71
Coordinates from ORCA-job orca E -13728.208568922417
  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
71
Coordinates from ORCA-job orca E -13728.224552797148
  N      -2.095537      1.064109      5.599997
  Mo     -3.664171      2.331838      5.110637
  N      -4.586942      1.497677      6.847798
  C      -4.342692      2.314295      8.033013
  C      -2.846074      2.522533      8.126583
  N      -2.377253      3.184312      6.875368
  C      -0.950663      2.850933      6.632733
  C      -0.838657      1.372938      6.232152
  C      -2.553592      4.659987      6.984007
  C      -3.097508      5.200372      5.673054
  N      -4.168764      4.300618      5.241109
  H       0.006212      1.227324      5.542186
  H      -0.674605      0.724564      7.106907
  H      -0.588994      3.486677      5.813862
  H      -0.353044      3.060478      7.533505
  H      -3.490806      6.218678      5.796414
  H      -2.309694      5.217553      4.902307
  H      -3.283014      4.875025      7.773971
  H      -1.604020      5.147941      7.245401
  H      -4.705515      1.776535      8.923583
  H      -4.888021      3.269571      7.965328
  H      -2.369961      1.539035      8.217301
  H      -2.572730      3.125978      9.004579
  C      -2.452062     -0.013377      4.958965
  N      -3.641766      0.198223      4.366843
  C      -4.361391     -0.690789      3.618526
  O      -5.197864     -0.286572      2.800352
  C      -4.129115     -2.154160      3.822210
  C      -4.200364     -3.016724      2.722552
  C      -4.008680     -4.383564      2.895921
  C      -3.761948     -4.909556      4.163899
  C      -3.718604     -4.045026      5.253961
  Br     -3.401652     -4.744668      7.001311
  C      -3.897557     -2.674229      5.103176
  C      -5.368402      4.822521      4.985812
  N      -5.742814      6.051348      5.265064
  C      -6.959749      6.439237      4.730083
  O      -7.442124      5.969458      3.689464
  C      -7.682843      7.487337      5.506559
  C      -8.790305      8.124901      4.938370
  C      -9.523323      9.047577      5.676651
  C      -9.166909      9.339065      6.992967
  C      -8.059690      8.700257      7.545627
  Br     -7.567445      9.077250      9.351864
  C      -7.309045      7.783571      6.822980
  C      -5.728440      1.678845      6.164924
  N      -6.639403      2.604656      6.502124
  C      -7.706529      2.822333      5.694124
  O      -7.840868      2.374551      4.531110
  C      -8.722566      3.770649      6.257186
  C      -8.707048      4.156755      7.603610
  C      -9.636794      5.075736      8.081012
  C     -10.583163      5.632203      7.222544
  C     -10.584146      5.245470      5.883982
  Br    -11.860785      6.018243      4.698245
  C      -9.672741      4.322316      5.390968
  H      -1.833070     -0.910987      4.823526
  H      -4.404418     -2.596291      1.739183
  H      -4.055510     -5.051746      2.037051
  H      -3.613754     -5.978547      4.304868
  H      -3.892631     -2.019241      5.972893
  H      -6.111370      4.165222      4.520309
  H      -9.066108      7.874647      3.915517
  H     -10.389203      9.535685      5.231257
  H      -9.742779     10.050411      7.582060
  H      -6.448901      7.282148      7.259336
  H      -6.026526      0.855279      5.492889
  H      -7.956714      3.721413      8.259920
  H      -9.626587      5.369663      9.130344
  H     -11.306926      6.361369      7.582245
  H      -9.652879      4.038939      4.341168
71
Coordinates from ORCA-job orca E -13728.230689854823
  N      -2.067906      1.075625      5.594720
  Mo     -3.654342      2.329596      5.124696
  N      -4.563138      1.512674      6.846381
  C      -4.318327      2.327597      8.037368
  C      -2.825783      2.538497      8.120242
  N      -2.362810      3.205295      6.861205
  C      -0.931583      2.881970      6.599112
  C      -0.806838      1.404586      6.210921
  C      -2.547114      4.688501      6.962008
  C      -3.072620      5.219095      5.646110
  N      -4.143627      4.311103      5.219579
  H       0.036218      1.261675      5.516421
  H      -0.628662      0.766998      7.092628
  H      -0.592537      3.521121      5.771379
  H      -0.324645      3.111538      7.490999
  H      -3.467328      6.239904      5.755209
  H      -2.276728      5.231382      4.882470
  H      -3.281289      4.895084      7.751667
  H      -1.596752      5.173038      7.235648
  H      -4.671727      1.786451      8.932457
  H      -4.867903      3.282728      7.984743
  H      -2.335429      1.559967      8.201051
  H      -2.539871      3.146262      8.993874
  C      -2.448707     -0.018969      4.978447
  N      -3.646263      0.204025      4.394753
  C      -4.386623     -0.685922      3.648750
  O      -5.228786     -0.289152      2.839456
  C      -4.151278     -2.153248      3.860175
  C      -4.242676     -3.018601      2.760614
  C      -4.057350     -4.389492      2.934229
  C      -3.798161     -4.918648      4.203475
  C      -3.732902     -4.049746      5.292775
  Br     -3.401911     -4.753832      7.038207
  C      -3.902737     -2.674335      5.141190
  C      -5.358305      4.820887      4.943692
  N      -5.727396      6.044694      5.232740
  C      -6.963672      6.441612      4.726662
  O      -7.456453      6.029072      3.669110
  C      -7.676579      7.467129      5.554001
  C      -8.790349      8.128349      5.019338
  C      -9.508962      9.033873      5.798416
  C      -9.135857      9.282454      7.123799
  C      -8.026962      8.613408      7.644340
  Br     -7.517381      8.924281      9.464541
  C      -7.287180      7.716873      6.879865
  C      -5.734287      1.685549      6.164292
  N      -6.641788      2.605678      6.506685
  C      -7.708432      2.809080      5.670719
  O      -7.822829      2.352886      4.515842
  C      -8.736190      3.771393      6.202191
  C      -8.748576      4.187686      7.543199
  C      -9.697047      5.111471      7.984300
  C     -10.637906      5.640305      7.095385
  C     -10.609214      5.223221      5.762680
  Br    -11.882337      5.953806      4.535776
  C      -9.675196      4.300191      5.303878
  H      -1.842342     -0.927083      4.849354
  H      -4.461462     -2.598294      1.777238
  H      -4.119922     -5.061613      2.075200
  H      -3.657211     -5.991449      4.344479
  H      -3.880353     -2.016896      6.012040
  H      -6.086015      4.140331      4.472509
  H      -9.083715      7.909254      3.991647
  H     -10.379169      9.544356      5.379636
  H      -9.699926      9.982344      7.743139
  H      -6.423501      7.195376      7.291946
  H      -6.018929      0.871231      5.476115
  H      -8.002843      3.776096      8.224834
  H      -9.707059      5.432855      9.028955
  H     -11.378016      6.369325      7.428569
  H      -9.628065      3.998279      4.257276
71
Coordinates from ORCA-job orca E -13728.234364376383
  N      -2.047432      1.082189      5.595600
  Mo     -3.637500      2.336728      5.145228
  N      -4.551610      1.531047      6.836671
  C      -4.309978      2.329804      8.039612
  C      -2.818502      2.537032      8.126389
  N      -2.351318      3.213050      6.870368
  C      -0.918951      2.892705      6.599549
  C      -0.787697      1.417187      6.209969
  C      -2.534668      4.699460      6.976292
  C      -3.030094      5.234267      5.652887
  N      -4.096848      4.330892      5.211825
  H       0.056986      1.277929      5.516757
  H      -0.606409      0.781220      7.092556
  H      -0.591109      3.538080      5.772219
  H      -0.309409      3.128692      7.488062
  H      -3.420832      6.257685      5.751967
  H      -2.220752      5.242211      4.904022
  H      -3.279491      4.896227      7.758332
  H      -1.585509      5.172732      7.274153
  H      -4.664574      1.780985      8.929876
  H      -4.858415      3.286430      8.001581
  H      -2.322086      1.560949      8.195420
  H      -2.525956      3.139952      9.001371
  C      -2.450187     -0.018157      4.995793
  N      -3.646892      0.224492      4.415425
  C      -4.400113     -0.656344      3.663782
  O      -5.235500     -0.251696      2.856590
  C      -4.173484     -2.127805      3.873579
  C      -4.271713     -2.986424      2.768815
  C      -4.100929     -4.360175      2.935121
  C      -3.851328     -4.900138      4.202509
  C      -3.779272     -4.036885      5.296200
  Br     -3.464056     -4.756788      7.038717
  C      -3.932729     -2.658533      5.151835
  C      -5.309206      4.839433      4.897029
  N      -5.673465      6.063172      5.173733
  C      -6.901441      6.465078      4.643989
  O      -7.373756      6.061891      3.577192
  C      -7.646595      7.457643      5.487606
  C      -8.765329      8.109786      4.951456
  C      -9.509294      8.986818      5.739718
  C      -9.159713      9.213997      7.076086
  C      -8.048547      8.549450      7.597825
  Br     -7.574989      8.824663      9.435611
  C      -7.281661      7.683654      6.824614
  C      -5.738110      1.709523      6.159870
  N      -6.634690      2.626270      6.522507
  C      -7.698613      2.847536      5.674291
  O      -7.802620      2.418994      4.512432
  C      -8.739764      3.780554      6.233165
  C      -8.771841      4.141061      7.589756
  C      -9.739422      5.030793      8.058462
  C     -10.680313      5.581313      7.182062
  C     -10.627634      5.222840      5.833175
  Br    -11.895144      5.994691      4.621269
  C      -9.674667      4.335457      5.345331
  H      -1.862230     -0.938173      4.871929
  H      -4.486335     -2.559442      1.787770
  H      -4.167790     -5.027592      2.073059
  H      -3.723549     -5.974881      4.337849
  H      -3.905283     -2.006878      6.026556
  H      -6.011582      4.148426      4.403233
  H      -9.043379      7.905267      3.916829
  H     -10.381892      9.492821      5.320838
  H      -9.742213      9.892705      7.701356
  H      -6.415956      7.167972      7.239048
  H      -6.012958      0.911551      5.451513
  H      -8.026838      3.714828      8.262772
  H      -9.764146      5.311118      9.114282
  H     -11.434671      6.283827      7.537461
  H      -9.605561      4.085609      4.286597
71
Coordinates from ORCA-job orca E -13728.237413123426
  N      -2.031028      1.090307      5.586361
  Mo     -3.631619      2.337456      5.166360
  N      -4.544596      1.545268      6.829824
  C      -4.303112      2.326812      8.043259
  C      -2.811476      2.535850      8.129872
  N      -2.349409      3.220196      6.875218
  C      -0.917010      2.909185      6.591458
  C      -0.773742      1.436200      6.197104
  C      -2.537574      4.706674      6.987851
  C      -3.013158      5.244405      5.658385
  N      -4.068505      4.339881      5.203782
  H       0.070781      1.306257      5.502204
  H      -0.582930      0.801007      7.078337
  H      -0.604847      3.561255      5.763642
  H      -0.302275      3.152030      7.474237
  H      -3.406287      6.267238      5.751952
  H      -2.193746      5.255340      4.921094
  H      -3.292906      4.890999      7.762302
  H      -1.592782      5.174619      7.306968
  H      -4.655333      1.770311      8.929505
  H      -4.853174      3.282575      8.018005
  H      -2.307655      1.563258      8.188311
  H      -2.513488      3.135161      9.005098
  C      -2.450479     -0.015640      5.005717
  N      -3.650016      0.237593      4.436314
  C      -4.411842     -0.637981      3.684852
  O      -5.248325     -0.226365      2.884484
  C      -4.187581     -2.111524      3.889590
  C      -4.292923     -2.963231      2.780551
  C      -4.128868     -4.337917      2.938227
  C      -3.880524     -4.886443      4.201398
  C      -3.801886     -4.029524      5.298778
  Br     -3.490115     -4.762329      7.036586
  C      -3.947159     -2.650276      5.162987
  C      -5.281503      4.837694      4.865281
  N      -5.657296      6.055510      5.142632
  C      -6.892439      6.447097      4.618968
  O      -7.345773      6.072472      3.536321
  C      -7.641267      7.430238      5.471741
  C      -8.755294      8.090596      4.936935
  C      -9.498730      8.962576      5.729563
  C      -9.155599      9.175484      7.069130
  C      -8.052171      8.498818      7.589374
  Br     -7.592265      8.748116      9.434503
  C      -7.283639      7.639735      6.812168
  C      -5.744233      1.719961      6.164130
  N      -6.635224      2.634107      6.537432
  C      -7.699379      2.855535      5.681278
  O      -7.791624      2.434763      4.518052
  C      -8.739349      3.788090      6.239830
  C      -8.778029      4.140880      7.596988
  C      -9.751555      5.022298      8.066118
  C     -10.692644      5.571253      7.189796
  C     -10.631224      5.220982      5.840252
  Br    -11.901043      5.991408      4.628395
  C      -9.672246      4.343232      5.350399
  H      -1.878629     -0.945288      4.885168
  H      -4.508971     -2.530530      1.803106
  H      -4.200033     -5.000376      2.073639
  H      -3.759150     -5.961915      4.330292
  H      -3.913924     -2.004625      6.041192
  H      -5.962122      4.129681      4.365622
  H      -9.030774      7.896024      3.900334
  H     -10.366467      9.476953      5.312703
  H      -9.736302      9.851799      7.697035
  H      -6.423190      7.116958      7.226820
  H      -6.005346      0.932782      5.440685
  H      -8.033793      3.716951      8.270975
  H      -9.781508      5.298306      9.122094
  H     -11.453445      6.264837      7.546805
  H      -9.597789      4.099728      4.290977
71
Coordinates from ORCA-job orca E -13728.240245265426
  N      -2.017859      1.098206      5.576562
  Mo     -3.624572      2.341850      5.188762
  N      -4.543355      1.568644      6.827735
  C      -4.297402      2.329768      8.052092
  C      -2.803757      2.535750      8.138488
  N      -2.345457      3.225652      6.885427
  C      -0.914355      2.919702      6.590995
  C      -0.763378      1.449252      6.187980
  C      -2.534570      4.711013      7.005147
  C      -2.989633      5.253745      5.668709
  N      -4.033217      4.350460      5.195617
  H       0.081341      1.328308      5.491935
  H      -0.565871      0.811514      7.065907
  H      -0.612643      3.576789      5.763537
  H      -0.293909      3.163895      7.469090
  H      -3.383553      6.276465      5.758800
  H      -2.158863      5.267733      4.944607
  H      -3.302802      4.887634      7.768250
  H      -1.595115      5.174071      7.345501
  H      -4.650345      1.766495      8.933358
  H      -4.845244      3.286668      8.037071
  H      -2.298985      1.563437      8.189088
  H      -2.501431      3.129711      9.015295
  C      -2.452428     -0.010721      5.013319
  N      -3.654439      0.250690      4.454868
  C      -4.422403     -0.618666      3.704424
  O      -5.261206     -0.197079      2.910724
  C      -4.203465     -2.093677      3.899895
  C      -4.316625     -2.937542      2.786261
  C      -4.159871     -4.313177      2.934426
  C      -3.912134     -4.870468      4.192681
  C      -3.826025     -4.021109      5.294339
  Br     -3.515630     -4.766546      7.026888
  C      -3.963048     -2.641131      5.167999
  C      -5.241128      4.841239      4.833488
  N      -5.628218      6.056283      5.105037
  C      -6.863712      6.442369      4.579380
  O      -7.312359      6.061753      3.497791
  C      -7.626805      7.402725      5.444330
  C      -8.748866      8.054797      4.917747
  C      -9.497447      8.913992      5.717596
  C      -9.153107      9.120418      7.056722
  C      -8.044904      8.447794      7.569372
  Br     -7.586399      8.683097      9.415773
  C      -7.269803      7.602905      6.785042
  C      -5.749122      1.741435      6.173508
  N      -6.632692      2.658681      6.552873
  C      -7.694520      2.884018      5.692421
  O      -7.781359      2.458771      4.530605
  C      -8.739827      3.806728      6.251088
  C      -8.784418      4.154191      7.608098
  C      -9.770338      5.019451      8.078217
  C     -10.718707      5.556082      7.203414
  C     -10.649951      5.211927      5.853844
  Br    -11.931925      5.964603      4.644531
  C      -9.678485      4.351058      5.361879
  H      -1.898417     -0.950943      4.895509
  H      -4.533682     -2.498133      1.812725
  H      -4.236176     -4.969818      2.066761
  H      -3.797003     -5.946778      4.314503
  H      -3.922835     -2.001744      6.049849
  H      -5.905474      4.121586      4.328502
  H      -9.025124      7.865655      3.880904
  H     -10.369559      9.424514      5.307118
  H      -9.735847      9.789190      7.689631
  H      -6.403975      7.086053      7.194288
  H      -6.001312      0.963397      5.438415
  H      -8.035661      3.739682      8.281723
  H      -9.805431      5.292076      9.134148
  H     -11.491878      6.233693      7.562517
  H      -9.600841      4.110688      4.302222
71
Coordinates from ORCA-job orca E -13728.243079209537
  N      -2.008045      1.104479      5.562977
  Mo     -3.624738      2.340670      5.217345
  N      -4.547691      1.579636      6.836446
  C      -4.293972      2.314187      8.074505
  C      -2.798006      2.519838      8.156337
  N      -2.348348      3.220605      6.906593
  C      -0.918242      2.924517      6.598982
  C      -0.756645      1.459365      6.177670
  C      -2.542877      4.702998      7.038953
  C      -2.981765      5.254947      5.698290
  N      -4.010852      4.350950      5.201789
  H       0.087834      1.354486      5.478804
  H      -0.550217      0.813335      7.047445
  H      -0.627543      3.590351      5.774700
  H      -0.291007      3.164928      7.473122
  H      -3.380171      6.275627      5.790638
  H      -2.140032      5.278263      4.987285
  H      -3.325059      4.869615      7.789941
  H      -1.611033      5.165515      7.399532
  H      -4.644740      1.739127      8.948531
  H      -4.841357      3.271304      8.073598
  H      -2.292503      1.547319      8.195765
  H      -2.492898      3.104896      9.037716
  C      -2.451452     -0.005888      5.011149
  N      -3.658981      0.256264      4.466663
  C      -4.428073     -0.607849      3.715374
  O      -5.273759     -0.176919      2.931217
  C      -4.207883     -2.083574      3.891436
  C      -4.325766     -2.914759      2.769191
  C      -4.168713     -4.291513      2.901047
  C      -3.916640     -4.862291      4.151534
  C      -3.826181     -4.025776      5.261944
  Br     -3.510107     -4.789805      6.985250
  C      -3.962883     -2.644964      5.151800
  C      -5.212933      4.832044      4.818260
  N      -5.619198      6.042820      5.081391
  C      -6.849658      6.417056      4.539772
  O      -7.273501      6.038200      3.446966
  C      -7.626799      7.378199      5.388775
  C      -8.738418      8.030372      4.841447
  C      -9.495477      8.897438      5.623538
  C      -9.170702      9.110656      6.965691
  C      -8.075160      8.435333      7.499940
  Br     -7.646816      8.676070      9.351637
  C      -7.290862      7.583382      6.733435
  C      -5.756890      1.749366      6.196795
  N      -6.633517      2.668361      6.587861
  C      -7.697225      2.906558      5.735201
  O      -7.784496      2.493800      4.567485
  C      -8.736658      3.825397      6.303925
  C      -8.778252      4.156742      7.664270
  C      -9.764004      5.014591      8.146205
  C     -10.714494      5.559772      7.280136
  C     -10.647544      5.233002      5.926728
  Br    -11.930663      5.999901      4.729656
  C      -9.676961      4.378903      5.422795
  H      -1.911446     -0.953712      4.889905
  H      -4.547038     -2.464638      1.801854
  H      -4.248016     -4.938247      2.026728
  H      -3.801497     -5.939652      4.260898
  H      -3.918162     -2.015735      6.040360
  H      -5.861356      4.104119      4.303510
  H      -8.999283      7.835986      3.801772
  H     -10.358251      9.409376      5.196426
  H      -9.758594      9.787596      7.584502
  H      -6.433725      7.066270      7.159294
  H      -6.005192      0.981459      5.450564
  H      -8.027964      3.735458      8.331385
  H      -9.797064      5.274813      9.204954
  H     -11.489007      6.230052      7.649135
  H      -9.602388      4.149783      4.360582
71
Coordinates from ORCA-job orca E -13728.245948431928
  N      -1.999872      1.111598      5.545662
  Mo     -3.626005      2.339591      5.244162
  N      -4.556141      1.596490      6.850961
  C      -4.290417      2.305722      8.101071
  C      -2.791599      2.507206      8.174102
  N      -2.350352      3.215414      6.926257
  C      -0.921282      2.927075      6.606131
  C      -0.750993      1.467711      6.165544
  C      -2.549376      4.694961      7.067427
  C      -2.973215      5.254842      5.723143
  N      -3.988957      4.348789      5.204369
  H       0.093299      1.379208      5.464076
  H      -0.537187      0.811632      7.025998
  H      -0.639386      3.600563      5.784968
  H      -0.286764      3.161822      7.476608
  H      -3.376965      6.273134      5.818089
  H      -2.121472      5.287558      5.024447
  H      -3.345561      4.855075      7.805138
  H      -1.625325      5.159148      7.445361
  H      -4.639090      1.720305      8.968651
  H      -4.835203      3.264195      8.113109
  H      -2.288636      1.532666      8.204043
  H      -2.482811      3.083910      9.059658
  C      -2.449821     -0.000757      5.003861
  N      -3.665306      0.256341      4.474489
  C      -4.434432     -0.605604      3.724297
  O      -5.291086     -0.169937      2.951665
  C      -4.210159     -2.081259      3.881225
  C      -4.333710     -2.902101      2.751949
  C      -4.173041     -4.279898      2.869689
  C      -3.912015     -4.861804      4.113160
  C      -3.816060     -4.036113      5.231141
  Br     -3.487725     -4.814852      6.945571
  C      -3.955898     -2.654446      5.134870
  C      -5.186376      4.821458      4.805587
  N      -5.608859      6.028390      5.063113
  C      -6.834687      6.395142      4.510068
  O      -7.247020      6.008916      3.413961
  C      -7.623110      7.355353      5.347426
  C      -8.726416      8.008347      4.784397
  C      -9.490262      8.881294      5.553353
  C      -9.181301      9.097755      6.898617
  C      -8.095562      8.420015      7.449800
  Br     -7.691746      8.662022      9.305959
  C      -7.303552      7.563544      6.695871
  C      -5.766948      1.761788      6.223480
  N      -6.636605      2.686145      6.619365
  C      -7.699943      2.934964      5.773772
  O      -7.791700      2.524037      4.603703
  C      -8.736702      3.852653      6.344962
  C      -8.774167      4.183212      7.705801
  C      -9.763134      5.034949      8.192414
  C     -10.721305      5.573793      7.330966
  C     -10.658716      5.248687      5.976573
  Br    -11.954377      6.002795      4.786891
  C      -9.684062      4.401071      5.468162
  H      -1.922929     -0.955667      4.877931
  H      -4.562354     -2.443061      1.790383
  H      -4.256428     -4.918242      1.989461
  H      -3.794117     -5.940123      4.211591
  H      -3.905904     -2.033493      6.029007
  H      -5.827887      4.089076      4.285404
  H      -8.974555      7.810867      3.742022
  H     -10.345731      9.394484      5.113146
  H      -9.774163      9.779868      7.507205
  H      -6.453322      7.045290      7.134130
  H      -6.016446      1.000992      5.470635
  H      -8.018617      3.765367      8.369417
  H      -9.793165      5.293951      9.251703
  H     -11.500382      6.236674      7.704414
  H      -9.614446      4.170273      4.405765
71
Coordinates from ORCA-job orca E -13728.248824814191
  N      -1.996085      1.118042      5.524707
  Mo     -3.634497      2.334013      5.273255
  N      -4.568256      1.606015      6.874186
  C      -4.287634      2.289737      8.135559
  C      -2.786733      2.487540      8.193850
  N      -2.357354      3.204719      6.947567
  C      -0.928825      2.926628      6.613022
  C      -0.748895      1.474768      6.149966
  C      -2.564171      4.681586      7.096823
  C      -2.975789      5.249452      5.750834
  N      -3.978927      4.339620      5.210578
  H       0.094566      1.405899      5.445099
  H      -0.526968      0.806042      6.998575
  H      -0.657231      3.609967      5.796418
  H      -0.286900      3.154771      7.480019
  H      -3.387468      6.264166      5.849504
  H      -2.115908      5.293727      5.062787
  H      -3.372876      4.833783      7.822730
  H      -1.648202      5.150062      7.489414
  H      -4.630690      1.691692      8.996496
  H      -4.830652      3.248930      8.164631
  H      -2.285308      1.511447      8.211429
  H      -2.472272      3.055488      9.083420
  C      -2.449504      0.002994      4.989002
  N      -3.675442      0.249879      4.478283
  C      -4.443252     -0.613402      3.729132
  O      -5.315157     -0.179877      2.971143
  C      -4.205225     -2.088241      3.865549
  C      -4.332596     -2.899080      2.729121
  C      -4.159260     -4.277196      2.831663
  C      -3.881618     -4.869671      4.067179
  C      -3.781789     -4.054620      5.193091
  Br     -3.430700     -4.847120      6.896743
  C      -3.933884     -2.672644      5.111659
  C      -5.174167      4.805073      4.798613
  N      -5.608435      6.009041      5.051885
  C      -6.827451      6.372981      4.483837
  O      -7.228525      5.982654      3.383809
  C      -7.624352      7.339944      5.304618
  C      -8.713581      7.998620      4.720304
  C      -9.481893      8.883955      5.471568
  C      -9.192180      9.105699      6.820797
  C      -8.121798      8.421065      7.394517
  Br     -7.747205      8.668125      9.255966
  C      -7.324652      7.553325      6.657699
  C      -5.783462      1.766696      6.258672
  N      -6.646159      2.695614      6.660197
  C      -7.709915      2.954646      5.822385
  O      -7.808436      2.549187      4.649506
  C      -8.740016      3.878888      6.394805
  C      -8.772236      4.211402      7.756140
  C      -9.758181      5.066210      8.245406
  C     -10.718388      5.606205      7.386241
  C     -10.661417      5.280035      6.030928
  Br    -11.959880      6.033374      4.844805
  C      -9.689328      4.428970      5.520696
  H      -1.931754     -0.956135      4.853444
  H      -4.574296     -2.432032      1.774206
  H      -4.245645     -4.907091      1.945145
  H      -3.753836     -5.948333      4.153605
  H      -3.879929     -2.059998      6.011561
  H      -5.811932      4.071962      4.271680
  H      -8.946109      7.796779      3.674793
  H     -10.325502      9.402120      5.013792
  H      -9.788400      9.797868      7.415401
  H      -6.485687      7.030158      7.112373
  H      -6.039260      1.012464      5.501383
  H      -8.015212      3.791567      8.417608
  H      -9.784009      5.326051      9.305033
  H     -11.496195      6.269956      7.762100
  H      -9.624629      4.194614      4.458392
71
Coordinates from ORCA-job orca E -13728.251664664587
  N      -1.995987      1.123614      5.501960
  Mo     -3.646828      2.326208      5.302400
  N      -4.582697      1.613578      6.901096
  C      -4.286360      2.273540      8.171837
  C      -2.784073      2.466743      8.212733
  N      -2.367156      3.191546      6.967159
  C      -0.938939      2.923553      6.618698
  C      -0.750231      1.479704      6.133362
  C      -2.582915      4.666567      7.121139
  C      -2.982889      5.240908      5.773935
  N      -3.974535      4.327016      5.213946
  H       0.092559      1.430616      5.425874
  H      -0.521648      0.797526      6.969356
  H      -0.677644      3.617519      5.807702
  H      -0.290772      3.145344      7.482858
  H      -3.403637      6.251573      5.875190
  H      -2.116341      5.296532      5.095281
  H      -3.402548      4.810623      7.836468
  H      -1.674721      5.139933      7.526558
  H      -4.622287      1.662375      9.026197
  H      -4.827356      3.233162      8.220487
  H      -2.283940      1.489492      8.217047
  H      -2.461476      3.026879      9.104860
  C      -2.451957      0.005590      4.969915
  N      -3.688644      0.240768      4.480186
  C      -4.454864     -0.626605      3.732028
  O      -5.343359     -0.200837      2.990156
  C      -4.196607     -2.100151      3.850758
  C      -4.325313     -2.902620      2.708221
  C      -4.133739     -4.279882      2.796682
  C      -3.836222     -4.880669      4.024255
  C      -3.735006     -4.074568      5.157039
  Br     -3.356964     -4.877990      6.849752
  C      -3.904941     -2.693316      5.089289
  C      -5.169680      4.787594      4.790339
  N      -5.609930      5.989407      5.042447
  C      -6.823325      6.353818      4.462047
  O      -7.218232      5.960898      3.360506
  C      -7.624140      7.329802      5.269139
  C      -8.697721      7.997947      4.666227
  C      -9.467240      8.895324      5.402955
  C      -9.195351      9.118496      6.756263
  C      -8.141069      8.424041      7.349132
  Br     -7.793270      8.672025      9.215982
  C      -7.341932      7.545371      6.626456
  C      -5.805094      1.771409      6.295819
  N      -6.659712      2.706168      6.701018
  C      -7.723016      2.973628      5.866947
  O      -7.831645      2.566254      4.695279
  C      -8.746949      3.907077      6.438725
  C      -8.771942      4.248397      7.798853
  C      -9.753802      5.108989      8.288015
  C     -10.717596      5.645710      7.429962
  C     -10.668639      5.310896      6.075670
  Br    -11.973770      6.055853      4.891488
  C      -9.699566      4.454605      5.566210
  H      -1.940575     -0.955537      4.821605
  H      -4.582496     -2.429852      1.759818
  H      -4.221353     -4.902441      1.904649
  H      -3.694257     -5.958744      4.099427
  H      -3.849118     -2.088019      5.994274
  H      -5.805125      4.055158      4.257978
  H      -8.916219      7.794528      3.617714
  H     -10.298250      9.421038      4.930226
  H      -9.793177      9.819586      7.339316
  H      -6.515252      7.014421      7.095219
  H      -6.070282      1.022513      5.536615
  H      -8.012443      3.829886      8.459055
  H      -9.773715      5.375290      9.346519
  H     -11.492970      6.312841      7.805972
  H      -9.640669      4.212124      4.505058
71
Coordinates from ORCA-job orca E -13728.254566324933
  N      -1.996756      1.127007      5.482785
  Mo     -3.656510      2.320528      5.333281
  N      -4.599216      1.620477      6.921229
  C      -4.292559      2.255331      8.203909
  C      -2.788964      2.444038      8.234918
  N      -2.378916      3.176897      6.991981
  C      -0.951054      2.915791      6.634767
  C      -0.755786      1.479464      6.126860
  C      -2.600822      4.650808      7.151161
  C      -2.982552      5.234150      5.801103
  N      -3.962338      4.320102      5.216639
  H       0.089849      1.447786      5.420965
  H      -0.526489      0.783381      6.951276
  H      -0.695371      3.621086      5.831798
  H      -0.300206      3.128796      7.498861
  H      -3.409686      6.242003      5.904193
  H      -2.106097      5.299632      5.134955
  H      -3.433204      4.787029      7.854358
  H      -1.699820      5.125132      7.574197
  H      -4.623829      1.629468      9.050026
  H      -4.832307      3.215388      8.272385
  H      -2.290587      1.465403      8.226661
  H      -2.459564      2.995553      9.130518
  C      -2.454805      0.009191      4.951321
  N      -3.700226      0.237334      4.479565
  C      -4.464752     -0.631067      3.729556
  O      -5.365552     -0.208737      3.000620
  C      -4.189492     -2.103749      3.831967
  C      -4.315870     -2.897162      2.682966
  C      -4.108981     -4.273372      2.758305
  C      -3.798461     -4.882633      3.979023
  C      -3.699652     -4.085876      5.118525
  Br     -3.304220     -4.900728      6.802183
  C      -3.884417     -2.705766      5.063628
  C      -5.154584      4.776778      4.775144
  N      -5.602053      5.976901      5.021337
  C      -6.813496      6.332167      4.430583
  O      -7.204365      5.922670      3.337106
  C      -7.625477      7.310437      5.225053
  C      -8.707642      7.957969      4.617495
  C      -9.488636      8.855371      5.344304
  C      -9.217890      9.101138      6.690484
  C      -8.152027      8.431115      7.285750
  Br     -7.800425      8.719109      9.138678
  C      -7.343576      7.549882      6.574668
  C      -5.827879      1.777149      6.324749
  N      -6.675587      2.715224      6.736599
  C      -7.741065      2.992614      5.908014
  O      -7.859236      2.588696      4.736562
  C      -8.752520      3.937508      6.483872
  C      -8.764970      4.280933      7.842792
  C      -9.732447      5.153779      8.334976
  C     -10.692064      5.703636      7.480142
  C     -10.658655      5.363738      6.128156
  Br    -11.963175      6.120034      4.950202
  C      -9.705853      4.493098      5.616875
  H      -1.942431     -0.952047      4.805853
  H      -4.583334     -2.418409      1.740007
  H      -4.194731     -4.888574      1.860941
  H      -3.644686     -5.959980      4.043842
  H      -3.829738     -2.108243      5.973779
  H      -5.782894      4.040881      4.237941
  H      -8.925344      7.736298      3.574710
  H     -10.328045      9.363000      4.869426
  H      -9.825593      9.801162      7.266187
  H      -6.508832      7.036435      7.045951
  H      -6.097351      1.034880      5.560794
  H      -8.006910      3.854023      8.499635
  H      -9.743797      5.419830      9.393147
  H     -11.453181      6.383840      7.857303
  H      -9.659860      4.245047      4.557804
71
Coordinates from ORCA-job orca E -13728.257702495597
  N      -2.006435      1.130770      5.452205
  Mo     -3.673212      2.314173      5.357151
  N      -4.617282      1.623635      6.939866
  C      -4.298398      2.237555      8.229683
  C      -2.793424      2.421912      8.246299
  N      -2.393177      3.160408      7.004146
  C      -0.966435      2.905464      6.636018
  C      -0.768353      1.477001      6.106393
  C      -2.621272      4.633755      7.163749
  C      -2.988779      5.222820      5.812539
  N      -3.959977      4.311512      5.209738
  H       0.078199      1.461569      5.401129
  H      -0.538157      0.766727      6.917993
  H      -0.717576      3.622128      5.841168
  H      -0.312099      3.109841      7.499188
  H      -3.420740      6.228309      5.915897
  H      -2.107160      5.294764      5.155086
  H      -3.460915      4.763548      7.858475
  H      -1.726224      5.108541      7.598063
  H      -4.621868      1.598213      9.068496
  H      -4.836802      3.196684      8.319923
  H      -2.296540      1.442747      8.224578
  H      -2.452561      2.966444      9.142019
  C      -2.464985      0.014147      4.918542
  N      -3.718591      0.232114      4.468100
  C      -4.479165     -0.642261      3.718447
  O      -5.393165     -0.232068      3.002529
  C      -4.180096     -2.111528      3.818011
  C      -4.301783     -2.906444      2.671117
  C      -4.074396     -4.278022      2.746081
  C      -3.747930     -4.881771      3.963765
  C      -3.654094     -4.083553      5.101039
  Br     -3.237358     -4.891092      6.781463
  C      -3.859120     -2.708148      5.046337
  C      -5.148579      4.771404      4.755990
  N      -5.591851      5.971381      5.003567
  C      -6.794650      6.331652      4.394245
  O      -7.170481      5.928181      3.290482
  C      -7.612645      7.312543      5.179494
  C      -8.673712      7.973745      4.546638
  C      -9.464410      8.869077      5.263211
  C      -9.225050      9.099167      6.623964
  C      -8.175505      8.420223      7.242784
  Br     -7.862010      8.697141      9.113909
  C      -7.358462      7.539630      6.542351
  C      -5.854322      1.783689      6.352509
  N      -6.693306      2.725209      6.772415
  C      -7.755161      3.017702      5.941019
  O      -7.872670      2.629452      4.764169
  C      -8.761835      3.961665      6.530674
  C      -8.780087      4.278679      7.898627
  C      -9.743848      5.148693      8.405495
  C     -10.691794      5.725600      7.555988
  C     -10.654475      5.408955      6.195534
  Br    -11.951108      6.193510      5.026454
  C      -9.706256      4.540187      5.669218
  H      -1.932891     -0.937861      4.791472
  H      -4.581899     -2.433115      1.730300
  H      -4.156598     -4.894284      1.850556
  H      -3.578347     -5.955398      4.028171
  H      -3.807887     -2.110293      5.955204
  H      -5.770891      4.037164      4.213581
  H      -8.868183      7.762524      3.493057
  H     -10.289568      9.385944      4.770355
  H      -9.844786      9.792713      7.192652
  H      -6.538589      7.016092      7.032226
  H      -6.131901      1.047383      5.586619
  H      -8.030975      3.831712      8.551569
  H      -9.762280      5.390412      9.471307
  H     -11.446680      6.408894      7.943951
  H      -9.655999      4.311510      4.602357
71
Coordinates from ORCA-job orca E -13728.260133058324
  N      -2.031171      1.137885      5.423680
  Mo     -3.707766      2.299655      5.385056
  N      -4.643788      1.623342      6.980451
  C      -4.308983      2.228928      8.266516
  C      -2.803042      2.413304      8.258601
  N      -2.420381      3.148653      7.009836
  C      -0.994371      2.903437      6.626658
  C      -0.792610      1.482267      6.082040
  C      -2.660758      4.621058      7.158794
  C      -3.026747      5.203346      5.808085
  N      -3.991204      4.288612      5.200992
  H       0.052077      1.482151      5.375527
  H      -0.557194      0.761746      6.882463
  H      -0.756722      3.628002      5.835609
  H      -0.333064      3.105004      7.485992
  H      -3.467805      6.205034      5.910415
  H      -2.147397      5.281613      5.152329
  H      -3.502127      4.747818      7.848733
  H      -1.772541      5.103609      7.592233
  H      -4.618469      1.581911      9.102894
  H      -4.847268      3.183928      8.374630
  H      -2.306351      1.435041      8.229535
  H      -2.447924      2.958853      9.147432
  C      -2.485507      0.016305      4.891623
  N      -3.748186      0.210146      4.465016
  C      -4.500568     -0.680049      3.720874
  O      -5.432240     -0.292381      3.020746
  C      -4.159554     -2.142560      3.810566
  C      -4.273864     -2.933431      2.660074
  C      -4.010011     -4.298797      2.723661
  C      -3.653669     -4.901257      3.933402
  C      -3.567320     -4.107331      5.074896
  Br     -3.110226     -4.914330      6.745247
  C      -3.808960     -2.737747      5.031235
  C      -5.180688      4.753350      4.756032
  N      -5.607525      5.956864      5.009950
  C      -6.820001      6.325211      4.425888
  O      -7.231301      5.914564      3.341871
  C      -7.596554      7.332070      5.213213
  C      -8.657945      8.007634      4.597571
  C      -9.410197      8.925170      5.317739
  C      -9.132441      9.163327      6.664861
  C      -8.080361      8.471524      7.266926
  Br     -7.712736      8.764769      9.122246
  C      -7.301160      7.569050      6.561480
  C      -5.888932      1.780028      6.399868
  N      -6.722711      2.727575      6.810789
  C      -7.786011      2.995240      5.973228
  O      -7.912075      2.557977      4.821326
  C      -8.790276      3.963322      6.527137
  C      -8.794802      4.353074      7.867881
  C      -9.760277      5.243143      8.334754
  C     -10.728444      5.763538      7.472881
  C     -10.706485      5.370401      6.140811
  Br    -12.040332      6.064483      4.957402
  C      -9.750599      4.486815      5.652559
  H      -1.911825     -0.913929      4.797537
  H      -4.577373     -2.462464      1.725060
  H      -4.087125     -4.911522      1.824852
  H      -3.455663     -5.970454      3.988954
  H      -3.763168     -2.144427      5.943901
  H      -5.808308      4.022110      4.224204
  H      -8.883139      7.788800      3.555147
  H     -10.237529      9.452546      4.839592
  H      -9.726305      9.869961      7.237209
  H      -6.480353      7.034256      7.037188
  H      -6.177397      1.039128      5.645039
  H      -8.032678      3.947489      8.531756
  H      -9.766000      5.542535      9.379119
  H     -11.485607      6.463090      7.829773
  H      -9.709524      4.200758      4.605759
71
Coordinates from ORCA-job orca E -13728.262757324295
  N      -2.029822      1.145879      5.408568
  Mo     -3.707139      2.297703      5.422434
  N      -4.652047      1.631743      7.009508
  C      -4.307902      2.214968      8.303407
  C      -2.801310      2.394757      8.288227
  N      -2.422945      3.133268      7.041077
  C      -0.998430      2.890575      6.652734
  C      -0.796069      1.477822      6.084491
  C      -2.667841      4.605000      7.191799
  C      -3.015310      5.193330      5.834668
  N      -3.970345      4.280299      5.204162
  H       0.053682      1.490587      5.384604
  H      -0.567405      0.742416      6.872602
  H      -0.760981      3.625502      5.872605
  H      -0.336694      3.079543      7.513871
  H      -3.460787      6.193185      5.936041
  H      -2.125257      5.278411      5.191999
  H      -3.520775      4.726831      7.869755
  H      -1.786360      5.088474      7.641712
  H      -4.613137      1.553631      9.130306
  H      -4.843466      3.169019      8.432056
  H      -2.309043      1.414510      8.250023
  H      -2.438724      2.933577      9.178168
  C      -2.488095      0.024609      4.870746
  N      -3.751846      0.212113      4.463849
  C      -4.505260     -0.678956      3.718952
  O      -5.451135     -0.291474      3.037258
  C      -4.156046     -2.141218      3.789926
  C      -4.282073     -2.921221      2.631522
  C      -4.013809     -4.287931      2.676609
  C      -3.641137     -4.902880      3.876047
  C      -3.543174     -4.119966      5.026282
  Br     -3.064544     -4.944701      6.683197
  C      -3.789384     -2.748897      5.000846
  C      -5.155816      4.744029      4.740226
  N      -5.592850      5.948426      4.981672
  C      -6.797258      6.306200      4.370549
  O      -7.181874      5.884742      3.277860
  C      -7.602012      7.309442      5.142351
  C      -8.667029      7.961351      4.509999
  C      -9.448668      8.870976      5.216893
  C      -9.193997      9.127568      6.565247
  C      -8.136716      8.462296      7.183245
  Br     -7.795734      8.787737      9.038015
  C      -7.330633      7.565159      6.493138
  C      -5.897726      1.795133      6.435976
  N      -6.721529      2.749518      6.854167
  C      -7.781567      3.037860      6.017803
  O      -7.909630      2.619485      4.855133
  C      -8.778572      4.006332      6.587058
  C      -8.785482      4.370720      7.940392
  C      -9.744091      5.261242      8.423603
  C     -10.702204      5.808327      7.566184
  C     -10.678368      5.439754      6.220893
  Br    -12.000539      6.166902      5.043281
  C      -9.731345      4.554119      5.717050
  H      -1.909792     -0.905651      4.779857
  H      -4.598828     -2.441311      1.704723
  H      -4.100758     -4.891813      1.771196
  H      -3.439909     -5.973564      3.917357
  H      -3.734940     -2.164895      5.920452
  H      -5.774253      4.008459      4.197519
  H      -8.873450      7.729301      3.466363
  H     -10.279396      9.377847      4.726039
  H      -9.810781      9.828277      7.127016
  H      -6.506524      7.050820      6.981833
  H      -6.193927      1.058983      5.678168
  H      -8.031323      3.943908      8.600687
  H      -9.753388      5.539199      9.478276
  H     -11.451981      6.509849      7.935496
  H      -9.692058      4.283543      4.661582
71
Coordinates from ORCA-job orca E -13728.264640267542
  N      -2.041757      1.155863      5.382205
  Mo     -3.730200      2.285081      5.462974
  N      -4.666162      1.620483      7.046908
  C      -4.308931      2.181563      8.348915
  C      -2.802892      2.368315      8.316697
  N      -2.442862      3.114682      7.067988
  C      -1.019487      2.884155      6.663796
  C      -0.811001      1.481109      6.069777
  C      -2.701253      4.584220      7.223967
  C      -3.043343      5.176199      5.865544
  N      -3.986007      4.258304      5.216910
  H       0.041737      1.511498      5.372237
  H      -0.580969      0.731225      6.844895
  H      -0.791489      3.633107      5.892684
  H      -0.351486      3.062575      7.522536
  H      -3.498622      6.171223      5.971077
  H      -2.148087      5.275192      5.231299
  H      -3.561987      4.695642      7.895290
  H      -1.828232      5.074781      7.684634
  H      -4.599153      1.501573      9.167994
  H      -4.848707      3.131316      8.504116
  H      -2.307359      1.388685      8.265549
  H      -2.430975      2.902007      9.206541
  C      -2.501466      0.033502      4.840806
  N      -3.771446      0.206866      4.461017
  C      -4.523020     -0.689440      3.719081
  O      -5.487182     -0.309667      3.057305
  C      -4.148435     -2.145834      3.767646
  C      -4.269843     -2.913647      2.601303
  C      -3.973767     -4.275088      2.627699
  C      -3.578413     -4.897038      3.816533
  C      -3.486130     -4.126930      4.974865
  Br     -2.977285     -4.961424      6.617789
  C      -3.758940     -2.761074      4.967860
  C      -5.170533      4.716340      4.744817
  N      -5.611613      5.920965      4.976805
  C      -6.807831      6.279860      4.348963
  O      -7.185467      5.846764      3.258823
  C      -7.609555      7.302235      5.094126
  C      -8.656233      7.960713      4.434097
  C      -9.433763      8.893613      5.113467
  C      -9.193567      9.166255      6.462493
  C      -8.154249      8.493963      7.108320
  Br     -7.829342      8.844294      8.961577
  C      -7.352633      7.573932      6.445832
  C      -5.916581      1.782645      6.486827
  N      -6.735369      2.739460      6.912888
  C      -7.799913      3.032462      6.084735
  O      -7.938400      2.612871      4.922215
  C      -8.780955      4.016386      6.651824
  C      -8.772520      4.391498      8.001674
  C      -9.711968      5.300442      8.480599
  C     -10.665090      5.855465      7.621888
  C     -10.658544      5.474524      6.280730
  Br    -11.974454      6.211687      5.101828
  C      -9.732433      4.569643      5.782110
  H      -1.917670     -0.893088      4.743255
  H      -4.603094     -2.428636      1.683013
  H      -4.055981     -4.869012      1.716186
  H      -3.355370     -5.963361      3.843468
  H      -3.707315     -2.187930      5.893417
  H      -5.782826      3.977736      4.196648
  H      -8.849969      7.717551      3.389247
  H     -10.249477      9.406763      4.600009
  H      -9.807622      9.885459      7.003078
  H      -6.542504      7.054542      6.956510
  H      -6.216875      1.048529      5.727859
  H      -8.020909      3.958990      8.661941
  H      -9.709845      5.587423      9.532789
  H     -11.397185      6.572374      7.986655
  H      -9.706755      4.288390      4.730200
71
Coordinates from ORCA-job orca E -13728.266253263108
  N      -2.049562      1.167272      5.355116
  Mo     -3.735758      2.281712      5.484885
  N      -4.675595      1.636166      7.071665
  C      -4.305524      2.188754      8.373045
  C      -2.798898      2.373178      8.329785
  N      -2.446325      3.110087      7.073686
  C      -1.025548      2.876356      6.664226
  C      -0.824570      1.477483      6.060975
  C      -2.708751      4.579695      7.219211
  C      -3.040415      5.168066      5.857061
  N      -3.975729      4.249708      5.195041
  H       0.036169      1.506957      5.374942
  H      -0.609454      0.720723      6.832395
  H      -0.795578      3.629001      5.899273
  H      -0.355397      3.045691      7.522852
  H      -3.499908      6.161456      5.960353
  H      -2.139925      5.271889      5.230889
  H      -3.575656      4.691101      7.882473
  H      -1.841134      5.073132      7.687715
  H      -4.587474      1.501829      9.188012
  H      -4.841456      3.136487      8.543690
  H      -2.307675      1.392179      8.279458
  H      -2.415810      2.910706      9.212114
  C      -2.513649      0.040876      4.817257
  N      -3.787570      0.204159      4.455367
  C      -4.540877     -0.701025      3.721872
  O      -5.513443     -0.329574      3.071173
  C      -4.153666     -2.152415      3.767059
  C      -4.270838     -2.919186      2.601046
  C      -3.961253     -4.276528      2.624221
  C      -3.557306     -4.895384      3.809781
  C      -3.470260     -4.126361      4.967508
  Br     -2.950959     -4.957379      6.606637
  C      -3.755616     -2.764279      4.963676
  C      -5.157325      4.712745      4.718921
  N      -5.592463      5.917838      4.952448
  C      -6.790769      6.280001      4.331407
  O      -7.171857      5.849184      3.241861
  C      -7.592295      7.295113      5.093175
  C      -8.655125      7.943422      4.454012
  C      -9.435923      8.863723      5.152177
  C      -9.181490      9.135665      6.499063
  C      -8.125164      8.475878      7.123149
  Br     -7.777711      8.829124      8.972364
  C      -7.321181      7.566736      6.442523
  C      -5.924053      1.803382      6.512302
  N      -6.735140      2.771832      6.927139
  C      -7.794331      3.060113      6.088687
  O      -7.930338      2.622006      4.932758
  C      -8.782529      4.044047      6.643203
  C      -8.781933      4.434432      7.990072
  C      -9.736144      5.336767      8.460333
  C     -10.696253      5.869606      7.595750
  C     -10.680557      5.473968      6.256879
  Br    -12.008277      6.177591      5.070620
  C      -9.740064      4.575482      5.766513
  H      -1.919801     -0.881874      4.731700
  H      -4.610212     -2.437109      1.685391
  H      -4.039391     -4.869658      1.713257
  H      -3.323890     -5.958494      3.834689
  H      -3.707248     -2.192708      5.888920
  H      -5.769951      3.973907      4.175115
  H      -8.859936      7.701575      3.410831
  H     -10.264706      9.367450      4.655305
  H      -9.797683      9.844763      7.054150
  H      -6.498881      7.056172      6.937642
  H      -6.229984      1.065074      5.760715
  H      -8.027287      4.016886      8.656151
  H      -9.741763      5.634118      9.511217
  H     -11.441416      6.580404      7.954782
  H      -9.711078      4.279079      4.717667
71
Coordinates from ORCA-job orca E -13728.267646055243
  N      -2.062871      1.178145      5.339953
  Mo     -3.756513      2.266247      5.534067
  N      -4.683116      1.621893      7.127820
  C      -4.299144      2.163905      8.430349
  C      -2.793919      2.359014      8.368538
  N      -2.460549      3.094846      7.105095
  C      -1.041589      2.867933      6.680852
  C      -0.842727      1.475418      6.062111
  C      -2.737258      4.562419      7.248195
  C      -3.069879      5.150536      5.887939
  N      -3.994329      4.226884      5.214303
  H       0.025695      1.509243      5.385517
  H      -0.638126      0.709348      6.827463
  H      -0.817430      3.630065      5.922954
  H      -0.364696      3.026957      7.536358
  H      -3.539243      6.138666      5.995672
  H      -2.168714      5.267711      5.265909
  H      -3.607544      4.664765      7.908517
  H      -1.877338      5.064234      7.721601
  H      -4.562822      1.463637      9.240154
  H      -4.838663      3.105071      8.622957
  H      -2.298069      1.380044      8.314122
  H      -2.400965      2.900603      9.243712
  C      -2.527288      0.049979      4.803038
  N      -3.809279      0.199129      4.464536
  C      -4.565607     -0.712866      3.738403
  O      -5.559080     -0.347613      3.115447
  C      -4.152017     -2.157844      3.750714
  C      -4.285620     -2.904886      2.570909
  C      -3.951597     -4.258075      2.559095
  C      -3.505566     -4.892532      3.723901
  C      -3.401231     -4.143368      4.896351
  Br     -2.823244     -4.997196      6.507234
  C      -3.711103     -2.784995      4.927371
  C      -5.176627      4.687686      4.730635
  N      -5.613914      5.894219      4.951709
  C      -6.804668      6.255442      4.312817
  O      -7.172678      5.817812      3.219667
  C      -7.605488      7.286771      5.049469
  C      -8.657711      7.932000      4.387789
  C      -9.433393      8.874437      5.058488
  C      -9.184147      9.172399      6.400669
  C      -8.139539      8.513596      7.048098
  Br     -7.798866      8.900231      8.892160
  C      -7.341436      7.582046      6.395130
  C      -5.932909      1.791685      6.573978
  N      -6.737785      2.768299      6.986389
  C      -7.798791      3.055364      6.149233
  O      -7.944567      2.604372      4.998386
  C      -8.774460      4.055884      6.694346
  C      -8.758776      4.468893      8.034076
  C      -9.700336      5.387412      8.495667
  C     -10.662745      5.913298      7.629311
  C     -10.662113      5.495515      6.297402
  Br    -11.990956      6.192673      5.107819
  C      -9.734892      4.580812      5.815646
  H      -1.925933     -0.866866      4.710791
  H      -4.657953     -2.410956      1.671649
  H      -4.043460     -4.836027      1.637019
  H      -3.252576     -5.953067      3.721667
  H      -3.647052     -2.229174      5.864284
  H      -5.783618      3.944823      4.183417
  H      -8.856923      7.672003      3.348387
  H     -10.253112      9.376559      4.543526
  H      -9.795477      9.899960      6.934264
  H      -6.527843      7.073433      6.908630
  H      -6.244397      1.049427      5.828157
  H      -8.002354      4.056801      8.701411
  H      -9.693477      5.703726      9.540471
  H     -11.398083      6.636301      7.981583
  H      -9.719064      4.265666      4.772051
71
Coordinates from ORCA-job orca E -13728.268789603597
  N      -2.070597      1.192920      5.314222
  Mo     -3.771541      2.255130      5.562851
  N      -4.688564      1.611462      7.161167
  C      -4.297510      2.146250      8.465218
  C      -2.794055      2.353181      8.392300
  N      -2.473706      3.086112      7.122880
  C      -1.056142      2.863826      6.689845
  C      -0.859318      1.475647      6.059483
  C      -2.762024      4.551545      7.262477
  C      -3.089538      5.140114      5.900236
  N      -4.002752      4.211726      5.214730
  H       0.021398      1.508681      5.397766
  H      -0.672888      0.701733      6.822003
  H      -0.834018      3.633220      5.938364
  H      -0.375302      3.013165      7.543750
  H      -3.567646      6.123996      6.009828
  H      -2.184712      5.268632      5.284462
  H      -3.639321      4.646261      7.916312
  H      -1.909971      5.060400      7.744716
  H      -4.546810      1.434697      9.270086
  H      -4.842237      3.081135      8.672618
  H      -2.292603      1.376660      8.338855
  H      -2.397579      2.901345      9.261510
  C      -2.534022      0.063334      4.781420
  N      -3.820058      0.203758      4.455496
  C      -4.574716     -0.713191      3.733119
  O      -5.579188     -0.353855      3.125209
  C      -4.150694     -2.153409      3.736184
  C      -4.270337     -2.892373      2.551787
  C      -3.922084     -4.241176      2.531908
  C      -3.477229     -4.879424      3.693458
  C      -3.388133     -4.138902      4.870190
  Br     -2.812589     -4.998473      6.476733
  C      -3.710770     -2.784416      4.909173
  C      -5.184456      4.670646      4.725928
  N      -5.621309      5.877901      4.938691
  C      -6.809034      6.240768      4.296258
  O      -7.177763      5.797338      3.208560
  C      -7.605831      7.279717      5.024633
  C      -8.656920      7.923467      4.358710
  C      -9.426127      8.877248      5.021188
  C      -9.171628      9.188425      6.359966
  C      -8.129183      8.530167      7.011616
  Br     -7.781472      8.932916      8.850741
  C      -7.337331      7.587340      6.366561
  C      -5.936883      1.781066      6.606511
  N      -6.738792      2.764617      7.012148
  C      -7.803945      3.046064      6.179801
  O      -7.959177      2.583654      5.033773
  C      -8.770460      4.058538      6.718700
  C      -8.735812      4.494794      8.050075
  C      -9.669837      5.422472      8.508238
  C     -10.643426      5.934545      7.646285
  C     -10.662099      5.494331      6.322960
  Br    -12.005679      6.174393      5.140266
  C      -9.742873      4.569805      5.844904
  H      -1.936735     -0.854401      4.675574
  H      -4.640881     -2.395511      1.655572
  H      -4.001501     -4.812601      1.606374
  H      -3.213376     -5.936695      3.685138
  H      -3.658153     -2.235719      5.848717
  H      -5.789993      3.925294      4.181032
  H      -8.859412      7.654433      3.322085
  H     -10.244489      9.378528      4.502506
  H      -9.777033      9.925828      6.887606
  H      -6.525549      7.079390      6.884147
  H      -6.249853      1.032419      5.867631
  H      -7.970535      4.093627      8.713957
  H      -9.647550      5.757339      9.546399
  H     -11.373224      6.663779      7.995577
  H      -9.743978      4.235141      4.808164
71
Coordinates from ORCA-job orca E -13728.269726570288
  N      -2.086868      1.204053      5.292426
  Mo     -3.794388      2.239346      5.594732
  N      -4.692767      1.592504      7.205523
  C      -4.293372      2.130702      8.505070
  C      -2.791894      2.350589      8.417293
  N      -2.487077      3.075956      7.138736
  C      -1.071646      2.855489      6.693113
  C      -0.882227      1.469848      6.057495
  C      -2.785611      4.539841      7.270818
  C      -3.115191      5.125484      5.910163
  N      -4.022512      4.194249      5.221406
  H       0.010080      1.494344      5.411000
  H      -0.717747      0.691136      6.820565
  H      -0.853461      3.629726      5.944919
  H      -0.383730      2.997090      7.543182
  H      -3.599946      6.105851      6.021891
  H      -2.211895      5.262609      5.295094
  H      -3.663330      4.628836      7.923829
  H      -1.938675      5.055043      7.753768
  H      -4.524849      1.412170      9.308733
  H      -4.843792      3.059003      8.724496
  H      -2.283114      1.377541      8.367044
  H      -2.389575      2.910250      9.276458
  C      -2.551865      0.072425      4.766911
  N      -3.844470      0.205696      4.454754
  C      -4.602359     -0.719662      3.743729
  O      -5.620851     -0.371479      3.155228
  C      -4.155477     -2.152947      3.731707
  C      -4.279458     -2.883825      2.542272
  C      -3.909366     -4.226048      2.506223
  C      -3.437689     -4.865713      3.656530
  C      -3.343805     -4.133258      4.838374
  Br     -2.730099     -4.995722      6.429299
  C      -3.687998     -2.784959      4.893468
  C      -5.203330      4.657057      4.730784
  N      -5.631201      5.867513      4.936275
  C      -6.814424      6.236825      4.287043
  O      -7.174884      5.800542      3.191425
  C      -7.611819      7.275320      5.016459
  C      -8.671318      7.908673      4.354640
  C      -9.438230      8.864025      5.016295
  C      -9.171481      9.190164      6.349246
  C      -8.120767      8.542383      6.996665
  Br     -7.752450      8.970166      8.825773
  C      -7.332999      7.595397      6.353486
  C      -5.940711      1.766184      6.645404
  N      -6.736784      2.760723      7.038054
  C      -7.802342      3.033128      6.202836
  O      -7.966417      2.547770      5.069078
  C      -8.758926      4.063840      6.724964
  C      -8.713431      4.528096      8.046339
  C      -9.636643      5.472188      8.488945
  C     -10.609141      5.974576      7.620229
  C     -10.637824      5.507402      6.306628
  Br    -11.977951      6.177325      5.113587
  C      -9.731655      4.564143      5.845094
  H      -1.950275     -0.841597      4.652902
  H      -4.670974     -2.385929      1.654983
  H      -3.992182     -4.791551      1.577029
  H      -3.156310     -5.917908      3.635514
  H      -3.629892     -2.242525      5.836944
  H      -5.809163      3.910855      4.189597
  H      -8.881614      7.630535      3.321737
  H     -10.263188      9.357254      4.500977
  H      -9.772902      9.931150      6.875302
  H      -6.514504      7.096304      6.867913
  H      -6.259529      1.006687      5.920806
  H      -7.948216      4.135630      8.715467
  H      -9.606325      5.828172      9.519808
  H     -11.329606      6.717250      7.956739
  H      -9.743123      4.206835      4.816128
71
Coordinates from ORCA-job orca E -13728.270486801970
  N      -2.089945      1.219690      5.276760
  Mo     -3.805911      2.229202      5.627593
  N      -4.688759      1.573286      7.241635
  C      -4.287674      2.111043      8.541045
  C      -2.788178      2.343619      8.447353
  N      -2.494058      3.067062      7.165575
  C      -1.080589      2.849166      6.710457
  C      -0.894964      1.467042      6.065758
  C      -2.800976      4.529051      7.296701
  C      -3.126150      5.117859      5.934705
  N      -4.025543      4.184674      5.237384
  H       0.009982      1.484878      5.436271
  H      -0.754495      0.681141      6.826651
  H      -0.865753      3.628301      5.966664
  H      -0.387760      2.982940      7.557521
  H      -3.616930      6.095077      6.047686
  H      -2.220361      5.263648      5.324460
  H      -3.684061      4.610345      7.943950
  H      -1.960226      5.048376      7.787253
  H      -4.507743      1.386011      9.342072
  H      -4.845482      3.033788      8.766390
  H      -2.270653      1.375076      8.399121
  H      -2.387978      2.911464      9.302468
  C      -2.558709      0.088451      4.756950
  N      -3.855276      0.222531      4.454647
  C      -4.619467     -0.704338      3.752105
  O      -5.651631     -0.360465      3.184499
  C      -4.161893     -2.135369      3.722040
  C      -4.299329     -2.856862      2.526855
  C      -3.923428     -4.197565      2.473683
  C      -3.431526     -4.845038      3.612259
  C      -3.323314     -4.121957      4.800292
  Br     -2.680662     -4.995625      6.374924
  C      -3.673748     -2.775140      4.872385
  C      -5.203497      4.645886      4.734256
  N      -5.630840      5.858453      4.925333
  C      -6.810454      6.224091      4.267984
  O      -7.163645      5.782364      3.175902
  C      -7.608651      7.271017      4.980938
  C      -8.667214      7.896288      4.308713
  C      -9.432749      8.862052      4.955184
  C      -9.165761      9.207229      6.283042
  C      -8.116930      8.566316      6.941052
  Br     -7.755042      9.012770      8.768421
  C      -7.329955      7.609449      6.312449
  C      -5.935010      1.751574      6.673118
  N      -6.722418      2.758003      7.055271
  C      -7.788311      3.028970      6.221221
  O      -7.964708      2.528455      5.096658
  C      -8.742573      4.064203      6.744176
  C      -8.679328      4.550694      8.057177
  C      -9.606006      5.493286      8.504060
  C     -10.601991      5.971281      7.648612
  C     -10.646930      5.483674      6.342868
  Br    -12.018126      6.121003      5.168243
  C      -9.735003      4.542620      5.876296
  H      -1.968531     -0.830440      4.622076
  H      -4.707855     -2.353068      1.649130
  H      -4.017649     -4.756113      1.540058
  H      -3.145418     -5.896293      3.577458
  H      -3.603942     -2.239650      5.820630
  H      -5.806359      3.895411      4.195346
  H      -8.878184      7.602826      3.280946
  H     -10.257735      9.348137      4.432830
  H      -9.766341      9.956349      6.798397
  H      -6.513654      7.115277      6.835921
  H      -6.260070      0.983810      5.960447
  H      -7.897072      4.176875      8.716742
  H      -9.559455      5.867585      9.527712
  H     -11.328366      6.710889      7.989502
  H      -9.760592      4.168136      4.853068
71
Coordinates from ORCA-job orca E -13728.271252998344
  N      -2.100336      1.241426      5.251520
  Mo     -3.827020      2.216575      5.650625
  N      -4.684033      1.534562      7.272676
  C      -4.284426      2.079203      8.568790
  C      -2.788652      2.333113      8.467957
  N      -2.508529      3.056548      7.183316
  C      -1.096874      2.846859      6.716682
  C      -0.913242      1.470697      6.061038
  C      -2.826275      4.516144      7.313693
  C      -3.155153      5.104395      5.953501
  N      -4.051755      4.169670      5.254913
  H       0.002294      1.484480      5.446898
  H      -0.794416      0.676463      6.816833
  H      -0.889032      3.632645      5.977992
  H      -0.398616      2.974121      7.560032
  H      -3.651519      6.078531      6.069314
  H      -2.251065      5.257596      5.342833
  H      -3.709904      4.590627      7.960806
  H      -1.989711      5.041858      7.804207
  H      -4.487673      1.347466      9.368420
  H      -4.854376      2.992504      8.800662
  H      -2.258359      1.371487      8.420961
  H      -2.392951      2.909980      9.318772
  C      -2.567459      0.111480      4.729922
  N      -3.866105      0.240287      4.436488
  C      -4.629838     -0.692884      3.740487
  O      -5.670889     -0.359740      3.186230
  C      -4.162524     -2.121429      3.709886
  C      -4.286481     -2.841253      2.513732
  C      -3.903301     -4.179581      2.461361
  C      -3.418686     -4.826695      3.601515
  C      -3.325471     -4.105806      4.790535
  Br     -2.694543     -4.979692      6.367712
  C      -3.682832     -2.761162      4.861653
  C      -5.227012      4.634926      4.748023
  N      -5.644246      5.852881      4.927468
  C      -6.816919      6.224829      4.259725
  O      -7.162895      5.782761      3.165115
  C      -7.618150      7.273519      4.968313
  C      -8.685633      7.884260      4.296920
  C      -9.453502      8.851251      4.938925
  C      -9.178859      9.213861      6.260819
  C      -8.120284      8.588496      6.918093
  Br     -7.746145      9.062219      8.737004
  C      -7.332135      7.629094      6.294235
  C      -5.928163      1.717464      6.693659
  N      -6.710911      2.732666      7.067176
  C      -7.781270      2.997159      6.238026
  O      -7.965437      2.490730      5.115392
  C      -8.718462      4.053678      6.751887
  C      -8.632896      4.566905      8.053524
  C      -9.541322      5.529783      8.490805
  C     -10.542477      6.001422      7.637438
  C     -10.610411      5.486169      6.343522
  Br    -11.988642      6.113949      5.171635
  C      -9.716131      4.525004      5.886380
  H      -1.970377     -0.799802      4.581347
  H      -4.689366     -2.338400      1.635039
  H      -3.986358     -4.736601      1.527073
  H      -3.127486     -5.876356      3.567196
  H      -3.626389     -2.228092      5.810475
  H      -5.831923      3.884996      4.210732
  H      -8.901693      7.578028      3.273785
  H     -10.286263      9.325008      4.417768
  H      -9.780940      9.964422      6.772639
  H      -6.508594      7.146892      6.817081
  H      -6.262223      0.936135      5.999829
  H      -7.846257      4.198624      8.711104
  H      -9.475936      5.925946      9.504997
  H     -11.253825      6.757505      7.970326
  H      -9.760278      4.128966      4.871907
71
Coordinates from ORCA-job orca E -13728.272039481095
  N      -2.110841      1.262954      5.229885
  Mo     -3.848479      2.205443      5.672030
  N      -4.678114      1.491054      7.295346
  C      -4.283278      2.042167      8.590298
  C      -2.790945      2.316221      8.487853
  N      -2.522800      3.043793      7.204153
  C      -1.113778      2.843103      6.725421
  C      -0.930755      1.474291      6.056857
  C      -2.847227      4.501242      7.339248
  C      -3.178786      5.092372      5.980677
  N      -4.074507      4.158028      5.280127
  H      -0.007061      1.486481      5.455327
  H      -0.830334      0.670730      6.805220
  H      -0.914843      3.634643      5.990769
  H      -0.409614      2.966038      7.564362
  H      -3.677864      6.064862      6.099457
  H      -2.275473      5.250800      5.370112
  H      -3.731761      4.570039      7.985752
  H      -2.013129      5.030002      7.830794
  H      -4.474287      1.306771      9.389822
  H      -4.865792      2.947238      8.823162
  H      -2.247805      1.361992      8.440929
  H      -2.403789      2.898518      9.339025
  C      -2.581711      0.134867      4.704999
  N      -3.881427      0.264451      4.421113
  C      -4.649670     -0.673022      3.735799
  O      -5.699685     -0.349079      3.194676
  C      -4.172459     -2.099050      3.701789
  C      -4.296257     -2.820817      2.507561
  C      -3.903385     -4.155953      2.455945
  C      -3.409304     -4.797846      3.594503
  C      -3.316153     -4.074997      4.781714
  Br     -2.670925     -4.940914      6.356617
  C      -3.682891     -2.733562      4.851746
  C      -5.243270      4.626792      4.763783
  N      -5.651945      5.848929      4.932219
  C      -6.817431      6.224926      4.253980
  O      -7.149951      5.787229      3.150705
  C      -7.623713      7.275173      4.956255
  C      -8.699952      7.869415      4.284008
  C      -9.473171      8.836711      4.919992
  C      -9.193220      9.217998      6.235453
  C      -8.123902      8.611435      6.892651
  Br     -7.737753      9.117875      8.698268
  C      -7.332447      7.649792      6.276123
  C      -5.919015      1.679636      6.703708
  N      -6.692883      2.707495      7.067155
  C      -7.767080      2.969814      6.244714
  O      -7.972578      2.442481      5.136922
  C      -8.691569      4.040629      6.753734
  C      -8.580842      4.580605      8.042362
  C      -9.473738      5.559415      8.472170
  C     -10.484022      6.021600      7.623746
  C     -10.578055      5.478442      6.343493
  Br    -11.968150      6.092015      5.178050
  C      -9.700540      4.499974      5.895131
  H      -1.984853     -0.774092      4.540087
  H      -4.706091     -2.322340      1.630024
  H      -3.985951     -4.714399      1.523182
  H      -3.110341     -5.844692      3.560284
  H      -3.625302     -2.198477      5.798912
  H      -5.850898      3.877447      4.229711
  H      -8.918778      7.549448      3.265083
  H     -10.313632      9.296582      4.398547
  H      -9.798178      9.970258      6.741557
  H      -6.500445      7.182650      6.798539
  H      -6.265526      0.884697      6.032589
  H      -7.785961      4.220464      8.694849
  H      -9.387944      5.977366      9.476093
  H     -11.181043      6.791507      7.949541
  H      -9.764262      4.083112      4.890639
71
Coordinates from ORCA-job orca E -13728.272914699177
  N      -2.120952      1.290008      5.213174
  Mo     -3.871325      2.195896      5.693935
  N      -4.665065      1.435683      7.313840
  C      -4.279645      1.995950      8.608232
  C      -2.791845      2.296013      8.507099
  N      -2.537629      3.032548      7.227100
  C      -1.131610      2.845894      6.734542
  C      -0.945664      1.486672      6.051896
  C      -2.868490      4.487331      7.371145
  C      -3.205345      5.082387      6.015869
  N      -4.101826      4.149412      5.315268
  H      -0.017050      1.502204      5.458979
  H      -0.856871      0.673292      6.790762
  H      -0.945884      3.643509      6.003358
  H      -0.421122      2.968374      7.568243
  H      -3.705724      6.053763      6.138431
  H      -2.304140      5.244885      5.403791
  H      -3.751658      4.550014      8.019514
  H      -2.035302      5.017542      7.861731
  H      -4.457708      1.258666      9.409196
  H      -4.878550      2.890847      8.839205
  H      -2.232040      1.351813      8.458523
  H      -2.416730      2.881711      9.361510
  C      -2.597665      0.164250      4.681173
  N      -3.898276      0.296141      4.408541
  C      -4.674699     -0.645240      3.736491
  O      -5.731815     -0.327813      3.207327
  C      -4.190032     -2.069874      3.698801
  C      -4.322189     -2.795253      2.507421
  C      -3.923400     -4.128804      2.456218
  C      -3.414828     -4.765281      3.592008
  C      -3.312895     -4.038472      4.776834
  Br     -2.646367     -4.896154      6.348052
  C      -3.685526     -2.698759      4.846099
  C      -5.260784      4.623065      4.785471
  N      -5.657392      5.851285      4.937264
  C      -6.815786      6.230118      4.249384
  O      -7.143826      5.784182      3.149697
  C      -7.625071      7.284413      4.942045
  C      -8.712391      7.857886      4.270170
  C      -9.491178      8.825524      4.898494
  C      -9.205286      9.227660      6.206078
  C      -8.123552      8.643083      6.863136
  Br     -7.731009      9.177708      8.659744
  C      -7.326746      7.681597      6.253832
  C      -5.901918      1.630758      6.705794
  N      -6.664665      2.673459      7.059159
  C      -7.743625      2.933146      6.244068
  O      -7.962870      2.394583      5.143668
  C      -8.653950      4.019189      6.746809
  C      -8.520190      4.584396      8.023299
  C      -9.401705      5.575378      8.447472
  C     -10.423967      6.024615      7.605995
  C     -10.540910      5.455523      6.337617
  Br    -11.947431      6.048603      5.181057
  C      -9.674916      4.464993      5.895004
  H      -1.996823     -0.740278      4.504066
  H      -4.743212     -2.301521      1.631593
  H      -4.012607     -4.690143      1.525438
  H      -3.111040     -5.810612      3.557617
  H      -3.619527     -2.159945      5.791407
  H      -5.871457      3.874157      4.255544
  H      -8.935406      7.521013      3.257520
  H     -10.341145      9.268202      4.377675
  H      -9.815482      9.979166      6.706421
  H      -6.485827      7.230936      6.776193
  H      -6.265468      0.819818      6.064458
  H      -7.716937      4.232960      8.670405
  H      -9.297305      6.014549      9.441597
  H     -11.111383      6.804496      7.927739
  H      -9.756902      4.027661      4.900107
71
Coordinates from ORCA-job orca E -13728.273809210405
  N      -2.124273      1.322581      5.202903
  Mo     -3.889021      2.191099      5.710632
  N      -4.645825      1.372765      7.319622
  C      -4.276234      1.937973      8.617885
  C      -2.794607      2.268433      8.523695
  N      -2.553475      3.023004      7.253026
  C      -1.149482      2.856621      6.750762
  C      -0.953603      1.509594      6.049889
  C      -2.892774      4.473422      7.414467
  C      -3.232443      5.078754      6.063470
  N      -4.125793      4.147232      5.355418
  H      -0.022537      1.538595      5.461639
  H      -0.866457      0.684236      6.775432
  H      -0.976999      3.662089      6.025330
  H      -0.436154      2.980217      7.581449
  H      -3.735746      6.047661      6.192628
  H      -2.331148      5.249284      5.452814
  H      -3.776712      4.525621      8.063560
  H      -2.061665      5.004191      7.909033
  H      -4.443525      1.197589      9.418784
  H      -4.894074      2.821382      8.845042
  H      -2.215882      1.335791      8.469612
  H      -2.435768      2.851495      9.387104
  C      -2.603721      0.202080      4.656313
  N      -3.903162      0.336334      4.390109
  C      -4.686271     -0.605648      3.724445
  O      -5.746068     -0.287395      3.201897
  C      -4.207312     -2.032222      3.691100
  C      -4.345592     -2.764808      2.504861
  C      -3.953114     -4.101194      2.462054
  C      -3.445461     -4.733073      3.601178
  C      -3.337795     -3.998855      4.781423
  Br     -2.672961     -4.849625      6.357657
  C      -3.703788     -2.656384      4.842070
  C      -5.273187      4.623151      4.806899
  N      -5.666113      5.854756      4.943585
  C      -6.818629      6.229718      4.245677
  O      -7.137263      5.777591      3.144579
  C      -7.631090      7.290928      4.923172
  C      -8.726846      7.843942      4.247945
  C      -9.511377      8.814865      4.863993
  C      -9.221703      9.240585      6.162525
  C      -8.129994      8.677780      6.822700
  Br     -7.734477      9.241766      8.608499
  C      -7.327904      7.713738      6.225494
  C      -5.875503      1.572980      6.691579
  N      -6.624656      2.632933      7.035991
  C      -7.708946      2.896673      6.231860
  O      -7.952926      2.343110      5.144073
  C      -8.605052      3.993652      6.736533
  C      -8.437167      4.584522      7.996947
  C      -9.308614      5.583647      8.425189
  C     -10.355669      6.014207      7.604918
  C     -10.506788      5.419361      6.352222
  Br    -11.946386      5.985580      5.223543
  C      -9.649385      4.422523      5.904338
  H      -2.000087     -0.698384      4.469514
  H      -4.765852     -2.275340      1.626011
  H      -4.047003     -4.668027      1.534671
  H      -3.146908     -5.780626      3.573138
  H      -3.633072     -2.111434      5.783746
  H      -5.884352      3.873848      4.276037
  H      -8.952417      7.487675      3.243066
  H     -10.368813      9.240217      4.340925
  H      -9.837353      9.993509      6.653523
  H      -6.479694      7.279290      6.750272
  H      -6.259319      0.747541      6.080807
  H      -7.616222      4.245376      8.627982
  H      -9.176692      6.044691      9.405643
  H     -11.035877      6.799935      7.931196
  H      -9.756779      3.965650      4.921249
71
Coordinates from ORCA-job orca E -13728.274706454926
  N      -2.138500      1.352627      5.195532
  Mo     -3.914540      2.183916      5.735107
  N      -4.623639      1.309732      7.339481
  C      -4.267664      1.883029      8.637790
  C      -2.794022      2.246233      8.543140
  N      -2.571775      3.015156      7.278109
  C      -1.171344      2.867228      6.762797
  C      -0.969398      1.530845      6.045428
  C      -2.919280      4.460865      7.454240
  C      -3.263230      5.075254      6.107447
  N      -4.153938      4.145505      5.394454
  H      -0.038521      1.573203      5.457800
  H      -0.878641      0.695264      6.758974
  H      -1.011673      3.679561      6.042138
  H      -0.452596      2.991579      7.588742
  H      -3.768835      6.041986      6.243167
  H      -2.363294      5.253150      5.496955
  H      -3.801602      4.503272      8.106225
  H      -2.089658      4.992167      7.950538
  H      -4.419197      1.141366      9.440273
  H      -4.904111      2.753696      8.861258
  H      -2.196053      1.326166      8.483472
  H      -2.445969      2.829474      9.410919
  C      -2.619813      0.237807      4.636879
  N      -3.918907      0.372305      4.378731
  C      -4.708534     -0.571662      3.720080
  O      -5.771077     -0.251406      3.204377
  C      -4.230329     -1.997014      3.686790
  C      -4.381178     -2.735413      2.505151
  C      -3.988406     -4.072220      2.465027
  C      -3.468074     -4.698099      3.602512
  C      -3.347525     -3.957690      4.778528
  Br     -2.664511     -4.800042      6.352504
  C      -3.713300     -2.614665      4.836487
  C      -5.289039      4.626886      4.829879
  N      -5.674314      5.862851      4.948926
  C      -6.821399      6.235708      4.243183
  O      -7.141271      5.770860      3.149682
  C      -7.632893      7.305546      4.907198
  C      -8.737733      7.839966      4.231747
  C      -9.525472      8.814700      4.838554
  C      -9.229653      9.262528      6.128812
  C      -8.128162      8.719129      6.788955
  Br     -7.727628      9.307262      8.566531
  C      -7.322355      7.752493      6.200080
  C      -5.847155      1.509293      6.693676
  N      -6.585111      2.586373      7.023413
  C      -7.676022      2.844627      6.228805
  O      -7.939598      2.270792      5.155820
  C      -8.557987      3.957289      6.722785
  C      -8.361473      4.580021      7.963760
  C      -9.222822      5.590861      8.386269
  C     -10.288394      6.000477      7.580081
  C     -10.467947      5.374805      6.346178
  Br    -11.931234      5.914243      5.235264
  C      -9.620449      4.366948      5.903343
  H      -2.014471     -0.660209      4.442661
  H      -4.811010     -2.250812      1.627269
  H      -4.091982     -4.643688      1.540849
  H      -3.169067     -5.745871      3.576635
  H      -3.631128     -2.064181      5.774804
  H      -5.902821      3.879175      4.300558
  H      -8.968114      7.465807      3.234417
  H     -10.390409      9.224430      4.315439
  H      -9.849169     10.016924      6.613556
  H      -6.467453      7.331731      6.725420
  H      -6.250126      0.667531      6.119162
  H      -7.527588      4.254882      8.584830
  H      -9.068201      6.077974      9.350653
  H     -10.960886      6.794693      7.902723
  H      -9.749890      3.885552      4.934381
71
Coordinates from ORCA-job orca E -13728.275768926433
  N      -2.156284      1.385814      5.191115
  Mo     -3.943505      2.177410      5.761372
  N      -4.593938      1.238524      7.359721
  C      -4.252395      1.815970      8.660018
  C      -2.790985      2.220752      8.561975
  N      -2.595120      3.009587      7.303772
  C      -1.198117      2.885669      6.774508
  C      -0.986674      1.560777      6.038663
  C      -2.956720      4.448487      7.499202
  C      -3.303164      5.076056      6.157991
  N      -4.185963      4.147723      5.433418
  H      -0.058845      1.623465      5.447413
  H      -0.882271      0.715500      6.739151
  H      -1.052569      3.706988      6.060332
  H      -0.473911      3.011208      7.595602
  H      -3.814521      6.038280      6.303285
  H      -2.402982      5.267539      5.551161
  H      -3.838895      4.474301      8.153533
  H      -2.131270      4.981528      8.001843
  H      -4.381818      1.069318      9.461891
  H      -4.910724      2.670421      8.884801
  H      -2.169244      1.316870      8.490517
  H      -2.451677      2.802768      9.434042
  C      -2.634781      0.277475      4.618941
  N      -3.934867      0.407974      4.366326
  C      -4.728640     -0.537535      3.709202
  O      -5.789053     -0.210977      3.193372
  C      -4.254676     -1.961217      3.680503
  C      -4.410231     -2.704727      2.502699
  C      -4.019949     -4.042604      2.467819
  C      -3.498076     -4.663793      3.607375
  C      -3.373308     -3.918155      4.779589
  Br     -2.688890     -4.754831      6.356262
  C      -3.735956     -2.573791      4.832682
  C      -5.309919      4.632979      4.853939
  N      -5.692325      5.871441      4.958048
  C      -6.835317      6.239263      4.245012
  O      -7.158279      5.761937      3.158531
  C      -7.642992      7.320312      4.893955
  C      -8.756148      7.837680      4.218299
  C      -9.541575      8.821685      4.812202
  C      -9.235166      9.296108      6.090611
  C      -8.126161      8.768801      6.751323
  Br     -7.715342      9.383424      8.517474
  C      -7.321868      7.794147      6.174372
  C      -5.812118      1.433603      6.698720
  N      -6.536345      2.530198      7.013291
  C      -7.634500      2.783106      6.226497
  O      -7.922148      2.183263      5.173749
  C      -8.499801      3.914707      6.705534
  C      -8.271232      4.573138      7.922603
  C      -9.121037      5.597704      8.338309
  C     -10.207441      5.983814      7.549693
  C     -10.418133      5.325025      6.338115
  Br    -11.908658      5.836328      5.250372
  C      -9.581818      4.304282      5.901064
  H      -2.027450     -0.618404      4.421343
  H      -4.840949     -2.223628      1.623179
  H      -4.126630     -4.618202      1.546407
  H      -3.200925     -5.712445      3.586175
  H      -3.650511     -2.018886      5.768069
  H      -5.923294      3.886157      4.321971
  H      -8.994590      7.443222      3.231231
  H     -10.412698      9.217810      4.288587
  H      -9.853556     10.057092      6.565996
  H      -6.461233      7.385216      6.700263
  H      -6.235413      0.578139      6.158354
  H      -7.423270      4.263546      8.532165
  H      -8.941189      6.113444      9.283117
  H     -10.872464      6.786979      7.868643
  H      -9.737046      3.795015      4.950041
71
Coordinates from ORCA-job orca E -13728.277037354419
  N      -2.182236      1.416371      5.193593
  Mo     -3.977804      2.172136      5.793068
  N      -4.560860      1.167149      7.387041
  C      -4.231227      1.744496      8.689320
  C      -2.786863      2.197850      8.582779
  N      -2.623916      3.007225      7.330253
  C      -1.230609      2.907439      6.787396
  C      -1.010496      1.592464      6.034214
  C      -3.001909      4.438610      7.543534
  C      -3.346539      5.081470      6.207526
  N      -4.217330      4.156000      5.466976
  H      -0.088374      1.677950      5.436191
  H      -0.885507      0.740421      6.722838
  H      -1.097322      3.737630      6.080441
  H      -0.500651      3.033430      7.603407
  H      -3.864837      6.038483      6.362529
  H      -2.443919      5.288823      5.608953
  H      -3.884656      4.445041      8.198475
  H      -2.182473      4.973122      8.055440
  H      -4.331173      0.989654      9.487586
  H      -4.913029      2.578900      8.921726
  H      -2.139212      1.313666      8.493951
  H      -2.451342      2.780077      9.455737
  C      -2.652050      0.315054      4.609165
  N      -3.954515      0.436533      4.357733
  C      -4.749294     -0.509859      3.696173
  O      -5.806155     -0.173695      3.177783
  C      -4.279249     -1.930151      3.671915
  C      -4.438874     -2.676367      2.496193
  C      -4.050239     -4.014533      2.463121
  C      -3.526282     -4.632538      3.603452
  C      -3.397739     -3.884253      4.773212
  Br     -2.711076     -4.718379      6.350177
  C      -3.758326     -2.539166      4.825319
  C      -5.331637      4.644721      4.875513
  N      -5.714376      5.884519      4.966580
  C      -6.854317      6.244637      4.246439
  O      -7.185142      5.752291      3.169409
  C      -7.656468      7.338706      4.880123
  C      -8.777241      7.840617      4.204410
  C      -9.558997      8.835070      4.785790
  C      -9.241816      9.336780      6.052568
  C      -8.126624      8.823758      6.713043
  Br     -7.703911      9.464986      8.467634
  C      -7.324819      7.839409      6.147649
  C      -5.775834      1.349451      6.718270
  N      -6.484071      2.467462      7.016254
  C      -7.592825      2.710167      6.236580
  O      -7.909203      2.075245      5.213506
  C      -8.437863      3.866277      6.691302
  C      -8.176409      4.564761      7.878838
  C      -9.011205      5.607950      8.280887
  C     -10.115767      5.970818      7.508081
  C     -10.358680      5.275220      6.324583
  Br    -11.873798      5.761115      5.259550
  C      -9.537182      4.236227      5.900359
  H      -2.045248     -0.581460      4.413348
  H      -4.870983     -2.196758      1.616612
  H      -4.159575     -4.592607      1.543517
  H      -3.230095     -5.681626      3.584816
  H      -3.670634     -1.981782      5.758918
  H      -5.941671      3.899065      4.337882
  H      -9.024709      7.425945      3.227944
  H     -10.435492      9.218889      4.261935
  H      -9.857439     10.106103      6.518996
  H      -6.459321      7.440810      6.673584
  H      -6.217406      0.485000      6.205070
  H      -7.316146      4.271353      8.478811
  H      -8.805612      6.154897      9.201828
  H     -10.770881      6.786331      7.817418
  H      -9.720079      3.695375      4.972084
71
Coordinates from ORCA-job orca E -13728.278451682238
  N      -2.218430      1.447323      5.192136
  Mo     -4.022134      2.162098      5.827312
  N      -4.531699      1.090762      7.415107
  C      -4.211370      1.667522      8.718926
  C      -2.786293      2.171858      8.603556
  N      -2.660346      3.000341      7.357082
  C      -1.271038      2.927167      6.797438
  C      -1.042650      1.623980      6.025113
  C      -3.058202      4.423378      7.587113
  C      -3.402546      5.079997      6.257541
  N      -4.260299      4.157864      5.499796
  H      -0.126076      1.730479      5.420955
  H      -0.899693      0.764832      6.701394
  H      -1.153463      3.767862      6.099465
  H      -0.533513      3.052053      7.606774
  H      -3.929984      6.030368      6.423018
  H      -2.497695      5.305998      5.668807
  H      -3.941269      4.408428      8.241666
  H      -2.246431      4.961716      8.107652
  H      -4.277445      0.902310      9.510923
  H      -4.918016      2.478004      8.964094
  H      -2.111642      1.310310      8.494555
  H      -2.454980      2.755902      9.476570
  C      -2.676966      0.351342      4.597937
  N      -3.982834      0.460255      4.347919
  C      -4.772823     -0.490108      3.682068
  O      -5.826863     -0.153620      3.159470
  C      -4.296411     -1.905767      3.661580
  C      -4.450733     -2.653682      2.486663
  C      -4.055288     -3.989255      2.454738
  C      -3.530043     -4.602817      3.596203
  C      -3.407236     -3.853348      4.764633
  Br     -2.719662     -4.683283      6.342445
  C      -3.774366     -2.510451      4.816135
  C      -5.365909      4.650773      4.897654
  N      -5.743864      5.893559      4.976875
  C      -6.879348      6.249956      4.248373
  O      -7.217360      5.744042      3.178730
  C      -7.672883      7.359461      4.865745
  C      -8.802353      7.846181      4.192636
  C      -9.576958      8.852704      4.761078
  C      -9.244209      9.383749      6.012138
  C      -8.121647      8.884718      6.669924
  Br     -7.679554      9.558221      8.407675
  C      -7.326326      7.888423      6.116900
  C      -5.747051      1.263575      6.745398
  N      -6.436153      2.404019      7.026170
  C      -7.558588      2.636878      6.256235
  O      -7.911841      1.964230      5.271650
  C      -8.376459      3.822707      6.685131
  C      -8.079303      4.559443      7.841321
  C      -8.891971      5.626585      8.225638
  C     -10.011112      5.973702      7.466821
  C     -10.288814      5.242018      6.313253
  Br    -11.822802      5.711266      5.267779
  C      -9.489073      4.179239      5.906473
  H      -2.066955     -0.542190      4.400419
  H      -4.883641     -2.176536      1.607081
  H      -4.160024     -4.568786      1.536261
  H      -3.228450     -5.650110      3.579490
  H      -3.692367     -1.952144      5.748782
  H      -5.972447      3.907467      4.352664
  H      -9.062535      7.409791      3.229383
  H     -10.459957      9.224716      4.239456
  H      -9.853679     10.163325      6.468818
  H      -6.454848      7.500404      6.640548
  H      -6.204362      0.393175      6.256110
  H      -7.209287      4.277398      8.432820
  H      -8.657531      6.203898      9.120860
  H     -10.650200      6.806512      7.762404
  H      -9.701260      3.608585      5.001868
71
Coordinates from ORCA-job orca E -13728.280067700085
  N      -2.268169      1.474997      5.192097
  Mo     -4.079263      2.149854      5.865852
  N      -4.509587      1.011320      7.447396
  C      -4.191987      1.584425      8.751812
  C      -2.789651      2.142570      8.624713
  N      -2.706071      2.989687      7.385173
  C      -1.320292      2.944885      6.806175
  C      -1.084092      1.655142      6.012411
  C      -3.127771      4.404156      7.630132
  C      -3.472743      5.074144      6.309122
  N      -4.315781      4.157703      5.532775
  H      -0.175208      1.782045      5.399445
  H      -0.921663      0.789677      6.676103
  H      -1.221356      3.797883      6.120269
  H      -0.573428      3.065892      7.607171
  H      -4.011470      6.016484      6.485993
  H      -2.565348      5.321551      5.733942
  H      -4.010439      4.365293      8.282777
  H      -2.325554      4.948376      8.158315
  H      -4.217203      0.805182      9.532447
  H      -4.924111      2.365612      9.018614
  H      -2.088267      1.307491      8.487222
  H      -2.459930      2.729296      9.496164
  C      -2.708177      0.382827      4.590404
  N      -4.021554      0.471072      4.339557
  C      -4.797723     -0.484676      3.665825
  O      -5.852149     -0.158923      3.138845
  C      -4.302902     -1.894804      3.646620
  C      -4.445913     -2.642040      2.470407
  C      -4.035060     -3.971590      2.435487
  C      -3.505299     -4.580647      3.575833
  C      -3.393989     -3.833088      4.744804
  Br     -2.700978     -4.659134      6.320221
  C      -3.776775     -2.495899      4.799481
  C      -5.415597      4.654884      4.924228
  N      -5.784278      5.902443      4.995114
  C      -6.913186      6.257521      4.254341
  O      -7.257987      5.735672      3.190614
  C      -7.696850      7.386283      4.852278
  C      -8.832697      7.859561      4.179502
  C      -9.599352      8.879289      4.733510
  C      -9.252537      9.440396      5.967958
  C      -8.124198      8.954595      6.624468
  Br     -7.660958      9.668422      8.340738
  C      -7.336963      7.943780      6.086402
  C      -5.731776      1.169294      6.792329
  N      -6.396217      2.333099      7.057596
  C      -7.538994      2.554646      6.301339
  O      -7.941517      1.838219      5.371860
  C      -8.314439      3.782730      6.694400
  C      -7.972614      4.561537      7.809551
  C      -8.749831      5.663438      8.163544
  C      -9.878472      6.003820      7.413910
  C     -10.198588      5.231492      6.299549
  Br    -11.742933      5.695398      5.267169
  C      -9.434291      4.132959      5.925007
  H      -2.092888     -0.504732      4.385421
  H      -4.882573     -2.166867      1.593456
  H      -4.130889     -4.550476      1.517058
  H      -3.191689     -5.623580      3.557756
  H      -3.705601     -1.939463      5.732740
  H      -6.016753      3.915970      4.368393
  H      -9.105077      7.401073      3.229491
  H     -10.487444      9.241233      4.213112
  H      -9.854004     10.232510      6.412810
  H      -6.460731      7.565942      6.608332
  H      -6.199265      0.300585      6.312737
  H      -7.096398      4.285667      8.395703
  H      -8.480002      6.272939      9.027025
  H     -10.490661      6.863100      7.683617
  H      -9.681401      3.530629      5.050685
71
Coordinates from ORCA-job orca E -13728.281391654020
  N      -2.313682      1.505306      5.190362
  Mo     -4.128760      2.137608      5.904554
  N      -4.476356      0.941039      7.475269
  C      -4.165735      1.516377      8.779225
  C      -2.784843      2.121469      8.643233
  N      -2.741698      2.982323      7.409873
  C      -1.362415      2.964296      6.810302
  C      -1.121554      1.687060      5.998025
  C      -3.183466      4.387613      7.669613
  C      -3.531678      5.068446      6.355112
  N      -4.364563      4.155445      5.566098
  H      -0.221172      1.832365      5.376322
  H      -0.940976      0.815600      6.649231
  H      -1.282796      3.826865      6.133641
  H      -0.605757      3.084785      7.602128
  H      -4.079025      6.004087      6.541817
  H      -2.623905      5.333389      5.788365
  H      -4.065027      4.327642      8.321970
  H      -2.388540      4.936536      8.204020
  H      -4.156832      0.730650      9.553632
  H      -4.919410      2.273000      9.058157
  H      -2.059882      1.310791      8.485572
  H      -2.458843      2.711780      9.513348
  C      -2.743783      0.417223      4.581537
  N      -4.060830      0.491940      4.336792
  C      -4.829958     -0.468559      3.661281
  O      -5.884991     -0.149721      3.133512
  C      -4.322253     -1.873465      3.643278
  C      -4.458739     -2.621594      2.467610
  C      -4.035369     -3.946376      2.431833
  C      -3.499690     -4.550058      3.571431
  C      -3.395454     -3.802253      4.739483
  Br     -2.695145     -4.622697      6.313447
  C      -3.790607     -2.469428      4.795057
  C      -5.456790      4.657547      4.950773
  N      -5.813466      5.910018      5.009832
  C      -6.938701      6.265002      4.263789
  O      -7.293807      5.730136      3.207974
  C      -7.708575      7.410453      4.847424
  C      -8.854348      7.872411      4.183658
  C      -9.610189      8.903068      4.729956
  C      -9.242921      9.488159      5.946952
  C      -8.105622      9.012588      6.594409
  Br     -7.616954      9.751467      8.293615
  C      -7.328627      7.991168      6.063476
  C      -5.702035      1.091082      6.825630
  N      -6.347306      2.276609      7.065230
  C      -7.505044      2.483882      6.318855
  O      -7.940986      1.730700      5.436628
  C      -8.256695      3.738270      6.679312
  C      -7.886194      4.554763      7.760169
  C      -8.644317      5.677798      8.087329
  C      -9.784377      6.000800      7.346680
  C     -10.132092      5.192335      6.265072
  Br    -11.687484      5.637799      5.240683
  C      -9.386583      4.072444      5.917342
  H      -2.124292     -0.465407      4.369086
  H      -4.899795     -2.149583      1.592328
  H      -4.125603     -4.525954      1.514375
  H      -3.176284     -5.589487      3.553423
  H      -3.726381     -1.912938      5.727620
  H      -6.057817      3.921064      4.392532
  H      -9.143867      7.395422      3.248645
  H     -10.506249      9.256317      4.217365
  H      -9.835352     10.289243      6.386226
  H      -6.445700      7.620754      6.578835
  H      -6.179366      0.215325      6.371026
  H      -7.002806      4.292349      8.341808
  H      -8.350012      6.318212      8.921210
  H     -10.381660      6.876078      7.594259
  H      -9.657525      3.441395      5.068686
71
Coordinates from ORCA-job orca E -13728.282039510228
  N      -2.381564      1.513595      5.190140
  Mo     -4.192874      2.125025      5.946293
  N      -4.471549      0.902187      7.521776
  C      -4.154510      1.494322      8.812922
  C      -2.783348      2.117541      8.660700
  N      -2.771831      2.969703      7.424332
  C      -1.398855      2.961918      6.798827
  C      -1.168764      1.694553      5.973683
  C      -3.228097      4.371680      7.683361
  C      -3.582822      5.050573      6.373696
  N      -4.414896      4.142876      5.583800
  H      -0.281017      1.838108      5.336240
  H      -0.981537      0.819051      6.617298
  H      -1.339585      3.830682      6.131828
  H      -0.629749      3.075975      7.578887
  H      -4.135120      5.983307      6.563080
  H      -2.674542      5.325141      5.814611
  H      -4.108809      4.298508      8.331873
  H      -2.438433      4.927632      8.215888
  H      -4.122675      0.710498      9.587199
  H      -4.916113      2.239432      9.097426
  H      -2.050462      1.320189      8.490112
  H      -2.456334      2.720466      9.521302
  C      -2.803349      0.419855      4.583975
  N      -4.126827      0.481022      4.351385
  C      -4.874702     -0.481332      3.676256
  O      -5.939235     -0.202025      3.152591
  C      -4.323640     -1.880336      3.639827
  C      -4.439703     -2.615258      2.455863
  C      -3.977024     -3.924253      2.400643
  C      -3.421452     -4.528198      3.528515
  C      -3.338520     -3.795030      4.704964
  Br     -2.611166     -4.616748      6.263540
  C      -3.773674     -2.477792      4.777530
  C      -5.502371      4.650406      4.964549
  N      -5.822508      5.914932      5.008871
  C      -6.941838      6.276115      4.254036
  O      -7.300859      5.720075      3.202268
  C      -7.697526      7.440732      4.823122
  C      -8.849826      7.896541      4.169791
  C      -9.597939      8.929715      4.719181
  C      -9.217039      9.524208      5.925048
  C      -8.071384      9.055238      6.561069
  Br     -7.564764      9.807314      8.252400
  C      -7.302740      8.031989      6.027488
  C      -5.714520      1.037310      6.904889
  N      -6.336538      2.243449      7.111146
  C      -7.515343      2.436332      6.375069
  O      -7.978481      1.649511      5.540961
  C      -8.240849      3.718995      6.713189
  C      -7.861165      4.561372      7.778292
  C      -8.600110      5.703740      8.071552
  C      -9.733471      6.024729      7.314523
  C     -10.087646      5.189485      6.248435
  Br    -11.617088      5.635247      5.184836
  C      -9.361854      4.047640      5.938526
  H      -2.179767     -0.452672      4.340012
  H      -4.895652     -2.141448      1.591901
  H      -4.050539     -4.492641      1.477668
  H      -3.067430     -5.555439      3.494324
  H      -3.727757     -1.932961      5.715862
  H      -6.109046      3.914634      4.416177
  H      -9.153616      7.408994      3.245245
  H     -10.501271      9.279413      4.217876
  H      -9.801707     10.327130      6.366900
  H      -6.415310      7.666853      6.536286
  H      -6.187949      0.169668      6.446274
  H      -6.985050      4.304180      8.372899
  H      -8.293994      6.368273      8.888094
  H     -10.311333      6.918217      7.527848
  H      -9.640499      3.400630      5.100377
71
Coordinates from ORCA-job orca E -13728.283250513281
  N      -2.403027      1.541275      5.202862
  Mo     -4.218784      2.113329      5.982266
  N      -4.440963      0.847454      7.538450
  C      -4.139968      1.437694      8.836767
  C      -2.787131      2.098493      8.687990
  N      -2.799193      2.962677      7.457759
  C      -1.431903      2.977646      6.826090
  C      -1.192602      1.720719      5.985218
  C      -3.270695      4.354775      7.733844
  C      -3.625004      5.047968      6.427898
  N      -4.442139      4.137679      5.620333
  H      -0.308960      1.886993      5.346500
  H      -0.988872      0.839286      6.615103
  H      -1.380529      3.853006      6.166386
  H      -0.662073      3.094357      7.604753
  H      -4.187047      5.972524      6.626980
  H      -2.717287      5.340901      5.874926
  H      -4.154765      4.262515      8.378214
  H      -2.489738      4.912523      8.280625
  H      -4.090601      0.652342      9.609302
  H      -4.917885      2.166927      9.120885
  H      -2.033838      1.319129      8.515061
  H      -2.472293      2.701569      9.552354
  C      -2.818792      0.457480      4.580849
  N      -4.138307      0.514379      4.349908
  C      -4.886812     -0.449322      3.668909
  O      -5.951170     -0.157883      3.147514
  C      -4.341808     -1.844511      3.625914
  C      -4.466635     -2.575154      2.438580
  C      -4.006756     -3.886265      2.375275
  C      -3.445330     -4.495328      3.499235
  C      -3.353675     -3.765948      4.679440
  Br     -2.618383     -4.595887      6.232199
  C      -3.785932     -2.446074      4.761167
  C      -5.518225      4.644600      4.979483
  N      -5.843606      5.908546      5.001837
  C      -6.957191      6.261107      4.236011
  O      -7.324898      5.689375      3.202271
  C      -7.707155      7.438688      4.781923
  C      -8.859853      7.886038      4.120913
  C      -9.607770      8.929955      4.653482
  C      -9.226640      9.542706      5.852491
  C      -8.080461      9.081783      6.495452
  Br     -7.571762      9.851234      8.175614
  C      -7.310420      8.050273      5.976706
  C      -5.679714      0.979388      6.912663
  N      -6.286049      2.203065      7.107901
  C      -7.478978      2.397284      6.398790
  O      -7.983185      1.588804      5.614024
  C      -8.179344      3.694788      6.715293
  C      -7.757485      4.559534      7.741346
  C      -8.483991      5.711903      8.036791
  C      -9.644392      6.018600      7.319635
  C     -10.040045      5.164356      6.288717
  Br    -11.614120      5.591935      5.286057
  C      -9.326278      4.013782      5.973750
  H      -2.194765     -0.414317      4.338803
  H      -4.927144     -2.097321      1.577286
  H      -4.087147     -4.451889      1.448841
  H      -3.092813     -5.524468      3.459373
  H      -3.732630     -1.903228      5.702427
  H      -6.119044      3.906063      4.424172
  H      -9.163559      7.385118      3.202347
  H     -10.510188      9.273172      4.144547
  H      -9.812364     10.353392      6.282019
  H      -6.422719      7.691162      6.491179
  H      -6.166192      0.099176      6.480366
  H      -6.862167      4.310997      8.309832
  H      -8.150337      6.391938      8.826363
  H     -10.218323      6.917300      7.542432
  H      -9.639707      3.348665      5.166655
71
Coordinates from ORCA-job orca E -13728.283709923608
  N      -2.376716      1.541112      5.218119
  Mo     -4.191875      2.117232      5.992400
  N      -4.446301      0.875675      7.557955
  C      -4.141248      1.462706      8.863198
  C      -2.779490      2.106155      8.711254
  N      -2.775019      2.962236      7.472251
  C      -1.408958      2.969539      6.848975
  C      -1.173876      1.708635      6.009685
  C      -3.242153      4.354603      7.750115
  C      -3.599694      5.050091      6.443049
  N      -4.413608      4.129393      5.635481
  H      -0.284040      1.870554      5.376869
  H      -0.979564      0.825255      6.639910
  H      -1.344770      3.845746      6.187890
  H      -0.645601      3.082670      7.634881
  H      -4.163755      5.971994      6.645469
  H      -2.698439      5.345940      5.879303
  H      -4.132675      4.263140      8.390819
  H      -2.464940      4.912285      8.305801
  H      -4.106429      0.681085      9.642767
  H      -4.909019      2.206044      9.142341
  H      -2.031484      1.311887      8.561739
  H      -2.468689      2.710234      9.576626
  C      -2.797203      0.464453      4.584123
  N      -4.112175      0.524455      4.360254
  C      -4.868220     -0.437406      3.675455
  O      -5.953309     -0.132739      3.188714
  C      -4.337214     -1.831091      3.601516
  C      -4.486445     -2.541281      2.400643
  C      -4.040271     -3.858973      2.308577
  C      -3.467867     -4.493371      3.416826
  C      -3.351452     -3.783215      4.612157
  Br     -2.601200     -4.646797      6.144130
  C      -3.770088     -2.456705      4.723996
  C      -5.486681      4.630080      4.979946
  N      -5.827162      5.887994      4.978967
  C      -6.937563      6.227507      4.203805
  O      -7.299536      5.647294      3.185426
  C      -7.693031      7.409859      4.722530
  C      -8.833789      7.851206      4.035438
  C      -9.596863      8.900335      4.543403
  C      -9.243280      9.520159      5.748253
  C      -8.107164      9.066683      6.417234
  Br     -7.634297      9.845793      8.097418
  C      -7.320145      8.032766      5.921197
  C      -5.686417      1.007469      6.929894
  N      -6.313551      2.219660      7.145269
  C      -7.513033      2.413727      6.471616
  O      -8.032627      1.601606      5.703428
  C      -8.207656      3.705774      6.782006
  C      -7.782584      4.555685      7.809400
  C      -8.508611      5.707486      8.116565
  C      -9.666032      6.026318      7.406693
  C     -10.067292      5.187662      6.373963
  Br    -11.650823      5.627058      5.394529
  C      -9.354952      4.038375      6.043966
  H      -2.171197     -0.401692      4.335224
  H      -4.956813     -2.046119      1.549656
  H      -4.141083     -4.409542      1.369680
  H      -3.125524     -5.527826      3.353678
  H      -3.695694     -1.928680      5.677221
  H      -6.086318      3.884187      4.430082
  H      -9.115976      7.343573      3.113795
  H     -10.488468      9.237689      4.012161
  H      -9.844822     10.332457      6.160542
  H      -6.440964      7.678974      6.456272
  H      -6.175869      0.128876      6.476711
  H      -6.888089      4.295444      8.373814
  H      -8.178378      6.374333      8.910988
  H     -10.242026      6.924505      7.646949
  H      -9.671460      3.382556      5.236345
71
Coordinates from ORCA-job orca E -13728.285410363527
  N      -2.425253      1.560798      5.215186
  Mo     -4.241690      2.098060      6.028564
  N      -4.436226      0.829070      7.587363
  C      -4.135368      1.431009      8.887528
  C      -2.781637      2.094631      8.729438
  N      -2.799728      2.946838      7.491019
  C      -1.441346      2.971175      6.846231
  C      -1.209403      1.723434      5.990380
  C      -3.280098      4.333212      7.778091
  C      -3.658440      5.029937      6.482120
  N      -4.468633      4.104319      5.678414
  H      -0.328370      1.892254      5.347335
  H      -1.008090      0.832676      6.608854
  H      -1.396946      3.853923      6.194133
  H      -0.668199      3.082780      7.622546
  H      -4.232997      5.943182      6.695694
  H      -2.767689      5.342836      5.912871
  H      -4.166784      4.228539      8.419179
  H      -2.508223      4.897824      8.331025
  H      -4.087490      0.655161      9.671494
  H      -4.914442      2.163592      9.161713
  H      -2.020704      1.313586      8.580534
  H      -2.482463      2.705596      9.594757
  C      -2.843786      0.484631      4.573410
  N      -4.166612      0.534183      4.366663
  C      -4.910973     -0.434558      3.689598
  O      -6.008312     -0.159957      3.214729
  C      -4.347590     -1.819684      3.594844
  C      -4.486798     -2.521532      2.389085
  C      -4.008312     -3.825924      2.282751
  C      -3.413421     -4.456608      3.380360
  C      -3.307398     -3.755523      4.580858
  Br     -2.526437     -4.613100      6.099505
  C      -3.757620     -2.442130      4.705612
  C      -5.531423      4.607823      5.010503
  N      -5.845908      5.872366      4.993253
  C      -6.943978      6.221088      4.203177
  O      -7.297872      5.632385      3.180174
  C      -7.689455      7.420030      4.702453
  C      -8.825744      7.859608      4.007832
  C      -9.581018      8.920739      4.499277
  C      -9.223998      9.553216      5.693940
  C      -8.090185      9.102910      6.370904
  Br     -7.614379      9.900493      8.041351
  C      -7.311110      8.058326      5.890823
  C      -5.688523      0.951374      6.975233
  N      -6.302954      2.175521      7.173185
  C      -7.520788      2.366037      6.528900
  O      -8.077418      1.530293      5.809999
  C      -8.180531      3.684343      6.809665
  C      -7.725145      4.557232      7.805953
  C      -8.426449      5.728860      8.088045
  C      -9.588516      6.047244      7.382884
  C     -10.019038      5.184182      6.380192
  Br    -11.607055      5.617509      5.405795
  C      -9.331945      4.013969      6.077677
  H      -2.210853     -0.368636      4.294509
  H      -4.973695     -2.029726      1.546581
  H      -4.100354     -4.369163      1.340264
  H      -3.045743     -5.480225      3.304678
  H      -3.689313     -1.920817      5.661837
  H      -6.139385      3.863266      4.469673
  H      -9.111636      7.340784      3.094173
  H     -10.470206      9.257022      3.963006
  H      -9.820534     10.373449      6.093842
  H      -6.433815      7.708470      6.430986
  H      -6.176511      0.071991      6.534595
  H      -6.827608      4.297984      8.366823
  H      -8.073598      6.414754      8.858213
  H     -10.143096      6.961094      7.601791
  H      -9.672298      3.340749      5.293279
71
Coordinates from ORCA-job orca E -13728.286734672176
  N      -2.479458      1.582696      5.232072
  Mo     -4.299002      2.076307      6.077203
  N      -4.436006      0.784395      7.627447
  C      -4.132146      1.396314      8.923051
  C      -2.790944      2.085587      8.755972
  N      -2.835320      2.935339      7.519772
  C      -1.484683      2.983515      6.857127
  C      -1.249940      1.749615      5.986205
  C      -3.333581      4.315186      7.812202
  C      -3.729643      5.009133      6.520780
  N      -4.529604      4.072637      5.721389
  H      -0.381120      1.930089      5.331348
  H      -1.034192      0.854885      6.593963
  H      -1.463176      3.872670      6.214997
  H      -0.704133      3.097968      7.625579
  H      -4.319815      5.911956      6.739530
  H      -2.848290      5.340387      5.946834
  H      -4.218675      4.197609      8.450970
  H      -2.569913      4.888053      8.364987
  H      -4.065749      0.624437      9.708897
  H      -4.924562      2.113004      9.199938
  H      -2.013548      1.323010      8.604070
  H      -2.505196      2.702101      9.622668
  C      -2.891347      0.508295      4.575657
  N      -4.218961      0.542386      4.385093
  C      -4.947437     -0.429067      3.705658
  O      -6.055045     -0.180264      3.244967
  C      -4.350492     -1.801963      3.571415
  C      -4.483589     -2.481004      2.353070
  C      -3.977434     -3.771654      2.216933
  C      -3.360184     -4.412374      3.295548
  C      -3.259704     -3.734347      4.508668
  Br     -2.448890     -4.604635      6.003594
  C      -3.737153     -2.435020      4.662191
  C      -5.578891      4.573362      5.033450
  N      -5.864583      5.844352      4.983577
  C      -6.945594      6.196169      4.171231
  O      -7.293404      5.587512      3.155953
  C      -7.679441      7.417084      4.635944
  C      -8.801957      7.854366      3.919726
  C      -9.553186      8.929785      4.383775
  C      -9.207579      9.575114      5.573716
  C      -8.085698      9.128177      6.273807
  Br     -7.632715      9.941857      7.946993
  C      -7.308859      8.072669      5.818206
  C      -5.703049      0.886822      7.045357
  N      -6.296069      2.122144      7.230561
  C      -7.540142      2.313997      6.637323
  O      -8.162216      1.448092      6.011459
  C      -8.149588      3.663149      6.890116
  C      -7.656568      4.545242      7.863764
  C      -8.318066      5.743241      8.124651
  C      -9.476846      6.080652      7.420065
  C      -9.943901      5.205955      6.438869
  Br    -11.522523      5.661369      5.459443
  C      -9.298280      4.008146      6.161459
  H      -2.243994     -0.325122      4.266867
  H      -4.988129     -1.983433      1.525369
  H      -4.065120     -4.296703      1.265166
  H      -2.971562     -5.425347      3.195273
  H      -3.671167     -1.932651      5.627314
  H      -6.194357      3.825109      4.508805
  H      -9.082199      7.322353      3.011692
  H     -10.432724      9.265124      3.830998
  H      -9.804194     10.402784      5.954269
  H      -6.441909      7.724982      6.376321
  H      -6.192503      0.016645      6.602272
  H      -6.763390      4.270290      8.424690
  H      -7.936666      6.437594      8.876819
  H      -9.996428      7.015343      7.618721
  H      -9.667125      3.327302      5.393530
71
Coordinates from ORCA-job orca E -13728.287683256161
  N      -2.506158      1.605980      5.235482
  Mo     -4.324111      2.060979      6.117944
  N      -4.424964      0.758756      7.661795
  C      -4.112338      1.373425      8.955486
  C      -2.776027      2.073341      8.778335
  N      -2.837118      2.923432      7.544717
  C      -1.495343      2.985990      6.862965
  C      -1.266927      1.763445      5.975608
  C      -3.341058      4.298787      7.847985
  C      -3.763814      4.993242      6.566739
  N      -4.564479      4.048422      5.776902
  H      -0.403962      1.946751      5.313819
  H      -1.049910      0.861721      6.573696
  H      -1.490210      3.881857      6.229969
  H      -0.705042      3.097134      7.622026
  H      -4.362059      5.887264      6.797467
  H      -2.898248      5.338758      5.978272
  H      -4.217664      4.173683      8.494884
  H      -2.577135      4.875396      8.394462
  H      -4.033808      0.602633      9.741361
  H      -4.910139      2.081750      9.239945
  H      -1.989892      1.320058      8.624451
  H      -2.496796      2.690395      9.647960
  C      -2.923818      0.539252      4.566292
  N      -4.258043      0.566133      4.402712
  C      -4.985946     -0.409851      3.730986
  O      -6.116576     -0.182228      3.313163
  C      -4.367819     -1.771058      3.559518
  C      -4.523749     -2.439003      2.337021
  C      -4.001911     -3.720372      2.174141
  C      -3.346055     -4.363110      3.228975
  C      -3.221675     -3.695754      4.446994
  Br     -2.356933     -4.567083      5.911461
  C      -3.713958     -2.405802      4.626493
  C      -5.603090      4.549361      5.072541
  N      -5.867965      5.822874      4.996521
  C      -6.928081      6.178945      4.158307
  O      -7.256222      5.563291      3.139178
  C      -7.660226      7.412507      4.596918
  C      -8.767464      7.847194      3.857002
  C      -9.519145      8.934410      4.295251
  C      -9.188408      9.592889      5.482229
  C      -8.079141      9.151079      6.204737
  Br     -7.645884      9.989695      7.870259
  C      -7.302434      8.084045      5.775507
  C      -5.704514      0.852994      7.100979
  N      -6.302157      2.084346      7.285693
  C      -7.565813      2.263199      6.743573
  O      -8.221028      1.373765      6.183218
  C      -8.148804      3.631590      6.946858
  C      -7.644232      4.532942      7.895311
  C      -8.288359      5.747338      8.119716
  C      -9.439614      6.082665      7.402066
  C      -9.917997      5.186908      6.445799
  Br    -11.488740      5.633373      5.451163
  C      -9.290334      3.972342      6.206077
  H      -2.269754     -0.275340      4.221173
  H      -5.058636     -1.942618      1.527004
  H      -4.108061     -4.236636      1.218956
  H      -2.946023     -5.368857      3.106752
  H      -3.626022     -1.912250      5.595260
  H      -6.226093      3.799895      4.558233
  H      -9.036842      7.304239      2.951100
  H     -10.387514      9.267390      3.724437
  H      -9.786827     10.428628      5.842363
  H      -6.444815      7.741147      6.349749
  H      -6.192350     -0.014709      6.656273
  H      -6.759983      4.257064      8.469125
  H      -7.900177      6.455755      8.854960
  H      -9.945431      7.029701      7.574036
  H      -9.667694      3.275290      5.458996
71
Coordinates from ORCA-job orca E -13728.288630114153
  N      -2.533293      1.630876      5.252707
  Mo     -4.350883      2.041119      6.166369
  N      -4.413719      0.726284      7.701526
  C      -4.084589      1.334017      8.994432
  C      -2.762723      2.055947      8.804848
  N      -2.848985      2.914175      7.579006
  C      -1.516114      2.999145      6.882653
  C      -1.286658      1.788879      5.978562
  C      -3.364393      4.282143      7.894345
  C      -3.812614      4.977463      6.620079
  N      -4.608230      4.023433      5.833702
  H      -0.431550      1.983244      5.310399
  H      -1.059473      0.882937      6.566591
  H      -1.528551      3.901570      6.259801
  H      -0.718059      3.110163      7.633452
  H      -4.422575      5.860157      6.862227
  H      -2.961256      5.340962      6.021293
  H      -4.231800      4.145869      8.551888
  H      -2.601107      4.865078      8.435455
  H      -3.982851      0.558342      9.772513
  H      -4.889102      2.025387      9.299645
  H      -1.964595      1.319014      8.637709
  H      -2.487360      2.669256      9.678491
  C      -2.952589      0.575181      4.567676
  N      -4.290551      0.590058      4.428932
  C      -5.019656     -0.387172      3.757128
  O      -6.164343     -0.168613      3.374807
  C      -4.384203     -1.733134      3.539332
  C      -4.556506     -2.376698      2.306180
  C      -4.022152     -3.648259      2.106014
  C      -3.337560     -4.305613      3.133886
  C      -3.196372     -3.662720      4.363206
  Br     -2.290725     -4.553097      5.792323
  C      -3.700801     -2.382836      4.579700
  C      -5.637881      4.518612      5.111486
  N      -5.890817      5.792268      5.003930
  C      -6.932203      6.143456      4.142311
  O      -7.249173      5.514070      3.131349
  C      -7.654510      7.395464      4.540598
  C      -8.742061      7.828790      3.771726
  C      -9.485417      8.936740      4.171782
  C      -9.166642      9.615974      5.350197
  C      -8.077693      9.174391      6.102866
  Br     -7.664945     10.042223      7.758802
  C      -7.308452      8.087484      5.710526
  C      -5.704802      0.808391      7.169325
  N      -6.303470      2.036441      7.359483
  C      -7.590549      2.206049      6.885578
  O      -8.297007      1.293888      6.434516
  C      -8.138257      3.595897      7.029509
  C      -7.608747      4.518855      7.941421
  C      -8.222773      5.756540      8.121187
  C      -9.366000      6.093724      7.392288
  C      -9.867726      5.175751      6.470096
  Br    -11.425363      5.624671      5.456840
  C      -9.272144      3.937034      6.277524
  H      -2.291746     -0.219196      4.189631
  H      -5.113656     -1.871456      1.516266
  H      -4.141708     -4.145111      1.141953
  H      -2.928446     -5.304169      2.982472
  H      -3.597187     -1.909924      5.557162
  H      -6.264127      3.764626      4.607338
  H      -9.003210      7.269630      2.873615
  H     -10.338277      9.269229      3.577797
  H      -9.760404     10.467329      5.681035
  H      -6.466229      7.744302      6.307624
  H      -6.198096     -0.054316      6.718863
  H      -6.732479      4.239488      8.525538
  H      -7.816532      6.480070      8.830620
  H      -9.847958      7.059169      7.529619
  H      -9.666933      3.221833      5.557601
71
Coordinates from ORCA-job orca E -13728.289449766522
  N      -2.553615      1.657523      5.259385
  Mo     -4.370705      2.022265      6.199681
  N      -4.398631      0.690789      7.719613
  C      -4.055964      1.284262      9.014615
  C      -2.751570      2.032391      8.818679
  N      -2.863289      2.906029      7.605680
  C      -1.538706      3.015390      6.898245
  C      -1.303866      1.818511      5.976259
  C      -3.389835      4.264692      7.937539
  C      -3.861335      4.964512      6.671567
  N      -4.651588      4.007356      5.882229
  H      -0.455096      2.028366      5.304936
  H      -1.064471      0.908468      6.552927
  H      -1.567645      3.924643      6.286138
  H      -0.734306      3.126900      7.641714
  H      -4.481599      5.836015      6.927476
  H      -3.020933      5.346599      6.067655
  H      -4.245324      4.114753      8.609454
  H      -2.624874      4.853378      8.472512
  H      -3.927671      0.498341      9.778553
  H      -4.867313      1.955038      9.346853
  H      -1.942322      1.313491      8.630854
  H      -2.476363      2.637273      9.697892
  C      -2.975182      0.614512      4.561078
  N      -4.315806      0.620156      4.445287
  C      -5.051162     -0.358900      3.776831
  O      -6.209604     -0.147352      3.434041
  C      -4.404977     -1.692110      3.531140
  C      -4.599777     -2.328288      2.297725
  C      -4.054968     -3.591325      2.074387
  C      -3.337391     -4.247417      3.080032
  C      -3.173159     -3.611937      4.310219
  Br     -2.218559     -4.500054      5.708641
  C      -3.688220     -2.340611      4.549698
  C      -5.670018      4.499194      5.141488
  N      -5.913009      5.772959      5.012355
  C      -6.932879      6.123725      4.127017
  O      -7.240215      5.485792      3.119545
  C      -7.645009      7.390876      4.493858
  C      -8.716190      7.826356      3.703948
  C      -9.447319      8.953034      4.075274
  C      -9.132678      9.649871      5.245449
  C      -8.061341      9.204608      6.018755
  Br     -7.655157     10.096909      7.663159
  C      -7.304378      8.098261      5.655228
  C      -5.696553      0.763793      7.209126
  N      -6.301043      1.985940      7.411618
  C      -7.607239      2.144851      6.998645
  O      -8.346138      1.218714      6.632639
  C      -8.134263      3.546822      7.095888
  C      -7.585640      4.489726      7.975782
  C      -8.176072      5.744820      8.115306
  C      -9.312116      6.079513      7.375039
  C      -9.831776      5.141444      6.483678
  Br    -11.375238      5.591350      5.449519
  C      -9.262491      3.883974      6.334021
  H      -2.313927     -0.165910      4.155826
  H      -5.181734     -1.824978      1.524502
  H      -4.192438     -4.081894      1.109371
  H      -2.919825     -5.239534      2.911198
  H      -3.564279     -1.874394      5.528238
  H      -6.294166      3.743207      4.636838
  H      -8.973859      7.255208      2.812142
  H     -10.286733      9.287763      3.464273
  H      -9.716458     10.517338      5.553039
  H      -6.475303      7.752002      6.268027
  H      -6.193170     -0.099917      6.760352
  H      -6.713607      4.212077      8.566958
  H      -7.755114      6.482317      8.801328
  H      -9.774975      7.059132      7.479137
  H      -9.671383      3.152165      5.639248
71
Coordinates from ORCA-job orca E -13728.290059502369
  N      -2.577085      1.693416      5.269502
  Mo     -4.390391      1.998113      6.246654
  N      -4.370067      0.651001      7.748513
  C      -4.004397      1.223642      9.044627
  C      -2.724363      2.006563      8.834846
  N      -2.876596      2.900501      7.640536
  C      -1.565965      3.046401      6.913857
  C      -1.321065      1.868392      5.969343
  C      -3.421878      4.243834      7.997502
  C      -3.932525      4.947508      6.748216
  N      -4.714503      3.985974      5.958380
  H      -0.485991      2.104642      5.289695
  H      -1.055512      0.954730      6.529385
  H      -1.622878      3.963646      6.314807
  H      -0.750555      3.163048      7.644901
  H      -4.567510      5.801597      7.026868
  H      -3.110789      5.356676      6.137145
  H      -4.256006      4.072318      8.691516
  H      -2.655774      4.844148      8.518236
  H      -3.836556      0.423600      9.786105
  H      -4.821588      1.865129      9.418063
  H      -1.903342      1.311289      8.613649
  H      -2.442824      2.599616      9.719735
  C      -3.002505      0.662272      4.559548
  N      -4.347535      0.651615      4.478599
  C      -5.094366     -0.328433      3.818432
  O      -6.265162     -0.122988      3.520608
  C      -4.437771     -1.646585      3.530328
  C      -4.655559     -2.261967      2.290255
  C      -4.102286     -3.514760      2.028490
  C      -3.353179     -4.181922      3.003448
  C      -3.166834     -3.568433      4.241644
  Br     -2.166683     -4.472853      5.597639
  C      -3.691117     -2.307537      4.519136
  C      -5.723105      4.468990      5.202002
  N      -5.960675      5.742819      5.054574
  C      -6.952026      6.092663      4.139698
  O      -7.245800      5.444280      3.136090
  C      -7.650902      7.378926      4.463451
  C      -8.689877      7.822490      3.634437
  C      -9.401635      8.975305      3.960770
  C      -9.099813      9.692571      5.123666
  C      -8.062906      9.236478      5.937190
  Br     -7.672553     10.160060      7.568702
  C      -7.326145      8.102171      5.619671
  C      -5.678579      0.709221      7.269227
  N      -6.290289      1.924322      7.485025
  C      -7.613789      2.074570      7.136158
  O      -8.383990      1.138370      6.874078
  C      -8.115194      3.488633      7.163547
  C      -7.541815      4.463596      7.990400
  C      -8.097579      5.740856      8.057953
  C      -9.219686      6.066264      7.293465
  C      -9.763461      5.095051      6.455178
  Br    -11.282180      5.537617      5.382443
  C      -9.233071      3.812977      6.382263
  H      -2.345006     -0.101039      4.117587
  H      -5.261240     -1.750544      1.540828
  H      -4.258170     -3.987886      1.057172
  H      -2.928267     -5.166581      2.805641
  H      -3.550371     -1.861016      5.504608
  H      -6.340904      3.708423      4.696437
  H      -8.935648      7.238779      2.746483
  H     -10.214353      9.317775      3.317558
  H      -9.666548     10.584014      5.393582
  H      -6.522943      7.747577      6.262528
  H      -6.178143     -0.155821      6.823924
  H      -6.676405      4.195087      8.595467
  H      -7.658169      6.501135      8.706068
  H      -9.655082      7.064320      7.338187
  H      -9.662087      3.054125      5.731080
71
Coordinates from ORCA-job orca E -13728.290512228477
  N      -2.596991      1.712440      5.265272
  Mo     -4.403313      1.989382      6.267908
  N      -4.351157      0.635519      7.762433
  C      -3.975527      1.198723      9.058701
  C      -2.707705      1.999735      8.837406
  N      -2.884733      2.900725      7.651099
  C      -1.584128      3.062775      6.910602
  C      -1.337212      1.893593      5.955516
  C      -3.438587      4.235391      8.021682
  C      -3.967330      4.942225      6.782201
  N      -4.746144      3.981588      5.991276
  H      -0.511446      2.145186      5.270223
  H      -1.055192      0.978292      6.504363
  H      -1.655880      3.982494      6.317005
  H      -0.761496      3.183352      7.633130
  H      -4.607111      5.788751      7.073041
  H      -3.153533      5.364231      6.169978
  H      -4.261463      4.052280      8.725627
  H      -2.672003      4.841320      8.534636
  H      -3.785459      0.392992      9.788272
  H      -4.794318      1.825843      9.452373
  H      -1.883067      1.314916      8.597846
  H      -2.417950      2.589424      9.721720
  C      -3.024610      0.685589      4.553713
  N      -4.370123      0.668063      4.489712
  C      -5.121985     -0.313589      3.837379
  O      -6.295989     -0.112174      3.553853
  C      -4.458780     -1.624401      3.534208
  C      -4.681510     -2.232492      2.291900
  C      -4.117761     -3.476928      2.015029
  C      -3.352921     -4.143293      2.977514
  C      -3.162282     -3.537768      4.218303
  Br     -2.140337     -4.442327      5.556618
  C      -3.696971     -2.284958      4.510555
  C      -5.742272      4.464844      5.220367
  N      -5.969374      5.740407      5.064729
  C      -6.943505      6.092153      4.133154
  O      -7.234267      5.435213      3.130421
  C      -7.627647      7.392359      4.432491
  C      -8.661494      7.835626      3.597744
  C      -9.358801      9.001933      3.906017
  C      -9.047280      9.735157      5.055142
  C      -8.016187      9.278688      5.874268
  Br     -7.613528     10.221525      7.491134
  C      -7.293876      8.130197      5.574896
  C      -5.663729      0.680424      7.296421
  N      -6.284590      1.891098      7.519813
  C      -7.615996      2.027144      7.195139
  O      -8.381536      1.080905      6.957323
  C      -8.126441      3.437751      7.209674
  C      -7.559123      4.426060      8.027983
  C      -8.113656      5.704889      8.072405
  C      -9.227073      6.019484      7.291006
  C      -9.766081      5.034531      6.463147
  Br    -11.268177      5.466339      5.363264
  C      -9.240391      3.748757      6.417439
  H      -2.372783     -0.075394      4.099506
  H      -5.298051     -1.720462      1.552682
  H      -4.277010     -3.943631      1.041918
  H      -2.918846     -5.121108      2.768425
  H      -3.552985     -1.844777      5.497799
  H      -6.356788      3.706106      4.710106
  H      -8.914781      7.240652      2.721083
  H     -10.167484      9.343995      3.258872
  H      -9.602106     10.638028      5.311099
  H      -6.495879      7.775118      6.222671
  H      -6.159525     -0.192351      6.863671
  H      -6.695430      4.168593      8.640414
  H      -7.678904      6.475760      8.713007
  H      -9.659827      7.019203      7.313997
  H      -9.669120      2.978659      5.777025
71
Coordinates from ORCA-job orca E -13728.290860988052
  N      -2.627971      1.741563      5.254759
  Mo     -4.422258      1.975473      6.294874
  N      -4.331499      0.612014      7.775049
  C      -3.937009      1.158851      9.072390
  C      -2.684017      1.979775      8.836298
  N      -2.899130      2.894418      7.666012
  C      -1.614584      3.088704      6.904160
  C      -1.361030      1.937661      5.928490
  C      -3.474133      4.211383      8.066166
  C      -4.031658      4.927039      6.845271
  N      -4.801240      3.967341      6.045767
  H      -0.551297      2.216260      5.233981
  H      -1.051261      1.019635      6.457543
  H      -1.714054      4.015117      6.324544
  H      -0.782269      3.214704      7.614360
  H      -4.682489      5.756823      7.159133
  H      -3.230439      5.377413      6.234674
  H      -4.281760      3.999051      8.781175
  H      -2.711287      4.827358      8.575904
  H      -3.717919      0.342695      9.782049
  H      -4.753039      1.768572      9.497886
  H      -1.857543      1.308088      8.565796
  H      -2.379986      2.561814      9.720990
  C      -3.056951      0.717589      4.539446
  N      -4.403930      0.685989      4.502405
  C      -5.160861     -0.299225      3.863405
  O      -6.348889     -0.120504      3.624753
  C      -4.486023     -1.600630      3.541935
  C      -4.735209     -2.214109      2.306724
  C      -4.156040     -3.446057      2.012390
  C      -3.348085     -4.094847      2.950288
  C      -3.130614     -3.483934      4.184742
  Br     -2.049222     -4.365472      5.488839
  C      -3.680712     -2.243112      4.493527
  C      -5.780056      4.449296      5.252575
  N      -5.997297      5.727922      5.095545
  C      -6.946559      6.085620      4.141881
  O      -7.232642      5.419777      3.140872
  C      -7.613237      7.402581      4.413460
  C      -8.627654      7.851535      3.558395
  C      -9.306101      9.034917      3.839178
  C      -8.994705      9.782027      4.979283
  C      -7.983072      9.319595      5.819725
  Br     -7.574808     10.287903      7.421401
  C      -7.280511      8.152542      5.549021
  C      -5.653364      0.643110      7.334538
  N      -6.282127      1.847553      7.570836
  C      -7.622270      1.972394      7.269269
  O      -8.386753      1.018330      7.062241
  C      -8.128740      3.383721      7.259555
  C      -7.560338      4.386671      8.060091
  C      -8.092699      5.674782      8.056267
  C      -9.182537      5.985775      7.240447
  C      -9.726515      4.983356      6.435816
  Br    -11.191895      5.412038      5.286452
  C      -9.227708      3.685646      6.443519
  H      -2.405792     -0.032402      4.066163
  H      -5.384574     -1.714684      1.587533
  H      -4.336247     -3.916986      1.044967
  H      -2.900812     -5.062477      2.727581
  H      -3.514499     -1.797702      5.475712
  H      -6.384430      3.689096      4.731606
  H      -8.879332      7.247726      2.687022
  H     -10.098886      9.382586      3.175355
  H      -9.532833     10.700277      5.211915
  H      -6.497370      7.793733      6.212331
  H      -6.146027     -0.233269      6.904891
  H      -6.706869      4.137106      8.690103
  H      -7.657353      6.457368      8.682460
  H      -9.593905      6.993915      7.219436
  H      -9.664634      2.901953      5.824179
71
Coordinates from ORCA-job orca E -13728.291098060854
  N      -2.650358      1.769078      5.251520
  Mo     -4.431717      1.968733      6.325955
  N      -4.307817      0.603572      7.798838
  C      -3.901389      1.145782      9.094421
  C      -2.656680      1.977363      8.842495
  N      -2.900767      2.896173      7.681452
  C      -1.632608      3.115000      6.899192
  C      -1.377281      1.975993      5.910602
  C      -3.489669      4.199866      8.102912
  C      -4.074960      4.920625      6.899556
  N      -4.836614      3.956484      6.100261
  H      -0.581437      2.273608      5.207966
  H      -1.046567      1.057212      6.425131
  H      -1.756140      4.043827      6.327982
  H      -0.790612      3.248714      7.596913
  H      -4.734346      5.736243      7.232657
  H      -3.290859      5.392555      6.284460
  H      -4.284234      3.967212      8.824496
  H      -2.730835      4.822328      8.608507
  H      -3.667146      0.328383      9.796760
  H      -4.715296      1.748396      9.531672
  H      -1.830588      1.312101      8.555498
  H      -2.342730      2.556930      9.725421
  C      -3.080063      0.743461      4.536862
  N      -4.427912      0.698944      4.520166
  C      -5.187258     -0.290334      3.892037
  O      -6.378067     -0.117372      3.665553
  C      -4.507977     -1.583690      3.543023
  C      -4.758594     -2.174914      2.297333
  C      -4.175015     -3.399560      1.977991
  C      -3.361676     -4.063822      2.901086
  C      -3.144472     -3.476447      4.146996
  Br     -2.060147     -4.381868      5.432767
  C      -3.698274     -2.242583      4.480373
  C      -5.801958      4.434986      5.291595
  N      -6.015966      5.714280      5.128955
  C      -6.943651      6.072729      4.154863
  O      -7.219038      5.402207      3.153714
  C      -7.600996      7.400673      4.399281
  C      -8.597770      7.845519      3.520624
  C      -9.266733      9.042057      3.768521
  C      -8.960963      9.808126      4.897340
  C      -7.963788      9.351945      5.759908
  Br     -7.549073     10.359809      7.330906
  C      -7.273967      8.169363      5.525435
  C      -5.636951      0.619482      7.374682
  N      -6.274389      1.818296      7.619325
  C      -7.616820      1.935200      7.325711
  O      -8.376617      0.975178      7.129885
  C      -8.125908      3.343680      7.301352
  C      -7.560998      4.355700      8.090460
  C      -8.085557      5.646841      8.058117
  C      -9.158352      5.952760      7.218074
  C      -9.703154      4.938948      6.429495
  Br    -11.149751      5.359162      5.254555
  C      -9.217300      3.636293      6.471875
  H      -2.430831      0.000738      4.049925
  H      -5.412412     -1.663695      1.590399
  H      -4.356016     -3.852949      1.002284
  H      -2.911092     -5.026131      2.658518
  H      -3.533407     -1.815699      5.470676
  H      -6.400048      3.673750      4.765482
  H      -8.842091      7.228540      2.655253
  H     -10.045493      9.386841      3.085671
  H      -9.489514     10.738789      5.101860
  H      -6.500950      7.816130      6.204441
  H      -6.124914     -0.262602      6.952426
  H      -6.716432      4.112956      8.735077
  H      -7.658316      6.436145      8.680842
  H      -9.559661      6.964473      7.171099
  H      -9.658579      2.842255      5.869864
71
Coordinates from ORCA-job orca E -13728.291188215995
  N      -2.657836      1.774534      5.243835
  Mo     -4.430995      1.970979      6.331587
  N      -4.302845      0.614361      7.804620
  C      -3.884149      1.150103      9.099125
  C      -2.637387      1.976259      8.832697
  N      -2.900917      2.899367      7.679656
  C      -1.644831      3.136559      6.884753
  C      -1.382414      2.003356      5.892576
  C      -3.501798      4.191593      8.120568
  C      -4.098299      4.921818      6.928381
  N      -4.849228      3.958446      6.120163
  H      -0.600358      2.318434      5.182633
  H      -1.028364      1.089544      6.399267
  H      -1.788135      4.064345      6.317361
  H      -0.798213      3.280750      7.574930
  H      -4.764926      5.726656      7.273960
  H      -3.321050      5.411987      6.318598
  H      -4.291715      3.937933      8.839335
  H      -2.747888      4.814922      8.632153
  H      -3.647533      0.330131      9.797164
  H      -4.690410      1.758402      9.542591
  H      -1.820571      1.307081      8.528982
  H      -2.306049      2.552905      9.711171
  C      -3.082545      0.739193      4.537371
  N      -4.428978      0.689947      4.523200
  C      -5.191836     -0.298080      3.903044
  O      -6.384643     -0.127176      3.682825
  C      -4.515752     -1.593056      3.548751
  C      -4.777140     -2.183574      2.304574
  C      -4.194088     -3.406423      1.979002
  C      -3.370273     -4.069581      2.894056
  C      -3.142164     -3.482727      4.138729
  Br     -2.045495     -4.387715      5.414160
  C      -3.694571     -2.250109      4.477763
  C      -5.798946      4.434676      5.295210
  N      -6.017607      5.714677      5.139822
  C      -6.933617      6.072824      4.155921
  O      -7.203382      5.400488      3.153000
  C      -7.589691      7.403292      4.393950
  C      -8.580248      7.847719      3.509204
  C      -9.249685      9.045462      3.751465
  C      -8.950145      9.813036      4.880791
  C      -7.957963      9.358255      5.749950
  Br     -7.555569     10.370496      7.328218
  C      -7.267877      8.174279      5.520579
  C      -5.635597      0.620703      7.390810
  N      -6.277646      1.815126      7.642446
  C      -7.617461      1.927500      7.321157
  O      -8.360254      0.966161      7.080677
  C      -8.132682      3.333183      7.311567
  C      -7.584297      4.337500      8.120784
  C      -8.102508      5.630635      8.082667
  C      -9.153949      5.947377      7.219567
  C      -9.686830      4.938974      6.415710
  Br    -11.105161      5.372965      5.212168
  C      -9.207034      3.633231      6.461925
  H      -2.432742     -0.007910      4.057423
  H      -5.439602     -1.672397      1.605219
  H      -4.383103     -3.860041      1.004841
  H      -2.919935     -5.030322      2.646039
  H      -3.520797     -1.821378      5.466090
  H      -6.384052      3.672136      4.757228
  H      -8.820951      7.228060      2.645924
  H     -10.025618      9.389198      3.065895
  H      -9.480688     10.743474      5.083425
  H      -6.500842      7.821097      6.206505
  H      -6.120353     -0.261386      6.967164
  H      -6.754164      4.090746      8.782116
  H      -7.687675      6.414874      8.718280
  H      -9.546429      6.961756      7.165518
  H      -9.641060      2.843139      5.848510
71
Coordinates from ORCA-job orca E -13728.291280240381
  N      -2.683505      1.794101      5.239859
  Mo     -4.447296      1.963295      6.346245
  N      -4.302893      0.590111      7.806352
  C      -3.880220      1.122766      9.103063
  C      -2.639745      1.956628      8.835898
  N      -2.915852      2.886975      7.692356
  C      -1.667902      3.142776      6.891348
  C      -1.406176      2.019168      5.887345
  C      -3.527511      4.170739      8.147850
  C      -4.134035      4.910113      6.965246
  N      -4.875446      3.945509      6.147170
  H      -0.625695      2.341597      5.178527
  H      -1.050909      1.101511      6.385908
  H      -1.822601      4.074751      6.334407
  H      -0.817427      3.286709      7.576142
  H      -4.810597      5.701607      7.322447
  H      -3.367110      5.418735      6.357022
  H      -4.315983      3.901033      8.862562
  H      -2.779147      4.793399      8.668761
  H      -3.638252      0.299853      9.796865
  H      -4.688277      1.726609      9.551267
  H      -1.820801      1.292959      8.524723
  H      -2.308227      2.528796      9.717049
  C      -3.101907      0.762075      4.527045
  N      -4.447830      0.701048      4.515245
  C      -5.201630     -0.294320      3.894959
  O      -6.401234     -0.139952      3.692630
  C      -4.515084     -1.580936      3.535569
  C      -4.784198     -2.178036      2.296411
  C      -4.191546     -3.395412      1.969225
  C      -3.350789     -4.046140      2.877573
  C      -3.114075     -3.452289      4.117180
  Br     -1.992139     -4.338545      5.383771
  C      -3.675352     -2.224752      4.457739
  C      -5.822259      4.422617      5.319847
  N      -6.040193      5.702132      5.158980
  C      -6.951963      6.056448      4.169431
  O      -7.222077      5.379174      3.173070
  C      -7.596832      7.394771      4.385340
  C      -8.586625      7.826471      3.492925
  C      -9.243833      9.035648      3.704702
  C      -8.930253      9.828104      4.810363
  C      -7.936831      9.387783      5.686087
  Br     -7.507818     10.446940      7.220342
  C      -7.261708      8.190291      5.489350
  C      -5.638504      0.598867      7.399243
  N      -6.275398      1.794150      7.659153
  C      -7.613823      1.916715      7.335618
  O      -8.368535      0.962578      7.100048
  C      -8.114183      3.327675      7.326437
  C      -7.551264      4.322970      8.136160
  C      -8.057521      5.621613      8.106498
  C      -9.110114      5.952754      7.250011
  C      -9.657173      4.952224      6.444091
  Br    -11.082743      5.402362      5.254982
  C      -9.189005      3.641467      6.481778
  H      -2.442492      0.026386      4.044041
  H      -5.460368     -1.677892      1.602146
  H      -4.386503     -3.854767      0.998766
  H      -2.893381     -5.002667      2.627768
  H      -3.492384     -1.789218      5.441477
  H      -6.405090      3.660778      4.777720
  H      -8.835597      7.188523      2.646168
  H     -10.019733      9.369010      3.013239
  H      -9.450497     10.768497      4.988415
  H      -6.493029      7.848214      6.179928
  H      -6.127225     -0.282335      6.973632
  H      -6.724520      4.063905      8.797014
  H      -7.634971      6.397260      8.747939
  H      -9.492331      6.972489      7.203112
  H      -9.631391      2.856350      5.865767
71
Coordinates from ORCA-job orca E -13728.291332228449
  N      -2.675871      1.792817      5.236362
  Mo     -4.443886      1.965237      6.332939
  N      -4.307016      0.589060      7.791016
  C      -3.893398      1.126316      9.088867
  C      -2.650121      1.957465      8.830915
  N      -2.916449      2.887974      7.686906
  C      -1.665270      3.140996      6.891410
  C      -1.401859      2.014860      5.890599
  C      -3.525325      4.173452      8.141424
  C      -4.128158      4.914757      6.957438
  N      -4.866626      3.950708      6.134054
  H      -0.615588      2.330868      5.185677
  H      -1.054596      1.097591      6.395333
  H      -1.817151      4.071434      6.332232
  H      -0.817063      3.285897      7.578298
  H      -4.807902      5.704256      7.312905
  H      -3.360138      5.425733      6.350970
  H      -4.317806      3.904869      8.853239
  H      -2.775810      4.791894      8.666964
  H      -3.660256      0.306126      9.788801
  H      -4.705384      1.732945      9.526134
  H      -1.829378      1.293411      8.526956
  H      -2.325089      2.528620      9.714893
  C      -3.092480      0.759824      4.525417
  N      -4.439129      0.704201      4.505780
  C      -5.190554     -0.295765      3.888918
  O      -6.386188     -0.136533      3.673369
  C      -4.504887     -1.584318      3.537933
  C      -4.770060     -2.185944      2.300349
  C      -4.181872     -3.408472      1.981968
  C      -3.349993     -4.059814      2.898043
  C      -3.117309     -3.461478      4.136026
  Br     -2.006786     -4.348195      5.413478
  C      -3.674573     -2.229009      4.468060
  C      -5.808902      4.428051      5.299106
  N      -6.027740      5.707187      5.137418
  C      -6.936839      6.065169      4.146488
  O      -7.197784      5.396793      3.141945
  C      -7.593291      7.396079      4.380207
  C      -8.589135      7.830810      3.496445
  C      -9.253911      9.034228      3.726144
  C      -8.940936      9.817735      4.840894
  C      -7.942576      9.373857      5.707837
  Br     -7.514729     10.420180      7.254266
  C      -7.261022      8.181768      5.493713
  C      -5.640937      0.603249      7.376127
  N      -6.278199      1.797884      7.640066
  C      -7.616062      1.924835      7.320241
  O      -8.374310      0.973759      7.085479
  C      -8.115971      3.337142      7.317940
  C      -7.541483      4.331468      8.118941
  C      -8.050667      5.629135      8.098290
  C      -9.119661      5.959154      7.262249
  C      -9.677763      4.960180      6.465834
  Br    -11.127315      5.407546      5.304959
  C      -9.205037      3.652161      6.493391
  H      -2.434181      0.020381      4.045835
  H      -5.439585     -1.686102      1.599671
  H      -4.373773     -3.871214      1.012376
  H      -2.896646     -5.020755      2.655333
  H      -3.495486     -1.790988      5.451196
  H      -6.389665      3.666347      4.752057
  H      -8.835926      7.200541      2.641510
  H     -10.034115      9.369904      3.041187
  H      -9.465887     10.753670      5.032160
  H      -6.488423      7.837009      6.177794
  H      -6.128184     -0.279891      6.953408
  H      -6.703739      4.071155      8.764863
  H      -7.616702      6.404272      8.730809
  H      -9.505755      6.977410      7.223585
  H      -9.653249      2.868885      5.883910
71
Coordinates from ORCA-job orca E -13728.291336826653
  N      -2.660782      1.791022      5.238301
  Mo     -4.435666      1.970724      6.319496
  N      -4.306345      0.591633      7.772631
  C      -3.886432      1.120485      9.070885
  C      -2.644091      1.952094      8.814416
  N      -2.910706      2.893483      7.679639
  C      -1.659204      3.153917      6.887184
  C      -1.387612      2.030075      5.886772
  C      -3.515978      4.178118      8.140655
  C      -4.122726      4.921417      6.960869
  N      -4.861300      3.960868      6.136193
  H      -0.607105      2.351813      5.178299
  H      -1.029424      1.117673      6.393845
  H      -1.816844      4.084030      6.328349
  H      -0.811046      3.303352      7.573852
  H      -4.804898      5.707462      7.319474
  H      -3.356925      5.435194      6.354982
  H      -4.303808      3.910700      8.857244
  H      -2.761848      4.792457      8.662041
  H      -3.652440      0.296073      9.765512
  H      -4.697828      1.722333      9.516208
  H      -1.826067      1.291096      8.498310
  H      -2.312642      2.513699      9.702278
  C      -3.075654      0.757590      4.526725
  N      -4.424272      0.700091      4.504258
  C      -5.181437     -0.298005      3.889031
  O      -6.374085     -0.128643      3.669218
  C      -4.502289     -1.590241      3.541592
  C      -4.771030     -2.194052      2.306554
  C      -4.193797     -3.422979      1.993177
  C      -3.369687     -4.078769      2.912405
  C      -3.133535     -3.478394      4.147654
  Br     -2.034040     -4.371417      5.430051
  C      -3.680368     -2.240183      4.474838
  C      -5.807012      4.439975      5.310110
  N      -6.030303      5.719356      5.154593
  C      -6.940852      6.073009      4.164888
  O      -7.199136      5.399216      3.163103
  C      -7.602023      7.403099      4.391726
  C      -8.593075      7.832856      3.499747
  C      -9.257389      9.038013      3.718291
  C      -8.947381      9.829890      4.828811
  C      -7.955015      9.390446      5.703946
  Br     -7.528084     10.453539      7.238945
  C      -7.275396      8.195229      5.502404
  C      -5.639783      0.607335      7.361878
  N      -6.282216      1.793034      7.636537
  C      -7.618553      1.915416      7.310317
  O      -8.372485      0.964368      7.062687
  C      -8.122416      3.327350      7.314308
  C      -7.566626      4.310644      8.145755
  C      -8.075117      5.608027      8.134939
  C      -9.126237      5.949047      7.280793
  C      -9.665362      4.961495      6.453863
  Br    -11.087921      5.423884      5.265087
  C      -9.192404      3.654550      6.469247
  H      -2.414085      0.018956      4.049617
  H      -5.434703     -1.691253      1.603240
  H      -4.388831     -3.887040      1.025518
  H      -2.925716     -5.045184      2.674544
  H      -3.500554     -1.803328      5.457370
  H      -6.387613      3.680172      4.761904
  H      -8.835034      7.197764      2.645956
  H     -10.032991      9.369722      3.025791
  H      -9.468826     10.769341      5.008708
  H      -6.506488      7.854593      6.192021
  H      -6.127836     -0.269145      6.929267
  H      -6.743057      4.039885      8.805525
  H      -7.652473      6.372938      8.790412
  H      -9.512414      6.966882      7.250493
  H      -9.622241      2.881976      5.832073
71
Coordinates from ORCA-job orca E -13728.291412741841
  N      -2.679717      1.801018      5.233828
  Mo     -4.445703      1.967395      6.332526
  N      -4.302067      0.584513      7.782412
  C      -3.877996      1.111252      9.080640
  C      -2.639116      1.947088      8.817650
  N      -2.917730      2.889200      7.685845
  C      -1.672991      3.157433      6.885330
  C      -1.403731      2.038351      5.878631
  C      -3.529189      4.167875      8.155416
  C      -4.141704      4.916182      6.981483
  N      -4.874615      3.956476      6.150786
  H      -0.627418      2.365789      5.168076
  H      -1.040731      1.124003      6.378468
  H      -1.837699      4.088995      6.330895
  H      -0.821208      3.307542      7.567388
  H      -4.828100      5.695485      7.346845
  H      -3.380205      5.440056      6.379371
  H      -4.315067      3.890506      8.869941
  H      -2.778406      4.783303      8.680128
  H      -3.637901      0.285866      9.771902
  H      -4.687986      1.711345      9.530462
  H      -1.821332      1.287960      8.495503
  H      -2.303552      2.508725      9.704045
  C      -3.093202      0.767329      4.522483
  N      -4.439810      0.705518      4.505151
  C      -5.193632     -0.296095      3.893877
  O      -6.390727     -0.137894      3.684925
  C      -4.508740     -1.584840      3.542543
  C      -4.782773     -2.191076      2.309390
  C      -4.197490     -3.414788      1.991072
  C      -3.359499     -4.063119      2.903405
  C      -3.117895     -3.460428      4.137048
  Br     -2.000073     -4.343707      5.410053
  C      -3.672540     -2.226860      4.468779
  C      -5.814122      4.434766      5.317259
  N      -6.035791      5.714303      5.160303
  C      -6.941205      6.068008      4.165628
  O      -7.200767      5.391978      3.164968
  C      -7.594861      7.402492      4.385307
  C      -8.587094      7.832420      3.495050
  C      -9.245583      9.041533      3.709896
  C      -8.928761      9.837166      4.815085
  C      -7.935660      9.396957      5.689513
  Br     -7.504780     10.461252      7.225311
  C      -7.260978      8.198353      5.490436
  C      -5.637443      0.596652      7.377201
  N      -6.278243      1.785528      7.650924
  C      -7.615316      1.909498      7.324706
  O      -8.368792      0.958089      7.080731
  C      -8.116974      3.321641      7.320244
  C      -7.556686      4.312333      8.138466
  C      -8.062315      5.610662      8.114334
  C      -9.116149      5.945118      7.261021
  C      -9.660771      4.950083      6.448255
  Br    -11.087556      5.403259      5.261500
  C      -9.189105      3.642102      6.475514
  H      -2.433845      0.029500      4.041446
  H      -5.456885     -1.693417      1.611842
  H      -4.396595     -3.880735      1.024852
  H      -2.908856     -5.025283      2.661415
  H      -3.488078     -1.787255      5.449868
  H      -6.391312      3.675043      4.765921
  H      -8.835776      7.193772      2.647633
  H     -10.023177      9.372834      3.020054
  H      -9.447117     10.779095      4.994049
  H      -6.492627      7.856872      6.180669
  H      -6.125548     -0.281457      6.946872
  H      -6.730377      4.047955      8.797472
  H      -7.634979      6.382148      8.757348
  H      -9.500780      6.963576      7.220851
  H      -9.624109      2.863536      5.849100
71
Coordinates from ORCA-job orca E -13728.291426320293
  N      -2.683753      1.803608      5.225172
  Mo     -4.447448      1.966132      6.325104
  N      -4.309322      0.579364      7.773144
  C      -3.888494      1.105797      9.073061
  C      -2.647408      1.939350      8.814136
  N      -2.922320      2.882584      7.682906
  C      -1.676846      3.151100      6.884158
  C      -1.408562      2.033311      5.875646
  C      -3.535097      4.160230      8.154975
  C      -4.146577      4.912366      6.982772
  N      -4.875571      3.954053      6.146203
  H      -0.628091      2.358332      5.168587
  H      -1.052183      1.116142      6.374581
  H      -1.839893      4.083605      6.331396
  H      -0.826026      3.299193      7.567441
  H      -4.836367      5.687914      7.350015
  H      -3.385423      5.441353      6.384241
  H      -4.322843      3.879996      8.866698
  H      -2.785334      4.774015      8.683772
  H      -3.651988      0.279918      9.764917
  H      -4.698308      1.707550      9.520258
  H      -1.829791      1.278518      8.494950
  H      -2.313813      2.499643      9.702013
  C      -3.096087      0.769255      4.513012
  N      -4.441607      0.707320      4.493765
  C      -5.191089     -0.299940      3.886670
  O      -6.388718     -0.148795      3.676678
  C      -4.501171     -1.587944      3.541611
  C      -4.773115     -2.201575      2.311685
  C      -4.182334     -3.423977      1.999274
  C      -3.340573     -4.063642      2.914169
  C      -3.100868     -3.453473      4.144539
  Br     -1.977800     -4.324434      5.421030
  C      -3.660997     -2.220940      4.470228
  C      -5.813702      4.432899      5.310244
  N      -6.037535      5.712456      5.156212
  C      -6.944539      6.066818      4.162482
  O      -7.203409      5.392351      3.160909
  C      -7.599568      7.400039      4.383811
  C      -8.595951      7.827169      3.496615
  C      -9.253137      9.036855      3.709852
  C      -8.930385      9.836218      4.810061
  C      -7.933274      9.398593      5.681790
  Br     -7.490980     10.470494      7.207256
  C      -7.260718      8.198906      5.485184
  C      -5.644715      0.598241      7.364200
  N      -6.283674      1.787497      7.642990
  C      -7.618597      1.918531      7.310464
  O      -8.373581      0.971624      7.050926
  C      -8.116634      3.332016      7.321595
  C      -7.549734      4.314222      8.145329
  C      -8.052053      5.614366      8.135017
  C      -9.108710      5.959284      7.289251
  C      -9.660073      4.972473      6.470896
  Br    -11.092959      5.438737      5.296415
  C      -9.191335      3.662866      6.484259
  H      -2.434619      0.032212      4.033789
  H      -5.449928     -1.710675      1.611980
  H      -4.379920     -3.895686      1.035569
  H      -2.885486     -5.024604      2.676560
  H      -3.477401     -1.775192      5.448855
  H      -6.388643      3.673098      4.755910
  H      -8.847881      7.186254      2.651960
  H     -10.033756      9.366027      3.022000
  H      -9.446711     10.779341      4.986923
  H      -6.488563      7.860199      6.172955
  H      -6.133199     -0.279698      6.932725
  H      -6.721014      4.041592      8.798049
  H      -7.619189      6.379196      8.782496
  H      -9.490980      6.979315      7.260135
  H      -9.631190      2.890813      5.852873
71
Coordinates from ORCA-job orca E -13728.291447437970
  N      -2.686012      1.807819      5.222446
  Mo     -4.450326      1.967819      6.320308
  N      -4.309068      0.573623      7.762295
  C      -3.887771      1.096147      9.063908
  C      -2.648250      1.932446      8.807344
  N      -2.925715      2.880908      7.680941
  C      -1.681332      3.155230      6.882512
  C      -1.410446      2.041280      5.870442
  C      -3.539590      4.155297      8.160443
  C      -4.152905      4.912952      6.992971
  N      -4.877507      3.957590      6.149688
  H      -0.632875      2.370836      5.162194
  H      -1.049389      1.124319      6.366610
  H      -1.847251      4.089131      6.332632
  H      -0.830517      3.303558      7.565745
  H      -4.846617      5.682854      7.364720
  H      -3.393448      5.449368      6.398851
  H      -4.326497      3.870206      8.871307
  H      -2.789789      4.766622      8.692160
  H      -3.649881      0.268233      9.753015
  H      -4.698314      1.695170      9.513916
  H      -1.830050      1.274311      8.483919
  H      -2.313994      2.488524      9.697653
  C      -3.096108      0.773664      4.508569
  N      -4.442080      0.709435      4.487690
  C      -5.190354     -0.300525      3.883318
  O      -6.388154     -0.150937      3.672490
  C      -4.499850     -1.589572      3.543668
  C      -4.773293     -2.209256      2.317033
  C      -4.182541     -3.432858      2.009479
  C      -3.339011     -4.067803      2.926102
  C      -3.097728     -3.451645      4.153179
  Br     -1.972269     -4.316037      5.432077
  C      -3.658065     -2.217880      4.473986
  C      -5.813967      4.438041      5.313345
  N      -6.038813      5.717859      5.162094
  C      -6.944480      6.071576      4.166613
  O      -7.203086      5.395618      3.165581
  C      -7.599415      7.405113      4.385623
  C      -8.597844      7.829647      3.499495
  C      -9.254527      9.040098      3.711025
  C      -8.928650      9.843513      4.807812
  C      -7.929573      9.408312      5.678132
  Br     -7.482021     10.486159      7.198136
  C      -7.258060      8.207406      5.483917
  C      -5.644572      0.593753      7.355160
  N      -6.282429      1.782614      7.638316
  C      -7.617529      1.915273      7.306994
  O      -8.373742      0.969391      7.048269
  C      -8.114182      3.329206      7.318618
  C      -7.545864      4.310448      8.142201
  C      -8.047587      5.610747      8.133594
  C      -9.105619      5.956526      7.289987
  C      -9.658307      4.970970      6.471664
  Br    -11.094142      5.437765      5.301034
  C      -9.189571      3.661718      6.483007
  H      -2.433093      0.037854      4.029665
  H      -5.451400     -1.721973      1.616002
  H      -4.381564     -3.909180      1.048331
  H      -2.883876     -5.029689      2.692386
  H      -3.473538     -1.767997      5.450618
  H      -6.386520      3.679582      4.754464
  H      -8.851805      7.186098      2.657242
  H     -10.036858      9.366899      3.024170
  H      -9.443624     10.787920      4.982718
  H      -6.484279      7.870969      6.170754
  H      -6.134249     -0.281062      6.918571
  H      -6.716647      4.036495      8.793690
  H      -7.612463      6.374643      8.780668
  H      -9.488276      6.976219      7.262664
  H      -9.630386      2.891415      5.851171
71
Coordinates from ORCA-job orca E -13728.291467195811
  N      -2.689896      1.817003      5.212107
  Mo     -4.453623      1.969588      6.309455
  N      -4.310116      0.565871      7.743326
  C      -3.887285      1.080714      9.046999
  C      -2.649659      1.920840      8.793772
  N      -2.930327      2.877428      7.674966
  C      -1.687788      3.160189      6.876631
  C      -1.413817      2.052805      5.858213
  C      -3.544318      4.147224      8.165237
  C      -4.161735      4.912659      7.005209
  N      -4.880306      3.961964      6.153193
  H      -0.639558      2.389163      5.149542
  H      -1.047368      1.134804      6.348737
  H      -1.857826      4.096362      6.331419
  H      -0.836479      3.308320      7.559538
  H      -4.861063      5.674005      7.384201
  H      -3.405318      5.459616      6.417353
  H      -4.328254      3.856625      8.876804
  H      -2.793276      4.755207      8.698411
  H      -3.646489      0.248871      9.730207
  H      -4.697915      1.674648      9.503098
  H      -1.831193      1.266459      8.463772
  H      -2.313908      2.470132      9.687691
  C      -3.097513      0.782737      4.496690
  N      -4.442957      0.715536      4.475225
  C      -5.189207     -0.300610      3.878120
  O      -6.386855     -0.154663      3.665520
  C      -4.496517     -1.591334      3.549539
  C      -4.770671     -2.222832      2.329161
  C      -4.178836     -3.448390      2.031915
  C      -3.333164     -4.073817      2.952948
  C      -3.091274     -3.446134      4.173916
  Br     -1.963237     -4.297659      5.458855
  C      -3.653074     -2.210255      4.484275
  C      -5.815202      4.444601      5.317428
  N      -6.042253      5.724990      5.171385
  C      -6.948470      6.078543      4.176203
  O      -7.210191      5.400600      3.177368
  C      -7.600874      7.413400      4.392126
  C      -8.602466      7.835915      3.508503
  C      -9.255307      9.048886      3.717278
  C      -8.922211      9.857769      4.808346
  C      -7.920632      9.424099      5.676360
  Br     -7.464036     10.508822      7.190355
  C      -7.252913      8.220245      5.485016
  C      -5.645804      0.588599      7.338198
  N      -6.284560      1.774556      7.630176
  C      -7.619405      1.909002      7.300194
  O      -8.376130      0.964505      7.039093
  C      -8.115258      3.323017      7.314804
  C      -7.546953      4.301872      8.141351
  C      -8.045338      5.603040      8.133614
  C      -9.101265      5.952020      7.288745
  C      -9.654426      4.969120      6.467824
  Br    -11.087072      5.439853      5.294905
  C      -9.188055      3.659340      6.477571
  H      -2.433180      0.048873      4.016810
  H      -5.450374     -1.742836      1.624838
  H      -4.378833     -3.933645      1.075529
  H      -2.877024     -5.037279      2.727448
  H      -3.468847     -1.752294      5.457113
  H      -6.384871      3.688182      4.753415
  H      -8.861730      7.188785      2.670698
  H     -10.040343      9.373538      3.032595
  H      -9.433443     10.804854      4.980905
  H      -6.477284      7.885383      6.170489
  H      -6.135549     -0.282204      6.894922
  H      -6.719246      4.024865      8.793495
  H      -7.608056      6.364557      8.782044
  H      -9.482348      6.971970      7.262292
  H      -9.628786      2.892150      5.841864
71
Coordinates from ORCA-job orca E -13728.291477909088
  N      -2.688978      1.820987      5.202654
  Mo     -4.454248      1.972164      6.295927
  N      -4.314456      0.561974      7.724924
  C      -3.892692      1.071311      9.030975
  C      -2.654330      1.911905      8.783012
  N      -2.933271      2.873422      7.667810
  C      -1.689292      3.159036      6.872528
  C      -1.413358      2.055463      5.850381
  C      -3.546717      4.141270      8.163634
  C      -4.162398      4.912874      7.006585
  N      -4.876863      3.966097      6.147230
  H      -0.639216      2.395475      5.143281
  H      -1.045869      1.135956      6.337295
  H      -1.858303      4.097230      6.330247
  H      -0.839350      3.304803      7.557693
  H      -4.864312      5.670436      7.388304
  H      -3.405003      5.464715      6.424546
  H      -4.331218      3.848048      8.873592
  H      -2.795430      4.746301      8.700052
  H      -3.652405      0.236446      9.710743
  H      -4.703303      1.663606      9.489332
  H      -1.835445      1.258559      8.451693
  H      -2.319672      2.457334      9.679751
  C      -3.094482      0.785901      4.486426
  N      -4.439710      0.717949      4.461594
  C      -5.183855     -0.302234      3.868222
  O      -6.380252     -0.157277      3.648771
  C      -4.490283     -1.595892      3.552909
  C      -4.761913     -2.238419      2.337686
  C      -4.169547     -3.466595      2.052815
  C      -3.325769     -4.083686      2.981204
  C      -3.086473     -3.445033      4.196998
  Br     -1.961239     -4.285124      5.491788
  C      -3.648940     -2.206421      4.494966
  C      -5.811947      4.451045      5.312916
  N      -6.041578      5.731658      5.172706
  C      -6.950304      6.085708      4.179458
  O      -7.214268      5.408252      3.180543
  C      -7.603619      7.419629      4.398475
  C      -8.609344      7.840695      3.518739
  C      -9.262346      9.053130      3.729551
  C      -8.925190      9.863349      4.818460
  C      -7.919589      9.431100      5.682565
  Br     -7.455657     10.518204      7.192062
  C      -7.251911      8.227481      5.489767
  C      -5.649413      0.588727      7.318339
  N      -6.286822      1.774091      7.615366
  C      -7.621164      1.911537      7.284778
  O      -8.378327      0.969190      7.016698
  C      -8.116073      3.325668      7.307429
  C      -7.546301      4.299989      8.138389
  C      -8.044193      5.601446      8.138849
  C      -9.101575      5.955451      7.297860
  C      -9.656605      4.977087      6.472698
  Br    -11.092311      5.454251      5.306193
  C      -9.190443      3.666948      6.474216
  H      -2.428402      0.052363      4.008501
  H      -5.440261     -1.764722      1.627827
  H      -4.367631     -3.960457      1.100477
  H      -2.869092     -5.049091      2.765315
  H      -3.467123     -1.739962      5.464210
  H      -6.379344      3.696223      4.744453
  H      -8.871514      7.192906      2.682159
  H     -10.050477      9.376574      3.047723
  H      -9.435787     10.810452      4.992037
  H      -6.472712      7.894181      6.171954
  H      -6.139775     -0.278459      6.868762
  H      -6.717928      4.019086      8.788006
  H      -7.605518      6.359063      8.790979
  H      -9.482746      6.975623      7.277794
  H      -9.633675      2.903772      5.835529
71
Coordinates from ORCA-job orca E -13728.291489891142
  N      -2.688326      1.828132      5.187822
  Mo     -4.455194      1.974403      6.278571
  N      -4.318487      0.557548      7.702032
  C      -3.898328      1.060476      9.010665
  C      -2.659203      1.901965      8.768825
  N      -2.936473      2.868598      7.657585
  C      -1.691034      3.157885      6.865563
  C      -1.413326      2.059539      5.838212
  C      -3.549386      4.134155      8.159455
  C      -4.163832      4.912073      7.005811
  N      -4.874787      3.969295      6.139638
  H      -0.639013      2.404780      5.133846
  H      -1.044937      1.137657      6.319665
  H      -1.858992      4.098627      6.327422
  H      -0.842518      3.300383      7.553187
  H      -4.867440      5.666407      7.390669
  H      -3.405494      5.468154      6.429068
  H      -4.334051      3.838074      8.868119
  H      -2.797946      4.736607      8.698806
  H      -3.658177      0.222078      9.686098
  H      -4.708916      1.650683      9.471560
  H      -1.839552      1.249967      8.436640
  H      -2.326601      2.443725      9.668533
  C      -3.091745      0.791738      4.471506
  N      -4.436677      0.722912      4.443763
  C      -5.178242     -0.302537      3.855307
  O      -6.372859     -0.158596      3.626618
  C      -4.483601     -1.599943      3.558435
  C      -4.751351     -2.257850      2.350600
  C      -4.157854     -3.489444      2.083485
  C      -3.317109     -4.094505      3.022477
  C      -3.081855     -3.440469      4.230901
  Br     -1.960899     -4.264058      5.539861
  C      -3.645388     -2.198253      4.511086
  C      -5.810258      4.457544      5.307300
  N      -6.041555      5.738634      5.173475
  C      -6.954183      6.095130      4.184259
  O      -7.223495      5.419684      3.185584
  C      -7.605450      7.429129      4.408476
  C      -8.616116      7.850952      3.534754
  C      -9.268142      9.062994      3.750370
  C      -8.925209      9.872044      4.838231
  C      -7.914343      9.439460      5.696147
  Br     -7.442104     10.525284      7.204022
  C      -7.247360      8.236214      5.498476
  C      -5.652862      0.588054      7.293407
  N      -6.290206      1.772058      7.595763
  C      -7.624458      1.911345      7.266365
  O      -8.381881      0.970465      6.993362
  C      -8.119228      3.325245      7.297045
  C      -7.547500      4.295611      8.131248
  C      -8.043881      5.597571      8.137846
  C      -9.101867      5.956402      7.299592
  C      -9.659746      4.981586      6.471871
  Br    -11.097013      5.465039      5.309987
  C      -9.195381      3.670551      6.467673
  H      -2.423349      0.059020      3.995600
  H      -5.427555     -1.793263      1.632762
  H      -4.352603     -3.995461      1.136860
  H      -2.859529     -5.062459      2.820313
  H      -3.467113     -1.719265      5.474876
  H      -6.376102      3.704831      4.734494
  H      -8.883155      7.203933      2.699092
  H     -10.060280      9.386917      3.073364
  H      -9.435344     10.818574      5.015955
  H      -6.464136      7.902521      6.175959
  H      -6.142586     -0.276724      6.838514
  H      -6.718591      4.011541      8.778786
  H      -7.604093      6.351830      8.792890
  H      -9.481302      6.977320      7.283350
  H      -9.641989      2.910257      5.827450
71
Coordinates from ORCA-job orca E -13728.291499315983
  N      -2.686836      1.835145      5.173759
  Mo     -4.455402      1.976441      6.263522
  N      -4.321147      0.555212      7.682749
  C      -3.901993      1.052389      8.993461
  C      -2.662247      1.894435      8.756295
  N      -2.938235      2.864900      7.648101
  C      -1.691422      3.157096      6.859007
  C      -1.412578      2.063265      5.827109
  C      -3.550982      4.128923      8.153966
  C      -4.163359      4.911522      7.002064
  N      -4.872588      3.971874      6.131169
  H      -0.637895      2.413299      5.125600
  H      -1.043632      1.139271      6.303745
  H      -1.858275      4.100055      6.324632
  H      -0.844022      3.296384      7.548675
  H      -4.867064      5.664951      7.388381
  H      -3.403450      5.469033      6.428856
  H      -4.336567      3.830830      8.860726
  H      -2.799969      4.729312      8.696207
  H      -3.662189      0.210931      9.665109
  H      -4.712468      1.641127      9.456255
  H      -1.842103      1.243524      8.423279
  H      -2.331399      2.433686      9.658143
  C      -3.088405      0.797061      4.458609
  N      -4.432909      0.727797      4.427902
  C      -5.172430     -0.301215      3.842251
  O      -6.364762     -0.156262      3.602803
  C      -4.478138     -1.602592      3.563218
  C      -4.742491     -2.274880      2.362588
  C      -4.149137     -3.510285      2.112958
  C      -3.312450     -4.104505      3.062522
  C      -3.080698     -3.435969      4.263721
  Br     -1.965351     -4.244629      5.586855
  C      -3.643902     -2.189828      4.526454
  C      -5.808780      4.463110      5.301100
  N      -6.040904      5.744519      5.172693
  C      -6.956938      6.104271      4.187607
  O      -7.231070      5.431950      3.188198
  C      -7.606214      7.438265      4.418847
  C      -8.620793      7.862599      3.550900
  C      -9.272170      9.073798      3.773082
  C      -8.924645      9.879154      4.861979
  C      -7.909448      9.444560      5.713923
  Br     -7.430491     10.525990      7.222453
  C      -7.243036      8.242252      5.509568
  C      -5.654965      0.587323      7.272591
  N      -6.292646      1.770230      7.578030
  C      -7.627234      1.909884      7.250163
  O      -8.384365      0.969516      6.974230
  C      -8.122591      3.323562      7.285614
  C      -7.549767      4.291889      8.121407
  C      -8.046155      5.593888      8.131877
  C      -9.105115      5.955096      7.295816
  C      -9.664677      4.981827      6.467088
  Br    -11.103777      5.468402      5.308856
  C      -9.200647      3.670415      6.459259
  H      -2.418548      0.064052      3.985090
  H      -5.415820     -1.818466      1.636792
  H      -4.340689     -4.027882      1.171904
  H      -2.855188     -5.075376      2.873906
  H      -3.468948     -1.698684      5.484779
  H      -6.374304      3.712398      4.725531
  H      -8.891701      7.218111      2.714477
  H     -10.067387      9.399826      3.100619
  H      -9.434648     10.824573      5.045236
  H      -6.456559      7.906613      6.182375
  H      -6.143488     -0.276224      6.814133
  H      -6.719994      4.006769      8.767342
  H      -7.606293      6.346575      8.788519
  H      -9.483748      6.976562      7.281711
  H      -9.649320      2.911127      5.818961
71
Coordinates from ORCA-job orca E -13728.291509428751
  N      -2.684549      1.845826      5.154955
  Mo     -4.455129      1.979123      6.244681
  N      -4.321731      0.551616      7.657279
  C      -3.904050      1.041841      8.970897
  C      -2.664066      1.885152      8.739318
  N      -2.939515      2.860817      7.635661
  C      -1.691733      3.158121      6.849733
  C      -1.411272      2.070496      5.811789
  C      -3.553384      4.122081      8.147492
  C      -4.164187      4.910498      6.998733
  N      -4.871853      3.974938      6.122015
  H      -0.636326      2.426570      5.113646
  H      -1.041418      1.144070      6.282718
  H      -1.858526      4.103964      6.320653
  H      -0.845304      3.293813      7.541285
  H      -4.868060      5.662378      7.387565
  H      -3.403240      5.470446      6.429307
  H      -4.340090      3.819921      8.851291
  H      -2.803479      4.719770      8.694186
  H      -3.664792      0.196689      9.638070
  H      -4.714826      1.628519      9.435861
  H      -1.843282      1.236076      8.404258
  H      -2.334897      2.420779      9.643948
  C      -3.083950      0.805377      4.441655
  N      -4.428263      0.735206      4.407408
  C      -5.165429     -0.298200      3.825211
  O      -6.354683     -0.151542      3.571584
  C      -4.472733     -1.605034      3.570269
  C      -4.732947     -2.296129      2.379523
  C      -4.140875     -3.536748      2.153256
  C      -3.310321     -4.117012      3.116783
  C      -3.082931     -3.429523      4.308096
  Br     -1.976165     -4.218902      5.650148
  C      -3.644609     -2.178037      4.547534
  C      -5.808188      4.470512      5.294394
  N      -6.040450      5.752468      5.172654
  C      -6.959719      6.117264      4.192334
  O      -7.239143      5.449514      3.191578
  C      -7.606103      7.451296      4.432388
  C      -8.625599      7.879134      3.572065
  C      -9.276454      9.089019      3.803402
  C      -8.923193      9.889143      4.894130
  C      -7.902508      9.451641      5.738158
  Br     -7.415833     10.526682      7.248935
  C      -7.236666      8.250731      5.524373
  C      -5.655277      0.585276      7.245738
  N      -6.294006      1.766546      7.555075
  C      -7.629026      1.905799      7.228352
  O      -8.385112      0.965484      6.949831
  C      -8.125998      3.318967      7.269225
  C      -7.553308      4.285122      8.107708
  C      -8.050452      5.586860      8.122061
  C      -9.109852      5.950085      7.287426
  C      -9.669824      4.978383      6.456784
  Br    -11.109902      5.467572      5.300808
  C      -9.205304      3.667136      6.444959
  H      -2.412001      0.071762      3.971845
  H      -5.401718     -1.850255      1.643026
  H      -4.328410     -4.069511      1.219838
  H      -2.854423     -5.091909      2.946360
  H      -3.474125     -1.671132      5.498525
  H      -6.373516      3.722541      4.714978
  H      -8.901379      7.238212      2.734560
  H     -10.075765      9.417796      3.137240
  H      -9.433399     10.832949      5.085222
  H      -6.446423      7.912111      6.191307
  H      -6.141885     -0.277571      6.783587
  H      -6.722817      3.999251      8.752353
  H      -7.611071      6.338245      8.780491
  H      -9.487956      6.971876      7.275511
  H      -9.654136      2.908810      5.803315
71
Coordinates from ORCA-job orca E -13728.291520512887
  N      -2.680802      1.860049      5.130860
  Mo     -4.454044      1.982704      6.220787
  N      -4.321188      0.546725      7.624163
  C      -3.905357      1.027885      8.941596
  C      -2.665468      1.873052      8.716995
  N      -2.940136      2.855731      7.619645
  C      -1.691417      3.159706      6.837989
  C      -1.408954      2.080216      5.792321
  C      -3.555583      4.113429      8.138878
  C      -4.164487      4.909228      6.994262
  N      -4.871338      3.979175      6.110869
  H      -0.633553      2.443290      5.098417
  H      -1.038456      1.150770      6.256497
  H      -1.858258      4.109166      6.315815
  H      -0.846024      3.290822      7.531643
  H      -4.868404      5.659311      7.386359
  H      -3.402601      5.471955      6.428911
  H      -4.344007      3.806245      8.838468
  H      -2.807049      4.707120      8.691459
  H      -3.667344      0.178179      9.603244
  H      -4.716865      1.611477      9.409027
  H      -1.844142      1.226567      8.378626
  H      -2.337870      2.403147      9.625413
  C      -3.077944      0.816758      4.420157
  N      -4.421679      0.746251      4.380578
  C      -5.156136     -0.292115      3.802107
  O      -6.340450     -0.142203      3.528069
  C      -4.467055     -1.606199      3.579515
  C      -4.722913     -2.322163      2.402719
  C      -4.133711     -3.569503      2.207455
  C      -3.310963     -4.131102      3.188694
  C      -3.088018     -3.418471      4.365996
  Br     -1.991858     -4.181709      5.731942
  C      -3.646689     -2.160139      4.574564
  C      -5.807908      4.480265      5.287089
  N      -6.040309      5.762873      5.174206
  C      -6.962461      6.134653      4.199259
  O      -7.246756      5.473553      3.195512
  C      -7.606214      7.468090      4.450731
  C      -8.631192      7.900643      3.599378
  C      -9.281245      9.108884      3.842029
  C      -8.920955      9.902432      4.935112
  C      -7.894235      9.460713      5.769779
  Br     -7.397314     10.527916      7.282562
  C      -7.229759      8.261246      5.544803
  C      -5.654438      0.581269      7.211468
  N      -6.294800      1.759962      7.526491
  C      -7.630314      1.898685      7.200965
  O      -8.384970      0.958307      6.918670
  C      -8.129550      3.311145      7.247479
  C      -7.558186      4.274935      8.089598
  C      -8.057344      5.575979      8.108395
  C      -9.117252      5.940695      7.275088
  C      -9.676187      4.970862      6.441489
  Br    -11.117548      5.461933      5.287755
  C      -9.209567      3.660552      6.424642
  H      -2.404269      0.080946      3.955903
  H      -5.385702     -1.890382      1.652439
  H      -4.317099     -4.122330      1.284879
  H      -2.857632     -5.111131      3.042492
  H      -3.481152     -1.632452      5.515270
  H      -6.373767      3.736187      4.703296
  H      -8.912361      7.264581      2.759976
  H     -10.085084      9.441353      3.183193
  H      -9.430633     10.844676      5.135236
  H      -6.435298      7.918526      6.204660
  H      -6.138575     -0.280417      6.744358
  H      -6.727075      3.988420      8.733148
  H      -7.618998      6.326145      8.769025
  H      -9.496114      6.962359      7.266420
  H      -9.656535      2.903347      5.780514
71
Coordinates from ORCA-job orca E -13728.291530461067
  N      -2.677856      1.867434      5.120839
  Mo     -4.451695      1.984600      6.212578
  N      -4.317603      0.545158      7.612031
  C      -3.902514      1.023341      8.931043
  C      -2.663043      1.869544      8.708521
  N      -2.937868      2.854595      7.613460
  C      -1.689182      3.161294      6.833159
  C      -1.406569      2.084876      5.784606
  C      -3.555179      4.110616      8.135059
  C      -4.163358      4.908771      6.992035
  N      -4.871810      3.981022      6.107171
  H      -0.630226      2.449111      5.092369
  H      -1.037302      1.154005      6.247078
  H      -1.856190      4.112353      6.313939
  H      -0.843688      3.290335      7.527120
  H      -4.866528      5.658870      7.385451
  H      -3.401446      5.471860      6.427096
  H      -4.344759      3.800936      8.832164
  H      -2.807883      4.702761      8.690690
  H      -3.665146      0.172080      9.590898
  H      -4.714636      1.605456      9.399399
  H      -1.841639      1.224104      8.368364
  H      -2.335346      2.397419      9.618212
  C      -3.074995      0.822632      4.412057
  N      -4.418544      0.752524      4.369970
  C      -5.152604     -0.286882      3.791903
  O      -6.334058     -0.133806      3.507223
  C      -4.467044     -1.605069      3.583575
  C      -4.721337     -2.330517      2.412254
  C      -4.135293     -3.581336      2.229613
  C      -3.317382     -4.136878      3.218428
  C      -3.096129     -3.414725      4.390259
  Br     -2.006720     -4.169362      5.766587
  C      -3.651609     -2.152861      4.586256
  C      -5.808377      4.484690      5.285131
  N      -6.040212      5.767682      5.175741
  C      -6.961892      6.143030      4.201901
  O      -7.245645      5.485526      3.195680
  C      -7.606010      7.475373      4.458075
  C      -8.632211      7.909981      3.609265
  C      -9.283115      9.116833      3.856878
  C      -8.921975      9.907073      4.952219
  C      -7.893834      9.463356      5.784144
  Br     -7.395245     10.526359      7.299573
  C      -7.228986      8.264996      5.554418
  C      -5.650988      0.579286      7.199500
  N      -6.292467      1.756882      7.516156
  C      -7.628017      1.894500      7.189579
  O      -8.381074      0.953338      6.905896
  C      -8.129416      3.306215      7.237741
  C      -7.561806      4.269440      8.083221
  C      -8.063594      5.569573      8.103137
  C      -9.122347      5.933590      7.268113
  C      -9.677313      4.964339      6.431202
  Br    -11.117023      5.454564      5.274889
  C      -9.207804      3.655311      6.412643
  H      -2.401198      0.084511      3.951478
  H      -5.380240     -1.903306      1.655896
  H      -4.317285     -4.141766      1.311329
  H      -2.866587     -5.119574      3.082257
  H      -3.488253     -1.617547      5.523091
  H      -6.374881      3.742320      4.699695
  H      -8.913796      7.276606      2.767969
  H     -10.088132      9.450804      3.200292
  H      -9.432117     10.848378      5.156032
  H      -6.433755      7.920300      6.212315
  H      -6.133974     -0.282069      6.730579
  H      -6.731599      3.983301      8.728114
  H      -7.627716      6.319823      8.765592
  H      -9.503107      6.954486      7.260819
  H      -9.650384      2.898310      5.765380
71
Coordinates from ORCA-job orca E -13728.291542315244
  N      -2.674011      1.874980      5.111416
  Mo     -4.448296      1.986486      6.204544
  N      -4.313160      0.542640      7.599636
  C      -3.899788      1.018695      8.920443
  C      -2.660760      1.865981      8.700637
  N      -2.934794      2.853358      7.607745
  C      -1.686189      3.162260      6.829224
  C      -1.403551      2.088559      5.778311
  C      -3.554126      4.107634      8.131303
  C      -4.161740      4.908049      6.990029
  N      -4.873196      3.982753      6.104632
  H      -0.625150      2.451844      5.087906
  H      -1.037574      1.155954      6.240172
  H      -1.852774      4.114833      6.312638
  H      -0.840638      3.289159      7.523522
  H      -4.863981      5.658159      7.385286
  H      -3.400298      5.471510      6.424726
  H      -4.345115      3.795745      8.825783
  H      -2.808020      4.698137      8.690088
  H      -3.663860      0.166382      9.579402
  H      -4.713186      1.599043      9.388704
  H      -1.839243      1.221391      8.359279
  H      -2.333077      2.390905      9.612011
  C      -3.072301      0.828946      4.404543
  N      -4.415484      0.760944      4.358369
  C      -5.149375     -0.279164      3.780302
  O      -6.327230     -0.122244      3.483321
  C      -4.468328     -1.602027      3.587245
  C      -4.722605     -2.337892      2.422337
  C      -4.140360     -3.592213      2.252358
  C      -3.325806     -4.141000      3.247835
  C      -3.104445     -3.408369      4.413165
  Br     -2.019501     -4.153028      5.798567
  C      -3.656306     -2.143001      4.596506
  C      -5.809512      4.488979      5.284495
  N      -6.041059      5.772415      5.179258
  C      -6.959995      6.151847      4.204729
  O      -7.239317      5.499133      3.193972
  C      -7.606695      7.481909      4.464907
  C      -8.632981      7.918091      3.616966
  C      -9.285115      9.123535      3.868014
  C      -8.924548      9.911468      4.965384
  C      -7.896445      9.465919      5.796330
  Br     -7.397615     10.525664      7.314076
  C      -7.231084      8.268302      5.563859
  C      -5.646514      0.576211      7.187017
  N      -6.289044      1.752368      7.506596
  C      -7.624111      1.889972      7.178118
  O      -8.375846      0.948536      6.891110
  C      -8.127375      3.300698      7.228779
  C      -7.564103      4.262480      8.078625
  C      -8.068932      5.561465      8.100855
  C      -9.126596      5.925203      7.264388
  C      -9.676651      4.957846      6.422558
  Br    -11.114780      5.447762      5.264067
  C      -9.203424      3.650533      6.400974
  H      -2.399353      0.086580      3.949448
  H      -5.378506     -1.915804      1.660397
  H      -4.322669     -4.160723      1.339111
  H      -2.877663     -5.126253      3.121834
  H      -3.493142     -1.599723      5.528821
  H      -6.376766      3.748774      4.696970
  H      -8.913401      7.287167      2.773520
  H     -10.090458      9.458435      3.212298
  H      -9.434845     10.852360      5.171066
  H      -6.435984      7.922034      6.221080
  H      -6.128902     -0.283929      6.715287
  H      -6.735230      3.975616      8.724981
  H      -7.635633      6.310936      8.766031
  H      -9.510421      6.944815      7.260268
  H      -9.640574      2.894741      5.749174
71
Coordinates from ORCA-job orca E -13728.291548994292
  N      -2.670496      1.880872      5.102969
  Mo     -4.445141      1.988642      6.195903
  N      -4.310567      0.540318      7.587350
  C      -3.899297      1.014113      8.909791
  C      -2.660160      1.862175      8.693609
  N      -2.932780      2.851818      7.602374
  C      -1.683502      3.161947      6.825704
  C      -1.400657      2.090410      5.772786
  C      -3.552827      4.104789      8.127990
  C      -4.159289      4.907883      6.988184
  N      -4.871884      3.985122      6.101024
  H      -0.620176      2.453085      5.084334
  H      -1.037639      1.155948      6.233494
  H      -1.848906      4.115955      6.311112
  H      -0.838350      3.286672      7.520969
  H      -4.861054      5.657570      7.385165
  H      -3.397488      5.472125      6.424174
  H      -4.344627      3.791481      8.820895
  H      -2.807296      4.693958      8.688971
  H      -3.664038      0.160529      9.567439
  H      -4.713678      1.592900      9.378342
  H      -1.838064      1.218275      8.352081
  H      -2.333442      2.384806      9.606662
  C      -3.069550      0.833915      4.397276
  N      -4.412558      0.767978      4.347269
  C      -5.145785     -0.273667      3.770268
  O      -6.320997     -0.115002      3.464222
  C      -4.467792     -1.600166      3.590692
  C      -4.720977     -2.344672      2.430950
  C      -4.142119     -3.601956      2.272231
  C      -3.331826     -4.145374      3.274073
  C      -3.111687     -3.404190      4.434225
  Br     -2.032909     -4.141321      5.828350
  C      -3.660332     -2.135820      4.606266
  C      -5.808215      4.493457      5.282228
  N      -6.040498      5.777212      5.181176
  C      -6.958376      6.159038      4.206688
  O      -7.234764      5.509613      3.193034
  C      -7.607955      7.486818      4.470416
  C      -8.634850      7.923567      3.623444
  C      -9.288572      9.127445      3.877442
  C      -8.929040      9.913747      4.976556
  C      -7.900568      9.467449      5.806533
  Br     -7.402409     10.524491      7.326683
  C      -7.233691      8.271058      5.571479
  C      -5.643378      0.575104      7.173479
  N      -6.286471      1.750222      7.495824
  C      -7.620941      1.888317      7.165367
  O      -8.371274      0.947217      6.873682
  C      -8.125868      3.298005      7.220822
  C      -7.565682      4.257400      8.075407
  C      -8.072572      5.555466      8.101902
  C      -9.129596      5.920609      7.265236
  C      -9.676471      4.955967      6.418342
  Br    -11.113492      5.447840      5.259419
  C      -9.200863      3.649611      6.392376
  H      -2.397104      0.088470      3.946601
  H      -5.373542     -1.926634      1.664006
  H      -4.323846     -4.177009      1.362999
  H      -2.886081     -5.132859      3.157049
  H      -3.498383     -1.586306      5.535101
  H      -6.374802      3.754925      4.691920
  H      -8.914170      7.294398      2.778231
  H     -10.094431      9.462609      3.222442
  H      -9.440038     10.853851      5.184073
  H      -6.438218      7.924388      6.228002
  H      -6.125526     -0.283016      6.698066
  H      -6.737672      3.968963      8.722187
  H      -7.641253      6.302948      8.770597
  H      -9.515531      6.939331      7.264922
  H      -9.635524      2.895938      5.736469
71
Coordinates from ORCA-job orca E -13728.291556543443
  N      -2.666696      1.889629      5.090863
  Mo     -4.441769      1.991175      6.183320
  N      -4.308163      0.536191      7.569428
  C      -3.899538      1.006094      8.894123
  C      -2.660419      1.855600      8.683477
  N      -2.931425      2.848889      7.595106
  C      -1.681172      3.161211      6.821194
  C      -1.397749      2.093364      5.764823
  C      -3.552064      4.099847      8.124310
  C      -4.157494      4.906987      6.986746
  N      -4.870961      3.987593      6.096842
  H      -0.614735      2.456597      5.079547
  H      -1.038149      1.156116      6.222613
  H      -1.845029      4.117190      6.309727
  H      -0.836862      3.282859      7.518058
  H      -4.858570      5.655917      7.386491
  H      -3.395131      5.472525      6.424764
  H      -4.344395      3.784484      8.815741
  H      -2.807084      4.687611      8.687742
  H      -3.664440      0.150453      9.549239
  H      -4.715184      1.582381      9.363522
  H      -1.837213      1.213144      8.341700
  H      -2.335713      2.374941      9.599123
  C      -3.066761      0.841481      4.386678
  N      -4.409476      0.778795      4.330909
  C      -5.141305     -0.265637      3.755952
  O      -6.312531     -0.105197      3.436868
  C      -4.466735     -1.596393      3.595045
  C      -4.718783     -2.353566      2.443153
  C      -4.143856     -3.614444      2.300549
  C      -3.338396     -4.149131      3.310939
  C      -3.119370     -3.395280      4.463150
  Br     -2.047274     -4.120074      5.868749
  C      -3.664200     -2.123216      4.618983
  C      -5.807151      4.498643      5.279687
  N      -6.040879      5.782695      5.184541
  C      -6.956767      6.167678      4.209524
  O      -7.228672      5.522956      3.191619
  C      -7.609660      7.492780      4.477414
  C      -8.636303      7.930719      3.630672
  C      -9.291530      9.133026      3.887444
  C      -8.933891      9.917077      4.988831
  C      -7.905883      9.469488      5.818567
  Br     -7.409503     10.522977      7.341858
  C      -7.237480      8.274343      5.581171
  C      -5.640050      0.572501      7.153835
  N      -6.284079      1.745823      7.481019
  C      -7.617978      1.885066      7.149243
  O      -8.367132      0.944908      6.850748
  C      -8.124149      3.293687      7.211543
  C      -7.565753      4.249435      8.071178
  C      -8.073835      5.546814      8.103729
  C      -9.130564      5.915123      7.268035
  C      -9.675799      4.954398      6.415788
  Br    -11.112319      5.450532      5.258376
  C      -9.198858      3.648463      6.384016
  H      -2.394861      0.091765      3.942374
  H      -5.367737     -1.942061      1.669665
  H      -4.325032     -4.199104      1.397397
  H      -2.895396     -5.139263      3.206695
  H      -3.502927     -1.564216      5.542279
  H      -6.372320      3.762508      4.685161
  H      -8.913934      7.303759      2.783273
  H     -10.097229      9.468924      3.232556
  H      -9.445604     10.856320      5.198176
  H      -6.442182      7.926956      6.237542
  H      -6.122136     -0.282413      6.672789
  H      -6.738336      3.958192      8.717479
  H      -7.644011      6.290955      8.776863
  H      -9.517868      6.933304      7.272495
  H      -9.633106      2.897880      5.724291
71
Coordinates from ORCA-job orca E -13728.291567622735
  N      -2.658319      1.903968      5.067822
  Mo     -4.434544      1.996601      6.159658
  N      -4.304346      0.530160      7.536116
  C      -3.899085      0.991584      8.864815
  C      -2.658986      1.841817      8.663496
  N      -2.926558      2.842408      7.580888
  C      -1.674145      3.157910      6.811907
  C      -1.390842      2.096719      5.748943
  C      -3.547270      4.090249      8.117222
  C      -4.149747      4.905701      6.984019
  N      -4.864084      3.993489      6.087479
  H      -0.603635      2.461559      5.069379
  H      -1.037059      1.154472      6.200992
  H      -1.834814      4.117706      6.306519
  H      -0.831113      3.273073      7.511467
  H      -4.849208      5.653829      7.388109
  H      -3.385335      5.472923      6.426558
  H      -4.341135      3.771168      8.805266
  H      -2.803005      4.674144      8.685812
  H      -3.665522      0.131540      9.514801
  H      -4.715738      1.564935      9.336081
  H      -1.834900      1.201142      8.320256
  H      -2.336868      2.355010      9.583530
  C      -3.060710      0.853957      4.366702
  N      -4.403180      0.798024      4.300809
  C      -5.133452     -0.250332      3.728698
  O      -6.297373     -0.085576      3.386731
  C      -4.467927     -1.589466      3.603564
  C      -4.717164     -2.369404      2.466209
  C      -4.151980     -3.637730      2.355262
  C      -3.359279     -4.157362      3.383444
  C      -3.143221     -3.380652      4.520970
  Br     -2.089015     -4.084326      5.950609
  C      -3.678308     -2.101017      4.645118
  C      -5.797667      4.511017      5.271426
  N      -6.033647      5.795492      5.187450
  C      -6.941745      6.187256      4.208021
  O      -7.196829      5.554902      3.178109
  C      -7.611333      7.501284      4.488411
  C      -8.630197      7.943244      3.634419
  C      -9.301225      9.134319      3.901794
  C      -8.968157      9.902846      5.021542
  C      -7.947915      9.451363      5.858547
  Br     -7.486176     10.482125      7.407998
  C      -7.263288      8.267582      5.610580
  C      -5.634781      0.571038      7.118040
  N      -6.278583      1.742427      7.452994
  C      -7.611346      1.886344      7.118613
  O      -8.360299      0.949966      6.808023
  C      -8.115735      3.294845      7.192320
  C      -7.557328      4.242408      8.060930
  C      -8.062316      5.540556      8.102816
  C      -9.116109      5.918188      7.267558
  C      -9.661781      4.965673      6.406342
  Br    -11.093613      5.474721      5.249048
  C      -9.187932      3.658715      6.365411
  H      -2.390267      0.096388      3.933811
  H      -5.356535     -1.968987      1.679094
  H      -4.331027     -4.239981      1.463341
  H      -2.923833     -5.153141      3.304306
  H      -3.519896     -1.524553      5.558187
  H      -6.359049      3.779751      4.667569
  H      -8.889094      7.328163      2.772567
  H     -10.100806      9.473149      3.240979
  H      -9.492647     10.832936      5.239580
  H      -6.474682      7.916791      6.273103
  H      -6.117636     -0.278384      6.628231
  H      -6.731986      3.943993      8.706634
  H      -7.632218      6.277967      8.782962
  H      -9.500891      6.937267      7.278802
  H      -9.623121      2.914883      5.698539
71
Coordinates from ORCA-job orca E -13728.291565496616
  N      -2.638651      1.945664      5.003409
  Mo     -4.417872      2.010812      6.092910
  N      -4.294399      0.512824      7.441983
  C      -3.898076      0.949838      8.781164
  C      -2.657055      1.804128      8.605808
  N      -2.917944      2.825163      7.540398
  C      -1.660207      3.151875      6.784770
  C      -1.375414      2.110567      5.702837
  C      -3.539577      4.063020      8.098015
  C      -4.135905      4.901022      6.977652
  N      -4.848860      4.007690      6.061607
  H      -0.578733      2.483708      5.039194
  H      -1.033805      1.155456      6.136496
  H      -1.814152      4.121675      6.296707
  H      -0.821146      3.250483      7.491631
  H      -4.832361      5.645289      7.393873
  H      -3.366181      5.474255      6.433822
  H      -4.335953      3.732384      8.778021
  H      -2.797386      4.637620      8.679497
  H      -3.665742      0.077591      9.415393
  H      -4.717819      1.513518      9.258638
  H      -1.829166      1.170567      8.258058
  H      -2.343658      2.300858      9.537850
  C      -3.045760      0.891185      4.309141
  N      -4.387354      0.851712      4.216239
  C      -5.110469     -0.209086      3.651869
  O      -6.254037     -0.038763      3.251192
  C      -4.467801     -1.564593      3.620632
  C      -4.708331     -2.402686      2.523151
  C      -4.168345     -3.686132      2.496368
  C      -3.410464     -4.163147      3.570435
  C      -3.203355     -3.327917      4.667511
  Br     -2.197759     -3.972112      6.158813
  C      -3.713027     -2.032792      4.707479
  C      -5.772239      4.542030      5.244625
  N      -6.012818      5.827073      5.186268
  C      -6.892328      6.235878      4.188224
  O      -7.095626      5.635101      3.128437
  C      -7.599470      7.525941      4.486651
  C      -8.580926      7.985744      3.599142
  C      -9.288882      9.151711      3.879699
  C      -9.033570      9.875428      5.047796
  C      -8.050333      9.406686      5.918417
  Br     -7.700582     10.370956      7.537599
  C      -7.326733      8.249485      5.656779
  C      -5.620713      0.564543      7.017886
  N      -6.266143      1.727941      7.378384
  C      -7.596450      1.883655      7.039309
  O      -8.341207      0.960091      6.683842
  C      -8.103816      3.286342      7.172762
  C      -7.550195      4.194821      8.084900
  C      -8.055644      5.489164      8.182560
  C      -9.105250      5.904069      7.359730
  C      -9.646999      4.990559      6.454508
  Br    -11.071159      5.551477      5.312835
  C      -9.173284      3.685811      6.358631
  H      -2.378639      0.114719      3.906211
  H      -5.321934     -2.033460      1.701172
  H      -4.340532     -4.333361      1.635209
  H      -2.994870     -5.170283      3.557954
  H      -3.562697     -1.411358      5.592275
  H      -6.319451      3.823788      4.613490
  H      -8.781423      7.404028      2.699729
  H     -10.058949      9.504298      3.191774
  H      -9.589515     10.783673      5.278165
  H      -6.568997      7.884190      6.346642
  H      -6.104893     -0.269642      6.503943
  H      -6.727846      3.868276      8.720770
  H      -7.629954      6.194291      8.898025
  H      -9.489943      6.921982      7.412550
  H      -9.608782      2.973447      5.657894
71
Coordinates from ORCA-job orca E -13728.291584821100
  N      -2.631632      1.978982      4.954930
  Mo     -4.410590      2.016094      6.049366
  N      -4.281474      0.495696      7.376229
  C      -3.889613      0.916178      8.722250
  C      -2.651700      1.777470      8.561809
  N      -2.914193      2.812297      7.510115
  C      -1.656664      3.152305      6.761047
  C      -1.370695      2.127477      5.664359
  C      -3.540664      4.040021      8.084267
  C      -4.138043      4.892242      6.975783
  N      -4.852457      4.011364      6.048920
  H      -0.569845      2.507589      5.009712
  H      -1.034614      1.164436      6.084919
  H      -1.810797      4.129365      6.287313
  H      -0.818090      3.240929      7.469957
  H      -4.833835      5.630752      7.403323
  H      -3.369326      5.472838      6.438439
  H      -4.337141      3.697643      8.758275
  H      -2.801061      4.608383      8.675035
  H      -3.655123      0.035875      9.344583
  H      -4.712679      1.469418      9.206163
  H      -1.820584      1.151686      8.207328
  H      -2.341852      2.262043      9.501416
  C      -3.040094      0.918262      4.268474
  N      -4.380498      0.883848      4.160421
  C      -5.095108     -0.190314      3.605527
  O      -6.220141     -0.022037      3.155511
  C      -4.465945     -1.551840      3.644864
  C      -4.699921     -2.434805      2.581353
  C      -4.173630     -3.723547      2.617591
  C      -3.435903     -4.161083      3.722067
  C      -3.235313     -3.280760      4.784613
  Br     -2.257884     -3.869957      6.316881
  C      -3.731309     -1.979973      4.761561
  C      -5.778551      4.556084      5.242028
  N      -6.024541      5.841102      5.206364
  C      -6.901196      6.265320      4.212587
  O      -7.088737      5.688529      3.136711
  C      -7.607698      7.551913      4.526702
  C      -8.574565      8.034177      3.635012
  C      -9.280895      9.197676      3.929278
  C      -9.039233      9.896566      5.115590
  C      -8.070652      9.405413      5.990107
  Br     -7.741326     10.332758      7.635299
  C      -7.347963      8.250671      5.714778
  C      -5.607130      0.550677      6.952264
  N      -6.256071      1.707584      7.327317
  C      -7.586493      1.863427      6.988344
  O      -8.328658      0.941035      6.625031
  C      -8.094732      3.265157      7.124720
  C      -7.535656      4.175526      8.031773
  C      -8.042948      5.468860      8.132773
  C      -9.100856      5.880472      7.319004
  C      -9.647250      4.965833      6.417702
  Br    -11.081789      5.522860      5.287377
  C      -9.170837      3.662341      6.318193
  H      -2.374133      0.130561      3.885904
  H      -5.297947     -2.095042      1.735696
  H      -4.340813     -4.405694      1.782827
  H      -3.030672     -5.171905      3.759442
  H      -3.587298     -1.323393      5.622006
  H      -6.323184      3.846688      4.598714
  H      -8.764663      7.471922      2.720865
  H     -10.039562      9.567741      3.237785
  H      -9.594187     10.802621      5.356781
  H      -6.601489      7.868185      6.407506
  H      -6.089498     -0.275431      6.423814
  H      -6.708102      3.850561      8.661687
  H      -7.612711      6.175169      8.844474
  H      -9.488695      6.896847      7.375772
  H      -9.610408      2.949088      5.620721
71
Coordinates from ORCA-job orca E -13728.291603780028
  N      -2.657455      1.948837      4.994072
  Mo     -4.434953      2.001754      6.091995
  N      -4.297132      0.505199      7.438894
  C      -3.895883      0.941569      8.777369
  C      -2.660890      1.803135      8.595902
  N      -2.932189      2.823791      7.532828
  C      -1.679669      3.160098      6.773071
  C      -1.393099      2.123233      5.688033
  C      -3.558478      4.058473      8.092766
  C      -4.162483      4.893503      6.975283
  N      -4.874596      3.997614      6.061126
  H      -0.603055      2.504026      5.020657
  H      -1.041402      1.170981      6.120102
  H      -1.842605      4.130230      6.288492
  H      -0.837619      3.262248      7.475841
  H      -4.862960      5.632862      7.393427
  H      -3.399110      5.471919      6.427907
  H      -4.351769      3.723100      8.773502
  H      -2.816953      4.633343      8.673517
  H      -3.658535      0.069028      9.408947
  H      -4.716413      1.500327      9.258952
  H      -1.832025      1.174658      8.241890
  H      -2.344234      2.300596      9.526329
  C      -3.058069      0.888766      4.305390
  N      -4.399264      0.835229      4.218146
  C      -5.114002     -0.235887      3.660443
  O      -6.250912     -0.073029      3.237386
  C      -4.456177     -1.583701      3.634224
  C      -4.684027     -2.430955      2.541006
  C      -4.125315     -3.706821      2.522035
  C      -3.360465     -4.165675      3.599184
  C      -3.164899     -3.320636      4.690780
  Br     -2.149198     -3.939966      6.186348
  C      -3.692855     -2.032784      4.723415
  C      -5.811589      4.529741      5.258412
  N      -6.050040      5.815157      5.200117
  C      -6.958813      6.228670      4.230527
  O      -7.216711      5.615024      3.190058
  C      -7.616834      7.544434      4.531897
  C      -8.619915      8.018364      3.676290
  C      -9.279886      9.211373      3.963278
  C      -8.952634      9.948224      5.106085
  C      -7.948028      9.465051      5.944411
  Br     -7.500118     10.448071      7.528341
  C      -7.272557      8.280773      5.674807
  C      -5.627374      0.551253      7.022019
  N      -6.274436      1.714789      7.377503
  C      -7.607047      1.861129      7.041487
  O      -8.351565      0.929543      6.708800
  C      -8.112584      3.268304      7.134907
  C      -7.550313      4.204480      8.013558
  C      -8.060877      5.499453      8.080896
  C      -9.123796      5.885223      7.261282
  C      -9.669601      4.945340      6.386251
  Br    -11.108904      5.469741      5.244772
  C      -9.191133      3.641198      6.320452
  H      -2.385294      0.116891      3.902069
  H      -5.301661     -2.075552      1.716007
  H      -4.287018     -4.362229      1.664935
  H      -2.930073     -5.166873      3.592218
  H      -3.551264     -1.402225      5.603879
  H      -6.373633      3.808683      4.642650
  H      -8.875122      7.426541      2.796811
  H     -10.066197      9.576324      3.300319
  H      -9.470290     10.878178      5.340988
  H      -6.493932      7.906611      6.336241
  H      -6.107913     -0.289816      6.515112
  H      -6.720433      3.898860      8.649847
  H      -7.629613      6.227473      8.770873
  H      -9.515271      6.901127      7.295180
  H      -9.628400      2.906376      5.644805
71
Coordinates from ORCA-job orca E -13728.291660350795
  N      -2.634022      1.978389      4.934943
  Mo     -4.421386      2.011593      6.021336
  N      -4.298864      0.491763      7.346730
  C      -3.908996      0.906415      8.695325
  C      -2.671531      1.769239      8.539753
  N      -2.930951      2.806666      7.489841
  C      -1.670086      3.151299      6.748273
  C      -1.377113      2.131952      5.648932
  C      -3.558953      4.034637      8.062531
  C      -4.150531      4.888089      6.951965
  N      -4.857051      4.008010      6.018351
  H      -0.577613      2.521340      4.998180
  H      -1.035077      1.170392      6.067426
  H      -1.824777      4.129602      6.278218
  H      -0.834828      3.238768      7.460948
  H      -4.851527      5.624161      7.374927
  H      -3.380021      5.471155      6.419603
  H      -4.358948      3.691774      8.731685
  H      -2.821097      4.599220      8.658004
  H      -3.678031      0.023328      9.314369
  H      -4.733132      1.458523      9.178210
  H      -1.839454      1.145457      8.185174
  H      -2.364691      2.252633      9.480754
  C      -3.033611      0.913554      4.251136
  N      -4.372912      0.870048      4.136796
  C      -5.077825     -0.213344      3.584322
  O      -6.193265     -0.051512      3.108579
  C      -4.444654     -1.570927      3.652323
  C      -4.662294     -2.476064      2.604140
  C      -4.125896     -3.759755      2.671984
  C      -3.394666     -4.167928      3.792206
  C      -3.209329     -3.264411      4.837847
  Br     -2.239653     -3.812845      6.390962
  C      -3.714545     -1.968418      4.783986
  C      -5.787260      4.553915      5.217225
  N      -6.028206      5.839395      5.180539
  C      -6.930531      6.268425      4.211802
  O      -7.181872      5.671337      3.160019
  C      -7.614440      7.563193      4.544838
  C      -8.619942      8.042578      3.695173
  C      -9.304611      9.214252      4.010733
  C      -9.000718      9.922955      5.177307
  C      -7.993926      9.434423      6.009988
  Br     -7.579595     10.376942      7.626909
  C      -7.293315      8.272040      5.711431
  C      -5.624857      0.549493      6.919780
  N      -6.270896      1.708389      7.292719
  C      -7.599439      1.868873      6.945604
  O      -8.341192      0.950854      6.571182
  C      -8.106780      3.270658      7.095941
  C      -7.558884      4.163467      8.027101
  C      -8.068834      5.454911      8.146230
  C      -9.115577      5.881572      7.326138
  C      -9.647233      4.984735      6.398718
  Br    -11.060970      5.568311      5.254115
  C      -9.171152      3.683024      6.281804
  H      -2.360583      0.128774      3.873633
  H      -5.254135     -2.158004      1.745591
  H      -4.278803     -4.460717      1.850036
  H      -2.981947     -5.174645      3.853216
  H      -3.581798     -1.290976      5.630875
  H      -6.344837      3.842990      4.586062
  H      -8.857466      7.471471      2.797374
  H     -10.092154      9.583964      3.351914
  H      -9.538442     10.835219      5.435248
  H      -6.512542      7.893563      6.367920
  H      -6.105240     -0.280777      6.394822
  H      -6.740958      3.826791      8.663105
  H      -7.649364      6.148688      8.877367
  H      -9.505294      6.896232      7.399638
  H      -9.598435      2.981654      5.565491
71
Coordinates from ORCA-job orca E -13728.291660452271
  N      -2.645940      1.971309      4.955073
  Mo     -4.428406      2.008361      6.046096
  N      -4.296600      0.495889      7.377722
  C      -3.898749      0.915767      8.722006
  C      -2.664117      1.780919      8.555555
  N      -2.933160      2.814385      7.504046
  C      -1.677144      3.161072      6.753802
  C      -1.384429      2.138909      5.656450
  C      -3.560359      4.042353      8.077545
  C      -4.161247      4.890671      6.967581
  N      -4.864180      4.004240      6.037217
  H      -0.593714      2.533110      4.997774
  H      -1.030147      1.181915      6.075187
  H      -1.838869      4.136761      6.280583
  H      -0.838946      3.255382      7.462112
  H      -4.865852      5.622921      7.390927
  H      -3.395246      5.477493      6.432895
  H      -4.354330      3.699506      8.754062
  H      -2.819747      4.611567      8.665571
  H      -3.660678      0.035353      9.342234
  H      -4.720720      1.467981      9.208673
  H      -1.832424      1.158317      8.197844
  H      -2.353175      2.268657      9.492999
  C      -3.042268      0.910710      4.264493
  N      -4.382728      0.857490      4.164745
  C      -5.089697     -0.220546      3.606268
  O      -6.221067     -0.061051      3.168623
  C      -4.447555     -1.575665      3.637920
  C      -4.665503     -2.456679      2.569702
  C      -4.120984     -3.738280      2.604236
  C      -3.382482     -4.169249      3.710931
  C      -3.198642     -3.290799      4.777841
  Br     -2.221155     -3.871816      6.314039
  C      -3.711920     -1.997059      4.757345
  C      -5.797160      4.542909      5.234007
  N      -6.042837      5.827031      5.190696
  C      -6.944001      6.244517      4.215584
  O      -7.173662      5.650134      3.157498
  C      -7.612011      7.553796      4.522248
  C      -8.587565      8.042768      3.643964
  C      -9.260567      9.227730      3.932917
  C      -8.975511      9.939939      5.101536
  C      -7.998901      9.441645      5.963719
  Br     -7.611462     10.390509      7.583045
  C      -7.309456      8.266168      5.691765
  C      -5.625037      0.549212      6.957509
  N      -6.271397      1.708023      7.330360
  C      -7.602494      1.864166      6.991532
  O      -8.345089      0.943211      6.626576
  C      -8.112051      3.265500      7.139378
  C      -7.560365      4.162916      8.063663
  C      -8.069679      5.454787      8.178386
  C      -9.120722      5.877193      7.361317
  C      -9.658436      4.974424      6.443110
  Br    -11.082561      5.549148      5.307069
  C      -9.181535      3.672776      6.329438
  H      -2.366068      0.138017      3.869108
  H      -5.263331     -2.121502      1.721874
  H      -4.273641     -4.419904      1.766184
  H      -2.964169     -5.174819      3.745588
  H      -3.581080     -1.340718      5.620476
  H      -6.348881      3.827376      4.603053
  H      -8.812016      7.468341      2.745294
  H     -10.024722      9.605019      3.251513
  H      -9.504780     10.862518      5.338787
  H      -6.553372      7.879346      6.371748
  H      -6.106372     -0.284864      6.440060
  H      -6.737831      3.830567      8.696043
  H      -7.646457      6.152299      8.903289
  H      -9.509689      6.892452      7.430422
  H      -9.612475      2.968249      5.618493
71
Coordinates from ORCA-job orca E -13728.291708956194
  N      -2.642648      1.980620      4.940953
  Mo     -4.425387      2.011420      6.033730
  N      -4.294915      0.491746      7.358235
  C      -3.897875      0.905814      8.704824
  C      -2.662397      1.770316      8.542978
  N      -2.929522      2.808546      7.495890
  C      -1.673019      3.157265      6.748330
  C      -1.381714      2.140553      5.645900
  C      -3.556148      4.034237      8.074651
  C      -4.154796      4.888633      6.968620
  N      -4.860893      4.008061      6.034869
  H      -0.588820      2.535286      4.990111
  H      -1.031135      1.180242      6.060543
  H      -1.832618      4.135953      6.280340
  H      -0.834797      3.246196      7.457416
  H      -4.858070      5.620213      7.395428
  H      -3.388023      5.476461      6.436249
  H      -4.351586      3.689486      8.748402
  H      -2.815266      4.599046      8.666456
  H      -3.661524      0.022400      9.321499
  H      -4.720036      1.456108      9.193423
  H      -1.831224      1.148144      8.183045
  H      -2.350925      2.252970      9.482889
  C      -3.041060      0.916997      4.254920
  N      -4.380822      0.867058      4.149609
  C      -5.086016     -0.216123      3.596583
  O      -6.206032     -0.055398      3.131563
  C      -4.447900     -1.572518      3.649256
  C      -4.664446     -2.466739      2.591662
  C      -4.123855     -3.749338      2.644190
  C      -3.390215     -4.168279      3.758722
  C      -3.207776     -3.276587      4.814856
  Br     -2.237337     -3.840623      6.361918
  C      -3.717199     -1.981681      4.776350
  C      -5.792842      4.553044      5.234934
  N      -6.034084      5.838408      5.198485
  C      -6.931207      6.265368      4.223808
  O      -7.173729      5.669424      3.169431
  C      -7.607665      7.566871      4.543861
  C      -8.593144      8.054083      3.675650
  C      -9.271366      9.233107      3.976143
  C      -8.981436      9.941734      5.146103
  C      -7.995294      9.444968      5.998234
  Br     -7.599450     10.388852      7.618941
  C      -7.301173      8.274688      5.715277
  C      -5.623224      0.548444      6.938008
  N      -6.269172      1.706306      7.314253
  C      -7.601940      1.858616      6.980125
  O      -8.344851      0.933142      6.627128
  C      -8.112974      3.260438      7.114084
  C      -7.553109      4.173414      8.018006
  C      -8.065339      5.465389      8.119198
  C      -9.128684      5.871294      7.309650
  C      -9.674825      4.953117      6.412100
  Br    -11.117712      5.504025      5.288058
  C      -9.193529      3.652214      6.311218
  H      -2.366458      0.138462      3.868082
  H      -5.258342     -2.140784      1.737516
  H      -4.275827     -4.441181      1.814431
  H      -2.974617     -5.174452      3.807588
  H      -3.588011     -1.315346      5.632115
  H      -6.345147      3.842813      4.598422
  H      -8.820549      7.483200      2.775370
  H     -10.043318      9.608821      3.302638
  H      -9.513779     10.860418      5.391679
  H      -6.537877      7.888675      6.387627
  H      -6.105089     -0.282892      6.416849
  H      -6.721637      3.852957      8.644891
  H      -7.634790      6.175529      8.827462
  H      -9.521102      6.885715      7.369259
  H      -9.630269      2.935405      5.616311
71
Coordinates from ORCA-job orca E -13728.291709496998
  N      -2.645161      1.983952      4.925611
  Mo     -4.428895      2.009870      6.018677
  N      -4.299212      0.486946      7.339726
  C      -3.902463      0.897540      8.687485
  C      -2.667122      1.762668      8.528150
  N      -2.933801      2.803517      7.483545
  C      -1.676882      3.154706      6.738099
  C      -1.384908      2.141920      5.632451
  C      -3.560424      4.028071      8.064782
  C      -4.158739      4.885096      6.960567
  N      -4.864437      4.006611      6.024598
  H      -0.592151      2.539841      4.978498
  H      -1.033597      1.180561      6.043926
  H      -1.836246      4.134925      6.273376
  H      -0.839120      3.241299      7.448007
  H      -4.862591      5.615248      7.388798
  H      -3.392262      5.474516      6.429595
  H      -4.356084      3.682076      8.737503
  H      -2.819465      4.590921      8.658118
  H      -3.666421      0.012379      9.301694
  H      -4.724852      1.446331      9.177291
  H      -1.835738      1.141535      8.167022
  H      -2.356084      2.243133      9.469310
  C      -3.042459      0.916991      4.243702
  N      -4.381685      0.866089      4.134876
  C      -5.082351     -0.223829      3.587945
  O      -6.196630     -0.068120      3.107842
  C      -4.442078     -1.577895      3.659657
  C      -4.658986     -2.488729      2.616369
  C      -4.115253     -3.769147      2.687496
  C      -3.377424     -4.168735      3.806431
  C      -3.193546     -3.259868      4.847603
  Br     -2.216165     -3.796661      6.400161
  C      -3.705997     -1.966861      4.790431
  C      -5.800022      4.552641      5.229674
  N      -6.043982      5.837711      5.198472
  C      -6.953841      6.265551      4.235998
  O      -7.208263      5.671898      3.183071
  C      -7.618944      7.571525      4.562406
  C      -8.616331      8.060725      3.708929
  C      -9.285278      9.243036      4.017838
  C      -8.973505      9.953079      5.181470
  C      -7.975200      9.454624      6.018433
  Br     -7.550604     10.399522      7.631352
  C      -7.290258      8.281154      5.726647
  C      -5.627547      0.545320      6.919202
  N      -6.272927      1.703073      7.296364
  C      -7.603147      1.860052      6.953864
  O      -8.342878      0.939701      6.581311
  C      -8.112358      3.262173      7.092655
  C      -7.567253      4.163673      8.017012
  C      -8.078243      5.455848      8.122951
  C      -9.123909      5.873970      7.296915
  C      -9.653937      4.967819      6.377709
  Br    -11.069017      5.537721      5.227860
  C      -9.175539      3.666166      6.272809
  H      -2.366913      0.135833      3.863288
  H      -5.255895     -2.177475      1.758842
  H      -4.267732     -4.474344      1.869107
  H      -2.959096     -5.173011      3.869688
  H      -3.574842     -1.286189      5.634915
  H      -6.356539      3.842860      4.596211
  H      -8.860766      7.488429      2.813866
  H     -10.066770      9.620272      3.356207
  H      -9.498692     10.874115      5.433885
  H      -6.517446      7.893585      6.387155
  H      -6.109271     -0.285240      6.396355
  H      -6.749571      3.833717      8.656907
  H      -7.659838      6.157006      8.847515
  H      -9.514048      6.889100      7.359864
  H      -9.599929      2.958234      5.561258
71
Coordinates from ORCA-job orca E -13728.291728614480
  N      -2.645194      1.977827      4.936801
  Mo     -4.430261      2.009280      6.026466
  N      -4.303679      0.490092      7.351196
  C      -3.906242      0.902575      8.698096
  C      -2.670051      1.766267      8.537027
  N      -2.935948      2.805611      7.490770
  C      -1.678463      3.155522      6.745306
  C      -1.384902      2.140650      5.641779
  C      -3.562232      4.031306      8.070041
  C      -4.159586      4.886916      6.964049
  N      -4.862258      4.006699      6.027415
  H      -0.593584      2.539159      4.986437
  H      -1.030819      1.181087      6.054981
  H      -1.837979      4.134663      6.278504
  H      -0.841366      3.243994      7.455712
  H      -4.865297      5.616599      7.389982
  H      -3.392602      5.476710      6.434188
  H      -4.358258      3.686657      8.743046
  H      -2.821174      4.594736      8.662764
  H      -3.670915      0.018314      9.313841
  H      -4.727982      1.453103      9.187016
  H      -1.839230      1.143889      8.176869
  H      -2.358640      2.248093      9.477361
  C      -3.040588      0.912946      4.251308
  N      -4.379972      0.859844      4.144948
  C      -5.082025     -0.226273      3.593192
  O      -6.202448     -0.069425      3.127865
  C      -4.440813     -1.580637      3.651519
  C      -4.658353     -2.481980      2.600234
  C      -4.113106     -3.762411      2.658848
  C      -3.373403     -4.171657      3.773055
  C      -3.189324     -3.272474      4.822527
  Br     -2.209704     -3.822650      6.369017
  C      -3.703353     -1.979612      4.777969
  C      -5.794767      4.551334      5.227990
  N      -6.038188      5.836395      5.193248
  C      -6.943628      6.261985      4.225459
  O      -7.193209      5.666470      3.172414
  C      -7.613281      7.566548      4.548036
  C      -8.606501      8.053568      3.688505
  C      -9.280099      9.234283      3.993343
  C      -8.977236      9.944721      5.158950
  C      -7.983106      9.448382      6.002153
  Br     -7.570462     10.394423      7.617304
  C      -7.293668      8.276578      5.714519
  C      -5.631914      0.549077      6.930064
  N      -6.275401      1.708553      7.305038
  C      -7.606035      1.866513      6.964703
  O      -8.350698      0.944670      6.605654
  C      -8.114223      3.268674      7.107070
  C      -7.559300      4.171491      8.024193
  C      -8.068719      5.464041      8.133108
  C      -9.123075      5.880996      7.317557
  C      -9.663272      4.973243      6.405930
  Br    -11.091267      5.541008      5.271080
  C      -9.186004      3.671449      6.297901
  H      -2.363715      0.135845      3.865165
  H      -5.256596     -2.163450      1.746262
  H      -4.265892     -4.460083      1.834093
  H      -2.954046     -5.176046      3.826302
  H      -3.572279     -1.306889      5.628668
  H      -6.348832      3.840571      4.593490
  H      -8.844106      7.480810      2.792005
  H     -10.058296      9.609860      3.326934
  H      -9.506099     10.864521      5.408128
  H      -6.524229      7.890478      6.379837
  H      -6.114633     -0.282595      6.409936
  H      -6.734553      3.842635      8.655588
  H      -7.642374      6.166451      8.851741
  H      -9.512115      6.896430      7.382674
  H      -9.617990      2.962414      5.592176
71
Coordinates from ORCA-job orca E -13728.291729013463
  N      -2.646858      1.984264      4.931605
  Mo     -4.430122      2.010688      6.024185
  N      -4.300042      0.488041      7.345027
  C      -3.900232      0.897378      8.692116
  C      -2.665185      1.762605      8.530930
  N      -2.934343      2.804688      7.488267
  C      -1.678589      3.158460      6.741668
  C      -1.385345      2.147395      5.634501
  C      -3.560741      4.027796      8.072786
  C      -4.160943      4.886268      6.970517
  N      -4.863205      4.007978      6.031810
  H      -0.596330      2.549742      4.978710
  H      -1.028161      1.187254      6.043685
  H      -1.840123      4.138811      6.278046
  H      -0.840528      3.245969      7.451074
  H      -4.867363      5.613353      7.399702
  H      -3.395395      5.478980      6.441870
  H      -4.354960      3.680421      8.746571
  H      -2.818935      4.590308      8.665581
  H      -3.662388      0.011673      9.304863
  H      -4.721459      1.445645      9.184453
  H      -1.834396      1.142044      8.167452
  H      -2.352423      2.242057      9.472048
  C      -3.041786      0.919011      4.246218
  N      -4.381213      0.864255      4.141045
  C      -5.082418     -0.223102      3.589965
  O      -6.201770     -0.066610      3.122073
  C      -4.442647     -1.578031      3.652994
  C      -4.657409     -2.480338      2.601942
  C      -4.114248     -3.761442      2.663993
  C      -3.379788     -4.170790      3.781610
  C      -3.199273     -3.271008      4.831151
  Br     -2.227963     -3.821506      6.382789
  C      -3.711263     -1.977477      4.783252
  C      -5.794636      4.554187      5.232232
  N      -6.037536      5.839465      5.199013
  C      -6.937511      6.266359      4.226670
  O      -7.182460      5.671411      3.172254
  C      -7.609206      7.570441      4.546750
  C      -8.595684      8.059150      3.680490
  C      -9.270975      9.239700      3.981809
  C      -8.976959      9.948209      5.150713
  C      -7.989575      9.450202      6.000749
  Br     -7.589121     10.393616      7.620409
  C      -7.298266      8.278625      5.716715
  C      -5.628966      0.547261      6.926666
  N      -6.272833      1.704752      7.307231
  C      -7.605041      1.861072      6.972268
  O      -8.347049      0.940089      6.605603
  C      -8.114124      3.262984      7.112776
  C      -7.560424      4.167233      8.029160
  C      -8.071452      5.459148      8.137025
  C      -9.126665      5.874008      7.321467
  C      -9.666108      4.964708      6.410920
  Br    -11.096349      5.528808      5.277230
  C      -9.186642      3.663654      6.303496
  H      -2.364355      0.142919      3.859296
  H      -5.251703     -2.161709      1.745280
  H      -4.264731     -4.459571      1.839218
  H      -2.962213     -5.175749      3.837567
  H      -3.584107     -1.305133      5.634721
  H      -6.345689      3.845155      4.593256
  H      -8.826595      7.487945      2.781334
  H     -10.043880      9.616559      3.310042
  H      -9.507300     10.867820      5.397207
  H      -6.534395      7.891020      6.387502
  H      -6.112479     -0.283210      6.405486
  H      -6.735225      3.839892      8.660759
  H      -7.645976      6.162523      8.855085
  H      -9.517233      6.888892      7.385881
  H      -9.618246      2.953557      5.598567
71
Coordinates from ORCA-job orca E -13728.291736786798
  N      -2.647861      1.983741      4.929420
  Mo     -4.431700      2.010072      6.021329
  N      -4.303133      0.486985      7.341834
  C      -3.903382      0.895703      8.689139
  C      -2.667883      1.760370      8.528501
  N      -2.936273      2.803051      7.486280
  C      -1.680170      3.157023      6.740522
  C      -1.386566      2.146755      5.632761
  C      -3.562406      4.026063      8.071255
  C      -4.162129      4.885350      6.969356
  N      -4.864039      4.007660      6.029846
  H      -0.597665      2.549864      4.977310
  H      -1.028996      1.186474      6.041296
  H      -1.841253      4.137755      6.277550
  H      -0.842419      3.243862      7.450386
  H      -4.868951      5.611895      7.398790
  H      -3.396587      5.478641      6.441374
  H      -4.356899      3.678701      8.744690
  H      -2.820458      4.587845      8.664524
  H      -3.666115      0.009630      9.301578
  H      -4.724489      1.444042      9.181578
  H      -1.837341      1.139514      8.164940
  H      -2.354990      2.239174      9.469908
  C      -3.042353      0.917461      4.245230
  N      -4.381586      0.862396      4.139028
  C      -5.081611     -0.226683      3.589613
  O      -6.199401     -0.071529      3.117614
  C      -4.440185     -1.580613      3.655195
  C      -4.655551     -2.485953      2.606848
  C      -4.110590     -3.766170      2.671260
  C      -3.373375     -4.171546      3.788529
  C      -3.191917     -3.268607      4.835197
  Br     -2.216445     -3.813408      6.386275
  C      -3.705731     -1.975884      4.784893
  C      -5.795750      4.554156      5.230897
  N      -6.039440      5.839389      5.199146
  C      -6.941844      6.266452      4.229118
  O      -7.188804      5.672216      3.174749
  C      -7.611775      7.571076      4.550695
  C      -8.600897      8.059949      3.687516
  C      -9.274514      9.241015      3.990606
  C      -8.976013      9.950021      5.158127
  C      -7.985999      9.451857      6.005015
  Br     -7.579290     10.395890      7.622820
  C      -7.296449      8.279658      5.719254
  C      -5.631939      0.547273      6.923049
  N      -6.274986      1.705475      7.302670
  C      -7.606261      1.863665      6.964888
  O      -8.349961      0.942867      6.601090
  C      -8.114421      3.265657      7.107406
  C      -7.560100      4.168358      8.024956
  C      -8.069796      5.460722      8.133978
  C      -9.124083      5.877600      7.318280
  C      -9.664011      4.969937      6.406399
  Br    -11.092434      5.537104      5.271950
  C      -9.186104      3.668392      6.298034
  H      -2.364638      0.140599      3.860223
  H      -5.251893     -2.170427      1.750461
  H      -4.261760     -4.466697      1.848641
  H      -2.954249     -5.175765      3.846293
  H      -3.577511     -1.300967      5.634231
  H      -6.347504      3.845398      4.592179
  H      -8.835194      7.488437      2.789401
  H     -10.049548      9.617956      3.321323
  H      -9.504919     10.870117      5.405943
  H      -6.530555      7.891829      6.387617
  H      -6.115851     -0.282839      6.401644
  H      -6.735477      3.839420      8.656486
  H      -7.643775      6.162932      8.852891
  H      -9.513470      6.892887      7.383547
  H      -9.617893      2.959526      5.591977
71
Coordinates from ORCA-job orca E -13728.291739200056
  N      -2.650452      1.982427      4.929457
  Mo     -4.434418      2.009187      6.021262
  N      -4.306505      0.486542      7.341918
  C      -3.905393      0.894822      8.688961
  C      -2.669659      1.758958      8.527291
  N      -2.938543      2.802124      7.485764
  C      -1.682839      3.157046      6.739865
  C      -1.388769      2.147725      5.631341
  C      -3.564377      4.024806      8.071776
  C      -4.164601      4.884733      6.970654
  N      -4.865621      4.007262      6.030318
  H      -0.601598      2.552879      4.975068
  H      -1.028503      1.188034      6.038897
  H      -1.844582      4.138001      6.277626
  H      -0.844963      3.243919      7.449577
  H      -4.872430      5.610018      7.400552
  H      -3.399708      5.479369      6.443264
  H      -4.358586      3.677159      8.745343
  H      -2.821997      4.585916      8.665062
  H      -3.668049      0.008492      9.300985
  H      -4.725870      1.443272      9.182317
  H      -1.839787      1.137837      8.162674
  H      -2.355537      2.237208      9.468577
  C      -3.043625      0.915537      4.245578
  N      -4.382772      0.858312      4.140497
  C      -5.081874     -0.231480      3.591490
  O      -6.201462     -0.078227      3.123077
  C      -4.438269     -1.584326      3.656031
  C      -4.655873     -2.490973      2.609266
  C      -4.108130     -3.770069      2.672665
  C      -3.365594     -4.172983      3.787332
  C      -3.181654     -3.268659      4.832361
  Br     -2.198450     -3.809791      6.379912
  C      -3.698315     -1.977016      4.783014
  C      -5.796750      4.553874      5.230951
  N      -6.040290      5.839242      5.199383
  C      -6.943911      6.266399      4.230467
  O      -7.193918      5.671331      3.177255
  C      -7.611989      7.571895      4.552467
  C      -8.603329      8.060578      3.691697
  C      -9.275149      9.242515      3.995533
  C      -8.972422      9.952681      5.161313
  C      -7.980186      9.454697      6.005741
  Br     -7.567471     10.400489      7.621056
  C      -7.292583      8.281538      5.719269
  C      -5.635620      0.547574      6.923861
  N      -6.277646      1.706372      7.303190
  C      -7.608741      1.865401      6.964937
  O      -8.353202      0.944790      6.602129
  C      -8.115956      3.267858      7.106161
  C      -7.562160      4.170661      8.023954
  C      -8.071126      5.463475      8.131576
  C      -9.123974      5.880633      7.314191
  C      -9.663296      4.972898      6.402036
  Br    -11.089615      5.540503      5.265135
  C      -9.186238      3.670959      6.295114
  H      -2.364919      0.139847      3.859837
  H      -5.256120     -2.177451      1.754856
  H      -4.261190     -4.471638      1.851271
  H      -2.944178     -5.176303      3.844205
  H      -3.567892     -1.300888      5.631094
  H      -6.348956      3.845288      4.592354
  H      -8.840781      7.488241      2.794911
  H     -10.051984      9.619281      3.328221
  H      -9.499809     10.873540      5.409641
  H      -6.524948      7.893729      6.385674
  H      -6.120289     -0.282738      6.403429
  H      -6.738643      3.841408      8.656764
  H      -7.645490      6.165875      8.850608
  H      -9.512652      6.896261      7.378438
  H      -9.617328      2.961895      5.588856
71
Coordinates from ORCA-job orca E -13728.291741443361
  N      -2.653506      1.984641      4.924706
  Mo     -4.437260      2.009103      6.016954
  N      -4.309622      0.484545      7.335476
  C      -3.906551      0.890332      8.682638
  C      -2.670843      1.754442      8.520877
  N      -2.941020      2.799939      7.482110
  C      -1.686082      3.157798      6.736472
  C      -1.391233      2.151795      5.625093
  C      -3.566661      4.020851      8.071991
  C      -4.168293      4.883436      6.973663
  N      -4.867788      4.007640      6.030763
  H      -0.606599      2.561249      4.968455
  H      -1.026969      1.192189      6.029242
  H      -1.848951      4.139801      6.276889
  H      -0.848036      3.243734      7.446102
  H      -4.877592      5.605915      7.405855
  H      -3.404601      5.481157      6.448049
  H      -4.359993      3.671412      8.745641
  H      -2.823652      4.580533      8.665853
  H      -3.668321      0.002776      9.292552
  H      -4.726248      1.437740      9.178407
  H      -1.841619      1.133860      8.153831
  H      -2.355228      2.230532      9.462769
  C      -3.044936      0.916065      4.242332
  N      -4.383898      0.856204      4.137433
  C      -5.080935     -0.236014      3.590275
  O      -6.199315     -0.084979      3.118314
  C      -4.435507     -1.587745      3.658578
  C      -4.651258     -2.496930      2.613565
  C      -4.101764     -3.775098      2.679833
  C      -3.359151     -4.174735      3.795664
  C      -3.177196     -3.267996      4.838917
  Br     -2.194079     -3.804437      6.388248
  C      -3.695722     -1.977223      4.786756
  C      -5.797392      4.555338      5.230658
  N      -6.041478      5.840810      5.200996
  C      -6.943762      6.268673      4.231113
  O      -7.192396      5.674503      3.177031
  C      -7.611684      7.574353      4.552765
  C      -8.601103      8.064261      3.690468
  C      -9.272659      9.246468      3.993761
  C      -8.971632      9.955733      5.160499
  C      -7.981304      9.456539      6.006428
  Br     -7.570908     10.401080      7.623054
  C      -7.293970      8.283086      5.720575
  C      -5.639062      0.547210      6.918867
  N      -6.279726      1.705938      7.300527
  C      -7.610636      1.867061      6.962320
  O      -8.356212      0.947819      6.598226
  C      -8.116584      3.269542      7.106924
  C      -7.562452      4.169445      8.027339
  C      -8.070155      5.462483      8.137915
  C      -9.121964      5.882836      7.320851
  C      -9.661677      4.978033      6.406012
  Br    -11.086481      5.549990      5.269497
  C      -9.185936      3.675834      6.296204
  H      -2.364876      0.140961      3.857827
  H      -5.251449     -2.185997      1.758172
  H      -4.253481     -4.478477      1.859739
  H      -2.936291     -5.177307      3.854718
  H      -3.567336     -1.299604      5.633960
  H      -6.348411      3.847946      4.589685
  H      -8.837244      7.492689      2.792861
  H     -10.048038      9.624140      3.325267
  H      -9.498830     10.876796      5.408419
  H      -6.527926      7.894158      6.388158
  H      -6.125216     -0.282011      6.398066
  H      -6.739721      3.837612      8.659847
  H      -7.644269      6.162530      8.859065
  H      -9.509563      6.898744      7.387372
  H      -9.617305      2.969024      5.587857
71
Coordinates from ORCA-job orca E -13728.291742540119
  N      -2.655906      1.986747      4.921419
  Mo     -4.439008      2.009186      6.014738
  N      -4.310638      0.483034      7.331455
  C      -3.906071      0.887092      8.678669
  C      -2.670587      1.751444      8.516637
  N      -2.942163      2.798575      7.479922
  C      -1.688095      3.158665      6.734020
  C      -1.393042      2.154991      5.620568
  C      -3.567794      4.018050      8.072757
  C      -4.170876      4.882432      6.976657
  N      -4.870008      4.007879      6.032439
  H      -0.610204      2.567242      4.963520
  H      -1.026152      1.195357      6.022280
  H      -1.852026      4.141406      6.276359
  H      -0.849630      3.244009      7.443243
  H      -4.880756      5.603097      7.410944
  H      -3.408278      5.482197      6.451797
  H      -4.360313      3.667069      8.746553
  H      -2.824392      4.576886      8.666939
  H      -3.666900     -0.001289      9.287035
  H      -4.725238      1.433582      9.176325
  H      -1.841820      1.131399      8.147583
  H      -2.353715      2.226018      9.458882
  C      -3.046399      0.917025      4.240185
  N      -4.385289      0.855429      4.135812
  C      -5.081088     -0.238150      3.589774
  O      -6.199644     -0.088884      3.117668
  C      -4.434490     -1.589199      3.660313
  C      -4.649836     -2.500261      2.616802
  C      -4.099188     -3.777818      2.684799
  C      -3.355713     -4.175083      3.800920
  C      -3.174210     -3.266545      4.842672
  Br     -2.189932     -3.799640      6.392447
  C      -3.693968     -1.976341      4.788761
  C      -5.798650      4.556481      5.232039
  N      -6.042550      5.842110      5.203420
  C      -6.943037      6.270893      4.232340
  O      -7.190501      5.677211      3.177690
  C      -7.610647      7.576900      4.553283
  C      -8.597619      8.068226      3.688998
  C      -9.268604      9.250987      3.991300
  C      -8.969531      9.959436      5.159033
  C      -7.981674      9.458791      6.006963
  Br     -7.573867     10.402238      7.624913
  C      -7.294885      8.284752      5.722164
  C      -5.640389      0.546406      6.916225
  N      -6.280599      1.704713      7.299817
  C      -7.611748      1.866219      6.962536
  O      -8.357459      0.947403      6.597701
  C      -8.117298      3.268741      7.107644
  C      -7.562858      4.168231      8.028271
  C      -8.070284      5.461317      8.139365
  C      -9.122216      5.882116      7.322686
  C      -9.662367      4.977718      6.407696
  Br    -11.087613      5.550070      5.272024
  C      -9.186769      3.675506      6.297301
  H      -2.365586      0.142200      3.856518
  H      -5.250632     -2.191191      1.761166
  H      -4.250666     -4.482566      1.865843
  H      -2.931885     -5.177165      3.861356
  H      -3.566114     -1.297397      5.634980
  H      -6.348916      3.850043      4.589348
  H      -8.832257      7.497375      2.790544
  H     -10.042060      9.629753      3.321202
  H      -9.496278     10.880956      5.406168
  H      -6.530781      7.894684      6.391290
  H      -6.127384     -0.281945      6.394854
  H      -6.740113      3.835942      8.660532
  H      -7.644152      6.160951      8.860747
  H      -9.509699      6.898032      7.389681
  H      -9.618500      2.969034      5.588820
