
  Br     -3.253635     -4.720210      7.014946
  C      -3.793046     -2.710330      5.066384
  C      -5.473333      4.803607      4.964279
  N      -5.834295      6.031695      5.265336
  C      -7.068526      6.416529      4.773026
  O      -7.610695      5.915376      3.775200
  C      -7.723029      7.519857      5.532197
  C      -8.836633      8.168114      4.989146
  C      -9.496743      9.154866      5.713617
  C      -9.058869      9.502748      6.991013
  C      -7.947018      8.851469      7.518942
  Br     -7.341578      9.307166      9.269480
  C      -7.270482      7.868650      6.810338
  C      -5.819909      1.603254      6.097538
  N      -6.744945      2.531911      6.417404
  C      -7.848851      2.783207      5.676296
  O      -8.112289      2.326181      4.541760
  C      -8.765795      3.797127      6.290627
  C      -8.623689      4.222170      7.616976
  C      -9.461949      5.207511      8.130902
  C     -10.439521      5.791976      7.327331
  C     -10.566036      5.364471      6.007836
  Br    -11.886568      6.168279      4.896764
  C      -9.750396      4.372590      5.481970
  H      -1.822112     -0.919657      4.792709
  H      -4.186334     -2.713420      1.688821
  H      -3.730068     -5.141022      2.041961
  H      -3.316966     -6.005976      4.336675
  H      -3.848384     -2.042389      5.921893
  H      -6.229736      4.166145      4.515707
  H      -9.170119      7.881563      3.995781
  H     -10.364000      9.651901      5.287764
  H      -9.573086     10.266624      7.567184
  H      -6.406060      7.361467      7.225546
  H      -6.106013      0.766777      5.440646
  H      -7.852137      3.764179      8.227705
  H      -9.356782      5.528888      9.164017
  H     -11.093535      6.567255      7.714927
  H      -9.834318      4.047639      4.449230
  N      -2.694370      2.726025      3.198966
  H      -2.764527      3.711829      2.929354
  H      -3.071218      2.186510      2.414293
  H      -1.691959      2.516867      3.230274
  N      -5.297330      2.341654      3.655553
  N      -6.123690      2.375502      2.869750
77
Coordinates from ORCA-job orca E -13894.410053443888
  N      -2.152524      1.031693      5.575862
  Mo     -3.735571      2.279827      5.025768
  N      -4.722970      1.436214      6.770948
  C      -4.518990      2.274219      7.952975
  C      -3.028738      2.496936      8.083278
  N      -2.521104      3.156019      6.839906
  C      -1.079155      2.839339      6.652313
  C      -0.926887      1.364693      6.259135
  C      -2.714077      4.630575      6.939284
  C      -3.225054      5.172014      5.618783
  N      -4.286148      4.274389      5.160349
  H      -0.049413      1.235045      5.605793
  H      -0.785962      0.718685      7.140062
  H      -0.697765      3.481601      5.847057
  H      -0.518755      3.062341      7.574784
  H      -3.626239      6.187983      5.741944
  H      -2.417536      5.201267      4.866608
  H      -3.468197      4.836107      7.708793
  H      -1.774683      5.122615      7.232326
  H      -4.895315      1.746450      8.845636
  H      -5.071495      3.223993      7.864061
  H      -2.541451      1.520240      8.194385
  H      -2.783481      3.112424      8.962946
  C      -2.458795     -0.050480      4.912675
  N      -3.634897      0.130711      4.282010
  C      -4.276631     -0.813858      3.513622
  O      -5.079096     -0.496932      2.632945
  C      -3.975338     -2.258054      3.786349
  C      -3.933532     -3.156052      2.712120
  C      -3.678819     -4.505966      2.940809
  C      -3.481214     -4.981758      4.239443
  C      -3.551024     -4.082945      5.302167
  Br     -3.304546     -4.715231      7.086536
  C      -3.794009     -2.727404      5.096329
  C      -5.484003      4.837174      4.927358
  N      -5.802989      6.072768      5.238712
  C      -7.046646      6.481567      4.778269
  O      -7.625575      6.003600      3.792124
  C      -7.684034      7.566857      5.584919
  C      -8.814349      8.222545      5.083845
  C      -9.466983      9.182780      5.852250
  C      -9.007697      9.494868      7.133742
  C      -7.878914      8.835991      7.619359
  Br     -7.247081      9.239765      9.378781
  C      -7.206769      7.882278      6.865072
  C      -5.867187      1.599764      6.084876
  N      -6.777079      2.527505      6.421066
  C      -7.890356      2.751201      5.680278
  O      -8.164308      2.251630      4.568386
  C      -8.809316      3.788870      6.272388
  C      -8.681979      4.238864      7.593830
  C      -9.529139      5.232153      8.083612
  C     -10.503954      5.800686      7.261494
  C     -10.612655      5.351326      5.945786
  Br    -11.928137      6.134889      4.804044
  C      -9.783114      4.356938      5.441665
  H      -1.814065     -0.933202      4.798075
  H      -4.101228     -2.777289      1.704560
  H      -3.637490     -5.201679      2.102784
  H      -3.284869     -6.036884      4.423424
  H      -3.877247     -2.047763      5.943720
  H      -6.261459      4.211303      4.492629
  H      -9.172087      7.956955      4.090260
  H     -10.351028      9.685600      5.460376
  H      -9.519919     10.235405      7.746032
  H      -6.330192      7.366225      7.249874
  H      -6.154671      0.762579      5.427047
  H      -7.912863      3.793275      8.222142
  H      -9.432789      5.575116      9.114350
  H     -11.163362      6.584663      7.631407
  H      -9.839608      4.030149      4.405249
  N      -2.664294      2.720159      3.148241
  H      -2.741608      3.705006      2.870667
  H      -3.033729      2.170733      2.365245
  H      -1.659204      2.519370      3.182015
  N      -5.276389      2.302862      3.582693
  N      -6.033807      2.319293      2.802352
77
Coordinates from ORCA-job orca E -13894.417293438257
  N      -2.147398      1.031075      5.555943
  Mo     -3.741546      2.274578      5.002508
  N      -4.742048      1.441995      6.751419
  C      -4.529507      2.280469      7.935149
  C      -3.040046      2.497454      8.059859
  N      -2.530418      3.160664      6.813385
  C      -1.085139      2.848876      6.624593
  C      -0.926004      1.374669      6.242781
  C      -2.722024      4.638876      6.904991
  C      -3.214514      5.173599      5.578824
  N      -4.288504      4.284014      5.127831
  H      -0.041210      1.243776      5.598085
  H      -0.787959      0.736091      7.130578
  H      -0.710976      3.492560      5.815871
  H      -0.524478      3.085467      7.544999
  H      -3.605008      6.195455      5.692525
  H      -2.399937      5.191435      4.832519
  H      -3.481222      4.845150      7.670532
  H      -1.781357      5.124259      7.209951
  H      -4.902017      1.756404      8.833457
  H      -5.076674      3.234623      7.857874
  H      -2.546985      1.521871      8.163621
  H      -2.782692      3.113133      8.937719
  C      -2.453162     -0.058224      4.899928
  N      -3.630339      0.120627      4.264530
  C      -4.258145     -0.836992      3.494852
  O      -5.041296     -0.542513      2.590808
  C      -3.953909     -2.277605      3.800527
  C      -3.885032     -3.190842      2.739582
  C      -3.636048     -4.538113      2.993351
  C      -3.473188     -4.997405      4.304032
  C      -3.569187     -4.082853      5.352263
  Br     -3.374336     -4.694112      7.151610
  C      -3.804655     -2.729141      5.121482
  C      -5.485769      4.859348      4.906892
  N      -5.779048      6.100116      5.222133
  C      -7.028031      6.525276      4.782831
  O      -7.617909      6.081928      3.789327
  C      -7.658203      7.592250      5.625034
  C      -8.794786      8.257604      5.149212
  C      -9.445351      9.194795      5.948499
  C      -8.980693      9.472128      7.237334
  C      -7.847249      8.801637      7.697965
  Br     -7.211353      9.153955      9.471016
  C      -7.174196      7.873775      6.911539
  C      -5.908070      1.604514      6.084342
  N      -6.799806      2.533620      6.441276
  C      -7.920529      2.730743      5.698543
  O      -8.199692      2.189973      4.609095
  C      -8.841985      3.787412      6.265236
  C      -8.731169      4.256199      7.582285
  C      -9.587777      5.253262      8.050107
  C     -10.557622      5.807330      7.210567
  C     -10.646408      5.342159      5.898056
  Br    -11.952502      6.111130      4.728098
  C      -9.804083      4.347815      5.413697
  H      -1.809005     -0.942994      4.792742
  H      -4.031615     -2.826847      1.721429
  H      -3.573446     -5.247313      2.165330
  H      -3.283780     -6.051968      4.507697
  H      -3.909581     -2.037220      5.958579
  H      -6.274902      4.234848      4.482603
  H      -9.163557      8.012380      4.152700
  H     -10.336048      9.705800      5.577125
  H      -9.493254     10.193579      7.874644
  H      -6.293908      7.347699      7.278516
  H      -6.199931      0.775568      5.418047
  H      -7.965489      3.822508      8.226236
  H      -9.501838      5.613683      9.077987
  H     -11.223216      6.595959      7.564125
  H      -9.835094      4.020378      4.374861
  N      -2.631292      2.727600      3.111430
  H      -2.716395      3.711733      2.830934
  H      -2.995035      2.173253      2.328458
  H      -1.624331      2.533602      3.146894
  N      -5.256094      2.286617      3.527291
  N      -6.006583      2.297442      2.704301
77
Coordinates from ORCA-job orca E -13894.421500637442
  N      -2.135296      1.022834      5.527866
  Mo     -3.740276      2.270955      4.990930
  N      -4.754082      1.441489      6.734598
  C      -4.523535      2.267828      7.924280
  C      -3.033446      2.471465      8.042006
  N      -2.525932      3.147217      6.798802
  C      -1.079601      2.839754      6.600744
  C      -0.916798      1.368631      6.217459
  C      -2.717291      4.627519      6.899351
  C      -3.195810      5.168962      5.572741
  N      -4.282803      4.293051      5.123529
  H      -0.027533      1.239722      5.578309
  H      -0.780650      0.729828      7.105666
  H      -0.715833      3.490651      5.792893
  H      -0.515268      3.081866      7.517584
  H      -3.572896      6.195982      5.685264
  H      -2.377684      5.179056      4.830763
  H      -3.480115      4.824927      7.663944
  H      -1.776417      5.102700      7.220522
  H      -4.892169      1.742016      8.823427
  H      -5.061160      3.228356      7.867687
  H      -2.537420      1.495925      8.127226
  H      -2.759188      3.078389      8.921126
  C      -2.445558     -0.065902      4.871683
  N      -3.625032      0.119349      4.240566
  C      -4.241636     -0.845783      3.466538
  O      -5.014347     -0.567220      2.551176
  C      -3.940591     -2.283385      3.801291
  C      -3.858876     -3.212293      2.754460
  C      -3.618719     -4.556778      3.031573
  C      -3.479210     -4.998361      4.351670
  C      -3.587073     -4.067240      5.384502
  Br     -3.425620     -4.655657      7.195433
  C      -3.811974     -2.715669      5.130507
  C      -5.484330      4.867679      4.912431
  N      -5.775266      6.110484      5.223523
  C      -7.025609      6.537683      4.781887
  O      -7.597063      6.127214      3.765612
  C      -7.663928      7.595589      5.634762
  C      -8.797424      8.266435      5.157219
  C      -9.451128      9.198604      5.960561
  C      -8.995023      9.464785      7.255766
  C      -7.868536      8.783899      7.718679
  Br     -7.247385      9.117255      9.503172
  C      -7.190555      7.862738      6.928247
  C      -5.947983      1.608421      6.102215
  N      -6.822164      2.540384      6.481413
  C      -7.947611      2.727462      5.727685
  O      -8.225340      2.171168      4.649247
  C      -8.865905      3.795297      6.280495
  C      -8.767152      4.260339      7.599534
  C      -9.625484      5.258627      8.061139
  C     -10.584235      5.818838      7.212378
  C     -10.656643      5.359644      5.896762
  Br    -11.941507      6.148326      4.711245
  C      -9.814969      4.362826      5.418021
  H      -1.806792     -0.953831      4.762107
  H      -3.991377     -2.863967      1.728915
  H      -3.545076     -5.279040      2.215696
  H      -3.298552     -6.050716      4.573528
  H      -3.924390     -2.010610      5.955883
  H      -6.267682      4.230771      4.487779
  H      -9.162209      8.028351      4.157401
  H     -10.337204      9.717163      5.587936
  H      -9.507638     10.185227      7.894797
  H      -6.313554      7.332250      7.297326
  H      -6.241319      0.800475      5.414928
  H      -8.008725      3.824459      8.251022
  H      -9.548067      5.618549      9.089905
  H     -11.250387      6.608037      7.561568
  H      -9.834325      4.040782      4.377123
  N      -2.589128      2.755559      3.085003
  H      -2.683238      3.740560      2.813050
  H      -2.952486      2.204022      2.300397
  H      -1.581462      2.566958      3.116624
  N      -5.234420      2.292418      3.497116
  N      -5.960477      2.311293      2.646785
77
Coordinates from ORCA-job orca E -13894.424532183060
  N      -2.120274      1.020232      5.507690
  Mo     -3.727725      2.275624      4.977281
  N      -4.767747      1.466597      6.709398
  C      -4.519668      2.282904      7.901421
  C      -3.027417      2.467807      8.019483
  N      -2.515044      3.146109      6.779815
  C      -1.069212      2.837520      6.580312
  C      -0.906728      1.365991      6.203312
  C      -2.703391      4.627664      6.883853
  C      -3.166909      5.171243      5.552950
  N      -4.261473      4.307978      5.106242
  H      -0.012148      1.232118      5.573064
  H      -0.778006      0.730702      7.095090
  H      -0.709374      3.488019      5.770700
  H      -0.503551      3.086479      7.494055
  H      -3.530476      6.204109      5.658716
  H      -2.345766      5.168805      4.815735
  H      -3.472643      4.821400      7.642373
  H      -1.764169      5.094326      7.220934
  H      -4.892842      1.760378      8.800222
  H      -5.044076      3.251228      7.855326
  H      -2.536530      1.489733      8.094793
  H      -2.741014      3.067666      8.899064
  C      -2.435832     -0.068031      4.854848
  N      -3.614566      0.124083      4.225663
  C      -4.224518     -0.846083      3.450687
  O      -4.980739     -0.574713      2.521289
  C      -3.937790     -2.282014      3.810265
  C      -3.844705     -3.225118      2.777409
  C      -3.623153     -4.567705      3.076461
  C      -3.515324     -4.993241      4.404475
  C      -3.634596     -4.047327      5.422092
  Br     -3.517276     -4.614747      7.243126
  C      -3.839766     -2.697332      5.146486
  C      -5.465155      4.877646      4.904421
  N      -5.755676      6.121605      5.207662
  C      -7.008093      6.549428      4.773307
  O      -7.586643      6.133593      3.764309
  C      -7.655181      7.581094      5.652958
  C      -8.806904      8.239027      5.202246
  C      -9.460589      9.151879      6.026932
  C      -8.987426      9.410560      7.317507
  C      -7.845650      8.738776      7.753731
  Br     -7.203074      9.057566      9.533665
  C      -7.166611      7.838015      6.941939
  C      -5.984185      1.633749      6.114625
  N      -6.846085      2.567717      6.505499
  C      -7.977295      2.739564      5.738685
  O      -8.249928      2.159953      4.675379
  C      -8.898903      3.810260      6.272606
  C      -8.807584      4.284837      7.588091
  C      -9.677278      5.276706      8.040282
  C     -10.639561      5.819955      7.184997
  C     -10.702270      5.351426      5.872795
  Br    -11.993726      6.119723      4.680031
  C      -9.850730      4.360736      5.402198
  H      -1.805987     -0.961891      4.748671
  H      -3.955026     -2.890291      1.745618
  H      -3.539176     -5.301338      2.273007
  H      -3.350420     -6.043529      4.643413
  H      -3.959431     -1.980380      5.959614
  H      -6.241811      4.225861      4.490162
  H      -9.184913      8.006559      4.206888
  H     -10.358625      9.662785      5.675459
  H      -9.497158     10.118070      7.971843
  H      -6.276087      7.317675      7.290715
  H      -6.273194      0.846615      5.404996
  H      -8.046474      3.863572      8.244546
  H      -9.606238      5.645668      9.065255
  H     -11.316092      6.601619      7.527642
  H      -9.868770      4.028592      4.364979
  N      -2.526538      2.780018      3.064646
  H      -2.626211      3.765012      2.798804
  H      -2.890066      2.229457      2.280470
  H      -1.519729      2.592895      3.098965
  N      -5.196717      2.305875      3.468616
  N      -5.891928      2.333529      2.590200
77
Coordinates from ORCA-job orca E -13894.426791644288
  N      -2.102924      1.019105      5.487881
  Mo     -3.718359      2.272876      4.970189
  N      -4.780153      1.477415      6.685099
  C      -4.516692      2.277634      7.884097
  C      -3.022393      2.452236      8.001660
  N      -2.510700      3.139553      6.767674
  C      -1.064282      2.839548      6.564688
  C      -0.894812      1.368675      6.189060
  C      -2.706249      4.619768      6.881393
  C      -3.164253      5.167011      5.549312
  N      -4.256686      4.307294      5.102172
  H       0.004160      1.236546      5.564908
  H      -0.768301      0.734765      7.082169
  H      -0.711647      3.491810      5.753535
  H      -0.496749      3.094190      7.475484
  H      -3.523212      6.201983      5.652969
  H      -2.341832      5.161208      4.814298
  H      -3.483324      4.803218      7.633956
  H      -1.772609      5.086653      7.232418
  H      -4.892047      1.751368      8.779564
  H      -5.034334      3.250541      7.850592
  H      -2.535347      1.471859      8.065339
  H      -2.730069      3.041911      8.885746
  C      -2.418484     -0.068141      4.835072
  N      -3.598338      0.125107      4.210447
  C      -4.202718     -0.846920      3.433157
  O      -4.950890     -0.576202      2.497284
  C      -3.927288     -2.281951      3.804500
  C      -3.831180     -3.234084      2.780712
  C      -3.624359     -4.575567      3.093329
  C      -3.535274     -4.990330      4.425694
  C      -3.657139     -4.034890      5.433539
  Br     -3.564799     -4.587926      7.260295
  C      -3.846804     -2.685883      5.144615
  C      -5.466316      4.862284      4.912330
  N      -5.770104      6.101376      5.216905
  C      -7.024664      6.521134      4.786711
  O      -7.577916      6.138412      3.750661
  C      -7.666858      7.561639      5.658606
  C      -8.803147      8.236402      5.194709
  C      -9.450892      9.160687      6.010476
  C      -8.987730      9.414020      7.305341
  C      -7.862702      8.723987      7.754622
  Br     -7.236449      9.032588      9.541348
  C      -7.188481      7.812240      6.951872
  C      -6.016772      1.637100      6.134107
  N      -6.873369      2.562202      6.543586
  C      -8.015030      2.728355      5.774656
  O      -8.282029      2.145787      4.714702
  C      -8.923818      3.810014      6.296674
  C      -8.828647      4.288132      7.610177
  C      -9.690446      5.288300      8.057867
  C     -10.646308      5.835902      7.199095
  C     -10.711279      5.363570      5.888765
  Br    -11.991336      6.143470      4.692732
  C      -9.870054      4.363274      5.422287
  H      -1.792548     -0.964328      4.728120
  H      -3.928359     -2.907800      1.745362
  H      -3.537016     -5.316679      2.297922
  H      -3.382420     -6.039467      4.675197
  H      -3.966357     -1.960488      5.949624
  H      -6.232759      4.194478      4.507007
  H      -9.174520      8.007508      4.196383
  H     -10.336170      9.685443      5.648867
  H      -9.491585     10.131457      7.952307
  H      -6.310287      7.279402      7.311093
  H      -6.297176      0.874146      5.395886
  H      -8.070883      3.865425      8.268291
  H      -9.616873      5.661436      9.080458
  H     -11.316727      6.623943      7.537807
  H      -9.895347      4.024424      4.387858
  N      -2.475932      2.808273      3.059131
  H      -2.586864      3.794029      2.803573
  H      -2.838289      2.259262      2.274061
  H      -1.469058      2.627047      3.096749
  N      -5.166607      2.308983      3.457714
  N      -5.833376      2.344839      2.558512
77
Coordinates from ORCA-job orca E -13894.428718132049
  N      -2.084000      1.020543      5.478161
  Mo     -3.694287      2.278331      4.955595
  N      -4.796311      1.516421      6.647540
  C      -4.519510      2.301701      7.854419
  C      -3.022427      2.456705      7.979736
  N      -2.498344      3.143965      6.751888
  C      -1.051943      2.842663      6.557338
  C      -0.883116      1.368825      6.191642
  C      -2.693147      4.624020      6.866377
  C      -3.135687      5.170357      5.527485
  N      -4.226550      4.315072      5.076414
  H       0.023118      1.229245      5.579624
  H      -0.769130      0.739951      7.090075
  H      -0.695717      3.488243      5.742429
  H      -0.486228      3.102661      7.467788
  H      -3.485645      6.209310      5.622094
  H      -2.307061      5.153257      4.799503
  H      -3.483085      4.807225      7.605316
  H      -1.765552      5.090473      7.233135
  H      -4.907371      1.776942      8.745300
  H      -5.024058      3.281952      7.824491
  H      -2.549782      1.469128      8.040936
  H      -2.729059      3.036767      8.869674
  C      -2.401814     -0.067531      4.828227
  N      -3.577851      0.129465      4.199394
  C      -4.182763     -0.841444      3.421944
  O      -4.919941     -0.567144      2.477426
  C      -3.929957     -2.275973      3.806224
  C      -3.838790     -3.240390      2.793970
  C      -3.656057     -4.581222      3.123451
  C      -3.586762     -4.981948      4.461038
  C      -3.702790     -4.013802      5.457087
  Br     -3.636238     -4.547182      7.290719
  C      -3.867903     -2.665419      5.151474
  C      -5.437808      4.864105      4.891699
  N      -5.744576      6.103424      5.190396
  C      -6.994453      6.528376      4.758888
  O      -7.553445      6.132983      3.729714
  C      -7.651543      7.541542      5.649900
  C      -8.803272      8.201468      5.203744
  C      -9.458913      9.106226      6.034673
  C      -8.988343      9.353268      7.327799
  C      -7.849328      8.676039      7.760391
  Br     -7.213585      8.973199      9.544591
  C      -7.167068      7.784346      6.942172
  C      -6.045217      1.669091      6.131468
  N      -6.899222      2.584791      6.552290
  C      -8.043565      2.756031      5.776189
  O      -8.304716      2.169285      4.718739
  C      -8.958434      3.823812      6.305508
  C      -8.865707      4.289409      7.623771
  C      -9.738197      5.275063      8.082733
  C     -10.700455      5.820121      7.230228
  C     -10.762312      5.361234      5.914957
  Br    -12.049152      6.142139      4.729688
  C      -9.912474      4.373576      5.437593
  H      -1.783996     -0.970369      4.728598
  H      -3.921193     -2.924337      1.754181
  H      -3.571973     -5.332479      2.337362
  H      -3.452960     -6.030518      4.723594
  H      -3.981066     -1.928348      5.946609
  H      -6.202210      4.189200      4.495264
  H      -9.178704      7.977798      4.205648
  H     -10.355096      9.620901      5.685793
  H      -9.496677     10.057057      7.986100
  H      -6.276714      7.263137      7.287856
  H      -6.315305      0.930616      5.363944
  H      -8.101691      3.869722      8.276111
  H      -9.667287      5.638863      9.108762
  H     -11.380101      6.596584      7.577379
  H      -9.941281      4.041012      4.401370
  N      -2.399377      2.824865      3.060931
  H      -2.513304      3.810909      2.809489
  H      -2.757878      2.275640      2.274667
  H      -1.393899      2.642817      3.112212
  N      -5.113733      2.322528      3.435765
  N      -5.751597      2.366299      2.516318
77
Coordinates from ORCA-job orca E -13894.430424434278
  N      -2.067723      1.024925      5.467928
  Mo     -3.678805      2.275644      4.939664
  N      -4.817007      1.546789      6.609612
  C      -4.530535      2.316431      7.826723
  C      -3.031633      2.459253      7.957070
  N      -2.498511      3.149178      6.735410
  C      -1.050325      2.853890      6.549375
  C      -0.874882      1.377890      6.193157
  C      -2.701184      4.627574      6.849710
  C      -3.133468      5.169940      5.504895
  N      -4.217771      4.309398      5.049206
  H       0.038525      1.235968      5.592274
  H      -0.769907      0.754374      7.096453
  H      -0.693656      3.493484      5.729902
  H      -0.487120      3.121256      7.459353
  H      -3.482616      6.209617      5.592045
  H      -2.298722      5.148656      4.783560
  H      -3.504739      4.806802      7.574892
  H      -1.782637      5.101303      7.229501
  H      -4.927219      1.789750      8.712306
  H      -5.027807      3.300730      7.800731
  H      -2.570536      1.465944      8.016159
  H      -2.741166      3.030285      8.853909
  C      -2.381486     -0.067144      4.821170
  N      -3.556498      0.124347      4.189433
  C      -4.162042     -0.848087      3.415469
  O      -4.892801     -0.574386      2.464590
  C      -3.919249     -2.281096      3.806874
  C      -3.830942     -3.253685      2.802392
  C      -3.660524     -4.593524      3.142959
  C      -3.601162     -4.984518      4.483921
  C      -3.714053     -4.008397      5.472545
  Br     -3.661089     -4.527854      7.310654
  C      -3.866517     -2.660929      5.155888
  C      -5.434916      4.849496      4.878450
  N      -5.747738      6.085347      5.185713
  C      -7.001282      6.510310      4.772316
  O      -7.568419      6.122844      3.743472
  C      -7.651265      7.517310      5.674265
  C      -8.808597      8.177452      5.243179
  C      -9.453085      9.083234      6.081839
  C      -8.965172      9.330768      7.368295
  C      -7.821987      8.651998      7.787792
  Br     -7.163926      8.947503      9.563427
  C      -7.150901      7.759157      6.961106
  C      -6.077315      1.682143      6.126005
  N      -6.938107      2.578542      6.562008
  C      -8.090168      2.747173      5.790708
  O      -8.347097      2.160168      4.732853
  C      -8.992982      3.827481      6.308931
  C      -8.889368      4.312766      7.619610
  C      -9.753280      5.311312      8.067689
  C     -10.716251      5.849237      7.211572
  C     -10.790276      5.370217      5.903640
  Br    -12.078860      6.139003      4.714941
  C      -9.949955      4.368064      5.438234
  H      -1.765319     -0.972147      4.728308
  H      -3.905772     -2.944519      1.759737
  H      -3.578310     -5.351226      2.362572
  H      -3.477306     -6.032447      4.754918
  H      -3.976682     -1.916387      5.944483
  H      -6.202291      4.170602      4.493697
  H      -9.195750      7.954471      4.249216
  H     -10.353045      9.598615      5.743334
  H      -9.463398     10.037125      8.031963
  H      -6.255848      7.238106      7.295286
  H      -6.335234      0.967310      5.330866
  H      -8.123154      3.899116      8.273389
  H      -9.674419      5.690149      9.087901
  H     -11.390651      6.634478      7.550251
  H      -9.993568      4.013375      4.409574
  N      -2.343727      2.835346      3.068776
  H      -2.465057      3.820565      2.818666
  H      -2.693426      2.283148      2.280866
  H      -1.338735      2.658028      3.135291
  N      -5.073366      2.318661      3.415823
  N      -5.691773      2.364896      2.482309
77
Coordinates from ORCA-job orca E -13894.432114163812
  N      -2.051576      1.027118      5.462833
  Mo     -3.656905      2.272772      4.922352
  N      -4.839135      1.580201      6.564971
  C      -4.549289      2.327653      7.797455
  C      -3.049051      2.456254      7.937777
  N      -2.499306      3.150613      6.726727
  C      -1.049032      2.858173      6.555983
  C      -0.868396      1.380552      6.205033
  C      -2.709285      4.627055      6.841349
  C      -3.126123      5.168556      5.490160
  N      -4.201606      4.301279      5.020652
  H       0.053554      1.236854      5.617753
  H      -0.777319      0.759133      7.111188
  H      -0.686277      3.492951      5.735437
  H      -0.492420      3.128111      7.469219
  H      -3.477149      6.207595      5.571206
  H      -2.281575      5.146447      4.780035
  H      -3.528488      4.802395      7.549834
  H      -1.801130      5.108136      7.236343
  H      -4.958611      1.795309      8.673268
  H      -5.039382      3.315774      7.776257
  H      -2.602157      1.456204      7.994656
  H      -2.765990      3.015244      8.844762
  C      -2.359315     -0.068593      4.816591
  N      -3.530387      0.118334      4.176775
  C      -4.138445     -0.852305      3.404462
  O      -4.866535     -0.576494      2.451117
  C      -3.906955     -2.285013      3.799192
  C      -3.826648     -3.263184      2.799544
  C      -3.667508     -4.602938      3.146656
  C      -3.611630     -4.988079      4.489516
  C      -3.716175     -4.006767      5.474072
  Br     -3.667815     -4.517056      7.314880
  C      -3.857198     -2.659446      5.150723
  C      -5.422193      4.837164      4.854018
  N      -5.740527      6.069818      5.169943
  C      -6.991377      6.496573      4.756036
  O      -7.553286      6.120757      3.718918
  C      -7.642805      7.504887      5.654568
  C      -8.792814      8.172427      5.215402
  C      -9.439367      9.080605      6.050247
  C      -8.960694      9.322518      7.341112
  C      -7.823948      8.637909      7.769458
  Br     -7.179172      8.925494      9.550868
  C      -7.150883      7.743122      6.945938
  C      -6.105829      1.702709      6.104964
  N      -6.973507      2.575839      6.565372
  C      -8.127359      2.763181      5.802797
  O      -8.395103      2.184183      4.742478
  C      -9.026417      3.833911      6.345184
  C      -8.909545      4.305543      7.660033
  C      -9.768254      5.300408      8.126555
  C     -10.738084      5.848661      7.285046
  C     -10.826769      5.383925      5.972263
  Br    -12.120959      6.168928      4.802767
  C      -9.991804      4.384349      5.490034
  H      -1.743678     -0.974928      4.730996
  H      -3.898309     -2.957705      1.755412
  H      -3.591532     -5.364548      2.369187
  H      -3.496753     -6.036006      4.765357
  H      -3.960863     -1.909869      5.935432
  H      -6.193025      4.162949      4.466038
  H      -9.172429      7.952937      4.217628
  H     -10.334339      9.600250      5.704609
  H      -9.461586     10.029530      8.002342
  H      -6.261045      7.216663      7.286124
  H      -6.356165      1.016695      5.281096
  H      -8.136012      3.884633      8.300790
  H      -9.678542      5.668332      9.150046
  H     -11.407171      6.633039      7.637056
  H     -10.046499      4.038908      4.458587
  N      -2.285745      2.840339      3.090811
  H      -2.407925      3.825339      2.840880
  H      -2.621553      2.288098      2.296979
  H      -1.282353      2.664372      3.178141
  N      -5.026572      2.318951      3.391628
  N      -5.635534      2.368869      2.451082
77
Coordinates from ORCA-job orca E -13894.433814378277
  N      -2.040892      1.029463      5.457249
  Mo     -3.641294      2.267293      4.902706
  N      -4.866869      1.615065      6.521238
  C      -4.578161      2.341562      7.768062
  C      -3.077273      2.455848      7.918748
  N      -2.508746      3.152400      6.718559
  C      -1.056007      2.862359      6.564896
  C      -0.868025      1.384474      6.216729
  C      -2.726127      4.627156      6.829885
  C      -3.128403      5.166009      5.472819
  N      -4.195939      4.290190      4.990969
  H       0.062560      1.241845      5.642979
  H      -0.790319      0.763518      7.124396
  H      -0.686913      3.494748      5.745249
  H      -0.508205      3.134394      7.482789
  H      -3.484655      6.203184      5.548159
  H      -2.274878      5.145573      4.773371
  H      -3.558517      4.799207      7.523625
  H      -1.827381      5.115589      7.237324
  H      -4.999047      1.803513      8.634255
  H      -5.062746      3.332445      7.751291
  H      -2.642934      1.450078      7.974247
  H      -2.801484      3.004788      8.834554
  C      -2.339202     -0.071341      4.811674
  N      -3.506772      0.107823      4.163535
  C      -4.115830     -0.863753      3.394613
  O      -4.844982     -0.591482      2.440872
  C      -3.886233     -2.295465      3.793818
  C      -3.811672     -3.278065      2.797848
  C      -3.654531     -4.617124      3.149557
  C      -3.594794     -4.997714      4.493721
  C      -3.693315     -4.012496      5.475345
  Br     -3.639875     -4.515415      7.318115
  C      -3.832261     -2.665942      5.147074
  C      -5.420536      4.823857      4.833808
  N      -5.740840      6.053283      5.163770
  C      -6.996957      6.478075      4.764813
  O      -7.576820      6.096848      3.739204
  C      -7.639759      7.488225      5.668543
  C      -8.799422      8.148606      5.243532
  C      -9.433517      9.063808      6.080911
  C      -8.932343      9.319851      7.360559
  C      -7.787060      8.641359      7.776818
  Br     -7.111656      8.948044      9.543942
  C      -7.126894      7.739788      6.949788
  C      -6.139679      1.718680      6.079178
  N      -7.022282      2.561075      6.566142
  C      -8.183811      2.746928      5.821814
  O      -8.465149      2.171640      4.762114
  C      -9.064399      3.835226      6.362566
  C      -8.925735      4.327657      7.667787
  C      -9.767349      5.340277      8.127649
  C     -10.740761      5.886648      7.288859
  C     -10.851710      5.402276      5.984302
  Br    -12.148384      6.183514      4.815838
  C     -10.034050      4.383680      5.510704
  H      -1.720022     -0.976042      4.732814
  H      -3.886057     -2.975692      1.752766
  H      -3.583373     -5.381377      2.373856
  H      -3.481624     -6.045181      4.773001
  H      -3.931865     -1.913080      5.929360
  H      -6.197866      4.157188      4.443034
  H      -9.194597      7.919325      4.253817
  H     -10.335507      9.578035      5.744842
  H      -9.422579     10.033778      8.022935
  H      -6.229039      7.219201      7.278781
  H      -6.382970      1.057697      5.232615
  H      -8.148539      3.907367      8.305150
  H      -9.660859      5.723100      9.144346
  H     -11.396865      6.684501      7.635753
  H     -10.106027      4.019099      4.486598
  N      -2.246584      2.839856      3.115390
  H      -2.367235      3.824535      2.862850
  H      -2.564134      2.288102      2.313420
  H      -1.244720      2.666098      3.223884
  N      -4.990610      2.312645      3.362936
  N      -5.601681      2.364369      2.421936
77
Coordinates from ORCA-job orca E -13894.435474481454
  N      -2.033791      1.026609      5.452817
  Mo     -3.625946      2.262805      4.883675
  N      -4.895843      1.653404      6.479772
  C      -4.608288      2.356586      7.739894
  C      -3.107088      2.451424      7.902484
  N      -2.517950      3.149174      6.714027
  C      -1.063798      2.857188      6.578488
  C      -0.871594      1.379976      6.230352
  C      -2.737891      4.623483      6.821996
  C      -3.124469      5.162768      5.460456
  N      -4.186755      4.283958      4.965376
  H       0.067552      1.238008      5.670710
  H      -0.808843      0.757303      7.138017
  H      -0.686136      3.490128      5.763141
  H      -0.526674      3.128816      7.502681
  H      -3.484600      6.198608      5.532199
  H      -2.263170      5.144298      4.770915
  H      -3.579584      4.793829      7.504567
  H      -1.845311      5.113404      7.241159
  H      -5.041548      1.812798      8.595925
  H      -5.084177      3.351655      7.731325
  H      -2.684945      1.440258      7.953969
  H      -2.834377      2.989773      8.825837
  C      -2.323756     -0.077382      4.806438
  N      -3.487256      0.097941      4.150305
  C      -4.096477     -0.875564      3.384431
  O      -4.824677     -0.608323      2.429313
  C      -3.863969     -2.306919      3.787703
  C      -3.790069     -3.290854      2.792727
  C      -3.630395     -4.629443      3.145185
  C      -3.567252     -5.009190      4.489445
  C      -3.665220     -4.022942      5.470253
  Br     -3.607495     -4.524085      7.313424
  C      -3.806781     -2.676992      5.140925
  C      -5.413951      4.815362      4.815780
  N      -5.738343      6.040629      5.159747
  C      -7.002603      6.456255      4.773170
  O      -7.594646      6.069123      3.757301
  C      -7.636158      7.475044      5.675554
  C      -8.801407      8.130287      5.257603
  C      -9.425419      9.054537      6.092798
  C      -8.908812      9.324956      7.363354
  C      -7.758015      8.651604      7.772901
  Br     -7.061047      8.978860      9.528516
  C      -7.107873      7.741497      6.947465
  C      -6.174210      1.745043      6.052731
  N      -7.066292      2.560361      6.568700
  C      -8.234321      2.744323      5.839459
  O      -8.545661      2.151742      4.797789
  C      -9.102247      3.843411      6.383592
  C      -8.935903      4.356616      7.677380
  C      -9.763502      5.380825      8.136654
  C     -10.750426      5.918876      7.308384
  C     -10.889000      5.414215      6.014059
  Br    -12.202498      6.184531      4.856505
  C     -10.085550      4.383748      5.542154
  H      -1.701344     -0.980197      4.733223
  H      -3.866986     -2.989256      1.747607
  H      -3.560030     -5.393922      2.369627
  H      -3.452153     -6.056229      4.769383
  H      -3.906884     -1.924039      5.923038
  H      -6.192649      4.152617      4.419349
  H      -9.208374      7.889863      4.275383
  H     -10.331991      9.564135      5.762057
  H      -9.391413     10.045777      8.023865
  H      -6.205412      7.225139      7.270654
  H      -6.415066      1.110472      5.186196
  H      -8.147895      3.942451      8.305569
  H      -9.635275      5.779350      9.144792
  H     -11.395030      6.726190      7.654770
  H     -10.176948      4.002928      4.525464
  N      -2.211363      2.836620      3.139082
  H      -2.324567      3.821702      2.883706
  H      -2.509345      2.288642      2.326688
  H      -1.211680      2.662125      3.267328
  N      -4.957915      2.309173      3.330951
  N      -5.574811      2.364705      2.392741
77
Coordinates from ORCA-job orca E -13894.437115671532
  N      -2.028202      1.019685      5.446933
  Mo     -3.614283      2.258344      4.870369
  N      -4.923575      1.687111      6.447700
  C      -4.634668      2.362850      7.720449
  C      -3.133403      2.436869      7.893030
  N      -2.526863      3.138160      6.716167
  C      -1.071855      2.844054      6.594888
  C      -0.875790      1.369531      6.240793
  C      -2.746454      4.612981      6.824967
  C      -3.119980      5.157293      5.462024
  N      -4.179912      4.281774      4.954248
  H       0.070852      1.230919      5.693135
  H      -0.825232      0.741623      7.145692
  H      -0.686999      3.482599      5.787288
  H      -0.544944      3.112399      7.525860
  H      -3.481734      6.192650      5.534465
  H      -2.253442      5.141673      4.779533
  H      -3.592649      4.781279      7.502072
  H      -1.856479      5.098935      7.254339
  H      -5.077928      1.810843      8.565943
  H      -5.100909      3.362470      7.727162
  H      -2.721095      1.421311      7.935571
  H      -2.858540      2.962911      8.823054
  C      -2.311026     -0.084533      4.796620
  N      -3.471891      0.090625      4.136013
  C      -4.079781     -0.884818      3.370905
  O      -4.811803     -0.621333      2.418886
  C      -3.841601     -2.316657      3.775921
  C      -3.769052     -3.298834      2.778854
  C      -3.603868     -4.637523      3.127762
  C      -3.533679     -5.020034      4.470858
  C      -3.630448     -4.035422      5.453408
  Br     -3.563200     -4.540320      7.295326
  C      -3.777599     -2.689498      5.127338
  C      -5.408666      4.809526      4.811130
  N      -5.737514      6.032089      5.162645
  C      -7.007806      6.437520      4.776671
  O      -7.607918      6.032306      3.773812
  C      -7.636064      7.469609      5.669423
  C      -8.805695      8.116343      5.250354
  C      -9.422954      9.054244      6.075133
  C      -8.896092      9.346883      7.336585
  C      -7.740955      8.681600      7.746635
  Br     -7.028817      9.041169      9.490501
  C      -7.096994      7.758589      6.931321
  C      -6.208557      1.769802      6.038770
  N      -7.107279      2.555334      6.590544
  C      -8.288582      2.727148      5.879887
  O      -8.628999      2.115578      4.859530
  C      -9.138254      3.845061      6.418721
  C      -8.945114      4.379567      7.699825
  C      -9.755860      5.418483      8.155451
  C     -10.751760      5.951486      7.334995
  C     -10.915110      5.426199      6.052088
  Br    -12.237700      6.193756      4.901123
  C     -10.130131      4.380660      5.584334
  H      -1.684315     -0.984131      4.724354
  H      -3.851517     -2.995618      1.734743
  H      -3.534744     -5.400242      2.350522
  H      -3.414270     -6.067052      4.748345
  H      -3.877241     -1.939121      5.911890
  H      -6.181907      4.146465      4.404320
  H      -9.220994      7.858930      4.276057
  H     -10.332994      9.557267      5.744030
  H      -9.373779     10.077937      7.989087
  H      -6.190883      7.249210      7.254944
  H      -6.449931      1.163864      5.153042
  H      -8.150797      3.968633      8.321875
  H      -9.607333      5.833091      9.154145
  H     -11.381703      6.771342      7.678041
  H     -10.239329      3.984430      4.575499
  N      -2.184752      2.839092      3.161365
  H      -2.288938      3.825619      2.906310
  H      -2.463087      2.299155      2.336220
  H      -1.186830      2.663597      3.304594
  N      -4.934336      2.307201      3.304711
  N      -5.559052      2.370056      2.371854
77
Coordinates from ORCA-job orca E -13894.439198726493
  N      -2.016781      1.008650      5.451565
  Mo     -3.582945      2.253981      4.844140
  N      -4.966848      1.748188      6.381033
  C      -4.681850      2.387884      7.673787
  C      -3.180850      2.428341      7.875368
  N      -2.537023      3.127906      6.717196
  C      -1.080673      2.825208      6.631035
  C      -0.882866      1.351161      6.277880
  C      -2.752092      4.602873      6.823653
  C      -3.093733      5.151124      5.452240
  N      -4.145936      4.280224      4.916378
  H       0.078982      1.209450      5.755291
  H      -0.860214      0.720573      7.183340
  H      -0.673914      3.463186      5.833526
  H      -0.574570      3.089480      7.575000
  H      -3.454046      6.187628      5.517107
  H      -2.210990      5.133581      4.789110
  H      -3.613534      4.773103      7.481598
  H      -1.869371      5.083863      7.275114
  H      -5.151779      1.829536      8.501601
  H      -5.129999      3.396249      7.690186
  H      -2.789936      1.403923      7.916074
  H      -2.914224      2.939028      8.816798
  C      -2.288904     -0.096557      4.796939
  N      -3.437625      0.081591      4.115311
  C      -4.041215     -0.890517      3.343606
  O      -4.760167     -0.623273      2.382743
  C      -3.814077     -2.323489      3.750042
  C      -3.735634     -3.302770      2.751029
  C      -3.581732     -4.642509      3.098430
  C      -3.528725     -5.029346      4.441973
  C      -3.631133     -4.047561      5.426062
  Br     -3.587499     -4.557994      7.268778
  C      -3.767290     -2.700822      5.101459
  C      -5.369328      4.807952      4.756403
  N      -5.708837      6.024860      5.118979
  C      -6.957800      6.435160      4.689012
  O      -7.506752      6.056979      3.650922
  C      -7.629558      7.438003      5.582688
  C      -8.778145      8.091280      5.132346
  C      -9.440751      8.996392      5.955351
  C      -8.982129      9.247701      7.246475
  C      -7.845850      8.578100      7.687008
  Br     -7.226646      8.882160      9.471866
  C      -7.156498      7.688585      6.873748
  C      -6.259525      1.827672      6.002422
  N      -7.152008      2.576617      6.625433
  C      -8.365251      2.751568      5.961801
  O      -8.763108      2.130492      4.963595
  C      -9.173848      3.889775      6.531652
  C      -8.898105      4.449248      7.793566
  C      -9.665908      5.511494      8.276784
  C     -10.701272      6.042975      7.502668
  C     -10.949799      5.489589      6.238842
  Br    -12.328572      6.252906      5.149711
  C     -10.209640      4.419761      5.745298
  H      -1.662014     -0.997067      4.737051
  H      -3.804852     -2.996246      1.706636
  H      -3.508331     -5.402531      2.319757
  H      -3.418437     -6.077023      4.718441
  H      -3.872489     -1.953295      5.887266
  H      -6.130955      4.150340      4.321231
  H      -9.141957      7.863745      4.136170
  H     -10.335150      9.503145      5.600334
  H      -9.498753      9.948935      7.898646
  H      -6.266605      7.174032      7.221393
  H      -6.510247      1.274851      5.077893
  H      -8.072356      4.040705      8.377437
  H      -9.451907      5.946307      9.260054
  H     -11.296788      6.882205      7.866847
  H     -10.389173      3.997090      4.752455
  N      -2.098080      2.846237      3.199119
  H      -2.187105      3.834896      2.947455
  H      -2.345012      2.316910      2.354961
  H      -1.104939      2.665761      3.376875
  N      -4.869278      2.306188      3.253606
  N      -5.490638      2.366245      2.317411
77
Coordinates from ORCA-job orca E -13894.440709900977
  N      -2.016903      1.004533      5.457798
  Mo     -3.556533      2.256212      4.793617
  N      -5.017183      1.840135      6.294897
  C      -4.742920      2.463076      7.594576
  C      -3.245557      2.467398      7.832389
  N      -2.557565      3.143527      6.686754
  C      -1.101950      2.823929      6.648147
  C      -0.905698      1.345017      6.316593
  C      -2.757567      4.622358      6.767888
  C      -3.060154      5.157667      5.380914
  N      -4.107755      4.293599      4.828824
  H       0.071742      1.188767      5.825498
  H      -0.916139      0.722922      7.229830
  H      -0.666343      3.450790      5.857005
  H      -0.622299      3.094845      7.605158
  H      -3.412931      6.199309      5.425242
  H      -2.161796      5.124342      4.738216
  H      -3.631270      4.812244      7.403435
  H      -1.879377      5.094461      7.235155
  H      -5.244604      1.914218      8.409868
  H      -5.169239      3.479816      7.606047
  H      -2.877353      1.436041      7.887537
  H      -2.989268      2.976737      8.775864
  C      -2.277859     -0.107750      4.810027
  N      -3.410455      0.069333      4.100475
  C      -4.005530     -0.911990      3.332028
  O      -4.709718     -0.655138      2.354954
  C      -3.788540     -2.342923      3.764158
  C      -3.701608     -3.337651      2.777676
  C      -3.555906     -4.675569      3.145528
  C      -3.518559     -5.045344      4.496859
  C      -3.629083     -4.047993      5.467476
  Br     -3.605406     -4.534798      7.320046
  C      -3.758186     -2.702958      5.122692
  C      -5.325634      4.825441      4.657092
  N      -5.662613      6.039469      5.036991
  C      -6.920932      6.464526      4.629882
  O      -7.485716      6.121164      3.581966
  C      -7.583648      7.436511      5.577082
  C      -8.765178      8.091283      5.185588
  C      -9.420767      8.955250      6.069244
  C      -8.921011      9.165222      7.360796
  C      -7.750376      8.498000      7.739146
  Br     -7.077361      8.741376      9.523435
  C      -7.068984      7.647791      6.866892
  C      -6.313602      1.911155      5.933564
  N      -7.201894      2.621411      6.605919
  C      -8.433072      2.781779      5.965696
  O      -8.846653      2.150840      4.989768
  C      -9.246896      3.902795      6.548558
  C      -8.959307      4.457420      7.803483
  C      -9.732215      5.505331      8.298953
  C     -10.782473      6.030295      7.542473
  C     -11.044609      5.478331      6.286616
  Br    -12.447112      6.230719      5.220675
  C     -10.304362      4.418381      5.782621
  H      -1.652222     -1.011624      4.777351
  H      -3.758275     -3.044642      1.726799
  H      -3.476089     -5.447729      2.376949
  H      -3.414176     -6.091292      4.789470
  H      -3.869976     -1.944055      5.899042
  H      -6.086323      4.167692      4.218903
  H      -9.164341      7.892640      4.188417
  H     -10.344036      9.460064      5.763413
  H      -9.435176      9.829036      8.061430
  H      -6.154230      7.131249      7.167956
  H      -6.573266      1.402522      4.990854
  H      -8.121464      4.056783      8.372828
  H      -9.509473      5.936166      9.275786
  H     -11.376793      6.863298      7.914290
  H     -10.500880      3.991865      4.798542
  N      -2.006375      2.836686      3.209270
  H      -2.076676      3.824825      2.949402
  H      -2.214628      2.309229      2.352253
  H      -1.020827      2.651138      3.428710
  N      -4.799212      2.293949      3.165146
  N      -5.405221      2.341142      2.216577
77
Coordinates from ORCA-job orca E -13894.441315800954
  N      -2.024992      0.988297      5.474620
  Mo     -3.558731      2.244272      4.805854
  N      -5.044327      1.884515      6.288253
  C      -4.752817      2.479309      7.600328
  C      -3.258524      2.456085      7.837476
  N      -2.563929      3.129078      6.698620
  C      -1.111696      2.803589      6.667926
  C      -0.920517      1.324989      6.337740
  C      -2.752775      4.610788      6.775356
  C      -3.052030      5.145839      5.392351
  N      -4.102151      4.287757      4.840007
  H       0.055480      1.166419      5.853918
  H      -0.938536      0.702449      7.246936
  H      -0.669469      3.430540      5.880960
  H      -0.636942      3.072276      7.626017
  H      -3.398675      6.188373      5.438680
  H      -2.156507      5.110055      4.751657
  H      -3.619593      4.809498      7.411107
  H      -1.873116      5.076971      7.238232
  H      -5.260335      1.926491      8.406339
  H      -5.163856      3.503304      7.635126
  H      -2.905322      1.417937      7.883577
  H      -2.993133      2.954621      8.785210
  C      -2.285474     -0.123965      4.827215
  N      -3.419953      0.052677      4.122981
  C      -4.025628     -0.928197      3.364079
  O      -4.753358     -0.668924      2.415795
  C      -3.780880     -2.358964      3.753939
  C      -3.731811     -3.324591      2.748114
  C      -3.554600     -4.662412      3.066425
  C      -3.444282     -5.061368      4.387639
  C      -3.517457     -4.093583      5.379189
  Br     -3.390760     -4.622063      7.191747
  C      -3.680761     -2.748963      5.084339
  C      -5.322690      4.822008      4.681519
  N      -5.654205      6.038160      5.061492
  C      -6.913413      6.465125      4.654281
  O      -7.489133      6.100828      3.620287
  C      -7.562137      7.463560      5.572834
  C      -8.746114      8.097201      5.166777
  C      -9.389448      8.990999      6.019585
  C      -8.872788      9.254495      7.294506
  C      -7.700976      8.606012      7.687217
  Br     -7.011733      8.915130      9.452184
  C      -7.033174      7.724008      6.847541
  C      -6.351549      1.945151      5.953765
  N      -7.242299      2.610540      6.666275
  C      -8.498022      2.723311      6.060360
  O      -8.938422      2.027513      5.133558
  C      -9.305205      3.867523      6.607683
  C      -8.997955      4.488989      7.826359
  C      -9.762189      5.563136      8.278492
  C     -10.820600      6.050983      7.511513
  C     -11.104358      5.430030      6.293997
  Br    -12.519125      6.129951      5.211071
  C     -10.377607      4.339331      5.836987
  H      -1.658822     -1.025493      4.796017
  H      -3.843234     -3.008709      1.720736
  H      -3.505025     -5.411559      2.281965
  H      -3.312406     -6.107375      4.641713
  H      -3.761030     -2.015133      5.878720
  H      -6.086359      4.166674      4.242272
  H      -9.156737      7.858932      4.180997
  H     -10.314558      9.479589      5.703636
  H      -9.378719      9.941163      7.972761
  H      -6.117737      7.221997      7.161029
  H      -6.621761      1.472369      5.003008
  H      -8.152034      4.120128      8.402257
  H      -9.523105      6.047358      9.226535
  H     -11.401725      6.909915      7.845079
  H     -10.595104      3.856884      4.884436
  N      -1.995103      2.832881      3.254495
  H      -2.059342      3.823313      2.997562
  H      -2.183943      2.313477      2.390968
  H      -1.015532      2.647118      3.486565
  N      -4.792830      2.276208      3.177675
  N      -5.407878      2.315773      2.238534
77
Coordinates from ORCA-job orca E -13894.442023354564
  N      -2.002496      0.990114      5.445463
  Mo     -3.529167      2.260543      4.784563
  N      -5.029495      1.920781      6.243009
  C      -4.720340      2.468823      7.577681
  C      -3.230758      2.424391      7.812612
  N      -2.534877      3.115587      6.688474
  C      -1.085593      2.787461      6.660273
  C      -0.902358      1.313318      6.314188
  C      -2.713799      4.599619      6.783617
  C      -3.011366      5.154773      5.411929
  N      -4.062071      4.309100      4.845965
  H       0.072042      1.157108      5.834155
  H      -0.927705      0.681236      7.212350
  H      -0.635623      3.424397      5.886405
  H      -0.616206      3.041655      7.622217
  H      -3.353767      6.195122      5.477403
  H      -2.118125      5.130571      4.773322
  H      -3.573472      4.795481      7.426877
  H      -1.830192      5.056551      7.248226
  H      -5.230136      1.896032      8.366021
  H      -5.118334      3.498368      7.655655
  H      -2.887445      1.380613      7.833274
  H      -2.955822      2.899876      8.772301
  C      -2.265363     -0.113620      4.787914
  N      -3.396244      0.073331      4.082601
  C      -3.997914     -0.902398      3.312345
  O      -4.702544     -0.637665      2.343603
  C      -3.787346     -2.335593      3.728593
  C      -3.660257     -3.310429      2.725243
  C      -3.525644     -4.652710      3.075898
  C      -3.546345     -5.047388      4.426875
  C      -3.699074     -4.069861      5.412792
  Br     -3.766508     -4.591352      7.265514
  C      -3.811862     -2.720047      5.084794
  C      -5.290295      4.839233      4.711930
  N      -5.634951      6.046105      5.107251
  C      -6.894705      6.454636      4.688841
  O      -7.448603      6.070962      3.655849
  C      -7.571382      7.449798      5.575858
  C      -8.753945      8.041160      5.132765
  C      -9.427136      8.936752      5.943116
  C      -8.942073      9.243967      7.214285
  C      -7.773421      8.633904      7.645351
  Br     -7.131877      8.997624      9.408646
  C      -7.075375      7.750161      6.849061
  C      -6.339513      1.987077      5.922329
  N      -7.232329      2.603285      6.677051
  C      -8.508027      2.689534      6.110871
  O      -8.973747      1.958012      5.220660
  C      -9.308482      3.836824      6.660897
  C      -8.969267      4.483378      7.857127
  C      -9.722438      5.565878      8.308444
  C     -10.801919      6.037988      7.561071
  C     -11.117993      5.391692      6.367118
  Br    -12.562163      6.070863      5.309143
  C     -10.404409      4.290797      5.913269
  H      -1.637948     -1.011657      4.749691
  H      -3.675113     -2.998739      1.674319
  H      -3.412902     -5.410424      2.294691
  H      -3.456122     -6.097943      4.707020
  H      -3.963696     -1.979027      5.873462
  H      -6.047733      4.184590      4.260568
  H      -9.136316      7.772371      4.148907
  H     -10.348540      9.394264      5.597477
  H      -9.472411      9.931785      7.860935
  H      -6.162803      7.279334      7.193611
  H      -6.618129      1.555977      4.954408
  H      -8.107130      4.128370      8.417307
  H      -9.456930      6.070698      9.238674
  H     -11.372278      6.905168      7.891236
  H     -10.651575      3.787068      4.980978
  N      -1.956506      2.873828      3.258491
  H      -2.015775      3.869513      3.017310
  H      -2.129198      2.371979      2.384260
  H      -0.982272      2.686932      3.496744
  N      -4.759515      2.305363      3.156568
  N      -5.380434      2.349723      2.223261
77
Coordinates from ORCA-job orca E -13894.443350684925
  N      -2.013188      0.990674      5.446938
  Mo     -3.520815      2.268033      4.749290
  N      -5.065162      1.950301      6.173724
  C      -4.777681      2.479455      7.519807
  C      -3.290688      2.429628      7.785067
  N      -2.562528      3.120346      6.675213
  C      -1.110984      2.786304      6.682551
  C      -0.926743      1.309249      6.343057
  C      -2.738455      4.604881      6.768772
  C      -2.999565      5.161879      5.381748
  N      -4.041056      4.320586      4.791556
  H       0.064714      1.143575      5.885487
  H      -0.977882      0.680250      7.247931
  H      -0.637155      3.418139      5.918219
  H      -0.663233      3.039757      7.657922
  H      -3.339335      6.205748      5.436652
  H      -2.085013      5.132461      4.763422
  H      -3.619542      4.805463      7.393407
  H      -1.859139      5.058386      7.258799
  H      -5.309897      1.898821      8.291745
  H      -5.171439      3.508775      7.599070
  H      -2.956384      1.384670      7.813081
  H      -3.035031      2.900208      8.751736
  C      -2.271170     -0.114503      4.789469
  N      -3.392760      0.073259      4.067505
  C      -3.994042     -0.910882      3.306983
  O      -4.704789     -0.658125      2.334236
  C      -3.782453     -2.340531      3.747016
  C      -3.708274     -3.344746      2.768321
  C      -3.569346     -4.683001      3.145716
  C      -3.525587     -5.042983      4.498659
  C      -3.622376     -4.036002      5.460968
  Br     -3.589499     -4.508197      7.315213
  C      -3.744907     -2.690401      5.106688
  C      -5.267471      4.847953      4.652975
  N      -5.618784      6.046896      5.062532
  C      -6.879340      6.458463      4.652537
  O      -7.425051      6.105057      3.602511
  C      -7.566809      7.419172      5.579718
  C      -8.764460      8.020255      5.170926
  C      -9.443177      8.883114      6.025741
  C      -8.952317      9.142252      7.307991
  C      -7.768444      8.524042      7.704671
  Br     -7.109237      8.829921      9.477883
  C      -7.061860      7.676837      6.861334
  C      -6.360656      2.024827      5.839491
  N      -7.252702      2.629518      6.598298
  C      -8.524931      2.739728      6.036874
  O      -8.990035      2.030260      5.137942
  C      -9.314444      3.879675      6.618246
  C      -8.937911      4.513343      7.814103
  C      -9.676929      5.590869      8.302518
  C     -10.784835      6.065794      7.595516
  C     -11.136787      5.435034      6.399715
  Br    -12.618409      6.120958      5.397638
  C     -10.431896      4.344041      5.906455
  H      -1.648271     -1.019066      4.770599
  H      -3.771218     -3.059691      1.715957
  H      -3.500787     -5.463540      2.383968
  H      -3.426801     -6.089230      4.798764
  H      -3.847103     -1.924987      5.878405
  H      -6.021099      4.194247      4.196172
  H      -9.150938      7.788879      4.180000
  H     -10.375568      9.348995      5.705791
  H      -9.486745      9.803223      7.988827
  H      -6.136104      7.200801      7.177734
  H      -6.633027      1.617492      4.848089
  H      -8.056512      4.152708      8.344477
  H      -9.381797      6.084835      9.233046
  H     -11.352838      6.920762      7.959509
  H     -10.709705      3.849574      4.974758
  N      -1.899787      2.869979      3.250291
  H      -1.959293      3.862009      3.000322
  H      -2.047191      2.357037      2.372888
  H      -0.926473      2.689713      3.520920
  N      -4.717287      2.318356      3.091596
  N      -5.307151      2.371010      2.129303
77
Coordinates from ORCA-job orca E -13894.443839594149
  N      -2.027207      0.994717      5.456931
  Mo     -3.538714      2.270308      4.755278
  N      -5.064658      1.972213      6.193541
  C      -4.777203      2.503280      7.532245
  C      -3.289912      2.457304      7.786771
  N      -2.565593      3.134952      6.669212
  C      -1.114936      2.796438      6.675360
  C      -0.934847      1.316427      6.342669
  C      -2.734409      4.620783      6.754372
  C      -2.999694      5.168367      5.365811
  N      -4.045354      4.329669      4.785397
  H       0.052296      1.144566      5.880560
  H      -0.981499      0.692677      7.251219
  H      -0.639576      3.424218      5.908970
  H      -0.665904      3.053486      7.649895
  H      -3.334622      6.215651      5.416534
  H      -2.087103      5.131202      4.745112
  H      -3.606337      4.833386      7.385597
  H      -1.849155      5.070188      7.231259
  H      -5.303023      1.921122      8.305923
  H      -5.175276      3.527664      7.614627
  H      -2.954408      1.415055      7.822404
  H      -3.030001      2.936778      8.744943
  C      -2.292882     -0.115936      4.812097
  N      -3.421611      0.066658      4.099921
  C      -4.033612     -0.923346      3.356221
  O      -4.759158     -0.674333      2.394994
  C      -3.795825     -2.351588      3.773115
  C      -3.702190     -3.331849      2.775395
  C      -3.532983     -4.667987      3.122141
  C      -3.479982     -5.050826      4.464602
  C      -3.600205     -4.068944      5.447184
  Br     -3.558554     -4.574368      7.288394
  C      -3.753089     -2.724972      5.123436
  C      -5.270224      4.860176      4.657666
  N      -5.605709      6.063044      5.068995
  C      -6.869252      6.492978      4.678030
  O      -7.442103      6.148040      3.634438
  C      -7.519721      7.467661      5.622311
  C      -8.729827      8.080228      5.252520
  C      -9.370068      8.958445      6.130807
  C      -8.825398      9.224877      7.395224
  C      -7.628425      8.596743      7.751825
  Br     -6.891941      8.914525      9.499324
  C      -6.961758      7.731867      6.885331
  C      -6.361427      2.030578      5.853099
  N      -7.271569      2.610955      6.607051
  C      -8.553790      2.659220      6.061266
  O      -9.011548      1.889782      5.202877
  C      -9.363610      3.808760      6.590642
  C      -8.991575      4.518977      7.746872
  C      -9.750389      5.604456      8.181766
  C     -10.872905      6.012948      7.457898
  C     -11.221218      5.304732      6.302834
  Br    -12.723974      5.898500      5.276642
  C     -10.497276      4.203243      5.865270
  H      -1.668837     -1.020568      4.799536
  H      -3.771082     -3.028955      1.731606
  H      -3.447357     -5.428950      2.345121
  H      -3.356555     -6.095161      4.740685
  H      -3.872573     -1.980799      5.910376
  H      -6.030527      4.209834      4.207228
  H      -9.156691      7.845638      4.274730
  H     -10.313435      9.432777      5.842368
  H      -9.327769      9.900144      8.093351
  H      -6.025114      7.248671      7.170204
  H      -6.627640      1.613401      4.874072
  H      -8.099273      4.210071      8.290162
  H      -9.459474      6.157013      9.081649
  H     -11.455045      6.875574      7.778249
  H     -10.772876      3.648579      4.965582
  N      -1.930996      2.854286      3.241984
  H      -2.005971      3.840675      2.974201
  H      -2.066924      2.322310      2.374082
  H      -0.954769      2.694073      3.516951
  N      -4.751444      2.304929      3.110099
  N      -5.358299      2.345358      2.165942
77
Coordinates from ORCA-job orca E -13894.444212846507
  N      -2.007689      1.000618      5.438594
  Mo     -3.518726      2.286496      4.746347
  N      -5.043578      2.003129      6.173235
  C      -4.748032      2.499655      7.523908
  C      -3.260219      2.444618      7.770154
  N      -2.536443      3.134041      6.659233
  C      -1.086705      2.793317      6.661104
  C      -0.911291      1.315323      6.318190
  C      -2.699768      4.620582      6.759933
  C      -2.960044      5.181964      5.377460
  N      -4.004952      4.353694      4.785006
  H       0.071226      1.143145      5.852381
  H      -0.955954      0.687463      7.222036
  H      -0.609932      3.426651      5.900108
  H      -0.636419      3.042423      7.636220
  H      -3.288010      6.230567      5.438493
  H      -2.045308      5.147671      4.762006
  H      -3.567846      4.831478      7.394707
  H      -1.812615      5.061496      7.238886
  H      -5.272059      1.899353      8.284550
  H      -5.143122      3.523799      7.637102
  H      -2.928969      1.399514      7.790103
  H      -2.993699      2.910391      8.734131
  C      -2.287687     -0.109226      4.798257
  N      -3.423217      0.079388      4.098974
  C      -4.054909     -0.909907      3.372559
  O      -4.807007     -0.658512      2.440386
  C      -3.826774     -2.338733      3.790639
  C      -3.768102     -3.322095      2.798897
  C      -3.615817     -4.660074      3.146854
  C      -3.545081     -5.041054      4.485134
  C      -3.629545     -4.055487      5.462445
  Br     -3.564256     -4.558307      7.298408
  C      -3.765194     -2.709450      5.137359
  C      -5.233386      4.879524      4.668996
  N      -5.579580      6.075476      5.088337
  C      -6.836612      6.498423      4.677812
  O      -7.384331      6.152423      3.623618
  C      -7.522398      7.450483      5.615014
  C      -8.736646      8.032984      5.226106
  C      -9.415295      8.888157      6.092253
  C      -8.903093      9.163921      7.363007
  C      -7.700148      8.567172      7.738715
  Br     -7.005997      8.899588      9.494600
  C      -6.996618      7.723399      6.885117
  C      -6.347347      2.061938      5.842367
  N      -7.263736      2.608544      6.616993
  C      -8.545841      2.664497      6.078988
  O      -8.994129      1.908566      5.220837
  C      -9.360821      3.808637      6.607635
  C      -9.016480      4.482196      7.780227
  C      -9.780535      5.561488      8.216974
  C     -10.876969      6.004243      7.476414
  C     -11.198113      5.332857      6.304119
  Br    -12.667416      5.972341      5.255376
  C     -10.471690      4.234597      5.865670
  H      -1.669711     -1.017677      4.786336
  H      -3.852548     -3.020762      1.758378
  H      -3.558355     -5.424168      2.374282
  H      -3.435547     -6.087508      4.762169
  H      -3.857890     -1.961988      5.921303
  H      -5.986823      4.228412      4.208265
  H      -9.136999      7.791879      4.242645
  H     -10.362319      9.338767      5.788319
  H      -9.433829      9.823218      8.050573
  H      -6.056185      7.263975      7.185430
  H      -6.611341      1.674872      4.847476
  H      -8.145167      4.147216      8.337705
  H      -9.514819      6.081520      9.130596
  H     -11.460348      6.866043      7.796952
  H     -10.726445      3.710472      4.950575
  N      -1.900213      2.873725      3.231100
  H      -1.990723      3.857921      2.958647
  H      -2.025488      2.334271      2.368220
  H      -0.925085      2.729589      3.511215
  N      -4.725499      2.329503      3.104399
  N      -5.323332      2.377925      2.155437
77
Coordinates from ORCA-job orca E -13894.444922928453
  N      -2.002380      1.002484      5.418081
  Mo     -3.509620      2.298436      4.730908
  N      -5.039375      2.025108      6.143507
  C      -4.742083      2.495277      7.504084
  C      -3.253304      2.430651      7.752281
  N      -2.524277      3.128729      6.648396
  C      -1.075548      2.784223      6.651722
  C      -0.904085      1.308846      6.297664
  C      -2.682095      4.615206      6.761723
  C      -2.935501      5.189559      5.382514
  N      -3.979945      4.370179      4.779218
  H       0.077388      1.137009      5.830451
  H      -0.950131      0.675897      7.197260
  H      -0.594388      3.422158      5.897494
  H      -0.627386      3.024051      7.629293
  H      -3.258226      6.238236      5.452183
  H      -2.018617      5.157379      4.771710
  H      -3.550780      4.823826      7.396577
  H      -1.793810      5.049099      7.246609
  H      -5.270459      1.882472      8.252251
  H      -5.132895      3.520561      7.636354
  H      -2.928298      1.382351      7.762349
  H      -2.985443      2.885449      8.722425
  C      -2.293793     -0.105928      4.781153
  N      -3.430077      0.089865      4.085303
  C      -4.069326     -0.898493      3.364672
  O      -4.825242     -0.648731      2.432010
  C      -3.847453     -2.325269      3.796971
  C      -3.782032     -3.322182      2.815503
  C      -3.636359     -4.658612      3.183884
  C      -3.579479     -5.023545      4.531596
  C      -3.667708     -4.023689      5.497313
  Br     -3.618437     -4.503260      7.345009
  C      -3.794344     -2.679074      5.151557
  C      -5.214917      4.888929      4.689974
  N      -5.571118      6.073460      5.132785
  C      -6.843067      6.479841      4.749561
  O      -7.404174      6.126446      3.705410
  C      -7.524869      7.428565      5.689248
  C      -8.750850      7.988895      5.310630
  C      -9.422741      8.850165      6.170902
  C      -8.892660      9.152979      7.427333
  C      -7.679475      8.575788      7.794387
  Br     -6.961325      8.945114      9.531337
  C      -6.981705      7.726783      6.945877
  C      -6.342429      2.084584      5.814316
  N      -7.258897      2.614500      6.590835
  C      -8.545726      2.644273      6.064895
  O      -9.011224      1.822467      5.259057
  C      -9.360840      3.804016      6.563037
  C      -8.987653      4.551437      7.689524
  C      -9.759619      5.636150      8.099066
  C     -10.895031      6.008513      7.376667
  C     -11.243291      5.265725      6.249237
  Br    -12.767363      5.807715      5.225643
  C     -10.506410      4.163017      5.839071
  H      -1.682592     -1.018422      4.771399
  H      -3.856135     -3.033265      1.767223
  H      -3.573186     -5.434220      2.419845
  H      -3.476337     -6.069043      4.824627
  H      -3.888114     -1.918915      5.926157
  H      -5.969926      4.235803      4.233208
  H      -9.164182      7.727242      4.336814
  H     -10.377695      9.284799      5.874113
  H      -9.417224      9.818151      8.110235
  H      -6.032127      7.284839      7.238728
  H      -6.601142      1.718369      4.807912
  H      -8.088420      4.268285      8.233745
  H      -9.470491      6.214246      8.977879
  H     -11.489924      6.869098      7.677551
  H     -10.784683      3.581282      4.961294
  N      -1.878160      2.888245      3.213367
  H      -1.981224      3.869964      2.937884
  H      -1.995891      2.343431      2.354592
  H      -0.904814      2.757003      3.498395
  N      -4.708363      2.353669      3.085530
  N      -5.292061      2.414408      2.123678
77
Coordinates from ORCA-job orca E -13894.445178490158
  N      -2.014177      1.002679      5.417706
  Mo     -3.515338      2.302482      4.723753
  N      -5.055542      2.029963      6.117773
  C      -4.778321      2.482982      7.486257
  C      -3.290201      2.418315      7.751985
  N      -2.546650      3.122152      6.658837
  C      -1.096849      2.776760      6.675602
  C      -0.919617      1.304367      6.308553
  C      -2.707209      4.607016      6.781215
  C      -2.936256      5.189750      5.396954
  N      -3.973990      4.376592      4.771141
  H       0.068214      1.137568      5.845653
  H      -0.970990      0.664284      7.204990
  H      -0.607735      3.420965      5.931690
  H      -0.659096      3.008080      7.660945
  H      -3.256982      6.239679      5.464472
  H      -2.006859      5.155020      4.800922
  H      -3.589894      4.811322      7.403661
  H      -1.824258      5.038069      7.285160
  H      -5.315481      1.859222      8.220543
  H      -5.172759      3.505522      7.622099
  H      -2.966519      1.370387      7.761280
  H      -3.035343      2.867900      8.727793
  C      -2.309069     -0.107326      4.783823
  N      -3.441858      0.090947      4.082000
  C      -4.082270     -0.897582      3.361096
  O      -4.828677     -0.651970      2.409659
  C      -3.848054     -2.322467      3.793089
  C      -3.753167     -3.319655      2.809315
  C      -3.588417     -4.652370      3.180648
  C      -3.542293     -5.013511      4.533139
  C      -3.660987     -4.013860      5.500758
  Br     -3.624257     -4.487389      7.354209
  C      -3.805877     -2.673061      5.151995
  C      -5.205078      4.897126      4.671379
  N      -5.563064      6.079470      5.120073
  C      -6.830977      6.489859      4.733220
  O      -7.397022      6.133039      3.692762
  C      -7.501095      7.451161      5.667424
  C      -8.728139      8.011399      5.294612
  C      -9.385818      8.888501      6.150852
  C      -8.838650      9.209279      7.396243
  C      -7.623836      8.632270      7.757749
  Br     -6.880209      9.028750      9.479001
  C      -6.941848      7.766251      6.913439
  C      -6.352813      2.086102      5.778988
  N      -7.276519      2.593086      6.564907
  C      -8.567530      2.621895      6.054910
  O      -9.034544      1.821896      5.238533
  C      -9.380526      3.771821      6.574120
  C      -8.979998      4.519857      7.693170
  C      -9.747394      5.598990      8.126562
  C     -10.907683      5.962779      7.437011
  C     -11.286295      5.216153      6.317963
  Br    -12.848199      5.743284      5.341486
  C     -10.551132      4.120765      5.883047
  H      -1.701477     -1.022721      4.780660
  H      -3.817701     -3.033577      1.757332
  H      -3.500465     -5.427962      2.414999
  H      -3.423454     -6.055522      4.828047
  H      -3.919449     -1.912169      5.926678
  H      -5.955837      4.252045      4.198096
  H      -9.153533      7.736133      4.329369
  H     -10.341884      9.322686      5.858798
  H      -9.350670      9.889028      8.075079
  H      -5.990483      7.325395      7.200839
  H      -6.601324      1.733469      4.763305
  H      -8.059671      4.244995      8.209565
  H      -9.432425      6.182698      8.996684
  H     -11.498809      6.820996      7.754971
  H     -10.851974      3.535564      5.011881
  N      -1.870635      2.889794      3.213625
  H      -1.986786      3.867129      2.929787
  H      -1.973365      2.334639      2.357289
  H      -0.897321      2.775693      3.511870
  N      -4.698960      2.365109      3.064357
  N      -5.272214      2.432605      2.093602
77
Coordinates from ORCA-job orca E -13894.445491185475
  N      -2.008178      1.015839      5.409120
  Mo     -3.505198      2.323607      4.716610
  N      -5.030562      2.063291      6.116360
  C      -4.757108      2.509674      7.483298
  C      -3.268180      2.442227      7.746538
  N      -2.525373      3.139429      6.650755
  C      -1.077927      2.785852      6.664801
  C      -0.905923      1.313302      6.291181
  C      -2.678610      4.624788      6.774401
  C      -2.895203      5.209811      5.389114
  N      -3.933712      4.406728      4.754426
  H       0.077019      1.145647      5.818979
  H      -0.950194      0.670051      7.186323
  H      -0.587360      3.431784      5.923446
  H      -0.638805      3.011381      7.651357
  H      -3.206876      6.263668      5.454097
  H      -1.961869      5.164260      4.799525
  H      -3.561422      4.834927      7.393559
  H      -1.794832      5.047990      7.280568
  H      -5.292256      1.881902      8.214131
  H      -5.152401      3.529952      7.623673
  H      -2.945643      1.395075      7.758081
  H      -3.011894      2.894998      8.718693
  C      -2.323032     -0.099140      4.793327
  N      -3.461084      0.103951      4.101698
  C      -4.123606     -0.882592      3.399457
  O      -4.893157     -0.631695      2.470844
  C      -3.892851     -2.308912      3.828848
  C      -3.811053     -3.304724      2.844462
  C      -3.650004     -4.638257      3.213696
  C      -3.596287     -5.001683      4.564998
  C      -3.704353     -4.003547      5.533994
  Br     -3.660657     -4.480369      7.386944
  C      -3.844846     -2.661937      5.187174
  C      -5.159949      4.931407      4.644148
  N      -5.521835      6.108342      5.104907
  C      -6.782185      6.526235      4.703595
  O      -7.323986      6.205030      3.637411
  C      -7.481539      7.442564      5.669353
  C      -8.715942      8.001142      5.308106
  C      -9.407136      8.822032      6.200391
  C      -8.886188      9.087972      7.469872
  C      -7.661670      8.516221      7.818598
  Br     -6.951498      8.840472      9.570690
  C      -6.946903      7.706148      6.938147
  C      -6.326095      2.113696      5.764298
  N      -7.256246      2.606129      6.547492
  C      -8.550355      2.613782      6.048653
  O      -9.015084      1.795168      5.253689
  C      -9.371377      3.767685      6.549753
  C      -8.970255      4.543211      7.648447
  C      -9.745201      5.624863      8.065050
  C     -10.914551      5.962529      7.379242
  C     -11.294982      5.187584      6.281115
  Br    -12.873948      5.675234      5.311660
  C     -10.551414      4.090126      5.862840
  H      -1.725288     -1.021325      4.797903
  H      -3.882320     -3.017271      1.793958
  H      -3.571696     -5.412613      2.447641
  H      -3.481316     -6.044485      4.858175
  H      -3.949818     -1.901831      5.962765
  H      -5.905356      4.293993      4.153356
  H      -9.121916      7.765516      4.325550
  H     -10.370301      9.253222      5.918106
  H      -9.425285      9.721725      8.176940
  H      -5.990152      7.265750      7.216365
  H      -6.566465      1.759479      4.756055
  H      -8.043538      4.288491      8.162180
  H      -9.428763      6.231082      8.918022
  H     -11.510754      6.823989      7.682279
  H     -10.852215      3.485322      5.006701
  N      -1.866097      2.887056      3.185476
  H      -2.002105      3.855960      2.882396
  H      -1.962294      2.311134      2.342604
  H      -0.890839      2.796301      3.485259
  N      -4.689799      2.385428      3.056195
  N      -5.265496      2.450821      2.093137
77
Coordinates from ORCA-job orca E -13894.445808921348
  N      -1.986158      1.030614      5.390370
  Mo     -3.486234      2.334427      4.704371
  N      -5.025290      2.087083      6.079273
  C      -4.760042      2.505887      7.459125
  C      -3.271875      2.434224      7.731839
  N      -2.522028      3.142778      6.647936
  C      -1.073066      2.796288      6.666240
  C      -0.888336      1.329035      6.277897
  C      -2.681942      4.626442      6.779493
  C      -2.883155      5.219300      5.396179
  N      -3.913590      4.417948      4.744830
  H       0.096440      1.174961      5.805959
  H      -0.929065      0.676515      7.165967
  H      -0.584372      3.452375      5.932350
  H      -0.638587      3.015066      7.656380
  H      -3.195316      6.272100      5.463056
  H      -1.944668      5.174662      4.817169
  H      -3.573499      4.829286      7.385860
  H      -1.807938      5.049753      7.299870
  H      -5.300343      1.865245      8.174705
  H      -5.156777      3.524256      7.613703
  H      -2.950915      1.385873      7.734354
  H      -3.023043      2.876122      8.711609
  C      -2.304517     -0.089117      4.782290
  N      -3.446987      0.110981      4.097779
  C      -4.124215     -0.872701      3.408467
  O      -4.925052     -0.615989      2.519798
  C      -3.905097     -2.299925      3.841669
  C      -3.860721     -3.301864      2.866509
  C      -3.718137     -4.637041      3.241921
  C      -3.645317     -4.995726      4.590193
  C      -3.714903     -3.991026      5.550692
  Br     -3.646910     -4.460852      7.400924
  C      -3.837107     -2.648086      5.197632
  C      -5.143096      4.937716      4.640730
  N      -5.509539      6.108924      5.115567
  C      -6.776467      6.522442      4.727434
  O      -7.336198      6.192701      3.672765
  C      -7.461246      7.449505      5.693643
  C      -8.705984      7.997639      5.348224
  C      -9.380515      8.832270      6.240702
  C      -8.832338      9.122664      7.494702
  C      -7.598103      8.560502      7.828224
  Br     -6.851311      8.918436      9.559545
  C      -6.900345      7.736811      6.947272
  C      -6.328684      2.124209      5.740770
  N      -7.262084      2.589212      6.537717
  C      -8.558934      2.581140      6.043485
  O      -9.028348      1.733680      5.274195
  C      -9.389895      3.732890      6.531199
  C      -8.999896      4.522313      7.621074
  C      -9.794727      5.589377      8.031343
  C     -10.970396      5.901588      7.346007
  C     -11.337894      5.115943      6.253928
  Br    -12.930060      5.562745      5.287820
  C     -10.575923      4.030139      5.844086
  H      -1.709861     -1.013015      4.790191
  H      -3.948282     -3.018619      1.818568
  H      -3.670677     -5.415945      2.482807
  H      -3.546186     -6.040330      4.888249
  H      -3.913740     -1.882320      5.967222
  H      -5.888724      4.304805      4.142650
  H      -9.131523      7.743569      4.376929
  H     -10.351535      9.255774      5.970563
  H      -9.357847      9.767882      8.201919
  H      -5.935261      7.304568      7.212789
  H      -6.563051      1.800123      4.715079
  H      -8.070706      4.284028      8.136258
  H      -9.491490      6.200327      8.880502
  H     -11.583419      6.749595      7.645369
  H     -10.867891      3.413570      4.994832
  N      -1.832641      2.908502      3.186369
  H      -1.986744      3.872726      2.876629
  H      -1.914737      2.324012      2.347567
  H      -0.858696      2.838105      3.495610
  N      -4.648638      2.397047      3.033815
  N      -5.211191      2.466450      2.062239
77
Coordinates from ORCA-job orca E -13894.446210342228
  N      -1.993111      1.028287      5.384970
  Mo     -3.489593      2.338530      4.706317
  N      -5.027992      2.093358      6.076499
  C      -4.757739      2.498209      7.461928
  C      -3.269000      2.422249      7.732111
  N      -2.521579      3.135449      6.651044
  C      -1.074161      2.786723      6.663718
  C      -0.891586      1.322002      6.266574
  C      -2.676665      4.619256      6.787182
  C      -2.864797      5.219218      5.406047
  N      -3.895770      4.427302      4.745793
  H       0.088433      1.172715      5.786600
  H      -0.924998      0.663367      7.149690
  H      -0.586923      3.446990      5.932623
  H      -0.637071      2.998186      7.653481
  H      -3.168777      6.273860      5.474821
  H      -1.924704      5.167842      4.832498
  H      -3.570991      4.822617      7.386401
  H      -1.805978      5.036781      7.315401
  H      -5.296498      1.851032      8.171896
  H      -5.152920      3.516855      7.628282
  H      -2.948562      1.372599      7.727478
  H      -3.017737      2.858996      8.714201
  C      -2.327534     -0.094366      4.791534
  N      -3.473346      0.110580      4.115475
  C      -4.164334     -0.872544      3.438775
  O      -4.962960     -0.617221      2.540592
  C      -3.928185     -2.299423      3.857583
  C      -3.861252     -3.292345      2.872652
  C      -3.693819     -4.625081      3.235496
  C      -3.618550     -4.990561      4.580324
  C      -3.711274     -3.995274      5.550278
  Br     -3.636731     -4.474675      7.395301
  C      -3.857749     -2.654832      5.210051
  C      -5.125157      4.950034      4.641499
  N      -5.494632      6.118026      5.123117
  C      -6.762417      6.527784      4.732569
  O      -7.318256      6.195147      3.677594
  C      -7.456240      7.451253      5.692452
  C      -8.701983      7.985483      5.337406
  C      -9.387483      8.816200      6.219857
  C      -8.849042      9.116810      7.474090
  C      -7.613664      8.568103      7.817452
  Br     -6.881592      8.939925      9.549188
  C      -6.905195      7.747978      6.947036
  C      -6.332401      2.131980      5.733746
  N      -7.263890      2.594558      6.529441
  C      -8.560057      2.592876      6.034819
  O      -9.029847      1.745871      5.266723
  C      -9.391282      3.741792      6.530475
  C      -8.994148      4.531463      7.616869
  C      -9.789215      5.595777      8.035913
  C     -10.972991      5.903924      7.363724
  C     -11.348238      5.117742      6.275677
  Br    -12.955733      5.555011      5.331223
  C     -10.585463      4.035412      5.856439
  H      -1.743435     -1.024974      4.804837
  H      -3.948212     -3.003866      1.826471
  H      -3.626337     -5.397071      2.468396
  H      -3.498256     -6.032957      4.868285
  H      -3.948674     -1.896060      5.986102
  H      -5.870913      4.320812      4.137678
  H      -9.119018      7.723325      4.364940
  H     -10.358789      9.229284      5.942053
  H      -9.383193      9.758868      8.173777
  H      -5.939465      7.326133      7.220272
  H      -6.562404      1.817221      4.704187
  H      -8.059218      4.296228      8.122149
  H      -9.480060      6.207794      8.881553
  H     -11.587000      6.749318      7.669928
  H     -10.883822      3.418482      5.010738
  N      -1.830121      2.904884      3.176358
  H      -2.001278      3.862156      2.854233
  H      -1.908365      2.306430      2.348948
  H      -0.856296      2.852848      3.485097
  N      -4.636671      2.407134      3.026071
  N      -5.178677      2.486774      2.039996
77
Coordinates from ORCA-job orca E -13894.446585892812
  N      -1.986431      1.041686      5.362155
  Mo     -3.479125      2.357818      4.695268
  N      -5.018289      2.104424      6.054695
  C      -4.757268      2.489881      7.447835
  C      -3.269742      2.412210      7.725592
  N      -2.518602      3.134467      6.654315
  C      -1.071124      2.786703      6.666236
  C      -0.883498      1.328923      6.245212
  C      -2.674495      4.616552      6.802769
  C      -2.836391      5.229894      5.423812
  N      -3.862574      4.450574      4.740174
  H       0.095839      1.194941      5.757724
  H      -0.908689      0.655265      7.117151
  H      -0.582359      3.459148      5.947445
  H      -0.637372      2.982148      7.660645
  H      -3.134253      6.285450      5.496738
  H      -1.888511      5.174342      4.863075
  H      -3.581327      4.814271      7.386929
  H      -1.812603      5.029188      7.352291
  H      -5.298258      1.830874      8.145223
  H      -5.154980      3.505343      7.624903
  H      -2.947926      1.362991      7.713223
  H      -3.024715      2.841156      8.713017
  C      -2.337200     -0.084110      4.783860
  N      -3.487046      0.125804      4.117521
  C      -4.197553     -0.853405      3.455748
  O      -5.015732     -0.594910      2.574214
  C      -3.961846     -2.280936      3.878577
  C      -3.904936     -3.282408      2.899679
  C      -3.739615     -4.615423      3.273218
  C      -3.657019     -4.972235      4.622165
  C      -3.738181     -3.967751      5.585550
  Br     -3.651568     -4.434167      7.435709
  C      -3.880818     -2.627156      5.234396
  C      -5.088855      4.978760      4.627839
  N      -5.463252      6.138779      5.127072
  C      -6.727640      6.552679      4.730144
  O      -7.272378      6.235850      3.664409
  C      -7.432635      7.460205      5.697345
  C      -8.673509      7.997377      5.336402
  C      -9.370007      8.813001      6.222819
  C      -8.847631      9.094839      7.487492
  C      -7.616598      8.543391      7.836781
  Br     -6.906432      8.890789      9.582147
  C      -6.897205      7.738669      6.962461
  C      -6.317661      2.139979      5.697054
  N      -7.257185      2.586372      6.491833
  C      -8.554492      2.574852      6.003083
  O      -9.017150      1.733727      5.229769
  C      -9.393663      3.713028      6.508393
  C      -8.978782      4.526942      7.574101
  C      -9.779956      5.583633      8.002534
  C     -10.991523      5.855485      7.363891
  C     -11.385925      5.043369      6.298169
  Br    -13.033748      5.428430      5.402140
  C     -10.613571      3.972315      5.866903
  H      -1.763481     -1.020831      4.801778
  H      -3.998539     -3.001493      1.850253
  H      -3.680394     -5.394545      2.511002
  H      -3.539203     -6.014880      4.918486
  H      -3.961940     -1.860170      6.005159
  H      -5.830602      4.362249      4.103461
  H      -9.076971      7.749662      4.355304
  H     -10.337233      9.228603      5.940414
  H      -9.391045      9.724349      8.190496
  H      -5.934851      7.314933      7.239645
  H      -6.535083      1.831671      4.665427
  H      -8.022647      4.319656      8.053212
  H      -9.453421      6.219828      8.828920
  H     -11.612803      6.693224      7.678165
  H     -10.925685      3.335488      5.038660
  N      -1.817896      2.921258      3.157733
  H      -2.010406      3.870040      2.822807
  H      -1.885302      2.308063      2.340586
  H      -0.844169      2.895053      3.467864
  N      -4.605973      2.433824      2.999060
  N      -5.131935      2.522584      2.004724
77
Coordinates from ORCA-job orca E -13894.446949466004
  N      -1.976692      1.057981      5.343730
  Mo     -3.467935      2.370500      4.682465
  N      -5.021916      2.121993      6.018611
  C      -4.776982      2.485501      7.420963
  C      -3.292539      2.406087      7.714402
  N      -2.531493      3.136747      6.657377
  C      -1.082361      2.796155      6.677055
  C      -0.879439      1.345567      6.235990
  C      -2.695515      4.616948      6.810585
  C      -2.821525      5.237470      5.431107
  N      -3.836720      4.465437      4.720449
  H       0.103882      1.231643      5.747893
  H      -0.898261      0.657525      7.097600
  H      -0.592298      3.481101      5.971150
  H      -0.656798      2.979906      7.678031
  H      -3.115917      6.294097      5.501788
  H      -1.862548      5.176102      4.889320
  H      -3.621561      4.808675      7.367405
  H      -1.851782      5.029377      7.389069
  H      -5.325946      1.815943      8.102031
  H      -5.178206      3.496730      7.605776
  H      -2.968910      1.357929      7.697239
  H      -3.060802      2.826733      8.708371
  C      -2.339257     -0.077029      4.788253
  N      -3.493864      0.130215      4.130554
  C      -4.224249     -0.846773      3.487755
  O      -5.061407     -0.586066      2.622542
  C      -3.981738     -2.275236      3.903862
  C      -3.922749     -3.273641      2.920998
  C      -3.749842     -4.606204      3.290301
  C      -3.664248     -4.966290      4.639410
  C      -3.749298     -3.965041      5.607321
  Br     -3.660712     -4.435760      7.458379
  C      -3.897559     -2.624792      5.260021
  C      -5.059866      4.996974      4.593537
  N      -5.438734      6.150629      5.105125
  C      -6.699358      6.568958      4.701171
  O      -7.236439      6.265292      3.628612
  C      -7.413498      7.460383      5.677646
  C      -8.658752      7.994015      5.321446
  C      -9.363939      8.790674      6.219368
  C      -8.845507      9.057348      7.490017
  C      -7.609226      8.511138      7.833308
  Br     -6.904715      8.838171      9.586106
  C      -6.881633      7.725141      6.948168
  C      -6.321791      2.148113      5.659660
  N      -7.263604      2.573663      6.465422
  C      -8.565715      2.563404      5.985977
  O      -9.033622      1.730088      5.208162
  C      -9.401294      3.698769      6.511788
  C      -8.969740      4.508738      7.573328
  C      -9.763581      5.566654      8.019395
  C     -10.985193      5.843672      7.403466
  C     -11.398035      5.034447      6.342771
  Br    -13.060506      5.427214      5.476920
  C     -10.632783      3.962360      5.893816
  H      -1.774209     -1.018815      4.816289
  H      -4.019348     -2.991094      1.871577
  H      -3.688153     -5.382632      2.524523
  H      -3.541202     -6.008397      4.932309
  H      -3.981162     -1.859918      6.033543
  H      -5.795878      4.392801      4.046575
  H      -9.058451      7.757490      4.335175
  H     -10.335203      9.202663      5.941528
  H      -9.396315      9.670839      8.202407
  H      -5.915261      7.304724      7.220426
  H      -6.532472      1.858617      4.621372
  H      -8.005729      4.298307      8.034175
  H      -9.423509      6.201273      8.841071
  H     -11.600777      6.683868      7.730891
  H     -10.957055      3.329042      5.068188
  N      -1.795540      2.935388      3.153705
  H      -2.006038      3.875052      2.804692
  H      -1.848095      2.308247      2.346088
  H      -0.823623      2.933841      3.470215
  N      -4.558270      2.438903      2.964530
  N      -5.062575      2.527023      1.960708
77
Coordinates from ORCA-job orca E -13894.447360449794
  N      -1.963088      1.077638      5.321430
  Mo     -3.451382      2.392272      4.672360
  N      -5.011119      2.139069      5.999294
  C      -4.773191      2.489163      7.406260
  C      -3.290108      2.407584      7.705329
  N      -2.525734      3.143499      6.657096
  C      -1.076617      2.805083      6.676122
  C      -0.866575      1.361273      6.215709
  C      -2.690242      4.622562      6.814565
  C      -2.788153      5.251423      5.438020
  N      -3.797190      4.490430      4.706057
  H       0.116095      1.264037      5.721914
  H      -0.876337      0.659102      7.066422
  H      -0.585508      3.500102      5.981234
  H      -0.653939      2.975440      7.680881
  H      -3.076270      6.309746      5.511084
  H      -1.822775      5.185394      4.908865
  H      -3.627468      4.812432      7.350856
  H      -1.860388      5.030730      7.413887
  H      -5.325047      1.811957      8.077061
  H      -5.176907      3.497372      7.599648
  H      -2.964016      1.360147      7.682837
  H      -3.063782      2.821737      8.703101
  C      -2.344139     -0.064145      4.791754
  N      -3.506195      0.145075      4.149644
  C      -4.263974     -0.825793      3.532410
  O      -5.129412     -0.556434      2.700734
  C      -4.023702     -2.256617      3.942807
  C      -3.993123     -3.254128      2.960186
  C      -3.825206     -4.588740      3.325776
  C      -3.716873     -4.951663      4.671571
  C      -3.773920     -3.950834      5.640038
  Br     -3.655511     -4.425470      7.487421
  C      -3.916607     -2.608534      5.296169
  C      -5.016123      5.028635      4.566335
  N      -5.398957      6.174921      5.091086
  C      -6.656670      6.598357      4.681564
  O      -7.179103      6.317357      3.596019
  C      -7.385408      7.463954      5.671216
  C      -8.635300      7.992693      5.319268
  C      -9.354799      8.761257      6.231421
  C      -8.845117      9.006186      7.510726
  C      -7.604009      8.465904      7.848647
  Br     -6.912298      8.761462      9.613192
  C      -6.862999      7.706165      6.950700
  C      -6.307885      2.162241      5.629143
  N      -7.254507      2.579859      6.432466
  C      -8.556251      2.560837      5.949855
  O      -9.016098      1.726794      5.164244
  C      -9.404197      3.678702      6.489468
  C      -8.973276      4.493072      7.546641
  C      -9.780728      5.531780      8.006737
  C     -11.015454      5.787686      7.408264
  C     -11.427676      4.973930      6.352331
  Br    -13.109364      5.335420      5.511781
  C     -10.649177      3.919304      5.890227
  H      -1.790062     -1.012384      4.827374
  H      -4.108267     -2.970381      1.913671
  H      -3.786479     -5.364610      2.559929
  H      -3.598004     -5.995297      4.961565
  H      -3.978666     -1.843793      6.070261
  H      -5.746377      4.434734      4.000506
  H      -9.026800      7.774916      4.325222
  H     -10.329668      9.169271      5.957426
  H      -9.406825      9.597807      8.233939
  H      -5.893078      7.289879      7.219077
  H      -6.512253      1.876323      4.588782
  H      -8.000343      4.298362      7.995136
  H      -9.443994      6.166660      8.826676
  H     -11.642617      6.611758      7.748108
  H     -10.973015      3.280142      5.069309
  N      -1.777256      2.956806      3.141192
  H      -1.998659      3.890059      2.782617
  H      -1.822933      2.319811      2.341433
  H      -0.805211      2.971740      3.456636
  N      -4.510960      2.451651      2.935770
  N      -4.988317      2.541711      1.918497
77
Coordinates from ORCA-job orca E -13894.447752051070
  N      -1.948535      1.095612      5.288120
  Mo     -3.440157      2.409456      4.656824
  N      -5.007706      2.155213      5.972152
  C      -4.771887      2.483634      7.385396
  C      -3.289913      2.396769      7.685267
  N      -2.524162      3.143853      6.648245
  C      -1.074187      2.812018      6.666410
  C      -0.854436      1.376499      6.185339
  C      -2.693471      4.621106      6.814222
  C      -2.769858      5.261195      5.444082
  N      -3.770224      4.509532      4.690201
  H       0.127805      1.296776      5.689421
  H      -0.856573      0.660791      7.023665
  H      -0.583247      3.519251      5.984312
  H      -0.654626      2.969395      7.674452
  H      -3.056478      6.318981      5.525870
  H      -1.799408      5.200983      4.925984
  H      -3.640102      4.804624      7.333366
  H      -1.878378      5.026337      7.433476
  H      -5.326202      1.795526      8.042592
  H      -5.176696      3.488210      7.598284
  H      -2.962498      1.349397      7.650622
  H      -3.064601      2.797841      8.689180
  C      -2.346177     -0.053499      4.785759
  N      -3.518384      0.154555      4.164098
  C      -4.302890     -0.813335      3.578817
  O      -5.200217     -0.540633      2.785829
  C      -4.058507     -2.244628      3.986212
  C      -4.060459     -3.243935      3.006252
  C      -3.889017     -4.578832      3.368914
  C      -3.743918     -4.940096      4.710022
  C      -3.768358     -3.937066      5.676463
  Br     -3.600376     -4.409630      7.518162
  C      -3.914404     -2.594385      5.335143
  C      -4.989527      5.049651      4.550320
  N      -5.375286      6.186093      5.092358
  C      -6.633966      6.618901      4.689128
  O      -7.154185      6.360859      3.595860
  C      -7.362431      7.465281      5.694784
  C      -8.615706      7.994482      5.354657
  C      -9.332505      8.749886      6.280136
  C      -8.816017      8.982574      7.559885
  C      -7.572336      8.441182      7.885352
  Br     -6.871626      8.716784      9.650860
  C      -6.834224      7.692835      6.975230
  C      -6.306502      2.173384      5.602930
  N      -7.259041      2.573779      6.410219
  C      -8.559596      2.543038      5.923133
  O      -9.005024      1.709346      5.128712
  C      -9.419503      3.650778      6.461932
  C      -8.989337      4.489842      7.500786
  C      -9.805384      5.524849      7.950861
  C     -11.049367      5.753053      7.360286
  C     -11.461007      4.914343      6.323652
  Br    -13.153330      5.240831      5.491417
  C     -10.673373      3.863391      5.871904
  H      -1.797897     -1.004810      4.827021
  H      -4.204223     -2.962096      1.963739
  H      -3.876184     -5.356499      2.604689
  H      -3.621932     -5.983928      4.997957
  H      -3.950535     -1.828124      6.108579
  H      -5.713296      4.463286      3.967558
  H      -9.011068      7.790132      4.358695
  H     -10.309530      9.158880      6.015180
  H      -9.374751      9.565416      8.292892
  H      -5.861926      7.276684      7.234544
  H      -6.509976      1.898617      4.557635
  H      -8.009599      4.317558      7.942893
  H      -9.470197      6.178359      8.757293
  H     -11.683162      6.574167      7.692809
  H     -10.995292      3.205798      5.064579
  N      -1.764327      2.989848      3.134387
  H      -1.994944      3.919199      2.769934
  H      -1.796494      2.347714      2.337231
  H      -0.792244      3.020718      3.451420
  N      -4.469185      2.448453      2.908184
  N      -4.919308      2.536544      1.878222
77
Coordinates from ORCA-job orca E -13894.448110662601
  N      -1.935216      1.110852      5.257738
  Mo     -3.429855      2.427991      4.642268
  N      -5.002520      2.170019      5.951794
  C      -4.768312      2.480016      7.368505
  C      -3.286453      2.387035      7.667812
  N      -2.518979      3.143884      6.639856
  C      -1.068569      2.815097      6.659596
  C      -0.842916      1.386296      6.159665
  C      -2.693652      4.619030      6.816953
  C      -2.751373      5.271666      5.452239
  N      -3.742097      4.530170      4.675201
  H       0.140589      1.317500      5.664836
  H      -0.842986      0.659653      6.988202
  H      -0.574518      3.532562      5.990790
  H      -0.653551      2.959646      7.671589
  H      -3.037717      6.329226      5.543373
  H      -1.774014      5.220094      4.945432
  H      -3.649359      4.795605      7.322879
  H      -1.890604      5.020261      7.454948
  H      -5.325236      1.782418      8.013672
  H      -5.173276      3.480654      7.599779
  H      -2.959389      1.339828      7.622180
  H      -3.060246      2.775649      8.676505
  C      -2.351862     -0.043763      4.782541
  N      -3.532058      0.166042      4.178356
  C      -4.340599     -0.797666      3.621314
  O      -5.259984     -0.520248      2.854348
  C      -4.093864     -2.229548      4.025118
  C      -4.126578     -3.229245      3.046282
  C      -3.954585     -4.565226      3.405631
  C      -3.776890     -4.926648      4.743066
  C      -3.770047     -3.922731      5.708508
  Br     -3.558650     -4.395647      7.545930
  C      -3.916802     -2.578988      5.370092
  C      -4.959909      5.073002      4.528795
  N      -5.351251      6.199132      5.084464
  C      -6.603933      6.645527      4.676973
  O      -7.108124      6.417317      3.570050
  C      -7.340569      7.469085      5.694422
  C      -8.591024      8.004880      5.356787
  C      -9.312621      8.744697      6.291118
  C      -8.804343      8.955167      7.576903
  C      -7.564146      8.406636      7.899684
  Br     -6.873039      8.650869      9.672900
  C      -6.820779      7.673125      6.981166
  C      -6.299697      2.188851      5.578444
  N      -7.256183      2.575556      6.386414
  C      -8.555203      2.535839      5.895770
  O      -8.989694      1.702615      5.091420
  C      -9.427907      3.626914      6.446016
  C      -9.001427      4.467779      7.482572
  C      -9.826302      5.491491      7.937852
  C     -11.076953      5.706807      7.354786
  C     -11.485768      4.865126      6.321494
  Br    -13.188869      5.170837      5.501597
  C     -10.688940      3.824609      5.865144
  H      -1.807750     -0.997475      4.830248
  H      -4.296141     -2.947475      2.007564
  H      -3.966808     -5.343702      2.642409
  H      -3.654538     -5.971458      5.028964
  H      -3.928233     -1.812476      6.143962
  H      -5.672442      4.491883      3.926530
  H      -8.980348      7.820238      4.355686
  H     -10.287317      9.158792      6.027625
  H      -9.366457      9.526400      8.316250
  H      -5.850877      7.252390      7.239426
  H      -6.504026      1.918212      4.532841
  H      -8.017573      4.305866      7.919567
  H      -9.494600      6.145482      8.743514
  H     -11.717372      6.519372      7.692777
  H     -11.008104      3.164496      5.059896
  N      -1.752341      3.027501      3.132540
  H      -1.988984      3.953932      2.763214
  H      -1.767135      2.383453      2.335149
  H      -0.780751      3.071873      3.454009
  N      -4.433480      2.442023      2.884839
  N      -4.859460      2.525921      1.844221
77
Coordinates from ORCA-job orca E -13894.448427675796
  N      -1.921121      1.122604      5.227658
  Mo     -3.422589      2.443862      4.629043
  N      -4.999161      2.185577      5.931128
  C      -4.766801      2.471914      7.352549
  C      -3.284185      2.373304      7.651517
  N      -2.514267      3.140952      6.631951
  C      -1.063426      2.814448      6.654365
  C      -0.830893      1.392583      6.135283
  C      -2.693759      4.614059      6.821540
  C      -2.738706      5.280423      5.461962
  N      -3.719386      4.547924      4.664309
  H       0.154517      1.332388      5.643342
  H      -0.831278      0.656695      6.955451
  H      -0.567236      3.542662      5.998730
  H      -0.653337      2.946669      7.670080
  H      -3.025681      6.337514      5.561778
  H      -1.755396      5.237114      4.965225
  H      -3.654586      4.783972      7.319735
  H      -1.898506      5.009843      7.472323
  H      -5.325018      1.762601      7.983998
  H      -5.172487      3.467171      7.604147
  H      -2.959273      1.326128      7.594058
  H      -3.056903      2.748827      8.664842
  C      -2.357479     -0.036767      4.778828
  N      -3.545213      0.174378      4.191898
  C      -4.375084     -0.786428      3.662381
  O      -5.312284     -0.505281      2.917615
  C      -4.125430     -2.218492      4.060761
  C      -4.181921     -3.216045      3.080227
  C      -4.005054     -4.552186      3.433090
  C      -3.799454     -4.915953      4.766958
  C      -3.770797     -3.914400      5.734840
  Br     -3.523586     -4.390550      7.568775
  C      -3.921703     -2.570487      5.402112
  C      -4.937391      5.090554      4.512859
  N      -5.336080      6.206645      5.079926
  C      -6.583373      6.662953      4.669602
  O      -7.078545      6.455121      3.555664
  C      -7.323886      7.470202      5.696048
  C      -8.575682      8.006869      5.365138
  C      -9.298132      8.735492      6.307285
  C      -8.789729      8.934130      7.594256
  C      -7.548349      8.384602      7.910299
  Br     -6.855319      8.612846      9.683819
  C      -6.804208      7.661694      6.984065
  C      -6.295721      2.204318      5.556045
  N      -7.255576      2.572731      6.366960
  C      -8.553271      2.528234      5.875170
  O      -8.978305      1.699645      5.063249
  C      -9.436200      3.608769      6.431391
  C      -9.008584      4.463467      7.456856
  C      -9.840391      5.482515      7.911045
  C     -11.101027      5.675970      7.340484
  C     -11.512278      4.818644      6.320099
  Br    -13.231967      5.089809      5.521148
  C     -10.706580      3.785174      5.863007
  H      -1.816154     -0.991916      4.833116
  H      -4.372834     -2.932018      2.045293
  H      -4.034797     -5.328985      2.668159
  H      -3.673440     -5.960848      5.048252
  H      -3.915515     -1.806403      6.178893
  H      -5.638340      4.513031      3.892817
  H      -8.966412      7.832007      4.362788
  H     -10.274247      9.149755      6.048685
  H      -9.351901      9.497337      8.339124
  H      -5.833389      7.240141      7.238116
  H      -6.499312      1.943440      4.507311
  H      -8.017669      4.318505      7.884572
  H      -9.506076      6.149570      8.706479
  H     -11.747112      6.484471      7.678592
  H     -11.026383      3.114837      5.065856
  N      -1.739777      3.068046      3.137685
  H      -1.985088      3.990511      2.764020
  H      -1.733185      2.425011      2.339525
  H      -0.771868      3.127380      3.467412
  N      -4.402957      2.434433      2.864735
  N      -4.809051      2.516882      1.814656
77
Coordinates from ORCA-job orca E -13894.448698525744
  N      -1.907932      1.130338      5.193279
  Mo     -3.421143      2.455566      4.615036
  N      -4.995878      2.190588      5.914012
  C      -4.763099      2.455514      7.339374
  C      -3.278836      2.353999      7.635222
  N      -2.510113      3.133512      6.621936
  C      -1.058759      2.809790      6.643954
  C      -0.819668      1.394992      6.106171
  C      -2.695622      4.603808      6.827328
  C      -2.738344      5.285511      5.474312
  N      -3.709648      4.559912      4.659574
  H       0.167100      1.342082      5.616830
  H      -0.820730      0.651290      6.918952
  H      -0.563409      3.548881      5.999638
  H      -0.651262      2.930264      7.661996
  H      -3.029112      6.340446      5.583917
  H      -1.751269      5.252644      4.984070
  H      -3.658382      4.764274      7.325288
  H      -1.902975      4.994932      7.484590
  H      -5.318452      1.734485      7.960136
  H      -5.170510      3.445266      7.608686
  H      -2.955451      1.307182      7.564636
  H      -3.049010      2.717491      8.652303
  C      -2.362571     -0.032289      4.768188
  N      -3.556115      0.178969      4.197009
  C      -4.401437     -0.781881      3.690862
  O      -5.351252     -0.500785      2.959567
  C      -4.148103     -2.213161      4.091108
  C      -4.235029     -3.216480      3.116602
  C      -4.051614     -4.552042      3.471048
  C      -3.807564     -4.909424      4.800643
  C      -3.748514     -3.902370      5.762610
  Br     -3.446311     -4.369085      7.590923
  C      -3.906336     -2.559238      5.427771
  C      -4.927265      5.102913      4.499705
  N      -5.332072      6.211036      5.076586
  C      -6.570229      6.683708      4.660459
  O      -7.054758      6.502720      3.537087
  C      -7.313838      7.478002      5.695986
  C      -8.555372      8.035236      5.364559
  C      -9.278395      8.754785      6.312997
  C      -8.781347      8.923190      7.607843
  C      -7.550048      8.352930      7.925182
  Br     -6.871709      8.540166      9.707788
  C      -6.805666      7.639356      6.992060
  C      -6.292214      2.210274      5.536737
  N      -7.254943      2.566458      6.348607
  C      -8.551244      2.524742      5.853228
  O      -8.972518      1.701495      5.034630
  C      -9.440722      3.599705      6.414604
  C      -9.016313      4.454537      7.441119
  C      -9.854368      5.468712      7.898860
  C     -11.118223      5.654143      7.333279
  C     -11.527024      4.795864      6.312529
  Br    -13.254818      5.050751      5.524580
  C     -10.713805      3.769430      5.849718
  H      -1.822797     -0.988282      4.827377
  H      -4.454649     -2.936505      2.085766
  H      -4.104729     -5.333135      2.710435
  H      -3.675414     -5.953714      5.083429
  H      -3.875115     -1.791384      6.201376
  H      -5.617708      4.530116      3.863189
  H      -8.938346      7.883969      4.356125
  H     -10.246367      9.185225      6.053130
  H      -9.344091      9.479333      8.357232
  H      -5.843144      7.201295      7.247487
  H      -6.492207      1.955957      4.485196
  H      -8.023681      4.314797      7.866294
  H      -9.521032      6.137302      8.693467
  H     -11.769608      6.458071      7.675151
  H     -11.030757      3.100656      5.050286
  N      -1.733884      3.112045      3.145796
  H      -1.990766      4.030699      2.770382
  H      -1.702892      2.472962      2.344749
  H      -0.771306      3.187602      3.487729
  N      -4.385552      2.425813      2.847613
  N      -4.785303      2.504638      1.795079
77
Coordinates from ORCA-job orca E -13894.448918659120
  N      -1.890516      1.138455      5.165713
  Mo     -3.413571      2.467916      4.603693
  N      -4.989045      2.202841      5.897022
  C      -4.758259      2.448457      7.325955
  C      -3.273078      2.342780      7.622484
  N      -2.502822      3.130106      6.615490
  C      -1.051093      2.807473      6.637963
  C      -0.805726      1.398768      6.085151
  C      -2.691326      4.598309      6.833225
  C      -2.731127      5.292911      5.485089
  N      -3.694415      4.572409      4.657183
  H       0.182977      1.353109      5.598421
  H      -0.807498      0.648241      6.891969
  H      -0.556535      3.555118      6.002638
  H      -0.646045      2.917683      7.658139
  H      -3.025013      6.346138      5.600896
  H      -1.740536      5.265134      5.000727
  H      -3.655797      4.752338      7.331191
  H      -1.898994      4.985086      7.494458
  H      -5.312542      1.718045      7.936770
  H      -5.166442      3.434392      7.606619
  H      -2.952419      1.295886      7.542187
  H      -3.043592      2.697403      8.642496
  C      -2.362082     -0.026650      4.762902
  N      -3.559786      0.184512      4.204334
  C      -4.419617     -0.774237      3.717794
  O      -5.377220     -0.488142      2.999410
  C      -4.171183     -2.206062      4.117083
  C      -4.287132     -3.208939      3.145475
  C      -4.107005     -4.545127      3.497114
  C      -3.838260     -4.904146      4.822091
  C      -3.752078     -3.897960      5.782374
  Br     -3.417750     -4.366493      7.606318
  C      -3.906305     -2.554312      5.449482
  C      -4.910749      5.115914      4.487690
  N      -5.321814      6.218490      5.070841
  C      -6.554894      6.696137      4.649969
  O      -7.032608      6.528148      3.522621
  C      -7.305269      7.479610      5.689627
  C      -8.545129      8.040637      5.358044
  C      -9.274007      8.747546      6.310713
  C      -8.784154      8.899795      7.610369
  C      -7.554158      8.326001      7.928247
  Br     -6.886626      8.490500      9.716191
  C      -6.804991      7.624817      6.990818
  C      -6.284249      2.222662      5.516834
  N      -7.248084      2.568338      6.330435
  C      -8.544544      2.527375      5.834609
  O      -8.965048      1.706740      5.014641
  C      -9.439058      3.596041      6.400626
  C      -9.015140      4.455448      7.424645
  C      -9.862181      5.459118      7.891447
  C     -11.133957      5.627371      7.339207
  C     -11.542025      4.764518      6.320701
  Br    -13.282692      4.992704      5.553857
  C     -10.718924      3.750278      5.846927
  H      -1.826718     -0.985052      4.829119
  H      -4.525682     -2.926826      2.119331
  H      -4.182423     -5.325210      2.738032
  H      -3.708677     -5.948845      5.103038
  H      -3.854902     -1.787777      6.222958
  H      -5.594591      4.548091      3.839487
  H      -8.922710      7.901775      4.345417
  H     -10.240653      9.181211      6.050661
  H      -9.351589      9.446038      8.362887
  H      -5.844039      7.182736      7.246485
  H      -6.478416      1.976899      4.463259
  H      -8.016741      4.327703      7.840761
  H      -9.528183      6.132240      8.682784
  H     -11.793698      6.421518      7.688785
  H     -11.035288      3.078470      5.049063
  N      -1.716888      3.149992      3.157313
  H      -1.987114      4.062740      2.777541
  H      -1.660340      2.512484      2.356490
  H      -0.762234      3.243884      3.516048
  N      -4.361334      2.426601      2.829695
  N      -4.759227      2.504294      1.774930
77
Coordinates from ORCA-job orca E -13894.449095846274
  N      -1.876338      1.142071      5.136939
  Mo     -3.410512      2.475307      4.593888
  N      -4.983271      2.204014      5.885795
  C      -4.750600      2.435225      7.317229
  C      -3.264541      2.327099      7.611067
  N      -2.495967      3.122109      6.608996
  C      -1.043896      2.801101      6.626947
  C      -0.795050      1.397939      6.061806
  C      -2.685505      4.588338      6.839809
  C      -2.731521      5.295739      5.498650
  N      -3.690368      4.578346      4.662914
  H       0.194633      1.359887      5.576362
  H      -0.796114      0.641073      6.862573
  H      -0.551858      3.555553      5.997711
  H      -0.637703      2.902212      7.647483
  H      -3.030485      6.346042      5.623193
  H      -1.740628      5.275212      5.014945
  H      -3.647476      4.735905      7.343997
  H      -1.889362      4.971387      7.498709
  H      -5.301519      1.697206      7.921841
  H      -5.159186      3.418694      7.606374
  H      -2.945098      1.280482      7.520729
  H      -3.034156      2.673982      8.633654
  C      -2.361775     -0.023836      4.752845
  N      -3.561918      0.186467      4.204337
  C      -4.430282     -0.771990      3.730479
  O      -5.391566     -0.483933      3.018820
  C      -4.187265     -2.203134      4.136124
  C      -4.332014     -3.211379      3.173151
  C      -4.152418     -4.546992      3.528142
  C      -3.854750     -4.900604      4.848292
  C      -3.740119     -3.889293      5.800689
  Br     -3.363402     -4.349865      7.618145
  C      -3.894357     -2.546301      5.464008
  C      -4.904030      5.124294      4.482953
  N      -5.317394      6.225674      5.068070
  C      -6.545480      6.708925      4.641562
  O      -7.015946      6.552974      3.509467
  C      -7.302525      7.485255      5.683062
  C      -8.535370      8.058635      5.346144
  C      -9.270379      8.755835      6.301343
  C      -8.793404      8.885708      7.608708
  C      -7.570079      8.299883      7.931977
  Br     -6.922074      8.431923      9.729772
  C      -6.815593      7.608588      6.992098
  C      -6.278524      2.226625      5.504185
  N      -7.242812      2.571394      6.318089
  C      -8.539004      2.535134      5.818092
  O      -8.959377      1.717684      4.994907
  C      -9.435398      3.600307      6.387012
  C      -9.015978      4.454205      7.417781
  C      -9.870678      5.446819      7.895851
  C     -11.144377      5.609730      7.348124
  C     -11.546695      4.754157      6.320846
  Br    -13.289729      4.975995      5.559662
  C     -10.716161      3.750929      5.835384
  H      -1.831902     -0.985185      4.824779
  H      -4.591414     -2.932410      2.151084
  H      -4.250277     -5.330739      2.774855
  H      -3.724021     -5.944620      5.131820
  H      -3.820810     -1.776162      6.232404
  H      -5.584850      4.562370      3.826814
  H      -8.902457      7.937311      4.327078
  H     -10.231459      9.199784      6.037450
  H      -9.366339      9.423843      8.363208
  H      -5.860210      7.156088      7.251254
  H      -6.466954      1.987286      4.447367
  H      -8.016486      4.329368      7.831793
  H      -9.540590      6.114207      8.693297
  H     -11.811826      6.393201      7.707386
  H     -11.028811      3.083977      5.031968
  N      -1.706451      3.184739      3.168100
  H      -1.989484      4.093118      2.787852
  H      -1.627317      2.550719      2.367103
  H      -0.760792      3.294257      3.543751
  N      -4.348676      2.430358      2.816951
  N      -4.755067      2.506350      1.764951
77
Coordinates from ORCA-job orca E -13894.449206474559
  N      -1.861995      1.147325      5.114132
  Mo     -3.402773      2.483217      4.586500
  N      -4.975079      2.208494      5.875631
  C      -4.742326      2.427630      7.309013
  C      -3.256480      2.316259      7.602075
  N      -2.488214      3.117443      6.606054
  C      -1.035762      2.798596      6.619739
  C      -0.783852      1.400353      6.043856
  C      -2.678398      4.582218      6.846738
  C      -2.724971      5.299588      5.511021
  N      -3.680548      4.585202      4.668356
  H       0.206635      1.372002      5.558764
  H      -0.781813      0.636542      6.837861
  H      -0.545355      3.558559      5.996126
  H      -0.628234      2.891760      7.640684
  H      -3.028076      6.347569      5.643181
  H      -1.733361      5.284679      5.028626
  H      -3.640150      4.725666      7.352976
  H      -1.881308      4.962210      7.506725
  H      -5.292953      1.684137      7.907081
  H      -5.150503      3.409266      7.604791
  H      -2.937228      1.270172      7.504186
  H      -3.027215      2.656156      8.627376
  C      -2.358944     -0.019522      4.747024
  N      -3.561421      0.190546      4.205982
  C      -4.437836     -0.765674      3.741422
  O      -5.400746     -0.474064      3.034046
  C      -4.202473     -2.196848      4.150697
  C      -4.371821     -3.206389      3.194007
  C      -4.200487     -4.542598      3.550734
  C      -3.885559     -4.895675      4.866769
  C      -3.746165     -3.882864      5.813512
  Br     -3.345293     -4.342574      7.626047
  C      -3.893049     -2.539381      5.474977
  C      -4.891414      5.133993      4.481586
  N      -5.306580      6.234698      5.068023
  C      -6.534399      6.716020      4.637979
  O      -6.999636      6.562844      3.503201
  C      -7.299918      7.485884      5.678117
  C      -8.532050      8.057803      5.335342
  C      -9.275681      8.746600      6.289878
  C      -8.807864      8.869497      7.601573
  C      -7.585134      8.285446      7.930272
  Br     -6.950953      8.406372      9.734235
  C      -6.822314      7.602299      6.991594
  C      -6.270088      2.233804      5.492938
  N      -7.234733      2.577352      6.307371
  C      -8.531228      2.539470      5.806047
  O      -8.949534      1.721765      4.981875
  C      -9.430134      3.599248      6.378247
  C      -9.013774      4.450600      7.412222
  C      -9.874751      5.432658      7.900182
  C     -11.151491      5.589069      7.358056
  C     -11.549600      4.738000      6.325443
  Br    -13.294958      4.954470      5.569418
  C     -10.713354      3.744103      5.831105
  H      -1.835988     -0.984263      4.826540
  H      -4.644619     -2.927403      2.175803
  H      -4.319179     -5.327068      2.802143
  H      -3.760570     -5.940162      5.151918
  H      -3.801921     -1.768401      6.239926
  H      -5.571684      4.577754      3.820199
  H      -8.891125      7.942338      4.312518
  H     -10.236039      9.189857      6.021975
  H      -9.387954      9.400817      8.355509
  H      -5.867412      7.150777      7.254374
  H      -6.454480      2.001381      4.434433
  H      -8.012170      4.330663      7.822388
  H      -9.548165      6.096073      8.702048
  H     -11.825440      6.362801      7.725819
  H     -11.023618      3.078710      5.025661
  N      -1.692833      3.208595      3.172337
  H      -1.989817      4.110220      2.786867
  H      -1.593722      2.571432      2.376246
  H      -0.755121      3.336741      3.561483
  N      -4.332301      2.440942      2.806515
  N      -4.746090      2.518793      1.756884
77
Coordinates from ORCA-job orca E -13894.449289498014
  N      -1.851742      1.147661      5.097191
  Mo     -3.397655      2.486293      4.583350
  N      -4.968381      2.204274      5.874284
  C      -4.732202      2.417250      7.308084
  C      -3.246262      2.303034      7.597677
  N      -2.479840      3.109676      6.605644
  C      -1.027505      2.791738      6.613806
  C      -0.776050      1.396727      6.030932
  C      -2.669879      4.573370      6.855020
  C      -2.724066      5.299195      5.525071
  N      -3.679474      4.586209      4.680022
  H       0.215110      1.374313      5.546775
  H      -0.772824      0.627584      6.819551
  H      -0.537760      3.554781      5.993745
  H      -0.617209      2.879269      7.634271
  H      -3.032894      6.344382      5.666528
  H      -1.733955      5.293635      5.039663
  H      -3.628560      4.713329      7.367797
  H      -1.869543      4.950667      7.512551
  H      -5.282698      1.671298      7.903204
  H      -5.138549      3.398098      7.609471
  H      -2.926712      1.257538      7.493454
  H      -3.015986      2.636495      8.625049
  C      -2.356289     -0.018651      4.741016
  N      -3.559499      0.191681      4.203895
  C      -4.438507     -0.763047      3.740472
  O      -5.399014     -0.469102      3.032526
  C      -4.211115     -2.193691      4.154923
  C      -4.396207     -3.204771      3.202545
  C      -4.229635     -4.540852      3.560527
  C      -3.902911     -4.892330      4.874029
  C      -3.748052     -3.877880      5.816945
  Br     -3.329459     -4.335602      7.625884
  C      -3.890943     -2.534541      5.477121
  C      -4.887705      5.137649      4.487380
  N      -5.303455      6.240500      5.069772
  C      -6.530527      6.719188      4.633304
  O      -6.988117      6.564326      3.495382
  C      -7.304574      7.486907      5.667873
  C      -8.535736      8.056152      5.316060
  C      -9.287783      8.742276      6.266245
  C      -8.829618      8.864936      7.581524
  C      -7.608001      8.283632      7.918559
  Br     -6.987634      8.402835      9.728031
  C      -6.836453      7.602991      6.984880
  C      -6.263387      2.236600      5.492597
  N      -7.226814      2.585612      6.306940
  C      -8.523121      2.548586      5.803310
  O      -8.938409      1.733914      4.974309
  C      -9.423344      3.603270      6.380304
  C      -9.010564      4.447415      7.421319
  C      -9.874332      5.422661      7.916834
  C     -11.150722      5.581073      7.373939
  C     -11.544365      4.738768      6.332606
  Br    -13.287083      4.962017      5.572721
  C     -10.706032      3.750317      5.832209
  H      -1.838188     -0.985442      4.828180
  H      -4.676833     -2.926416      2.186235
  H      -4.360911     -5.326458      2.814766
  H      -3.780309     -5.936509      5.160273
  H      -3.788641     -1.762627      6.239735
  H      -5.567520      4.583433      3.823975
  H      -8.887135      7.940912      4.290430
  H     -10.247435      9.183452      5.991842
  H      -9.416600      9.393904      8.332032
  H      -5.882271      7.153580      7.254048
  H      -6.448457      2.007026      4.433415
  H      -8.009306      4.326670      7.831936
  H      -9.551829      6.078615      8.726419
  H     -11.827875      6.348459      7.748472
  H     -11.013784      3.089746      5.022003
  N      -1.686038      3.226502      3.176608
  H      -1.991675      4.124270      2.789345
  H      -1.572415      2.588439      2.383792
  H      -0.754569      3.366573      3.575598
  N      -4.326509      2.449110      2.805209
  N      -4.751240      2.529697      1.759568
77
Coordinates from ORCA-job orca E -13894.449360489534
  N      -1.841764      1.151057      5.082026
  Mo     -3.389728      2.491367      4.580392
  N      -4.960593      2.203128      5.869493
  C      -4.724388      2.406429      7.304696
  C      -3.238907      2.289577      7.593299
  N      -2.473272      3.103315      6.607376
  C      -1.020863      2.787621      6.611558
  C      -0.767184      1.397159      6.018549
  C      -2.664860      4.565490      6.864913
  C      -2.718346      5.299452      5.539391
  N      -3.672235      4.590025      4.688968
  H       0.224026      1.383000      5.534195
  H      -0.760502      0.621259      6.800224
  H      -0.532006      3.555504      5.996935
  H      -0.608796      2.868671      7.632047
  H      -3.030680      6.342751      5.688647
  H      -1.728133      5.300882      5.054133
  H      -3.623835      4.702292      7.377950
  H      -1.865923      4.939448      7.526030
  H      -5.276631      1.656952      7.893693
  H      -5.129825      3.385071      7.614117
  H      -2.918139      1.245067      7.482630
  H      -3.009353      2.615086      8.623521
  C      -2.353690     -0.015653      4.736088
  N      -3.558434      0.196170      4.202777
  C      -4.441776     -0.755985      3.742055
  O      -5.401340     -0.459690      3.033115
  C      -4.220043     -2.186778      4.158868
  C      -4.417246     -3.198631      3.209852
  C      -4.258738     -4.535275      3.569958
  C      -3.926862     -4.886150      4.882335
  C      -3.759070     -3.870582      5.821709
  Br     -3.332835     -4.327578      7.629146
  C      -3.894588     -2.526818      5.479884
  C      -4.878338      5.143821      4.492651
  N      -5.296522      6.246243      5.074403
  C      -6.522918      6.722342      4.631063
  O      -6.971837      6.566219      3.489402
  C      -7.306302      7.486188      5.660693
  C      -8.539309      8.046885      5.301228
  C      -9.300877      8.729695      6.246583
  C      -8.850595      8.857739      7.563965
  C      -7.627124      8.285161      7.908039
  Br     -7.017516      8.411153      9.721224
  C      -6.845681      7.607380      6.979752
  C      -6.255501      2.241315      5.488601
  N      -7.218473      2.589556      6.304399
  C      -8.515089      2.550490      5.802080
  O      -8.927882      1.737049      4.970419
  C      -9.417238      3.600400      6.384267
  C      -9.005130      4.442712      7.426613
  C      -9.869940      5.414467      7.926188
  C     -11.147570      5.572232      7.385206
  C     -11.540524      4.732133      6.342103
  Br    -13.284266      4.955871      5.583797
  C     -10.701489      3.746327      5.838905
  H      -1.840593     -0.984267      4.831802
  H      -4.702201     -2.920699      2.194767
  H      -4.400816     -5.321581      2.827125
  H      -3.810344     -5.930720      5.170662
  H      -3.783518     -1.754114      6.240306
  H      -5.556103      4.592275      3.824881
  H      -8.884292      7.927502      4.274110
  H     -10.262042      9.163781      5.966394
  H      -9.444954      9.384071      8.310714
  H      -5.890135      7.164758      7.254710
  H      -6.442085      2.017999      4.428148
  H      -8.002970      4.323312      7.835259
  H      -9.549024      6.068226      8.738116
  H     -11.825689      6.336901      7.763368
  H     -11.008882      3.086421      5.028204
  N      -1.678708      3.239488      3.173475
  H      -1.994332      4.131015      2.780071
  H      -1.553747      2.595970      2.387248
  H      -0.751640      3.394231      3.576681
  N      -4.317153      2.460927      2.803834
  N      -4.747676      2.548088      1.760977
77
Coordinates from ORCA-job orca E -13894.449429109631
  N      -1.833604      1.150685      5.073852
  Mo     -3.384206      2.491566      4.581528
  N      -4.954539      2.193717      5.872002
  C      -4.716097      2.391242      7.307607
  C      -3.230444      2.273374      7.593398
  N      -2.467126      3.094257      6.611636
  C      -1.014589      2.780430      6.612186
  C      -0.759618      1.393178      6.012410
  C      -2.661301      4.554701      6.877120
  C      -2.721799      5.295824      5.556261
  N      -3.675443      4.587765      4.704328
  H       0.231839      1.382378      5.528800
  H      -0.752296      0.612965      6.789689
  H      -0.526906      3.551783      6.000853
  H      -0.600312      2.857748      7.632231
  H      -3.039526      6.336610      5.713731
  H      -1.733187      5.307321      5.067732
  H      -3.618398      4.687139      7.394850
  H      -1.861386      4.926207      7.538354
  H      -5.268983      1.639905      7.893578
  H      -5.120494      3.367880      7.624225
  H      -2.908046      1.230054      7.476859
  H      -2.999604      2.591671      8.625547
  C      -2.348037     -0.015508      4.730800
  N      -3.552244      0.197308      4.197243
  C      -4.434066     -0.754023      3.731227
  O      -5.388118     -0.456591      3.015687
  C      -4.218564     -2.184729      4.150791
  C      -4.420642     -3.196710      3.202679
  C      -4.270021     -4.533623      3.564311
  C      -3.940647     -4.884253      4.877583
  C      -3.767744     -3.868458      5.815859
  Br     -3.344489     -4.325280      7.624400
  C      -3.895943     -2.524508      5.472624
  C      -4.880312      5.142201      4.503971
  N      -5.301245      6.245947      5.080745
  C      -6.525011      6.720373      4.626833
  O      -6.963785      6.559214      3.481619
  C      -7.316871      7.486456      5.647262
  C      -8.551456      8.036985      5.277366
  C      -9.321623      8.723077      6.213311
  C      -8.878500      8.865049      7.531500
  C      -7.653479      8.302519      7.885620
  Br     -7.053651      8.447270      9.700760
  C      -6.863216      7.620879      6.967196
  C      -6.249458      2.240633      5.493787
  N      -7.210095      2.591402      6.311509
  C      -8.506906      2.555260      5.810829
  O      -8.919939      1.747125      4.974249
  C      -9.408231      3.602718      6.399720
  C      -8.994837      4.439434      7.445959
  C      -9.856431      5.412927      7.947694
  C     -11.132731      5.577958      7.404862
  C     -11.527395      4.742702      6.358517
  Br    -13.269591      4.976129      5.597891
  C     -10.691746      3.755186      5.853678
  H      -1.836756     -0.984131      4.835046
  H      -4.703536     -2.918717      2.186966
  H      -4.416218     -5.320107      2.822327
  H      -3.830226     -5.928892      5.167475
  H      -3.782009     -1.751800      6.232658
  H      -5.554717      4.588795      3.834284
  H      -8.891008      7.906643      4.249878
  H     -10.284179      9.148485      5.924883
  H      -9.479211      9.394121      8.271052
  H      -5.906836      7.185818      7.250826
  H      -6.441386      2.020290      4.433836
  H      -7.993433      4.315356      7.855259
  H      -9.534991      6.062882      8.762820
  H     -11.807433      6.345012      7.784613
  H     -11.000252      3.099310      5.040115
  N      -1.677387      3.250248      3.174104
  H      -1.998741      4.138078      2.777062
  H      -1.543928      2.604184      2.391344
  H      -0.752843      3.414557      3.579911
  N      -4.318136      2.467560      2.810346
  N      -4.757268      2.561436      1.771335
77
Coordinates from ORCA-job orca E -13894.449486916355
  N      -1.825513      1.153291      5.060959
  Mo     -3.379193      2.494280      4.580907
  N      -4.949589      2.186258      5.868756
  C      -4.711690      2.370508      7.306286
  C      -3.225772      2.252359      7.590700
  N      -2.464599      3.083463      6.615800
  C      -1.011402      2.773402      6.613427
  C      -0.751421      1.392227      6.001087
  C      -2.663088      4.541127      6.891936
  C      -2.723374      5.292271      5.576033
  N      -3.674113      4.588603      4.717605
  H       0.239708      1.388484      5.516896
  H      -0.741126      0.605417      6.771749
  H      -0.526406      3.551560      6.008332
  H      -0.596147      2.843838      7.633617
  H      -3.044088      6.331160      5.740944
  H      -1.734240      5.310796      5.088357
  H      -3.621407      4.667435      7.408994
  H      -1.865676      4.908984      7.558298
  H      -5.264365      1.613336      7.884926
  H      -5.117309      3.343008      7.633714
  H      -2.901195      1.210681      7.465349
  H      -2.994715      2.561180      8.625674
  C      -2.344990     -0.013427      4.723581
  N      -3.549970      0.201039      4.192686
  C      -4.434235     -0.749062      3.728389
  O      -5.388309     -0.450282      3.013385
  C      -4.221786     -2.179875      4.149526
  C      -4.427249     -3.193355      3.202876
  C      -4.280289     -4.530097      3.566560
  C      -3.951453     -4.878783      4.880617
  C      -3.775068     -3.861519      5.817282
  Br     -3.351816     -4.315411      7.626628
  C      -3.899352     -2.517828      5.471856
  C      -4.877237      5.144460      4.511813
  N      -5.302165      6.246788      5.088330
  C      -6.521319      6.723072      4.623547
  O      -6.949688      6.561917      3.474201
  C      -7.321284      7.489622      5.637257
  C      -8.558376      8.029390      5.259754
  C      -9.337008      8.716117      6.188297
  C      -8.899506      8.870402      7.506968
  C      -7.671571      8.318918      7.868648
  Br     -7.079332      8.481045      9.684884
  C      -6.873219      7.635946      6.957824
  C      -6.244287      2.239916      5.491281
  N      -7.203982      2.586108      6.311917
  C      -8.501115      2.553873      5.814238
  O      -8.916888      1.749954      4.974967
  C      -9.400856      3.600869      6.408812
  C      -8.983263      4.436571      7.454228
  C      -9.841678      5.412274      7.957733
  C     -11.119095      5.579652      7.418134
  C     -11.518617      4.744265      6.373762
  Br    -13.263926      4.978355      5.619408
  C     -10.685832      3.755363      5.866627
  H      -1.836683     -0.982646      4.836413
  H      -4.709521     -2.916755      2.186415
  H      -4.428641     -5.317849      2.825622
  H      -3.844114     -5.923115      5.172220
  H      -3.782609     -1.743823      6.230668
  H      -5.546311      4.592203      3.835879
  H      -8.893140      7.889679      4.231990
  H     -10.301716      9.132317      5.893642
  H      -9.506274      9.400397      8.240956
  H      -5.915251      7.208775      7.248121
  H      -6.438965      2.027348      4.429913
  H      -7.980950      4.310482      7.860828
  H      -9.516994      6.062514      8.771398
  H     -11.790222      6.349390      7.799010
  H     -10.997324      3.100455      5.053304
  N      -1.677698      3.264454      3.171611
  H      -2.007213      4.146441      2.768518
  H      -1.536488      2.614943      2.393463
  H      -0.755671      3.441197      3.577295
  N      -4.316485      2.476539      2.812837
  N      -4.759834      2.579706      1.776530
77
Coordinates from ORCA-job orca E -13894.449542083106
  N      -1.815801      1.155616      5.048392
  Mo     -3.375838      2.495057      4.580910
  N      -4.945688      2.174808      5.867280
  C      -4.707054      2.345597      7.306302
  C      -3.220284      2.229154      7.588007
  N      -2.462483      3.071074      6.619292
  C      -1.008068      2.765889      6.614273
  C      -0.742251      1.390872      5.990440
  C      -2.666452      4.525494      6.907469
  C      -2.732247      5.287361      5.597969
  N      -3.679716      4.586420      4.734493
  H       0.248747      1.392979      5.506286
  H      -0.730065      0.598543      6.755540
  H      -0.526993      3.550969      6.014695
  H      -0.592221      2.830189      7.634619
  H      -3.057549      6.323455      5.771032
  H      -1.743507      5.314671      5.109780
  H      -3.624434      4.643416      7.426880
  H      -1.869643      4.890667      7.575790
  H      -5.256902      1.581499      7.878505
  H      -5.115206      3.313298      7.644321
  H      -2.893147      1.189556      7.453027
  H      -2.988016      2.529126      8.625146
  C      -2.337382     -0.011442      4.713681
  N      -3.541982      0.202986      4.183680
  C      -4.425850     -0.747884      3.718873
  O      -5.376844     -0.449476      2.998937
  C      -4.216736     -2.178296      4.143265
  C      -4.427322     -3.193488      3.199785
  C      -4.288367     -4.530037      3.568021
  C      -3.962325     -4.876589      4.883446
  C      -3.780056     -3.857613      5.816669
  Br     -3.361000     -4.308082      7.628091
  C      -3.896578     -2.514156      5.466686
  C      -4.881477      5.142791      4.522220
  N      -5.309986      6.244507      5.097283
  C      -6.523505      6.723872      4.621449
  O      -6.943000      6.562091      3.468980
  C      -7.329638      7.494793      5.627256
  C      -8.568635      8.024578      5.242030
  C      -9.353988      8.714797      6.162035
  C      -8.920731      8.883571      7.480404
  C      -7.690314      8.342479      7.850046
  Br     -7.104020      8.525186      9.666124
  C      -6.885989      7.655451      6.947769
  C      -6.240708      2.234758      5.491640
  N      -7.198897      2.576074      6.315890
  C      -8.496324      2.551385      5.820462
  O      -8.917616      1.752346      4.979221
  C      -9.391666      3.601051      6.418568
  C      -8.968570      4.435302      7.463335
  C      -9.822341      5.414986      7.967722
  C     -11.100097      5.586478      7.430621
  C     -11.505368      4.751710      6.387816
  Br    -13.252166      4.989840      5.638145
  C     -10.676818      3.760022      5.878582
  H      -1.830406     -0.980430      4.834586
  H      -4.708315     -2.918383      2.182684
  H      -4.441469     -5.319056      2.829992
  H      -3.862093     -5.920846      5.178768
  H      -3.776216     -1.738756      6.223290
  H      -5.545264      4.590498      3.841208
  H      -8.899605      7.874003      4.214475
  H     -10.320425      9.122437      5.861088
  H      -9.532259      9.416746      8.207999
  H      -5.926922      7.235335      7.244947
  H      -6.438242      2.029853      4.429380
  H      -7.965904      4.305271      7.868068
  H      -9.492868      6.065383      8.779563
  H     -11.766595      6.360012      7.811770
  H     -10.992022      3.107089      5.064857
  N      -1.681498      3.283467      3.174173
  H      -2.018228      4.160709      2.766646
  H      -1.531509      2.633509      2.397862
  H      -0.762000      3.471257      3.581082
  N      -4.320117      2.482356      2.816900
  N      -4.770515      2.592441      1.784478
77
Coordinates from ORCA-job orca E -13894.449598530697
  N      -1.807864      1.158980      5.030718
  Mo     -3.376589      2.495648      4.579818
  N      -4.945119      2.159423      5.863202
  C      -4.706532      2.312094      7.304190
  C      -3.218732      2.199338      7.583198
  N      -2.465593      3.054736      6.622416
  C      -1.009145      2.757187      6.614112
  C      -0.734921      1.390727      5.974723
  C      -2.676943      4.504974      6.925910
  C      -2.744817      5.280328      5.624120
  N      -3.687383      4.583969      4.752257
  H       0.255410      1.403135      5.489504
  H      -0.718001      0.590927      6.731938
  H      -0.533689      3.551655      6.022290
  H      -0.593388      2.812774      7.634916
  H      -3.073996      6.313439      5.806085
  H      -1.755163      5.315382      5.137944
  H      -3.636609      4.612026      7.444894
  H      -1.882505      4.867206      7.598919
  H      -5.251051      1.537410      7.867290
  H      -5.119656      3.273211      7.654920
  H      -2.887547      1.162662      7.436078
  H      -2.985949      2.489432      8.622970
  C      -2.331920     -0.008852      4.699825
  N      -3.537250      0.204738      4.172854
  C      -4.422551     -0.747720      3.713115
  O      -5.375848     -0.450431      2.996838
  C      -4.214078     -2.176947      4.142101
  C      -4.425655     -3.196080      3.202584
  C      -4.286541     -4.531098      3.575859
  C      -3.960267     -4.872271      4.892522
  C      -3.777306     -3.849539      5.822012
  Br     -3.357622     -4.291916      7.634892
  C      -3.893427     -2.507547      5.466724
  C      -4.886680      5.142377      4.531799
  N      -5.317775      6.243137      5.107287
  C      -6.525276      6.727512      4.622050
  O      -6.938582      6.566250      3.467318
  C      -7.334988      7.504391      5.621025
  C      -8.576098      8.025030      5.230329
  C      -9.365609      8.719565      6.143261
  C      -8.933506      8.902976      7.460299
  C      -7.700126      8.371884      7.835661
  Br     -7.115259      8.576109      9.649898
  C      -6.892720      7.679937      6.940459
  C      -6.240194      2.224525      5.487349
  N      -7.197782      2.558093      6.314857
  C      -8.495353      2.543634      5.820704
  O      -8.923490      1.749116      4.978586
  C      -9.383690      3.598680      6.421025
  C      -8.952049      4.432452      7.462987
  C      -9.799098      5.417873      7.968821
  C     -11.077996      5.594425      7.436929
  C     -11.491955      4.759595      6.397547
  Br    -13.240943      5.003907      5.655845
  C     -10.669717      3.763144      5.885507
  H      -1.826497     -0.977803      4.827525
  H      -4.706468     -2.924949      2.184255
  H      -4.439583     -5.323245      2.840618
  H      -3.860180     -5.915299      5.191360
  H      -3.771939     -1.728975      6.220268
  H      -5.545454      4.592834      3.843956
  H      -8.905296      7.863844      4.203554
  H     -10.334025      9.119349      5.838057
  H      -9.547942      9.439961      8.182584
  H      -5.932015      7.266675      7.242365
  H      -6.437428      2.030013      4.423058
  H      -7.948452      4.297665      7.863852
  H      -9.462146      6.068887      8.777020
  H     -11.738883      6.372697      7.818865
  H     -10.991096      3.111564      5.073034
  N      -1.690374      3.306644      3.176287
  H      -2.036709      4.178021      2.764109
  H      -1.530983      2.656473      2.401825
  H      -0.773774      3.507832      3.583691
  N      -4.325953      2.489221      2.817423
  N      -4.781253      2.607572      1.788010
77
Coordinates from ORCA-job orca E -13894.449655722949
  N      -1.799489      1.162658      5.009997
  Mo     -3.379111      2.495361      4.577164
  N      -4.946652      2.142633      5.857513
  C      -4.707291      2.275439      7.300083
  C      -3.218167      2.166864      7.575873
  N      -2.470211      3.036351      6.623480
  C      -1.011450      2.747829      6.612077
  C      -0.728302      1.390656      5.956990
  C      -2.689480      4.482081      6.943640
  C      -2.760691      5.271967      5.651028
  N      -3.698287      4.580031      4.770682
  H       0.261563      1.415242      5.471337
  H      -0.706131      0.582760      6.705488
  H      -0.541952      3.552003      6.028728
  H      -0.596628      2.794046      7.633600
  H      -3.094550      6.301525      5.843150
  H      -1.770303      5.315769      5.166962
  H      -3.650243      4.577146      7.462712
  H      -1.897009      4.841424      7.620347
  H      -5.245184      1.488681      7.852944
  H      -5.126160      3.229191      7.664303
  H      -2.882708      1.133431      7.415946
  H      -2.984918      2.447013      8.618199
  C      -2.324283     -0.005766      4.681902
  N      -3.530101      0.205663      4.157000
  C      -4.416111     -0.749700      3.703875
  O      -5.370327     -0.455864      2.987354
  C      -4.207471     -2.176596      4.140561
  C      -4.420136     -3.201407      3.207797
  C      -4.281958     -4.534177      3.589789
  C      -3.955903     -4.867498      4.908370
  C      -3.771550     -3.839117      5.831190
  Br     -3.352812     -4.269937      7.646723
  C      -3.886470     -2.499246      5.467016
  C      -4.894649      5.141208      4.542243
  N      -5.327100      6.241619      5.118198
  C      -6.529207      6.730776      4.625610
  O      -6.938203      6.570049      3.469349
  C      -7.340843      7.514417      5.618512
  C      -8.583253      8.028386      5.223521
  C      -9.375033      8.727909      6.130727
  C      -8.943291      8.923635      7.446214
  C      -7.707833      8.400171      7.826081
  Br     -7.122836      8.623143      9.638153
  C      -6.898978      7.702994      6.936519
  C      -6.242316      2.212301      5.482710
  N      -7.198875      2.537331      6.314257
  C      -8.496890      2.534566      5.820621
  O      -8.932837      1.742681      4.979730
  C      -9.375416      3.597986      6.419602
  C      -8.933692      4.433567      7.456234
  C      -9.773008      5.425106      7.962541
  C     -11.053782      5.605331      7.436995
  C     -11.477249      4.769327      6.402389
  Br    -13.227819      5.020238      5.668477
  C     -10.662432      3.767417      5.888879
  H      -1.820076     -0.974665      4.815493
  H      -4.701118     -2.936243      2.188048
  H      -4.436104     -5.330827      2.859929
  H      -3.857003     -5.908922      5.213594
  H      -3.763896     -1.716020      6.215388
  H      -5.550054      4.595379      3.848464
  H      -8.911446      7.858451      4.197788
  H     -10.344814      9.121954      5.822440
  H      -9.559500      9.464713      8.164083
  H      -5.936987      7.295080      7.241758
  H      -6.439024      2.030811      4.416121
  H      -7.928905      4.294696      7.852701
  H      -9.427506      6.077443      8.765917
  H     -11.709429      6.387168      7.819681
  H     -10.991388      3.115127      5.079897
  N      -1.701799      3.333472      3.180766
  H      -2.056743      4.200052      2.765873
  H      -1.532808      2.685224      2.406762
  H      -0.788451      3.546367      3.589542
  N      -4.334206      2.496296      2.816379
  N      -4.796311      2.620424      1.790991
77
Coordinates from ORCA-job orca E -13894.449711768164
  N      -1.792206      1.167520      4.985021
  Mo     -3.385476      2.494184      4.573841
  N      -4.949512      2.118702      5.852149
  C      -4.708730      2.231318      7.295916
  C      -3.218287      2.129744      7.567591
  N      -2.478043      3.015410      6.624161
  C      -1.016592      2.738833      6.608046
  C      -0.722962      1.392558      5.935114
  C      -2.707158      4.455923      6.962893
  C      -2.781397      5.261487      5.680606
  N      -3.713982      4.574516      4.791048
  H       0.265999      1.433609      5.448697
  H      -0.692420      0.575092      6.672581
  H      -0.554203      3.554060      6.034721
  H      -0.602212      2.774627      7.630115
  H      -3.121157      6.286569      5.884782
  H      -1.790474      5.316072      5.198856
  H      -3.669447      4.537547      7.481550
  H      -1.917461      4.812421      7.644460
  H      -5.238029      1.430928      7.837575
  H      -5.134834      3.176158      7.674955
  H      -2.876130      1.100681      7.394201
  H      -2.985093      2.399563      8.612693
  C      -2.316417     -0.001776      4.659715
  N      -3.523621      0.205965      4.137430
  C      -4.410084     -0.753354      3.693125
  O      -5.366967     -0.464812      2.978572
  C      -4.199640     -2.176615      4.140095
  C      -4.411467     -3.209003      3.216020
  C      -4.271263     -4.538411      3.609010
  C      -3.944379     -4.860809      4.929966
  C      -3.760913     -3.824814      5.844251
  Br     -3.342079     -4.240105      7.663066
  C      -3.877522     -2.488124      5.468907
  C      -4.907033      5.139141      4.555382
  N      -5.339674      6.240047      5.130869
  C      -6.538470      6.732074      4.633708
  O      -6.946924      6.567870      3.477753
  C      -7.348661      7.524769      5.620520
  C      -8.592557      8.033228      5.223060
  C      -9.382549      8.741260      6.125181
  C      -8.946991      8.951822      7.437188
  C      -7.709588      8.434603      7.819364
  Br     -7.118700      8.679193      9.626802
  C      -6.903098      7.728321      6.935178
  C      -6.245682      2.193257      5.477741
  N      -7.201814      2.511086      6.312104
  C      -8.499821      2.521430      5.816792
  O      -8.941706      1.733169      4.975776
  C      -9.367251      3.593857      6.414083
  C      -8.915077      4.429084      7.446294
  C      -9.743333      5.430654      7.951207
  C     -11.023625      5.621379      7.428616
  C     -11.457543      4.785811      6.398048
  Br    -13.206098      5.053680      5.666513
  C     -10.653803      3.773847      5.885922
  H      -1.812779     -0.970452      4.797312
  H      -4.693301     -2.952266      2.194461
  H      -4.424894     -5.341173      2.886028
  H      -3.844092     -5.899753      5.243393
  H      -3.755538     -1.698636      6.210568
  H      -5.560437      4.597631      3.856467
  H      -8.923293      7.852606      4.199764
  H     -10.353893      9.130535      5.815599
  H      -9.561892      9.499764      8.150933
  H      -5.939580      7.325051      7.241891
  H      -6.440497      2.024934      4.408580
  H      -7.910627      4.282168      7.840345
  H      -9.388881      6.082583      8.750826
  H     -11.671670      6.410499      7.810255
  H     -10.991177      3.122246      5.080124
  N      -1.717927      3.363177      3.184786
  H      -2.083463      4.224921      2.768823
  H      -1.538016      2.717085      2.411115
  H      -0.808109      3.589158      3.595191
  N      -4.345474      2.503852      2.814316
  N      -4.813890      2.633420      1.792394
77
Coordinates from ORCA-job orca E -13894.449771459600
  N      -1.786386      1.171755      4.956949
  Mo     -3.393847      2.491578      4.567930
  N      -4.955035      2.093762      5.844115
  C      -4.712184      2.185196      7.288625
  C      -3.220165      2.089593      7.556239
  N      -2.487872      2.991910      6.622557
  C      -1.024047      2.727852      6.601997
  C      -0.719589      1.393418      5.910661
  C      -2.727135      4.426768      6.980229
  C      -2.803672      5.248540      5.708844
  N      -3.732020      4.567081      4.810214
  H       0.268428      1.452858      5.424198
  H      -0.679682      0.565295      6.635672
  H      -0.568403      3.554301      6.039817
  H      -0.610404      2.752622      7.624662
  H      -3.149931      6.268845      5.926006
  H      -1.812394      5.315202      5.229370
  H      -3.690912      4.495201      7.497877
  H      -1.940653      4.779400      7.667405
  H      -5.234000      1.371361      7.817707
  H      -5.144704      3.120735      7.683431
  H      -2.871412      1.064972      7.369553
  H      -2.987173      2.348255      8.604218
  C      -2.308655      0.001910      4.632924
  N      -3.516921      0.205487      4.111387
  C      -4.403348     -0.758617      3.677845
  O      -5.361899     -0.478048      2.962490
  C      -4.190207     -2.176595      4.139568
  C      -4.395891     -3.219803      3.226539
  C      -4.250151     -4.544127      3.634436
  C      -3.924236     -4.850573      4.959378
  C      -3.747547     -3.803751      5.862758
  Br     -3.330536     -4.196854      7.686579
  C      -3.869253     -2.471925      5.472372
  C      -4.921709      5.135545      4.569686
  N      -5.354041      6.237014      5.145081
  C      -6.551299      6.730247      4.645755
  O      -6.960965      6.561252      3.490612
  C      -7.358309      7.532030      5.627888
  C      -8.601761      8.039800      5.228722
  C      -9.387624      8.757987      6.126753
  C      -8.948580      8.979401      7.435491
  C      -7.711542      8.463143      7.819251
  Br     -7.114426      8.724343      9.622339
  C      -6.908991      7.746587      6.939245
  C      -6.251867      2.174614      5.472201
  N      -7.206224      2.485692      6.310399
  C      -8.504676      2.509552      5.813714
  O      -8.953211      1.723044      4.974712
  C      -9.358849      3.593448      6.406679
  C      -8.895638      4.429250      7.433034
  C      -9.711095      5.442394      7.934006
  C     -10.990369      5.644537      7.412981
  C     -11.435232      4.808862      6.387404
  Br    -13.180742      5.094945      5.656080
  C     -10.644432      3.785281      5.879865
  H      -1.805654     -0.966790      4.773611
  H      -4.676542     -2.975437      2.201567
  H      -4.398356     -5.355643      2.919975
  H      -3.819220     -5.885544      5.283983
  H      -3.751698     -1.673463      6.205097
  H      -5.574958      4.598497      3.867171
  H      -8.935276      7.851298      4.208136
  H     -10.358764      9.146651      5.816329
  H      -9.560489      9.535450      8.145684
  H      -5.945473      7.344341      7.246586
  H      -6.446584      2.022388      4.401056
  H      -7.892388      4.272998      7.826347
  H      -9.347685      6.093941      8.729539
  H     -11.629998      6.441179      7.792133
  H     -10.991228      3.132797      5.079029
  N      -1.735868      3.391519      3.188277
  H      -2.110105      4.249846      2.773295
  H      -1.546209      2.748719      2.414343
  H      -0.829433      3.627479      3.600771
  N      -4.359014      2.513135      2.810709
  N      -4.835228      2.646661      1.792908
77
Coordinates from ORCA-job orca E -13894.449835124571
  N      -1.780583      1.178447      4.924166
  Mo     -3.405507      2.488335      4.562214
  N      -4.959317      2.058162      5.837474
  C      -4.713118      2.127853      7.282568
  C      -3.219402      2.042229      7.544347
  N      -2.499110      2.965163      6.621659
  C      -1.032786      2.717090      6.594089
  C      -0.715148      1.397444      5.880399
  C      -2.751451      4.392670      7.001076
  C      -2.832443      5.232634      5.742352
  N      -3.756572      4.557308      4.834122
  H       0.270846      1.479181      5.393125
  H      -0.662212      0.557145      6.590163
  H      -0.586134      3.557037      6.045134
  H      -0.617905      2.729574      7.616522
  H      -3.187269      6.246544      5.975120
  H      -1.841822      5.315526      5.264313
  H      -3.716599      4.445365      7.518014
  H      -1.969055      4.741094      7.695218
  H      -5.225396      1.299399      7.798332
  H      -5.153361      3.051839      7.695532
  H      -2.860931      1.023780      7.342375
  H      -2.986150      2.287735      8.595598
  C      -2.299330      0.007572      4.600110
  N      -3.509311      0.205613      4.079897
  C      -4.394730     -0.764403      3.657758
  O      -5.355024     -0.494014      2.940712
  C      -4.177797     -2.175720      4.137104
  C      -4.377238     -3.231878      3.238317
  C      -4.226818     -4.549896      3.665201
  C      -3.902542     -4.836782      4.995060
  C      -3.732600     -3.776936      5.884051
  Br     -3.318946     -4.143172      7.714441
  C      -3.858705     -2.451203      5.474604
  C      -4.943752      5.128648      4.590432
  N      -5.376056      6.230933      5.164461
  C      -6.573577      6.722722      4.664311
  O      -6.988671      6.541609      3.512945
  C      -7.372930      7.538828      5.639861
  C      -8.617224      8.045127      5.240899
  C      -9.394187      8.779541      6.133457
  C      -8.945587      9.019116      7.435541
  C      -7.707935      8.504239      7.818711
  Br     -7.096455      8.791351      9.612783
  C      -6.913855      7.771126      6.944480
  C      -6.256783      2.147437      5.468223
  N      -7.210016      2.454002      6.309170
  C      -8.507660      2.493497      5.808775
  O      -8.961078      1.711717      4.968635
  C      -9.348629      3.589115      6.397539
  C      -8.876352      4.422148      7.421386
  C      -9.676338      5.451246      7.914306
  C     -10.949930      5.672774      7.387180
  C     -11.404705      4.839061      6.364407
  Br    -13.141779      5.152928      5.623739
  C     -10.629719      3.799519      5.865935
  H      -1.795071     -0.960475      4.740740
  H      -4.656813     -3.002819      2.209573
  H      -4.369938     -5.371834      2.962119
  H      -3.793739     -5.866810      5.334490
  H      -3.746081     -1.641834      6.195857
  H      -5.596411      4.595098      3.884599
  H      -8.958846      7.842612      4.225665
  H     -10.366179      9.166940      5.823688
  H      -9.550444      9.588401      8.141089
  H      -5.949426      7.370428      7.251019
  H      -6.451530      2.010546      4.394594
  H      -7.877270      4.251541      7.819187
  H      -9.305381      6.100840      8.707883
  H     -11.577841      6.482213      7.759447
  H     -10.984358      3.149070      5.067195
  N      -1.759305      3.423385      3.191244
  H      -2.143672      4.279402      2.780898
  H      -1.560532      2.785773      2.415348
  H      -0.855979      3.668504      3.605413
  N      -4.376466      2.523237      2.809155
  N      -4.860616      2.660961      1.795450
77
Coordinates from ORCA-job orca E -13894.449906593016
  N      -1.774716      1.185866      4.887405
  Mo     -3.418852      2.483436      4.554247
  N      -4.964399      2.016956      5.827754
  C      -4.714391      2.063063      7.273079
  C      -3.218741      1.988087      7.528761
  N      -2.512029      2.934320      6.619478
  C      -1.043440      2.704096      6.584679
  C      -0.710306      1.402046      5.845866
  C      -2.779559      4.352644      7.022398
  C      -2.867269      5.212790      5.778052
  N      -3.786624      4.543987      4.859640
  H       0.273038      1.508014      5.358025
  H      -0.642576      0.548515      6.538499
  H      -0.607246      3.559188      6.050988
  H      -0.626464      2.703277      7.606469
  H      -3.232790      6.218942      6.028060
  H      -1.878137      5.315680      5.300907
  H      -3.745754      4.387678      7.538567
  H      -2.002063      4.695936      7.724405
  H      -5.217745      1.220205      7.774221
  H      -5.162080      2.974159      7.705531
  H      -2.849504      0.977032      7.309467
  H      -2.984786      2.217745      8.583445
  C      -2.288324      0.013802      4.560810
  N      -3.499397      0.205510      4.040356
  C      -4.382718     -0.771674      3.630499
  O      -5.343220     -0.514063      2.909105
  C      -4.162508     -2.174463      4.132782
  C      -4.352071     -3.247343      3.251979
  C      -4.195650     -4.556703      3.703054
  C      -3.875632     -4.817862      5.039465
  C      -3.716712     -3.741380      5.910267
  Br     -3.308622     -4.072435      7.748866
  C      -3.848421     -2.424074      5.476564
  C      -4.972239      5.116832      4.614322
  N      -5.405849      6.218960      5.188021
  C      -6.603827      6.709170      4.686708
  O      -7.025130      6.514522      3.539532
  C      -7.393590      7.542578      5.655020
  C      -8.635358      8.053402      5.254498
  C      -9.401711      8.807638      6.139616
  C      -8.945774      9.062147      7.435878
  C      -7.711028      8.542177      7.820636
  Br     -7.087841      8.851277      9.606566
  C      -6.926605      7.789771      6.953535
  C      -6.262423      2.117820      5.463302
  N      -7.212808      2.421374      6.307953
  C      -8.509142      2.479907      5.804356
  O      -8.970301      1.704432      4.963227
  C      -9.334108      3.589850      6.388964
  C      -8.852473      4.416423      7.413158
  C      -9.634386      5.463192      7.897162
  C     -10.899484      5.709261      7.360305
  C     -11.364399      4.881195      6.337647
  Br    -13.089884      5.228665      5.583503
  C     -10.607983      3.824337      5.848998
  H      -1.781287     -0.953153      4.699450
  H      -4.627833     -3.038373      2.217813
  H      -4.329737     -5.391992      3.013978
  H      -3.761547     -5.840845      5.397810
  H      -3.743338     -1.600654      6.183006
  H      -5.623482      4.585829      3.905112
  H      -8.983830      7.838691      4.244577
  H     -10.371563      9.198851      5.828489
  H      -9.542201      9.647416      8.135392
  H      -5.964113      7.385827      7.260955
  H      -6.459885      1.997821      4.388444
  H      -7.859645      4.227025      7.818360
  H      -9.255967      6.108484      8.690645
  H     -11.512620      6.533272      7.724610
  H     -10.970345      3.178720      5.049932
  N      -1.784697      3.455301      3.194586
  H      -2.178174      4.310555      2.791661
  H      -1.577646      2.825344      2.414723
  H      -0.884452      3.706647      3.611896
  N      -4.396023      2.534135      2.807130
  N      -4.889146      2.675786      1.797832
77
Coordinates from ORCA-job orca E -13894.449983953626
  N      -1.766265      1.196380      4.845324
  Mo     -3.431904      2.479209      4.544989
  N      -4.966974      1.968401      5.814957
  C      -4.712481      1.987873      7.260315
  C      -3.214952      1.925199      7.509220
  N      -2.524354      2.899191      6.617308
  C      -1.053681      2.689572      6.574354
  C      -0.702547      1.409235      5.806001
  C      -2.810078      4.305480      7.047463
  C      -2.908007      5.189605      5.820695
  N      -3.820520      4.528498      4.889450
  H       0.277342      1.541792      5.317800
  H      -0.618167      0.541308      6.478941
  H      -0.630203      3.562264      6.059066
  H      -0.633239      2.673178      7.594744
  H      -3.287145      6.185561      6.090859
  H      -1.921150      5.317842      5.344745
  H      -3.777172      4.319007      7.562775
  H      -2.038522      4.642954      7.758740
  H      -5.206422      1.130042      7.745190
  H      -5.167938      2.884226      7.714346
  H      -2.833236      0.923619      7.268211
  H      -2.979497      2.134661      8.567822
  C      -2.274598      0.022773      4.515041
  N      -3.486421      0.207648      3.994593
  C      -4.367562     -0.777211      3.597638
  O      -5.326776     -0.533389      2.869746
  C      -4.146523     -2.169917      4.127085
  C      -4.330404     -3.262097      3.269308
  C      -4.172220     -4.560943      3.749848
  C      -3.856420     -4.791809      5.093116
  C      -3.703903     -3.696098      5.940448
  Br     -3.300463     -3.985689      7.787585
  C      -3.837053     -2.389097      5.477199
  C      -5.004796      5.101752      4.640527
  N      -5.441947      6.202585      5.214148
  C      -6.638587      6.691840      4.708061
  O      -7.064451      6.482132      3.565267
  C      -7.419286      7.544944      5.666150
  C      -8.657618      8.060763      5.261319
  C      -9.415017      8.835273      6.136358
  C      -8.954066      9.104820      7.427620
  C      -7.723023      8.579311      7.816832
  Br     -7.092218      8.909577      9.595754
  C      -6.946838      7.807302      6.959312
  C      -6.265087      2.085085      5.456135
  N      -7.211709      2.387618      6.305117
  C      -8.505532      2.470014      5.798121
  O      -8.976152      1.706374      4.952083
  C      -9.313152      3.593437      6.382727
  C      -8.824062      4.404879      7.415104
  C      -9.586708      5.468253      7.893683
  C     -10.838963      5.746468      7.342615
  C     -11.312074      4.932378      6.312704
  Br    -13.020426      5.323241      5.539457
  C     -10.575730      3.859266      5.830119
  H      -1.763366     -0.942685      4.649364
  H      -4.602566     -3.076782      2.229588
  H      -4.300714     -5.411555      3.078810
  H      -3.740544     -5.806193      5.474763
  H      -3.736179     -1.549314      6.164768
  H      -5.651102      4.572868      3.925203
  H      -9.011514      7.832956      4.256331
  H     -10.382109      9.230526      5.821481
  H      -9.543193      9.706271      8.119360
  H      -5.987334      7.399085      7.270285
  H      -6.467091      1.982411      4.380225
  H      -7.840217      4.191145      7.830486
  H      -9.202407      6.103376      8.692516
  H     -11.434524      6.585691      7.700664
  H     -10.943615      3.225394      5.024183
  N      -1.809926      3.492751      3.200487
  H      -2.212633      4.348774      2.808814
  H      -1.594506      2.874632      2.413747
  H      -0.913623      3.748104      3.623349
  N      -4.413898      2.546535      2.804690
  N      -4.915626      2.692023      1.799751
77
Coordinates from ORCA-job orca E -13894.450062274664
  N      -1.752357      1.209179      4.800083
  Mo     -3.438732      2.477796      4.532745
  N      -4.965166      1.921395      5.795088
  C      -4.707185      1.911039      7.240100
  C      -3.208370      1.859083      7.483843
  N      -2.532570      2.862394      6.613690
  C      -1.060224      2.673102      6.564181
  C      -0.690321      1.416993      5.764657
  C      -2.837110      4.254543      7.072749
  C      -2.947560      5.165497      5.866376
  N      -3.850027      4.513490      4.918927
  H       0.286481      1.575273      5.277761
  H      -0.590833      0.534644      6.417119
  H      -0.649523      3.564044      6.069797
  H      -0.636602      2.639169      7.583046
  H      -3.342570      6.149135      6.158399
  H      -1.963298      5.322730      5.393188
  H      -3.804729      4.244733      7.586668
  H      -2.072124      4.585381      7.793755
  H      -5.193478      1.038935      7.706841
  H      -5.169709      2.792079      7.715751
  H      -2.814701      0.868255      7.218320
  H      -2.971761      2.044548      8.546531
  C      -2.257782      0.034181      4.466651
  N      -3.469249      0.213648      3.945771
  C      -4.350157     -0.777452      3.562150
  O      -5.305681     -0.545656      2.825735
  C      -4.135074     -2.159013      4.122614
  C      -4.322040     -3.271768      3.292441
  C      -4.169925     -4.558651      3.806326
  C      -3.857575     -4.756434      5.155915
  C      -3.702329     -3.640136      5.975264
  Br     -3.301363     -3.884304      7.830073
  C      -3.829102     -2.344928      5.478529
  C      -5.032008      5.086948      4.661235
  N      -5.476180      6.184570      5.235729
  C      -6.667291      6.675539      4.717564
  O      -7.088683      6.457035      3.574719
  C      -7.447327      7.542934      5.663671
  C      -8.679680      8.063621      5.247231
  C      -9.438391      8.849860      6.110386
  C      -8.984710      9.126205      7.402734
  C      -7.759362      8.595864      7.803794
  Br     -7.139302      8.934536      9.584488
  C      -6.981763      7.812755      6.957588
  C      -6.262509      2.058336      5.442487
  N      -7.203610      2.361098      6.297335
  C      -8.494555      2.471801      5.789353
  O      -8.977113      1.727224      4.933642
  C      -9.284164      3.604095      6.383788
  C      -8.790283      4.386200      7.436052
  C      -9.534693      5.459709      7.921237
  C     -10.771279      5.777478      7.356515
  C     -11.249192      4.992026      6.307283
  Br    -12.935694      5.437455      5.514864
  C     -10.532127      3.909052      5.818176
  H      -1.744445     -0.930891      4.597468
  H      -4.591071     -3.112180      2.247530
  H      -4.299724     -5.425571      3.156769
  H      -3.746160     -5.761001      5.563946
  H      -3.725516     -1.487435      6.143684
  H      -5.668395      4.560666      3.935305
  H      -9.029213      7.828635      4.242557
  H     -10.400882      9.248659      5.785903
  H      -9.574701      9.736591      8.085751
  H      -6.027670      7.399536      7.278436
  H      -6.471165      1.974018      4.366448
  H      -7.817493      4.142001      7.860999
  H      -9.146926      6.073630      8.734617
  H     -11.348697      6.627552      7.717523
  H     -10.902852      3.297966      4.996103
  N      -1.825145      3.534404      3.209168
  H      -2.237177      4.391063      2.829042
  H      -1.598302      2.930676      2.414680
  H      -0.935206      3.793733      3.642544
  N      -4.421155      2.561704      2.797662
  N      -4.929032      2.711572      1.795911
77
Coordinates from ORCA-job orca E -13894.450136390720
  N      -1.737676      1.218021      4.774267
  Mo     -3.434805      2.479300      4.523575
  N      -4.959386      1.896359      5.777555
  C      -4.700633      1.865888      7.222267
  C      -3.201709      1.819111      7.464822
  N      -2.532438      2.840702      6.611170
  C      -1.059000      2.662640      6.560098
  C      -0.677717      1.421276      5.742712
  C      -2.849109      4.223044      7.088130
  C      -2.970185      5.151792      5.895897
  N      -3.862763      4.504970      4.935884
  H       0.298312      1.591776      5.257967
  H      -0.572400      0.531172      6.384315
  H      -0.655441      3.564357      6.079060
  H      -0.634669      2.617492      7.578419
  H      -3.377423      6.126178      6.201904
  H      -1.987546      5.329676      5.425675
  H      -3.816824      4.197337      7.601372
  H      -2.088280      4.550945      7.814661
  H      -5.183486      0.985690      7.677164
  H      -5.167545      2.738013      7.709718
  H      -2.801451      0.835502      7.182768
  H      -2.965305      1.987581      8.530198
  C      -2.242207      0.042881      4.437286
  N      -3.451667      0.220427      3.914219
  C      -4.334224     -0.772815      3.537435
  O      -5.283608     -0.546100      2.791735
  C      -4.130779     -2.147370      4.118759
  C      -4.328374     -3.271980      3.307317
  C      -4.190711     -4.551185      3.843173
  C      -3.882715     -4.729130      5.196426
  C      -3.716062     -3.600894      5.996793
  Br     -3.319134     -3.817559      7.856051
  C      -3.828015     -2.313370      5.477968
  C      -5.043037      5.077024      4.667095
  N      -5.496428      6.170577      5.242123
  C      -6.681787      6.660971      4.709579
  O      -7.091658      6.439990      3.563192
  C      -7.472584      7.530740      5.645272
  C      -8.703025      8.045293      5.215296
  C      -9.474663      8.829987      6.068096
  C      -9.034984      9.111400      7.364605
  C      -7.811027      8.587552      7.779462
  Br     -7.212558      8.930622      9.566849
  C      -7.021394      7.806071      6.943495
  C      -6.255202      2.049792      5.428385
  N      -7.191633      2.354110      6.288104
  C      -8.480248      2.489121      5.782570
  O      -8.974265      1.765950      4.915330
  C      -9.255654      3.622902      6.394996
  C      -8.762190      4.364698      7.476016
  C      -9.493896      5.438654      7.980557
  C     -10.714544      5.797376      7.406245
  C     -11.191165      5.052410      6.327952
  Br    -12.853558      5.556620      5.520251
  C     -10.487746      3.968881      5.818930
  H      -1.728586     -0.922470      4.567301
  H      -4.594065     -3.127769      2.259372
  H      -4.328642     -5.427470      3.208126
  H      -3.783020     -5.727468      5.621905
  H      -3.715620     -1.445631      6.128119
  H      -5.668041      4.551787      3.930896
  H      -9.041517      7.805524      4.207667
  H     -10.435833      9.223382      5.732749
  H      -9.635034      9.720083      8.040324
  H      -6.069539      7.396197      7.275982
  H      -6.469568      1.977485      4.352626
  H      -7.801039      4.088364      7.907635
  H      -9.107193      6.021296      8.816636
  H     -11.278557      6.650273      7.780996
  H     -10.857060      3.389327      4.973747
  N      -1.821995      3.560861      3.217359
  H      -2.239010      4.418207      2.844305
  H      -1.586162      2.968194      2.417114
  H      -0.937953      3.821764      3.661494
  N      -4.413966      2.572842      2.789220
  N      -4.922961      2.725348      1.788268
77
Coordinates from ORCA-job orca E -13894.450228714886
  N      -1.725872      1.223521      4.763382
  Mo     -3.426450      2.482419      4.516642
  N      -4.955321      1.891351      5.761848
  C      -4.699315      1.847195      7.206394
  C      -3.201185      1.802764      7.451705
  N      -2.531108      2.832312      6.608154
  C      -1.056419      2.658870      6.560548
  C      -0.669256      1.423727      5.736283
  C      -2.854207      4.209945      7.093597
  C      -2.979761      5.147925      5.908873
  N      -3.863181      4.503158      4.939598
  H       0.307740      1.597947      5.254563
  H      -0.564731      0.531055      6.374463
  H      -0.655156      3.565413      6.086652
  H      -0.635588      2.607360      7.580008
  H      -3.393707      6.117364      6.221226
  H      -1.996514      5.335024      5.442920
  H      -3.822562      4.175463      7.605268
  H      -2.096012      4.538428      7.822458
  H      -5.179099      0.960981      7.652834
  H      -5.171186      2.714025      7.698622
  H      -2.798125      0.822920      7.161504
  H      -2.967438      1.962976      8.518756
  C      -2.230703      0.048398      4.424745
  N      -3.438290      0.225655      3.899590
  C      -4.324324     -0.767555      3.528805
  O      -5.271002     -0.541810      2.779527
  C      -4.130164     -2.138733      4.120765
  C      -4.340880     -3.268092      3.319366
  C      -4.216945     -4.543788      3.865898
  C      -3.910389     -4.713554      5.219978
  C      -3.729106     -3.580487      6.010389
  Br     -3.334559     -3.784853      7.870920
  C      -3.826548     -2.296598      5.480634
  C      -5.042663      5.073602      4.661265
  N      -5.504145      6.161954      5.240020
  C      -6.686625      6.651499      4.699326
  O      -7.086514      6.435434      3.548529
  C      -7.489465      7.516069      5.630572
  C      -8.722540      8.018305      5.193366
  C      -9.505221      8.798382      6.040473
  C      -9.072821      9.088163      7.338385
  C      -7.846163      8.576391      7.760998
  Br     -7.259533      8.928902      9.551547
  C      -7.046876      7.799180      6.931033
  C      -6.250229      2.051697      5.411503
  N      -7.186176      2.351961      6.273529
  C      -8.473664      2.503186      5.771775
  O      -8.976793      1.796164      4.896054
  C      -9.237925      3.635571      6.400563
  C      -8.745058      4.341787      7.505707
  C      -9.467624      5.412369      8.031507
  C     -10.676923      5.803083      7.454791
  C     -11.151633      5.094570      6.351419
  Br    -12.794000      5.647872      5.537087
  C     -10.457491      4.014466      5.819823
  H      -1.718435     -0.917546      4.557608
  H      -4.606289     -3.130252      2.270790
  H      -4.365920     -5.423807      3.238633
  H      -3.822823     -5.709300      5.653699
  H      -3.703127     -1.425129      6.123383
  H      -5.658526      4.550899      3.915943
  H      -9.053361      7.773745      4.183722
  H     -10.468680      9.181469      5.699646
  H      -9.681615      9.693030      8.010052
  H      -6.092982      7.398632      7.269853
  H      -6.464854      1.987799      4.335182
  H      -7.792800      4.039723      7.939069
  H      -9.081740      5.966066      8.887422
  H     -11.233162      6.653805      7.846223
  H     -10.825688      3.463027      4.955478
  N      -1.811878      3.576391      3.223241
  H      -2.231920      4.432790      2.851043
  H      -1.568191      2.989993      2.420476
  H      -0.932667      3.840943      3.674741
  N      -4.398844      2.577123      2.776831
  N      -4.902643      2.731857      1.773778
77
Coordinates from ORCA-job orca E -13894.450311551069
  N      -1.706605      1.235368      4.737917
  Mo     -3.417064      2.483280      4.501021
  N      -4.951717      1.862269      5.726446
  C      -4.700407      1.791004      7.170577
  C      -3.203870      1.756735      7.422037
  N      -2.537051      2.806959      6.601404
  C      -1.059469      2.648684      6.560117
  C      -0.657237      1.429446      5.719476
  C      -2.878057      4.172272      7.108220
  C      -3.015601      5.131103      5.941587
  N      -3.878608      4.490065      4.952130
  H       0.320548      1.617297      5.244688
  H      -0.550122      0.529922      6.347080
  H      -0.665495      3.566979      6.103423
  H      -0.646006      2.583031      7.581605
  H      -3.447433      6.087057      6.270074
  H      -2.032447      5.342965      5.485259
  H      -3.846924      4.115304      7.617102
  H      -2.126063      4.502756      7.842527
  H      -5.170138      0.890166      7.598491
  H      -5.185548      2.644789      7.673321
  H      -2.790461      0.786725      7.114357
  H      -2.977164      1.899257      8.493135
  C      -2.203111      0.061171      4.386039
  N      -3.405882      0.234222      3.851961
  C      -4.294496     -0.762275      3.493253
  O      -5.233017     -0.545826      2.731762
  C      -4.119104     -2.120722      4.118354
  C      -4.348894     -3.266574      3.346159
  C      -4.250771     -4.529287      3.925983
  C      -3.953221     -4.669389      5.284677
  C      -3.750437     -3.519685      6.046007
  Br     -3.369722     -3.680829      7.912525
  C      -3.820123     -2.249097      5.482380
  C      -5.057376      5.055194      4.654795
  N      -5.538997      6.132321      5.238647
  C      -6.718684      6.612370      4.681695
  O      -7.099933      6.397448      3.524760
  C      -7.545837      7.469144      5.599425
  C      -8.780430      7.950558      5.143409
  C      -9.581847      8.729849      5.973759
  C      -9.166385      9.038920      7.273317
  C      -7.939436      8.545586      7.716194
  Br     -7.379518      8.919554      9.512224
  C      -7.122485      7.770097      6.903192
  C      -6.244195      2.041799      5.373564
  N      -7.177790      2.343655      6.237986
  C      -8.458180      2.548796      5.739546
  O      -8.982685      1.891841      4.837649
  C      -9.185218      3.680659      6.410595
  C      -8.698230      4.282000      7.579022
  C      -9.387937      5.346937      8.158416
  C     -10.555380      5.837365      7.572595
  C     -11.019853      5.237580      6.402637
  Br    -12.589345      5.944642      5.567817
  C     -10.359998      4.162873      5.815829
  H      -1.681225     -0.900015      4.518305
  H      -4.608952     -3.151849      2.293821
  H      -4.415585     -5.422403      3.321382
  H      -3.888633     -5.655087      5.744027
  H      -3.680547     -1.364292      6.102991
  H      -5.653520      4.537516      3.890681
  H      -9.095645      7.693232      4.131344
  H     -10.547187      9.094909      5.618709
  H      -9.790762      9.641980      7.932644
  H      -6.167497      7.385685      7.257915
  H      -6.457139      1.996361      4.295191
  H      -7.778089      3.901291      8.018873
  H      -9.007600      5.816471      9.066340
  H     -11.085893      6.683779      8.006528
  H     -10.722263      3.694393      4.901557
  N      -1.800663      3.609272      3.237628
  H      -2.225307      4.469174      2.878406
  H      -1.547048      3.041867      2.424194
  H      -0.928203      3.872612      3.702391
  N      -4.374822      2.586660      2.749973
  N      -4.865547      2.746708      1.741929
77
Coordinates from ORCA-job orca E -13894.450376474379
  N      -1.713431      1.230478      4.753369
  Mo     -3.414743      2.486527      4.505212
  N      -4.952158      1.887187      5.735457
  C      -4.703595      1.828381      7.180251
  C      -3.207456      1.789280      7.434139
  N      -2.534093      2.825832      6.601919
  C      -1.057619      2.657803      6.562778
  C      -0.663987      1.427634      5.734006
  C      -2.865068      4.199249      7.095987
  C      -2.992342      5.146025      5.918493
  N      -3.861469      4.502206      4.936159
  H       0.315086      1.607047      5.259094
  H      -0.562383      0.533071      6.368888
  H      -0.656597      3.568721      6.097977
  H      -0.646109      2.598737      7.585242
  H      -3.415322      6.109243      6.237240
  H      -2.006845      5.342387      5.461284
  H      -3.833879      4.155028      7.606067
  H      -2.109451      4.530969      7.826124
  H      -5.176197      0.932247      7.614730
  H      -5.186120      2.687728      7.676073
  H      -2.798744      0.813530      7.138826
  H      -2.981957      1.944058      8.503882
  C      -2.215096      0.055389      4.409833
  N      -3.419769      0.231133      3.878865
  C      -4.310990     -0.761429      3.517673
  O      -5.255626     -0.538109      2.765393
  C      -4.129156     -2.126464      4.126658
  C      -4.360244     -3.263095      3.340906
  C      -4.254222     -4.533330      3.903430
  C      -3.946896     -4.690345      5.258177
  C      -3.743144     -3.549822      6.033264
  Br     -3.350228     -3.733909      7.894827
  C      -3.821133     -2.271834      5.486866
  C      -5.040404      5.069783      4.645107
  N      -5.514775      6.149496      5.230235
  C      -6.696503      6.634680      4.682223
  O      -7.083958      6.425624      3.525837
  C      -7.514382      7.490540      5.608242
  C      -8.748847      7.980834      5.161706
  C      -9.539165      8.763134      6.000339
  C      -9.113616      9.066035      7.297768
  C      -7.887339      8.563300      7.730990
  Br     -7.312211      8.930230      9.523857
  C      -7.080651      7.784597      6.909988
  C      -6.245924      2.053457      5.378427
  N      -7.184290      2.347127      6.240472
  C      -8.469614      2.524749      5.741736
  O      -8.981654      1.849597      4.845495
  C      -9.216542      3.646925      6.404237
  C      -8.731269      4.279842      7.557427
  C      -9.438868      5.337497      8.127109
  C     -10.625385      5.788446      7.547301
  C     -11.088334      5.157564      6.392356
  Br    -12.686377      5.808868      5.566557
  C     -10.409968      4.089910      5.815871
  H      -1.697964     -0.907520      4.546431
  H      -4.627855     -3.135188      2.291898
  H      -4.420425     -5.419136      3.288291
  H      -3.875831     -5.682072      5.703830
  H      -3.681066     -1.395156      6.118920
  H      -5.643172      4.553777      3.884766
  H      -9.072137      7.728998      4.151071
  H     -10.504459      9.135145      5.653029
  H      -9.729443      9.671789      7.962827
  H      -6.125513      7.394169      7.256852
  H      -6.454133      2.000352      4.299845
  H      -7.797019      3.930202      7.993464
  H      -9.059608      5.831767      9.023014
  H     -11.173612      6.626718      7.974967
  H     -10.772053      3.596484      4.914458
  N      -1.796694      3.595770      3.230517
  H      -2.220328      4.452758      2.863273
  H      -1.543383      3.019903      2.423215
  H      -0.922780      3.863815      3.689712
  N      -4.369415      2.579167      2.750352
  N      -4.855640      2.737064      1.739900
77
Coordinates from ORCA-job orca E -13894.450431262712
  N      -1.712693      1.233634      4.742827
  Mo     -3.420897      2.483158      4.501896
  N      -4.955852      1.869943      5.728696
  C      -4.706784      1.803336      7.173110
  C      -3.210245      1.770409      7.427139
  N      -2.542647      2.814810      6.600182
  C      -1.065371      2.654536      6.560811
  C      -0.665372      1.430737      5.725561
  C      -2.880122      4.184073      7.102600
  C      -3.010147      5.136663      5.930382
  N      -3.876246      4.494184      4.944347
  H       0.313024      1.619333      5.253011
  H      -0.558766      0.532753      6.354609
  H      -0.668005      3.569841      6.101687
  H      -0.654618      2.591786      7.583371
  H      -3.438632      6.095621      6.254803
  H      -2.025337      5.341043      5.475479
  H      -3.848499      4.132860      7.612991
  H      -2.125360      4.514304      7.834504
  H      -5.174292      0.901323      7.601013
  H      -5.193701      2.656155      7.675683
  H      -2.795979      0.798186      7.127869
  H      -2.986199      1.921268      8.497797
  C      -2.210124      0.057861      4.396855
  N      -3.414095      0.230372      3.862519
  C      -4.302274     -0.765859      3.504496
  O      -5.244761     -0.549691      2.747399
  C      -4.119638     -2.126044      4.123862
  C      -4.346299     -3.269036      3.346209
  C      -4.238898     -4.534761      3.918704
  C      -3.934786     -4.680720      5.275519
  C      -3.735819     -3.533895      6.042423
  Br     -3.348271     -3.702357      7.906531
  C      -3.815092     -2.260363      5.485907
  C      -5.054515      5.061844      4.652366
  N      -5.530469      6.141409      5.236557
  C      -6.712363      6.624831      4.687102
  O      -7.101158      6.409424      3.532081
  C      -7.527856      7.486298      5.609372
  C      -8.760657      7.978896      5.160727
  C      -9.547504      8.768695      5.995633
  C      -9.120981      9.076352      7.291172
  C      -7.896662      8.570987      7.726429
  Br     -7.319635      8.944832      9.516919
  C      -7.092627      7.785087      6.909109
  C      -6.249729      2.040902      5.373081
  N      -7.186853      2.333589      6.236399
  C      -8.470680      2.524146      5.736896
  O      -8.986464      1.857679      4.836685
  C      -9.206693      3.650590      6.403852
  C      -8.721085      4.266325      7.565730
  C      -9.415227      5.331286      8.138168
  C     -10.588238      5.808094      7.551709
  C     -11.051601      5.194376      6.387757
  Br    -12.629346      5.882604      5.552153
  C     -10.388043      4.118560      5.809817
  H      -1.693257     -0.905020      4.534440
  H      -4.611561     -3.149665      2.295581
  H      -4.401441     -5.425599      3.310002
  H      -3.862633     -5.668900      5.728847
  H      -3.678750     -1.378633      6.111648
  H      -5.656446      4.547243      3.890244
  H      -9.085795      7.722646      4.152103
  H     -10.511550      9.142253      5.646829
  H      -9.734171      9.688124      7.952994
  H      -6.138933      7.392945      7.257505
  H      -6.457010      1.995521      4.294055
  H      -7.796230      3.898099      8.006408
  H      -9.035861      5.812643      9.040667
  H     -11.126219      6.652447      7.981310
  H     -10.750915      3.638670      4.901610
  N      -1.808744      3.607468      3.233858
  H      -2.236783      4.463309      2.869148
  H      -1.550340      3.034823      2.425813
  H      -0.936541      3.879404      3.694471
  N      -4.376057      2.581461      2.747376
  N      -4.863164      2.741088      1.737584
77
Coordinates from ORCA-job orca E -13894.450298810498
  N      -1.713038      1.234449      4.746811
  Mo     -3.421175      2.477373      4.495314
  N      -4.956229      1.854127      5.718049
  C      -4.710320      1.794839      7.163672
  C      -3.214143      1.772050      7.423934
  N      -2.550962      2.818169      6.595937
  C      -1.073588      2.662703      6.560455
  C      -0.668941      1.436524      5.731217
  C      -2.894395      4.186946      7.096855
  C      -3.030848      5.135939      5.922331
  N      -3.891176      4.485006      4.936908
  H       0.311315      1.626586      5.263098
  H      -0.561838      0.540002      6.362689
  H      -0.675963      3.577438      6.100371
  H      -0.665734      2.605019      7.584644
  H      -3.470481      6.090462      6.246587
  H      -2.047969      5.350867      5.468563
  H      -3.858941      4.132891      7.614300
  H      -2.136691      4.520708      7.824302
  H      -5.174281      0.891107      7.591901
  H      -5.203245      2.644644      7.664514
  H      -2.790645      0.801246      7.133396
  H      -2.997036      1.928836      8.495128
  C      -2.197596      0.057623      4.390955
  N      -3.396929      0.223396      3.843031
  C      -4.279660     -0.776060      3.481520
  O      -5.210005     -0.569092      2.706825
  C      -4.106389     -2.129920      4.116553
  C      -4.333668     -3.279492      3.348428
  C      -4.236503     -4.539713      3.933676
  C      -3.942465     -4.673165      5.294479
  C      -3.743184     -3.520068      6.051557
  Br     -3.371216     -3.669751      7.920691
  C      -3.812077     -2.252394      5.481820
  C      -5.074623      5.041066      4.645069
  N      -5.564372      6.116460      5.224856
  C      -6.752025      6.582927      4.671068
  O      -7.137268      6.351989      3.517359
  C      -7.574814      7.443000      5.586523
  C      -8.797975      7.947321      5.124519
  C      -9.587685      8.742975      5.951101
  C      -9.177234      9.041579      7.252628
  C      -7.964949      8.520939      7.701987
  Br     -7.411881      8.878272      9.502276
  C      -7.154819      7.731895      6.892192
  C      -6.248258      2.035871      5.359910
  N      -7.182253      2.340770      6.221383
  C      -8.458764      2.569494      5.717475
  O      -8.978579      1.946515      4.790174
  C      -9.173628      3.688387      6.419886
  C      -8.714394      4.208006      7.637640
  C      -9.382502      5.269585      8.245372
  C     -10.500553      5.842500      7.637545
  C     -10.935245      5.326835      6.416220
  Br    -12.429873      6.153030      5.550830
  C     -10.302272      4.252426      5.805201
  H      -1.664771     -0.896179      4.530636
  H      -4.591692     -3.169650      2.294783
  H      -4.399112     -5.435475      3.332309
  H      -3.878699     -5.656757      5.758045
  H      -3.676241     -1.366180      6.100878
  H      -5.670513      4.520505      3.881613
  H      -9.114556      7.694293      4.113325
  H     -10.544036      9.125010      5.591298
  H      -9.793392      9.657115      7.907775
  H      -6.210104      7.329608      7.251929
  H      -6.452566      1.994830      4.280383
  H      -7.828828      3.768902      8.094332
  H      -9.026285      5.677570      9.192124
  H     -11.017661      6.685470      8.095040
  H     -10.644811      3.847920      4.853482
  N      -1.808789      3.605301      3.232687
  H      -2.239303      4.464186      2.878522
  H      -1.548719      3.039432      2.420387
  H      -0.936056      3.874031      3.695000
  N      -4.365758      2.576577      2.735902
  N      -4.841712      2.734953      1.720826
77
Coordinates from ORCA-job orca E -13894.450480169327
  N      -1.719594      1.230141      4.752272
  Mo     -3.422754      2.480395      4.500431
  N      -4.957379      1.872137      5.729349
  C      -4.709472      1.816546      7.174748
  C      -3.212712      1.785821      7.431457
  N      -2.545482      2.824784      6.597357
  C      -1.068973      2.661795      6.559320
  C      -0.671445      1.431581      5.732698
  C      -2.880384      4.197674      7.092412
  C      -3.008608      5.142263      5.913309
  N      -3.876815      4.494789      4.932375
  H       0.307711      1.615981      5.260174
  H      -0.565806      0.536776      6.366725
  H      -0.668417      3.572979      6.094683
  H      -0.658484      2.605881      7.582435
  H      -3.437325      6.103233      6.232166
  H      -2.023959      5.344158      5.457426
  H      -3.847020      4.152043      7.606816
  H      -2.122337      4.528880      7.820802
  H      -5.178236      0.917464      7.607502
  H      -5.196140      2.671633      7.673199
  H      -2.796760      0.811012      7.142528
  H      -2.991027      1.945605      8.501404
  C      -2.211731      0.053985      4.402574
  N      -3.414127      0.224306      3.862389
  C      -4.299395     -0.772668      3.501400
  O      -5.238111     -0.559407      2.738486
  C      -4.116913     -2.132107      4.122824
  C      -4.338838     -3.275890      3.344747
  C      -4.229397     -4.541262      3.917682
  C      -3.927781     -4.685963      5.275691
  C      -3.734691     -3.538572      6.042953
  Br     -3.351249     -3.705070      7.908515
  C      -3.816346     -2.265404      5.485862
  C      -5.058694      5.056949      4.646688
  N      -5.537153      6.136217      5.228837
  C      -6.723331      6.613498      4.683055
  O      -7.116040      6.391085      3.530425
  C      -7.535665      7.474752      5.607346
  C      -8.760333      7.985030      5.156326
  C      -9.543208      8.776470      5.993223
  C      -9.122877      9.066296      7.294066
  C      -7.907645      8.541926      7.731736
  Br     -7.339450      8.890132      9.529174
  C      -7.105551      7.755791      6.911783
  C      -6.250800      2.043793      5.372516
  N      -7.187148      2.340333      6.234674
  C      -8.469540      2.537199      5.731970
  O      -8.982108      1.880508      4.823269
  C      -9.204700      3.659237      6.407754
  C      -8.731680      4.250440      7.587381
  C      -9.422729      5.313552      8.165877
  C     -10.579737      5.814448      7.567145
  C     -11.031251      5.224305      6.385918
  Br    -12.590033      5.940973      5.536749
  C     -10.372202      4.149827      5.803346
  H      -1.685074     -0.903409      4.540127
  H      -4.601964     -3.157440      2.293252
  H      -4.387471     -5.432588      3.308558
  H      -3.853411     -5.673715      5.729492
  H      -3.684353     -1.383378      6.112218
  H      -5.662560      4.538062      3.888589
  H      -9.083683      7.739609      4.145073
  H     -10.500519      9.164379      5.641989
  H      -9.733188      9.679133      7.957200
  H      -6.158806      7.349429      7.262066
  H      -6.456284      1.997938      4.293258
  H      -7.818099      3.865477      8.037756
  H      -9.054599      5.776802      9.082239
  H     -11.115065      6.657810      8.001652
  H     -10.726328      3.688178      4.882162
  N      -1.808820      3.595872      3.227332
  H      -2.235684      4.453895      2.866789
  H      -1.554446      3.022859      2.418374
  H      -0.933427      3.863805      3.684515
  N      -4.373629      2.577064      2.744731
  N      -4.854306      2.734535      1.731653
77
Coordinates from ORCA-job orca E -13894.450490942534
  N      -1.711116      1.235571      4.737958
  Mo     -3.420533      2.482965      4.497040
  N      -4.957126      1.866358      5.718412
  C      -4.710929      1.795114      7.163270
  C      -3.214254      1.766786      7.421706
  N      -2.548827      2.813962      6.596254
  C      -1.071382      2.657000      6.559664
  C      -0.667119      1.435072      5.723754
  C      -2.889624      4.182125      7.101592
  C      -3.017379      5.136009      5.929935
  N      -3.879571      4.493209      4.940547
  H       0.312019      1.628602      5.255031
  H      -0.558872      0.536029      6.350999
  H      -0.673936      3.573460      6.102929
  H      -0.662968      2.593961      7.583081
  H      -3.450117      6.093010      6.254954
  H      -2.031437      5.343753      5.479492
  H      -3.857603      4.128528      7.612795
  H      -2.134314      4.510543      7.834205
  H      -5.175608      0.888609      7.585123
  H      -5.202100      2.642632      7.670441
  H      -2.795026      0.795420      7.125898
  H      -2.994554      1.919494      8.493190
  C      -2.207872      0.057597      4.395995
  N      -3.410564      0.227518      3.857212
  C      -4.298430     -0.769711      3.502799
  O      -5.239089     -0.557346      2.742309
  C      -4.117148     -2.127284      4.128527
  C      -4.346171     -3.272942      3.355014
  C      -4.238885     -4.536852      3.931498
  C      -3.932327     -4.678353      5.288581
  C      -3.731667     -3.529145      6.051428
  Br     -3.342077     -3.690392      7.915752
  C      -3.811055     -2.257425      5.490594
  C      -5.058850      5.057708      4.648317
  N      -5.540841      6.134533      5.232557
  C      -6.724305      6.613078      4.681680
  O      -7.112060      6.391960      3.527250
  C      -7.540414      7.475328      5.601718
  C      -8.767344      7.977690      5.147587
  C      -9.552480      8.771944      5.979621
  C      -9.131360      9.073554      7.277951
  C      -7.914137      8.556671      7.718896
  Br     -7.345679      8.920262      9.513699
  C      -7.110604      7.766983      6.904394
  C      -6.250386      2.041364      5.360684
  N      -7.188265      2.329106      6.224133
  C      -8.469665      2.535344      5.722861
  O      -8.985650      1.888080      4.809260
  C      -9.197853      3.656469      6.406613
  C      -8.719405      4.237398      7.589681
  C      -9.403144      5.300757      8.176431
  C     -10.559259      5.810667      7.583508
  C     -11.015420      5.231480      6.398431
  Br    -12.569957      5.963854      5.556069
  C     -10.362672      4.158090      5.806450
  H      -1.695813     -0.906424      4.542517
  H      -4.613286     -3.156822      2.304309
  H      -4.402962     -5.429645      3.325885
  H      -3.860020     -5.665132      5.744911
  H      -3.673387     -1.374201      6.114127
  H      -5.657819      4.543213      3.883474
  H      -9.089871      7.725024      4.137487
  H     -10.511792      9.153224      5.626348
  H      -9.743318      9.688939      7.937308
  H      -6.161957      7.367004      7.257156
  H      -6.452891      2.006602      4.280374
  H      -7.807397      3.844370      8.036213
  H      -9.030501      5.755949      9.095770
  H     -11.089923      6.653300      8.024777
  H     -10.720208      3.705412      4.882050
  N      -1.813186      3.616964      3.232907
  H      -2.248317      4.467855      2.865468
  H      -1.545462      3.044704      2.427992
  H      -0.944699      3.899251      3.694153
  N      -4.366980      2.581930      2.738410
  N      -4.846390      2.744879      1.725595
77
Coordinates from ORCA-job orca E -13894.450510583336
  N      -1.715999      1.233200      4.745776
  Mo     -3.422839      2.480273      4.497842
  N      -4.958802      1.866592      5.721401
  C      -4.712882      1.802510      7.166691
  C      -3.216234      1.775696      7.425729
  N      -2.550538      2.819399      6.595963
  C      -1.073242      2.661004      6.559696
  C      -0.670569      1.435125      5.729209
  C      -2.890075      4.189594      7.096301
  C      -3.018743      5.138547      5.920973
  N      -3.882446      4.492262      4.935394
  H       0.308607      1.624651      5.258930
  H      -0.563137      0.538644      6.360397
  H      -0.675039      3.575029      6.098646
  H      -0.664312      2.602587      7.583218
  H      -3.450875      6.097107      6.242240
  H      -2.033295      5.344231      5.468593
  H      -3.857286      4.138610      7.609257
  H      -2.133535      4.520001      7.826696
  H      -5.178116      0.898456      7.593032
  H      -5.203883      2.652546      7.669546
  H      -2.796728      0.803044      7.134777
  H      -2.996864      1.933451      8.496504
  C      -2.208310      0.055587      4.399365
  N      -3.409917      0.223824      3.857626
  C      -4.294974     -0.774620      3.499801
  O      -5.233556     -0.563802      2.736282
  C      -4.112918     -2.132292      4.125370
  C      -4.337047     -3.278043      3.350558
  C      -4.228430     -4.542036      3.926662
  C      -3.925255     -4.683632      5.284598
  C      -3.729727     -3.534432      6.048627
  Br     -3.344584     -3.695976      7.914011
  C      -3.810640     -2.262552      5.488260
  C      -5.064247      5.053444      4.647065
  N      -5.545907      6.130670      5.230761
  C      -6.732441      6.606289      4.683675
  O      -7.125852      6.380415      3.532065
  C      -7.544077      7.471924      5.604599
  C      -8.768450      7.981214      5.151234
  C      -9.549594      8.778308      5.984199
  C      -9.127324      9.075309      7.283288
  C      -7.912890      8.551185      7.723593
  Br     -7.343286      8.907891      9.519312
  C      -7.112949      7.759235      6.907790
  C      -6.251919      2.040766      5.363215
  N      -7.189918      2.330173      6.226065
  C      -8.470410      2.538037      5.723140
  O      -8.985746      1.893253      4.807483
  C      -9.198475      3.659190      6.407431
  C      -8.725637      4.232869      7.596183
  C      -9.408345      5.297409      8.182289
  C     -10.557118      5.816141      7.582871
  C     -11.007922      5.243756      6.392513
  Br    -12.553040      5.987014      5.542047
  C     -10.356708      4.168889      5.801286
  H      -1.688743     -0.904492      4.544786
  H      -4.601455     -3.161913      2.299150
  H      -4.388502     -5.434823      3.320064
  H      -3.851656     -5.670462      5.740674
  H      -3.676746     -1.379328      6.112616
  H      -5.665078      4.535986      3.885691
  H      -9.092493      7.731377      4.140932
  H     -10.506641      9.165531      5.631228
  H      -9.736228      9.692748      7.943492
  H      -6.166416      7.353725      7.259916
  H      -6.454351      2.003807      4.283153
  H      -7.818824      3.833608      8.047752
  H      -9.040300      5.747283      9.105967
  H     -11.085716      6.660709      8.023255
  H     -10.709688      3.721889      4.872378
  N      -1.814977      3.608019      3.229933
  H      -2.248212      4.460918      2.864828
  H      -1.551803      3.035762      2.423293
  H      -0.943787      3.886388      3.688774
  N      -4.369882      2.578166      2.739470
  N      -4.847643      2.739730      1.725573
77
Coordinates from ORCA-job orca E -13894.450520898650
  N      -1.717715      1.232329      4.747705
  Mo     -3.423471      2.479367      4.496800
  N      -4.959003      1.867779      5.721495
  C      -4.713027      1.806891      7.166987
  C      -3.216310      1.781054      7.426303
  N      -2.551027      2.823115      6.594086
  C      -1.073984      2.664326      6.557695
  C      -0.671645      1.436504      5.730043
  C      -2.890328      4.194305      7.091688
  C      -3.019120      5.140789      5.914284
  N      -3.883231      4.492775      4.930265
  H       0.307454      1.624275      5.258826
  H      -0.564042      0.541410      6.363377
  H      -0.675725      3.577107      6.094121
  H      -0.664145      2.608867      7.581081
  H      -3.451211      6.100195      6.233185
  H      -2.033772      5.345697      5.461293
  H      -3.857343      4.144592      7.605203
  H      -2.133510      4.525305      7.821482
  H      -5.178844      0.904140      7.595299
  H      -5.203796      2.657993      7.668158
  H      -2.796235      0.807740      7.138311
  H      -2.997103      1.941728      8.496662
  C      -2.209338      0.054037      4.402621
  N      -3.410513      0.220734      3.859492
  C      -4.294539     -0.778480      3.501384
  O      -5.232087     -0.568628      2.736416
  C      -4.112248     -2.136059      4.127222
  C      -4.335095     -3.281702      3.351893
  C      -4.225224     -4.545772      3.927396
  C      -3.921827     -4.687694      5.285392
  C      -3.728002     -3.538702      6.049946
  Br     -3.342287     -3.700937      7.915486
  C      -3.810454     -2.266625      5.490210
  C      -5.066867      5.051089      4.644207
  N      -5.549503      6.127846      5.227865
  C      -6.737833      6.601398      4.682757
  O      -7.133991      6.373047      3.532552
  C      -7.547565      7.468107      5.604596
  C      -8.767076      7.987107      5.149307
  C      -9.546992      8.784393      5.983194
  C      -9.128825      9.070967      7.285889
  C      -7.919470      8.536855      7.728210
  Br     -7.356163      8.878461      9.528679
  C      -7.120215      7.745554      6.911038
  C      -6.251863      2.042811      5.363056
  N      -7.189992      2.332268      6.225546
  C      -8.469036      2.544345      5.720384
  O      -8.983206      1.905044      4.800230
  C      -9.196948      3.663857      6.407987
  C      -8.729523      4.227777      7.603484
  C      -9.411589      5.291649      8.191465
  C     -10.553623      5.819688      7.587213
  C     -10.999300      5.256487      6.390645
  Br    -12.536658      6.010195      5.535126
  C     -10.348959      4.182318      5.797341
  H      -1.687806     -0.904564      4.550842
  H      -4.599385     -3.165270      2.300455
  H      -4.384103     -5.438378      3.320322
  H      -3.846816     -5.674538      5.741124
  H      -3.677803     -1.383619      6.115106
  H      -5.667817      4.531394      3.884464
  H      -9.088808      7.744249      4.136703
  H     -10.499998      9.179728      5.628378
  H      -9.737024      9.688032      7.947076
  H      -6.177664      7.332171      7.264571
  H      -6.453895      2.007184      4.283001
  H      -7.827693      3.821716      8.059125
  H      -9.048324      5.733973      9.120539
  H     -11.080493      6.664400      8.029059
  H     -10.697522      3.742704      4.863175
  N      -1.815681      3.605443      3.227100
  H      -2.250171      4.457254      2.861004
  H      -1.551909      3.032452      2.421080
  H      -0.944687      3.885374      3.685607
  N      -4.368328      2.575964      2.738375
  N      -4.843712      2.737207      1.723305
77
Coordinates from ORCA-job orca E -13894.450526942281
  N      -1.719836      1.232024      4.748183
  Mo     -3.425897      2.477876      4.496111
  N      -4.960701      1.866250      5.721330
  C      -4.714584      1.806074      7.166854
  C      -3.217814      1.782151      7.426187
  N      -2.553400      2.824025      6.592783
  C      -1.076222      2.666336      6.556080
  C      -0.673317      1.438000      5.729669
  C      -2.893561      4.195355      7.089379
  C      -3.023119      5.140824      5.911390
  N      -3.887299      4.491815      4.928128
  H       0.305282      1.625522      5.257335
  H      -0.564799      0.543769      6.364072
  H      -0.679033      3.578843      6.091020
  H      -0.665664      2.612638      7.579245
  H      -3.455172      6.100585      6.229031
  H      -2.037870      5.345347      5.457967
  H      -3.860664      4.145215      7.602728
  H      -2.137066      4.527264      7.819083
  H      -5.179474      0.903161      7.595808
  H      -5.206284      2.657182      7.667216
  H      -2.796750      0.808939      7.139264
  H      -2.998598      1.944542      8.496317
  C      -2.210322      0.053215      4.403929
  N      -3.411044      0.218013      3.859546
  C      -4.293346     -0.782868      3.501679
  O      -5.230533     -0.574929      2.735852
  C      -4.109348     -2.139883      4.128412
  C      -4.329620     -3.286191      3.353333
  C      -4.217261     -4.549938      3.929160
  C      -3.913628     -4.691090      5.287191
  C      -3.722460     -3.541507      6.051441
  Br     -3.335870     -3.702976      7.916933
  C      -3.807648     -2.269593      5.491488
  C      -5.072141      5.048389      4.643732
  N      -5.554365      6.125065      5.228021
  C      -6.744376      6.597488      4.685753
  O      -7.145576      6.365572      3.538109
  C      -7.549712      7.468408      5.607740
  C      -8.766226      7.994466      5.152325
  C      -9.542406      8.794866      5.986687
  C      -9.123441      9.077116      7.290302
  C      -7.917223      8.535864      7.732822
  Br     -7.353578      8.870963      9.534561
  C      -7.121656      7.741848      6.914969
  C      -6.253325      2.041941      5.362641
  N      -7.192350      2.328843      6.225164
  C      -8.470026      2.544540      5.717767
  O      -8.983462      1.909156      4.794318
  C      -9.197061      3.664108      6.406114
  C      -8.733189      4.222246      7.605762
  C      -9.413717      5.287415      8.193275
  C     -10.550286      5.822249      7.584682
  C     -10.992583      5.264339      6.384489
  Br    -12.522520      6.026630      5.523651
  C     -10.343644      4.189133      5.791091
  H      -1.688113     -0.904494      4.555395
  H      -4.593810     -3.170348      2.301809
  H      -4.374125     -5.443019      3.322277
  H      -3.836282     -5.677706      5.743172
  H      -3.676891     -1.386188      6.116213
  H      -5.673554      4.527678      3.885180
  H      -9.088793      7.754615      4.139109
  H     -10.492891      9.196257      5.631682
  H      -9.728889      9.696262      7.952070
  H      -6.181378      7.322909      7.268321
  H      -6.454724      2.008980      4.282437
  H      -7.835536      3.811047      8.065021
  H      -9.053114      5.725362      9.125551
  H     -11.074907      6.668547      8.026075
  H     -10.689033      3.754014      4.853631
  N      -1.820205      3.605589      3.225709
  H      -2.256346      4.456003      2.858339
  H      -1.555330      3.032582      2.420053
  H      -0.949838      3.888004      3.683733
  N      -4.370055      2.574171      2.737414
  N      -4.843985      2.735694      1.721690
77
Coordinates from ORCA-job orca E -13894.450531188022
  N      -1.720389      1.231646      4.747934
  Mo     -3.426183      2.477845      4.495639
  N      -4.960690      1.868508      5.722187
  C      -4.714041      1.809098      7.167671
  C      -3.217192      1.785206      7.426436
  N      -2.552899      2.826051      6.591608
  C      -1.075800      2.668311      6.554069
  C      -0.673429      1.439001      5.728832
  C      -2.892833      4.197963      7.086643
  C      -3.022201      5.142283      5.907717
  N      -3.887208      4.492824      4.925435
  H       0.304764      1.625990      5.255381
  H      -0.564448      0.545509      6.364211
  H      -0.679085      3.580208      6.087421
  H      -0.664258      2.615964      7.576916
  H      -3.453228      6.102843      6.224217
  H      -2.036968      5.345358      5.453576
  H      -3.860209      4.148509      7.599484
  H      -2.136700      4.530553      7.816341
  H      -5.178943      0.906660      7.597554
  H      -5.205535      2.660842      7.667264
  H      -2.796379      0.811675      7.140208
  H      -2.997443      1.948732      8.496276
  C      -2.212530      0.052156      4.407724
  N      -3.413496      0.216204      3.863757
  C      -4.295499     -0.785185      3.506439
  O      -5.233230     -0.577235      2.741418
  C      -4.110215     -2.142630      4.131776
  C      -4.329953     -3.287964      3.355151
  C      -4.215700     -4.552475      3.928854
  C      -3.910442     -4.695508      5.286341
  C      -3.719899     -3.546893      6.052177
  Br     -3.330690     -3.711369      7.917056
  C      -3.807211     -2.274124      5.494450
  C      -5.072464      5.048855      4.641887
  N      -5.554102      6.125596      5.226674
  C      -6.744637      6.598044      4.685927
  O      -7.147737      6.365893      3.538981
  C      -7.548566      7.469499      5.608859
  C      -8.762018      8.001720      5.152491
  C      -9.537469      8.801585      5.988098
  C      -9.120949      9.076591      7.294050
  C      -7.917765      8.529342      7.737447
  Br     -7.357963      8.854388      9.542283
  C      -7.122788      7.736227      6.918230
  C      -6.253175      2.044334      5.363443
  N      -7.192986      2.329435      6.225704
  C      -8.469819      2.546161      5.716182
  O      -8.981236      1.912579      4.790276
  C      -9.198317      3.664553      6.404770
  C      -8.736488      4.221494      7.605803
  C      -9.418279      5.285952      8.192994
  C     -10.553966      5.821119      7.582896
  C     -10.994394      5.264087      6.381686
  Br    -12.523651      6.025893      5.519431
  C     -10.343959      4.189726      5.788234
  H      -1.692747     -0.906199      4.563569
  H      -4.595155     -3.170597      2.304055
  H      -4.372261     -5.444754      3.320741
  H      -3.831295     -5.682703      5.740748
  H      -3.677075     -1.391614      6.120528
  H      -5.674287      4.527711      3.884012
  H      -9.082890      7.767017      4.137543
  H     -10.485424      9.208199      5.632304
  H      -9.726065      9.694874      7.956937
  H      -6.184817      7.312456      7.271971
  H      -6.454277      2.013088      4.283209
  H      -7.839572      3.810088      8.066346
  H      -9.059186      5.722810      9.126367
  H     -11.079277      6.666880      8.024310
  H     -10.687619      3.755312      4.849818
  N      -1.821218      3.605727      3.223623
  H      -2.259446      4.453510      2.852667
  H      -1.553604      3.030867      2.420168
  H      -0.952461      3.892494      3.682033
  N      -4.369453      2.573022      2.736808
  N      -4.842567      2.734775      1.720735
77
Coordinates from ORCA-job orca E -13894.450532954956
  N      -1.720411      1.232162      4.745636
  Mo     -3.426900      2.477836      4.494864
  N      -4.961128      1.867941      5.721595
  C      -4.714102      1.807093      7.166971
  C      -3.217177      1.783348      7.425183
  N      -2.553361      2.825015      6.590976
  C      -1.076202      2.668169      6.552932
  C      -0.673407      1.439683      5.726608
  C      -2.894117      4.196451      7.086543
  C      -3.023446      5.141489      5.908158
  N      -3.888467      4.492574      4.925409
  H       0.304419      1.627859      5.252841
  H      -0.563624      0.545822      6.361283
  H      -0.680210      3.580647      6.086865
  H      -0.664394      2.615162      7.575628
  H      -3.454311      6.101874      6.225296
  H      -2.038245      5.344784      5.453999
  H      -3.861937      4.146249      7.598465
  H      -2.138811      4.529340      7.816997
  H      -5.178411      0.903992      7.596157
  H      -5.205925      2.658291      7.667267
  H      -2.796352      0.810202      7.137585
  H      -2.997001      1.945794      8.495113
  C      -2.213409      0.052352      4.407341
  N      -3.414688      0.215988      3.863943
  C      -4.296616     -0.785953      3.507905
  O      -5.235157     -0.578632      2.743705
  C      -4.110115     -2.143020      4.133645
  C      -4.329380     -3.288742      3.357485
  C      -4.213880     -4.553043      3.931511
  C      -3.907752     -4.695480      5.288830
  C      -3.717607     -3.546446      6.054210
  Br     -3.326944     -3.710355      7.918838
  C      -3.806211     -2.273865      5.496226
  C      -5.073428      5.049117      4.641638
  N      -5.554639      6.125728      5.227095
  C      -6.745004      6.599002      4.686951
  O      -7.148861      6.367445      3.540157
  C      -7.547870      7.470995      5.610325
  C      -8.760553      8.005235      5.154199
  C      -9.534864      8.805582      5.990448
  C      -9.117975      9.078936      7.296652
  C      -7.915575      8.529739      7.739755
  Br     -7.355405      8.852638      9.544917
  C      -7.121748      7.736160      6.919940
  C      -6.253530      2.044170      5.363121
  N      -7.193806      2.327998      6.225428
  C      -8.470168      2.545501      5.714752
  O      -8.980669      1.912556      4.787849
  C      -9.199016      3.663848      6.402857
  C      -8.737614      4.220984      7.604011
  C      -9.419691      5.285457      8.190774
  C     -10.555308      5.820316      7.580221
  C     -10.995270      5.263106      6.378928
  Br    -12.524165      6.024664      5.515958
  C     -10.344425      4.188817      5.785786
  H      -1.694447     -0.906149      4.565029
  H      -4.595180     -3.171836      2.306487
  H      -4.370147     -5.445639      3.323765
  H      -3.827550     -5.682491      5.743509
  H      -3.676407     -1.391021      6.121933
  H      -5.675189      4.528641      3.883266
  H      -9.081645      7.771818      4.138975
  H     -10.482183      9.213919      5.634881
  H      -9.722263      9.697519      7.960022
  H      -6.184289      7.310886      7.273300
  H      -6.454715      2.014314      4.282802
  H      -7.840799      3.809674      8.064794
  H      -9.060701      5.722361      9.124183
  H     -11.081066      6.665855      8.021472
  H     -10.687752      3.754167      4.847365
  N      -1.822472      3.607528      3.223444
  H      -2.261424      4.454464      2.851429
  H      -1.553312      3.032571      2.420644
  H      -0.954701      3.895896      3.682546
  N      -4.369791      2.572863      2.735768
  N      -4.842688      2.734678      1.719614
77
Coordinates from ORCA-job orca E -13894.450534651045
  N      -1.720432      1.232147      4.744979
  Mo     -3.427154      2.477691      4.495001
  N      -4.961142      1.868241      5.722640
  C      -4.713580      1.806937      7.167897
  C      -3.216537      1.783035      7.425376
  N      -2.552943      2.824772      6.591126
  C      -1.075766      2.668104      6.552481
  C      -0.673239      1.439724      5.725804
  C      -2.893894      4.196131      7.086490
  C      -3.023546      5.141087      5.908121
  N      -3.889233      4.492216      4.925868
  H       0.304321      1.628376      5.251676
  H      -0.563112      0.545764      6.360237
  H      -0.680045      3.580706      6.086477
  H      -0.663705      2.614753      7.575055
  H      -3.453993      6.101518      6.225712
  H      -2.038590      5.344140      5.453312
  H      -3.861796      4.145856      7.598175
  H      -2.138845      4.529644      7.816924
  H      -5.177408      0.903535      7.597009
  H      -5.205438      2.657921      7.668538
  H      -2.796109      0.809989      7.136961
  H      -2.995783      1.944849      8.495254
  C      -2.214348      0.052237      4.408487
  N      -3.415819      0.215902      3.865513
  C      -4.297443     -0.786311      3.509330
  O      -5.236337     -0.579010      2.745572
  C      -4.110040     -2.143572      4.134196
  C      -4.328127     -3.288843      3.357057
  C      -4.211990     -4.553509      3.930160
  C      -3.906379     -4.696708      5.287481
  C      -3.717271     -3.548093      6.053825
  Br     -3.327215     -3.713260      7.918470
  C      -3.806502     -2.275181      5.496817
  C      -5.073723      5.049526      4.641845
  N      -5.554373      6.126424      5.227276
  C      -6.744299      6.600361      4.686978
  O      -7.147768      6.369518      3.539891
  C      -7.547312      7.472072      5.610403
  C      -8.760015      8.006314      5.154281
  C      -9.534301      8.806446      5.990764
  C      -9.117392      9.079589      7.296942
  C      -7.914943      8.530490      7.739946
  Br     -7.354805      8.853317      9.545090
  C      -7.121137      7.737041      6.920005
  C      -6.253481      2.044627      5.364575
  N      -7.193984      2.328132      6.226833
  C      -8.470048      2.545700      5.715212
  O      -8.979618      1.912685      4.787852
  C      -9.199469      3.664009      6.402616
  C      -8.738068      4.222230      7.603296
  C      -9.420556      5.286659      8.189627
  C     -10.556703      5.820428      7.579084
  C     -10.996646      5.262216      6.378203
  Br    -12.526138      6.022468      5.515126
  C     -10.345381      4.187927      5.785583
  H      -1.696804     -0.906646      4.568466
  H      -4.593561     -3.171341      2.306032
  H      -4.367434     -5.445755      3.321667
  H      -3.825730     -5.683977      5.741488
  H      -3.677629     -1.392707      6.123220
  H      -5.675796      4.529502      3.883382
  H      -9.081027      7.773056      4.139004
  H     -10.481653      9.214765      5.635268
  H      -9.721688      9.698000      7.960440
  H      -6.183622      7.311810      7.273217
  H      -6.455049      2.015199      4.284279
  H      -7.840753      3.811691      8.063777
  H      -9.061306      5.724327      9.122580
  H     -11.083233      6.665661      8.020144
  H     -10.688825      3.752392      4.847636
  N      -1.823118      3.607729      3.223055
  H      -2.262526      4.453658      2.849280
  H      -1.552387      3.031761      2.421536
  H      -0.956257      3.897844      3.682750
  N      -4.370975      2.572503      2.736063
  N      -4.844612      2.734157      1.720263
