76
Coordinates from ORCA-job orca E -13839.295584155794
  N      -2.147667      1.056993      5.586687
  Mo     -3.711266      2.326173      5.095560
  N      -4.639283      1.478547      6.841454
  C      -4.401971      2.299328      8.013617
  C      -2.899719      2.515478      8.116270
  N      -2.432424      3.169508      6.873879
  C      -1.011307      2.837628      6.642438
  C      -0.897486      1.358224      6.227201
  C      -2.614021      4.630836      6.993600
  C      -3.182745      5.177654      5.687494
  N      -4.238395      4.279281      5.253031
  H      -0.054487      1.218223      5.538888
  H      -0.737005      0.701282      7.091623
  H      -0.641475      3.472936      5.832610
  H      -0.421272      3.034660      7.544967
  H      -3.586177      6.186787      5.826357
  H      -2.409397      5.209037      4.907806
  H      -3.339046      4.840072      7.784399
  H      -1.672486      5.127090      7.246233
  H      -4.769238      1.766982      8.898472
  H      -4.950882      3.248650      7.927527
  H      -2.429618      1.534715      8.217642
  H      -2.640494      3.118968      8.991829
  C      -2.478362     -0.004552      4.932698
  N      -3.661200      0.189142      4.344470
  C      -4.352146     -0.703785      3.606034
  O      -5.194050     -0.301119      2.790686
  C      -4.099526     -2.154621      3.806070
  C      -4.155427     -3.020643      2.715782
  C      -3.935312     -4.375083      2.894639
  C      -3.673913     -4.883141      4.157038
  C      -3.646652     -4.016497      5.238101
  Br     -3.304822     -4.693255      6.985180
  C      -3.855896     -2.658242      5.082155
  C      -5.420889      4.801852      5.036623
  N      -5.796108      6.022470      5.334913
  C      -7.014306      6.378216      4.834595
  O      -7.505363      5.857684      3.827587
  C      -7.703709      7.459260      5.574614
  C      -8.816875      8.082629      5.015896
  C      -9.506879      9.048195      5.726612
  C      -9.098761      9.398542      7.003467
  C      -7.987771      8.773410      7.546309
  Br     -7.420764      9.235123      9.300542
  C      -7.282084      7.811507      6.852703
  C      -5.746528      1.660138      6.170653
  N      -6.651644      2.593686      6.492465
  C      -7.706305      2.788798      5.701190
  O      -7.856469      2.284536      4.559325
  C      -8.691025      3.765180      6.234097
  C      -8.624999      4.220727      7.547915
  C      -9.517612      5.175875      7.998544
  C     -10.474419      5.698207      7.143841
  C     -10.528464      5.238684      5.838127
  Br    -11.826636      5.958232      4.658989
  C      -9.658327      4.274202      5.373650
  H      -1.847598     -0.888005      4.791024
  H      -4.365801     -2.612701      1.739083
  H      -3.969846     -5.041610      2.047650
  H      -3.501919     -5.938036      4.302290
  H      -3.861220     -2.002168      5.941004
  H      -6.179066      4.164456      4.601155
  H      -9.124485      7.793784      4.021699
  H     -10.370615      9.523970      5.289409
  H      -9.634904     10.144915      7.568873
  H      -6.419128      7.324589      7.278521
  H      -6.051835      0.826522      5.520946
  H      -7.867635      3.810737      8.196962
  H      -9.470918      5.520774      9.019759
  H     -11.170960      6.449547      7.480961
  H      -9.692524      3.919589      4.352917
  N      -2.743337      2.743538      3.244663
  N      -2.113617      3.015069      2.040497
  H      -2.189611      4.001975      1.835756
  H      -2.554020      2.482833      1.302632
  H      -1.138123      2.758361      2.105207
76
Coordinates from ORCA-job orca E -13839.326553401123
  N      -2.101003      1.061093      5.591134
  Mo     -3.662366      2.337434      5.098423
  N      -4.584558      1.506409      6.842679
  C      -4.337658      2.321987      8.030137
  C      -2.841680      2.527292      8.123222
  N      -2.374963      3.185522      6.869947
  C      -0.949978      2.846425      6.628164
  C      -0.845219      1.367660      6.226379
  C      -2.553259      4.660406      6.979271
  C      -3.113559      5.199016      5.674035
  N      -4.180762      4.298405      5.247419
  H      -0.001651      1.220971      5.535657
  H      -0.684149      0.715925      7.098225
  H      -0.584184      3.480197      5.811270
  H      -0.354864      3.051851      7.529724
  H      -3.511529      6.213995      5.802977
  H      -2.336093      5.217243      4.892598
  H      -3.277103      4.874887      7.773746
  H      -1.603740      5.150150      7.232443
  H      -4.702509      1.785231      8.918961
  H      -4.882857      3.276186      7.959228
  H      -2.367465      1.543729      8.215642
  H      -2.568342      3.130897      8.999538
  C      -2.453317     -0.009224      4.938724
  N      -3.640781      0.200826      4.357473
  C      -4.366908     -0.689737      3.611511
  O      -5.205801     -0.280557      2.801927
  C      -4.130589     -2.150093      3.813496
  C      -4.210280     -3.013275      2.715101
  C      -4.012506     -4.378456      2.889037
  C      -3.750606     -4.901015      4.155037
  C      -3.698799     -4.035903      5.244195
  Br     -3.360131     -4.729844      6.987379
  C      -3.884241     -2.666613      5.092947
  C      -5.387354      4.812677      5.007441
  N      -5.764078      6.035487      5.293915
  C      -6.994085      6.412526      4.775559
  O      -7.481639      5.923373      3.747991
  C      -7.704091      7.471524      5.543301
  C      -8.819462      8.101027      4.981524
  C      -9.536151      9.039414      5.714727
  C      -9.154925      9.355018      7.018221
  C      -8.040571      8.723634      7.564673
  Br     -7.513727      9.134751      9.351121
  C      -7.306385      7.790716      6.847126
  C      -5.728352      1.685144      6.167972
  N      -6.635947      2.607041      6.500526
  C      -7.711425      2.810640      5.690420
  O      -7.839684      2.334982      4.541343
  C      -8.720265      3.770499      6.233134
  C      -8.689499      4.194362      7.568329
  C      -9.613119      5.127049      8.027719
  C     -10.565686      5.659687      7.162005
  C     -10.582145      5.235101      5.834268
  Br    -11.868698      5.972616      4.642521
  C      -9.679152      4.295620      5.359938
  H      -1.832354     -0.904294      4.798417
  H      -4.424518     -2.595694      1.733631
  H      -4.066032     -5.047450      2.032622
  H      -3.597115     -5.968383      4.295449
  H      -3.872566     -2.011306      5.961548
  H      -6.131980      4.154031      4.549457
  H      -9.111805      7.835748      3.967909
  H     -10.406362      9.522634      5.275155
  H      -9.716583     10.080568      7.602081
  H      -6.439743      7.297225      7.277862
  H      -6.027439      0.861028      5.496867
  H      -7.934755      3.777215      8.230115
  H      -9.593881      5.449134      9.067288
  H     -11.285684      6.397615      7.507968
  H      -9.676369      3.976608      4.320873
  N      -2.744998      2.732639      3.319067
  N      -2.109489      2.982213      2.097531
  H      -2.170478      3.985644      1.862620
  H      -2.562548      2.440024      1.344068
  H      -1.113675      2.715442      2.144152
76
Coordinates from ORCA-job orca E -13839.346689098602
  N      -2.067293      1.064431      5.586653
  Mo     -3.628016      2.348987      5.094768
  N      -4.543005      1.533533      6.834014
  C      -4.293471      2.344758      8.031835
  C      -2.803011      2.543897      8.119500
  N      -2.335924      3.202913      6.858859
  C      -0.908377      2.857580      6.609468
  C      -0.808816      1.378870      6.217768
  C      -2.513872      4.687111      6.962142
  C      -3.072264      5.220698      5.660253
  N      -4.142648      4.317322      5.240944
  H       0.035128      1.228792      5.525925
  H      -0.646274      0.731487      7.094190
  H      -0.547180      3.491252      5.788735
  H      -0.310743      3.070300      7.509568
  H      -3.469984      6.237862      5.784089
  H      -2.295270      5.233658      4.875536
  H      -3.234824      4.898961      7.761759
  H      -1.559206      5.170612      7.216791
  H      -4.656162      1.805122      8.922341
  H      -4.839739      3.300095      7.970478
  H      -2.322589      1.561231      8.204446
  H      -2.519149      3.148630      8.994186
  C      -2.438472     -0.010597      4.934142
  N      -3.627547      0.216533      4.362227
  C      -4.384072     -0.669891      3.610458
  O      -5.219353     -0.254528      2.810710
  C      -4.156252     -2.134760      3.818449
  C      -4.256104     -2.997787      2.717150
  C      -4.070392     -4.368445      2.890228
  C      -3.801112     -4.897211      4.157946
  C      -3.728644     -4.030923      5.249807
  Br     -3.381935     -4.732097      6.988981
  C      -3.900947     -2.655612      5.099099
  C      -5.371470      4.817162      4.989958
  N      -5.744893      6.034200      5.277434
  C      -6.991896      6.414996      4.761560
  O      -7.481384      5.943303      3.729142
  C      -7.706233      7.460361      5.551922
  C      -8.830032      8.091091      4.999933
  C      -9.551613      9.016435      5.751938
  C      -9.169094      9.317018      7.064306
  C      -8.046876      8.682383      7.601084
  Br     -7.520475      9.070505      9.397404
  C      -7.306280      7.763607      6.864128
  C      -5.721022      1.710902      6.165302
  N      -6.623327      2.619695      6.506854
  C      -7.713359      2.813231      5.673359
  O      -7.818264      2.337832      4.532581
  C      -8.735660      3.767873      6.206625
  C      -8.725169      4.195134      7.545959
  C      -9.667468      5.121583      7.993135
  C     -10.617937      5.644083      7.111454
  C     -10.612257      5.216868      5.779190
  Br    -11.894260      5.942406      4.568075
  C      -9.690017      4.285015      5.316266
  H      -1.827177     -0.914280      4.794157
  H      -4.477685     -2.577779      1.734527
  H      -4.139547     -5.040025      2.031906
  H      -3.658048     -5.969839      4.296312
  H      -3.873827     -2.000212      5.971111
  H      -6.099158      4.135827      4.523955
  H      -9.126177      7.837555      3.981226
  H     -10.429287      9.503255      5.321775
  H      -9.735862     10.033118      7.661586
  H      -6.433098      7.268959      7.288533
  H      -6.011746      0.895020      5.479590
  H      -7.972653      3.787834      8.222183
  H      -9.665267      5.448265      9.035465
  H     -11.351830      6.376926      7.449353
  H      -9.666777      3.967489      4.274151
  N      -2.777170      2.717457      3.419459
  N      -2.138775      2.933227      2.190152
  H      -2.182122      3.937877      1.922851
  H      -2.599370      2.384790      1.434612
  H      -1.136180      2.658617      2.222146
76
Coordinates from ORCA-job orca E -13839.354788163399
  N      -2.037650      1.063694      5.579871
  Mo     -3.590852      2.364923      5.085224
  N      -4.516122      1.562744      6.811766
  C      -4.269824      2.360967      8.021849
  C      -2.780832      2.553724      8.113929
  N      -2.306557      3.217467      6.853681
  C      -0.878336      2.864493      6.600564
  C      -0.781322      1.383663      6.214275
  C      -2.484813      4.706690      6.956373
  C      -3.034976      5.242098      5.653558
  N      -4.104702      4.342321      5.231849
  H       0.066869      1.230693      5.527430
  H      -0.622380      0.739639      7.094112
  H      -0.518884      3.500218      5.780251
  H      -0.281425      3.081319      7.500441
  H      -3.431076      6.260873      5.773177
  H      -2.253346      5.252374      4.871999
  H      -3.207326      4.910821      7.756720
  H      -1.527820      5.180945      7.221946
  H      -4.637030      1.814981      8.907280
  H      -4.814944      3.318004      7.971876
  H      -2.296342      1.572235      8.190500
  H      -2.489504      3.155633      8.988755
  C      -2.425585     -0.009062      4.925352
  N      -3.612471      0.237851      4.360021
  C      -4.391799     -0.638284      3.601978
  O      -5.214761     -0.209150      2.803889
  C      -4.177754     -2.105946      3.815739
  C      -4.291440     -2.967531      2.713637
  C      -4.124099     -4.340870      2.887226
  C      -3.860956     -4.873839      4.155508
  C      -3.774087     -4.007971      5.247611
  Br     -3.438175     -4.715557      6.985520
  C      -3.926406     -2.629584      5.096122
  C      -5.340783      4.834661      4.959699
  N      -5.711715      6.049668      5.239963
  C      -6.961168      6.428894      4.708027
  O      -7.431348      5.970569      3.664238
  C      -7.695481      7.452780      5.510603
  C      -8.821391      8.078783      4.956099
  C      -9.561676      8.983108      5.716414
  C      -9.198607      9.265556      7.039268
  C      -8.075533      8.633147      7.578431
  Br     -7.577904      8.993347      9.390550
  C      -7.314215      7.737637      6.832855
  C      -5.719607      1.741404      6.157711
  N      -6.615204      2.637200      6.519981
  C      -7.715106      2.831780      5.673385
  O      -7.801607      2.374936      4.529878
  C      -8.744912      3.766764      6.223974
  C      -8.749747      4.157059      7.574771
  C      -9.707822      5.059710      8.038737
  C     -10.657542      5.594995      7.162829
  C     -10.632805      5.207448      5.818069
  Br    -11.910695      5.958144      4.614514
  C      -9.694273      4.301384      5.337001
  H      -1.826940     -0.921905      4.787981
  H      -4.511344     -2.546204      1.730826
  H      -4.203864     -5.013183      2.029731
  H      -3.734045     -5.948890      4.293507
  H      -3.889757     -1.975453      5.969140
  H      -6.042210      4.139467      4.473578
  H      -9.106147      7.837454      3.930945
  H     -10.440859      9.468327      5.286088
  H      -9.780545      9.965246      7.642069
  H      -6.440313      7.246438      7.260562
  H      -5.998006      0.941584      5.449186
  H      -7.998772      3.741660      8.248180
  H      -9.718629      5.359601      9.089465
  H     -11.402659      6.309956      7.515064
  H      -9.650827      4.021804      4.284514
  N      -2.793613      2.709312      3.508227
  N      -2.146613      2.880832      2.279797
  H      -2.167028      3.878975      1.980141
  H      -2.613861      2.326849      1.530494
  H      -1.146366      2.591129      2.309582
76
Coordinates from ORCA-job orca E -13839.358452204717
  N      -2.016641      1.066828      5.574664
  Mo     -3.563408      2.377143      5.075629
  N      -4.512803      1.578629      6.789023
  C      -4.267645      2.358964      8.009636
  C      -2.776252      2.548885      8.108506
  N      -2.297064      3.225651      6.855800
  C      -0.868350      2.876082      6.597907
  C      -0.764921      1.392684      6.214580
  C      -2.485865      4.712870      6.966122
  C      -3.027367      5.253948      5.660514
  N      -4.091480      4.356130      5.226235
  H       0.089308      1.239458      5.535547
  H      -0.609599      0.752635      7.097608
  H      -0.514675      3.514316      5.777291
  H      -0.270174      3.098100      7.495359
  H      -3.425566      6.271734      5.780821
  H      -2.237896      5.269941      4.886841
  H      -3.216568      4.902675      7.762052
  H      -1.533713      5.186807      7.248096
  H      -4.640723      1.803311      8.886094
  H      -4.809186      3.318528      7.973646
  H      -2.289677      1.568271      8.176732
  H      -2.483032      3.144533      8.986558
  C      -2.411646     -0.003403      4.921259
  N      -3.600793      0.249427      4.363449
  C      -4.386674     -0.620683      3.606809
  O      -5.199618     -0.183316      2.802477
  C      -4.184872     -2.088406      3.826457
  C      -4.309623     -2.952808      2.728675
  C      -4.160039     -4.326365      2.908175
  C      -3.905871     -4.856405      4.178008
  C      -3.807231     -3.987363      5.265453
  Br     -3.486523     -4.691898      7.006880
  C      -3.939537     -2.608652      5.107712
  C      -5.319311      4.848964      4.930043
  N      -5.692456      6.064096      5.208733
  C      -6.936187      6.445718      4.669728
  O      -7.380089      6.022365      3.600951
  C      -7.686942      7.442898      5.490115
  C      -8.806558      8.080484      4.937947
  C      -9.556028      8.965442      5.710135
  C      -9.211452      9.213806      7.043304
  C      -8.099026      8.564620      7.581627
  Br     -7.631012      8.871767      9.410967
  C      -7.325722      7.691822      6.823644
  C      -5.720692      1.759350      6.148132
  N      -6.610474      2.652522      6.527408
  C      -7.710601      2.849829      5.681221
  O      -7.795063      2.395424      4.536022
  C      -8.740862      3.778666      6.236619
  C      -8.752896      4.155134      7.589507
  C      -9.723304      5.039620      8.059348
  C     -10.678703      5.568984      7.187686
  C     -10.644227      5.197803      5.840182
  Br    -11.931144      5.941406      4.641984
  C      -9.691112      4.312951      5.351916
  H      -1.821028     -0.921842      4.788865
  H      -4.527373     -2.534214      1.745237
  H      -4.248335     -5.001309      2.054879
  H      -3.795253     -5.931666      4.320949
  H      -3.896033     -1.952033      5.977609
  H      -6.004217      4.153906      4.422441
  H      -9.079777      7.862911      3.905229
  H     -10.428064      9.462338      5.281110
  H      -9.798967      9.900239      7.654412
  H      -6.458039      7.190888      7.250522
  H      -5.991079      0.982333      5.412633
  H      -7.998047      3.744788      8.260059
  H      -9.739368      5.330632      9.111460
  H     -11.435349      6.267218      7.545722
  H      -9.636781      4.050974      4.295746
  N      -2.773909      2.716393      3.492891
  N      -2.128642      2.858121      2.260297
  H      -2.135751      3.848977      1.943627
  H      -2.607187      2.299727      1.524824
  H      -1.135480      2.552246      2.289756
76
Coordinates from ORCA-job orca E -13839.362315671649
  N      -1.987249      1.070109      5.570310
  Mo     -3.524084      2.392788      5.062689
  N      -4.506780      1.607435      6.760952
  C      -4.266410      2.371114      7.989985
  C      -2.773685      2.559075      8.100187
  N      -2.286084      3.241873      6.853593
  C      -0.857344      2.893048      6.595654
  C      -0.744087      1.407190      6.219098
  C      -2.484754      4.727216      6.962954
  C      -3.020711      5.270391      5.653379
  N      -4.079208      4.372672      5.210585
  H       0.119277      1.254779      5.551882
  H      -0.592835      0.774314      7.107656
  H      -0.507067      3.531869      5.774373
  H      -0.259555      3.122083      7.491605
  H      -3.421532      6.286938      5.774874
  H      -2.224706      5.293653      4.886592
  H      -3.223218      4.905027      7.754056
  H      -1.537368      5.200866      7.260128
  H      -4.648268      1.809057      8.857874
  H      -4.804069      3.333004      7.963576
  H      -2.284796      1.580305      8.165786
  H      -2.480572      3.152988      8.979018
  C      -2.391175      0.004018      4.917877
  N      -3.578981      0.268026      4.363581
  C      -4.371872     -0.590955      3.605050
  O      -5.172977     -0.139456      2.795358
  C      -4.195188     -2.058735      3.835007
  C      -4.334861     -2.928073      2.743902
  C      -4.211404     -4.301654      2.933547
  C      -3.970361     -4.825936      4.206650
  C      -3.856586     -3.951555      5.287049
  Br     -3.555297     -4.649068      7.034179
  C      -3.961381     -2.572886      5.118964
  C      -5.302619      4.859620      4.902313
  N      -5.680311      6.074358      5.179005
  C      -6.925812      6.452865      4.651231
  O      -7.364944      6.043952      3.576106
  C      -7.687079      7.420145      5.498215
  C      -8.815635      8.057535      4.966106
  C      -9.563922      8.924935      5.757146
  C      -9.212082      9.153166      7.090428
  C      -8.096570      8.497508      7.610452
  Br     -7.624273      8.767328      9.444050
  C      -7.322050      7.645039      6.833186
  C      -5.723140      1.781405      6.143670
  N      -6.611800      2.666709      6.537552
  C      -7.707973      2.858641      5.684413
  O      -7.784167      2.400094      4.539229
  C      -8.742268      3.783928      6.231509
  C      -8.766679      4.158548      7.582515
  C      -9.749668      5.030556      8.045400
  C     -10.705133      5.548392      7.168840
  C     -10.655808      5.181758      5.822552
  Br    -11.943155      5.911879      4.616936
  C      -9.689919      4.309626      5.340154
  H      -1.812387     -0.922581      4.793293
  H      -4.545149     -2.513855      1.758021
  H      -4.310413     -4.981217      2.086446
  H      -3.881687     -5.901194      4.357705
  H      -3.907075     -1.911478      5.983686
  H      -5.975529      4.155397      4.391256
  H      -9.095277      7.855631      3.932615
  H     -10.439610      9.425657      5.342797
  H      -9.795542      9.829536      7.715077
  H      -6.449410      7.143173      7.246224
  H      -5.972927      1.031033      5.375499
  H      -8.011994      3.758016      8.257550
  H      -9.775613      5.321806      9.096204
  H     -11.474275      6.233128      7.523147
  H      -9.624969      4.050876      4.284023
  N      -2.734315      2.719066      3.469414
  N      -2.080155      2.796968      2.236039
  H      -2.063179      3.772083      1.881579
  H      -2.570518      2.223621      1.523674
  H      -1.098046      2.467377      2.282878
76
Coordinates from ORCA-job orca E -13839.365745839788
  N      -1.953753      1.071713      5.571159
  Mo     -3.479863      2.406841      5.055155
  N      -4.499363      1.634828      6.736529
  C      -4.261538      2.381503      7.974614
  C      -2.768856      2.566946      8.095904
  N      -2.273676      3.254496      6.855038
  C      -0.844194      2.907494      6.600526
  C      -0.720416      1.420269      6.230654
  C      -2.482502      4.738406      6.963296
  C      -3.015304      5.283059      5.651535
  N      -4.068265      4.384164      5.199411
  H       0.152628      1.270488      5.575579
  H      -0.573335      0.793713      7.124409
  H      -0.495245      3.546234      5.778702
  H      -0.247811      3.142278      7.496189
  H      -3.419519      6.297900      5.776659
  H      -2.214458      5.315576      4.890424
  H      -3.228424      4.905919      7.749574
  H      -1.540404      5.214282      7.272919
  H      -4.651206      1.813783      8.834942
  H      -4.795462      3.345781      7.956607
  H      -2.278420      1.589091      8.159736
  H      -2.477690      3.158845      8.976494
  C      -2.366100      0.010762      4.916949
  N      -3.550933      0.288649      4.362776
  C      -4.350892     -0.555910      3.597353
  O      -5.134535     -0.087544      2.779309
  C      -4.200746     -2.025104      3.828893
  C      -4.349722     -2.892675      2.737825
  C      -4.252088     -4.267597      2.929414
  C      -4.028745     -4.794173      4.204185
  C      -3.905810     -3.921241      5.284279
  Br     -3.629979     -4.622089      7.033973
  C      -3.984178     -2.541480      5.114269
  C      -5.290893      4.862111      4.882381
  N      -5.678180      6.074577      5.154248
  C      -6.925388      6.443863      4.631500
  O      -7.353090      6.051285      3.546022
  C      -7.694152      7.399195      5.486214
  C      -8.822179      8.038581      4.956097
  C      -9.572880      8.900131      5.750367
  C      -9.225375      9.119369      7.085718
  C      -8.113213      8.458377      7.604361
  Br     -7.650674      8.709075      9.443030
  C      -7.334924      7.613294      6.823680
  C      -5.726284      1.800429      6.147615
  N      -6.618152      2.669900      6.559954
  C      -7.715645      2.861225      5.705539
  O      -7.791458      2.405411      4.559086
  C      -8.750827      3.782009      6.254557
  C      -8.778907      4.148245      7.606754
  C      -9.766159      5.013214      8.072255
  C     -10.721902      5.531879      7.197357
  C     -10.667751      5.174704      5.849527
  Br    -11.953966      5.909400      4.645524
  C      -9.697891      4.309667      5.363868
  H      -1.799476     -0.924016      4.799126
  H      -4.547518     -2.476429      1.750616
  H      -4.357606     -4.946535      2.083143
  H      -3.961112     -5.870399      4.356779
  H      -3.923556     -1.880697      5.978644
  H      -5.952663      4.146568      4.372805
  H      -9.099663      7.842940      3.921057
  H     -10.446832      9.404095      5.337223
  H      -9.808869      9.793128      7.712385
  H      -6.463775      7.109379      7.236384
  H      -5.952502      1.078011      5.346524
  H      -8.023654      3.748452      8.280902
  H      -9.794792      5.299491      9.123961
  H     -11.495535      6.209461      7.554685
  H      -9.629348      4.058946      4.306280
  N      -2.690821      2.719756      3.456764
  N      -2.027931      2.715726      2.225541
  H      -1.982055      3.669834      1.823501
  H      -2.532498      2.122470      1.541174
  H      -1.057371      2.361224      2.297673
76
Coordinates from ORCA-job orca E -13839.368991826625
  N      -1.918573      1.075182      5.577575
  Mo     -3.430192      2.423781      5.049826
  N      -4.493860      1.667408      6.712594
  C      -4.255766      2.398750      7.959890
  C      -2.763320      2.577814      8.092976
  N      -2.257671      3.267321      6.857544
  C      -0.826545      2.920561      6.611824
  C      -0.695199      1.431398      6.250264
  C      -2.474149      4.750854      6.963005
  C      -3.002164      5.295535      5.648555
  N      -4.050661      4.395328      5.186786
  H       0.187858      1.282080      5.608459
  H      -0.555773      0.810407      7.149269
  H      -0.474737      3.556619      5.789046
  H      -0.233268      3.159986      7.508582
  H      -3.408867      6.309246      5.776594
  H      -2.197159      5.335560      4.892501
  H      -3.228074      4.912501      7.742956
  H      -1.537550      5.230606      7.282788
  H      -4.654370      1.827688      8.813723
  H      -4.784121      3.366437      7.947405
  H      -2.274939      1.598896      8.157736
  H      -2.476122      3.167381      8.976360
  C      -2.338873      0.019491      4.920059
  N      -3.518728      0.313158      4.361523
  C      -4.324879     -0.515160      3.585379
  O      -5.089188     -0.029264      2.758685
  C      -4.205662     -1.986324      3.816222
  C      -4.364609     -2.850519      2.723678
  C      -4.295818     -4.227202      2.915499
  C      -4.092097     -4.758199      4.191890
  C      -3.959095     -3.888272      5.273317
  Br     -3.710853     -4.594633      7.024792
  C      -4.008317     -2.507076      5.103152
  C      -5.273091      4.866924      4.861606
  N      -5.666691      6.078935      5.124159
  C      -6.913227      6.443349      4.600702
  O      -7.340070      6.047502      3.515675
  C      -7.694702      7.382023      5.463057
  C      -8.828803      8.013226      4.936154
  C      -9.587493      8.864204      5.734234
  C      -9.242839      9.079460      7.071145
  C      -8.126213      8.423991      7.587175
  Br     -7.669601      8.664602      9.428808
  C      -7.339145      7.590823      6.802320
  C      -5.729551      1.825337      6.149231
  N      -6.628122      2.673997      6.579751
  C      -7.728365      2.868613      5.726563
  O      -7.806795      2.420230      4.577991
  C      -8.766526      3.780782      6.283679
  C      -8.797177      4.132822      7.639575
  C      -9.789973      4.987053      8.113555
  C     -10.748830      5.508658      7.243789
  C     -10.691538      5.166395      5.892105
  Br    -11.981946      5.905486      4.695291
  C      -9.716036      4.312548      5.397717
  H      -1.785361     -0.924021      4.809712
  H      -4.547751     -2.430400      1.735290
  H      -4.408770     -4.904070      2.068564
  H      -4.047556     -5.835628      4.344603
  H      -3.940431     -1.847866      5.968163
  H      -5.928629      4.142923      4.355981
  H      -9.104240      7.820139      3.900106
  H     -10.465281      9.363109      5.323120
  H      -9.831454      9.746111      7.700494
  H      -6.463758      7.092728      7.213263
  H      -5.933376      1.131171      5.316916
  H      -8.039677      3.731109      8.309978
  H      -9.820561      5.262740      9.168034
  H     -11.527872      6.176213      7.608312
  H      -9.645442      4.073853      4.337497
  N      -2.639747      2.721063      3.447584
  N      -1.973040      2.617623      2.222184
  H      -1.892778      3.543447      1.764215
  H      -2.496789      2.001903      1.572628
  H      -1.015682      2.236101      2.324725
76
Coordinates from ORCA-job orca E -13839.372168312813
  N      -1.883267      1.081168      5.586462
  Mo     -3.382277      2.439116      5.048650
  N      -4.491090      1.693899      6.691877
  C      -4.250419      2.411026      7.948901
  C      -2.758504      2.584686      8.091972
  N      -2.243187      3.277313      6.862166
  C      -0.808768      2.934095      6.627337
  C      -0.669180      1.443180      6.272732
  C      -2.469451      4.760665      6.965717
  C      -2.994986      5.304179      5.649464
  N      -4.037399      4.398761      5.178697
  H       0.223105      1.295415      5.643162
  H      -0.537576      0.825732      7.175521
  H      -0.453668      3.567435      5.803684
  H      -0.219679      3.177829      7.525933
  H      -3.407120      6.315495      5.781126
  H      -2.187915      5.353668      4.896371
  H      -3.230895      4.916721      7.739684
  H      -1.539468      5.248431      7.292553
  H      -4.655635      1.836112      8.797006
  H      -4.774889      3.381215      7.941522
  H      -2.272530      1.604425      8.157948
  H      -2.477742      3.171253      8.979567
  C      -2.308164      0.029779      4.923790
  N      -3.483406      0.336618      4.359568
  C      -4.292477     -0.476606      3.569633
  O      -5.037182      0.024807      2.733963
  C      -4.200719     -1.949983      3.795467
  C      -4.365791     -2.808260      2.698690
  C      -4.322042     -4.186888      2.886847
  C      -4.137600     -4.725341      4.163780
  C      -3.998365     -3.861025      5.249454
  Br     -3.777210     -4.576614      7.000791
  C      -4.022502     -2.478217      5.083106
  C      -5.262890      4.862010      4.848874
  N      -5.666133      6.071607      5.104326
  C      -6.915009      6.426156      4.580454
  O      -7.333306      6.039064      3.488268
  C      -7.702991      7.364460      5.437691
  C      -8.832118      7.996975      4.901057
  C      -9.596688      8.849342      5.692653
  C      -9.263299      9.063847      7.033185
  C      -8.152137      8.406032      7.559294
  Br     -7.713359      8.642604      9.406025
  C      -7.358458      7.572414      6.780637
  C      -5.734423      1.843063      6.150948
  N      -6.642708      2.666263      6.600841
  C      -7.748084      2.868532      5.753213
  O      -7.833055      2.433309      4.601217
  C      -8.783242      3.778073      6.322291
  C      -8.810326      4.115716      7.682634
  C      -9.800799      4.966970      8.168509
  C     -10.761118      5.499836      7.306427
  C     -10.707284      5.172059      5.950187
  Br    -11.999462      5.925538      4.764237
  C      -9.734069      4.321371      5.444184
  H      -1.765131     -0.920595      4.819044
  H      -4.534037     -2.381878      1.709961
  H      -4.439662     -4.859420      2.036635
  H      -4.112949     -5.804191      4.313500
  H      -3.950263     -1.822607      5.950810
  H      -5.915682      4.130015      4.350201
  H      -9.099148      7.803343      3.862605
  H     -10.470477      9.349424      5.273675
  H      -9.856413      9.731687      7.657428
  H      -6.487101      7.072928      7.199326
  H      -5.919906      1.178141      5.289315
  H      -8.051437      3.705470      8.346837
  H      -9.828194      5.231492      9.226310
  H     -11.538917      6.164339      7.680367
  H      -9.666733      4.093334      4.381143
  N      -2.594309      2.722913      3.441787
  N      -1.936835      2.505565      2.224978
  H      -1.821938      3.393980      1.703739
  H      -2.486964      1.865417      1.620576
  H      -0.993218      2.097863      2.357574
76
Coordinates from ORCA-job orca E -13839.375298114064
  N      -1.850741      1.092672      5.598758
  Mo     -3.334875      2.458802      5.049014
  N      -4.492207      1.724777      6.671767
  C      -4.247302      2.430550      7.937543
  C      -2.755240      2.596288      8.090475
  N      -2.226575      3.290419      6.866712
  C      -0.788325      2.948822      6.646591
  C      -0.644465      1.455236      6.299458
  C      -2.459523      4.774313      6.966664
  C      -2.980576      5.315014      5.647275
  N      -4.017473      4.403215      5.169101
  H       0.256211      1.305842      5.682154
  H      -0.524079      0.840191      7.205515
  H      -0.427027      3.577496      5.821884
  H      -0.205087      3.196303      7.548047
  H      -3.397943      6.324249      5.779995
  H      -2.172109      5.371417      4.896394
  H      -3.228157      4.928393      7.734037
  H      -1.535712      5.270450      7.298345
  H      -4.659369      1.853227      8.780718
  H      -4.767279      3.403472      7.933121
  H      -2.274685      1.613386      8.159538
  H      -2.482334      3.179631      8.982889
  C      -2.278736      0.044294      4.930998
  N      -3.448531      0.362931      4.358318
  C      -4.257339     -0.436967      3.552851
  O      -4.979100      0.077377      2.704793
  C      -4.192516     -1.912132      3.774809
  C      -4.359786     -2.765406      2.673982
  C      -4.340459     -4.145434      2.859405
  C      -4.178381     -4.690121      4.137560
  C      -4.036722     -3.830511      5.227316
  Br     -3.846853     -4.553511      6.979230
  C      -4.036555     -2.446616      5.063936
  C      -5.245998      4.862044      4.836032
  N      -5.651892      6.071858      5.082520
  C      -6.902134      6.423148      4.556879
  O      -7.323482      6.027379      3.468526
  C      -7.699385      7.351774      5.415985
  C      -8.831877      7.978030      4.878382
  C      -9.604224      8.823127      5.671105
  C      -9.275686      9.034908      7.013952
  C      -8.161045      8.382645      7.541401
  Br     -7.730302      8.613902      9.390865
  C      -7.358972      7.557523      6.761229
  C      -5.739993      1.865897      6.146384
  N      -6.658985      2.663780      6.613395
  C      -7.767233      2.874696      5.769741
  O      -7.859053      2.447342      4.616517
  C      -8.803411      3.778248      6.350059
  C      -8.828815      4.103688      7.714325
  C      -9.820889      4.948220      8.210516
  C     -10.785265      5.486154      7.355061
  C     -10.733386      5.170533      5.994881
  Br    -12.032051      5.927820      4.818496
  C      -9.757886      4.327131      5.479012
  H      -1.745650     -0.912498      4.832078
  H      -4.510545     -2.333668      1.684293
  H      -4.459939     -4.814034      2.005776
  H      -4.173048     -5.769988      4.284961
  H      -3.963049     -1.793788      5.934003
  H      -5.901686      4.126526      4.345370
  H      -9.094819      7.785198      3.838414
  H     -10.480645      9.318519      5.251072
  H      -9.875493      9.696551      7.639043
  H      -6.484849      7.062335      7.180417
  H      -5.913751      1.229591      5.259312
  H      -8.066861      3.688788      8.372859
  H      -9.846588      5.202772      9.271249
  H     -11.564954      6.144586      7.737057
  H      -9.692475      4.107850      4.413648
  N      -2.554285      2.725567      3.435326
  N      -1.926695      2.377656      2.230999
  H      -1.778254      3.215864      1.638773
  H      -2.514376      1.714425      1.687604
  H      -0.998493      1.942380      2.389390
76
Coordinates from ORCA-job orca E -13839.378393835521
  N      -1.821689      1.109566      5.609373
  Mo     -3.295823      2.477790      5.052198
  N      -4.497056      1.745234      6.653176
  C      -4.248886      2.439842      7.927506
  C      -2.756275      2.602052      8.089266
  N      -2.214954      3.302363      6.873851
  C      -0.771981      2.966394      6.668019
  C      -0.622049      1.471083      6.323755
  C      -2.457106      4.785866      6.973253
  C      -2.975479      5.324164      5.651371
  N      -4.004214      4.402312      5.166131
  H       0.285548      1.322439      5.716571
  H      -0.511740      0.855575      7.230702
  H      -0.406174      3.592949      5.843590
  H      -0.195799      3.217010      7.573036
  H      -3.401950      6.329459      5.785388
  H      -2.166759      5.390243      4.901885
  H      -3.231759      4.935537      7.735491
  H      -1.540009      5.291912      7.308507
  H      -4.664376      1.856874      8.765090
  H      -4.768321      3.413264      7.928067
  H      -2.279243      1.617493      8.159128
  H      -2.493199      3.180531      8.988039
  C      -2.248010      0.062560      4.935424
  N      -3.413945      0.387363      4.354612
  C      -4.216083     -0.403727      3.532274
  O      -4.915092      0.119531      2.670314
  C      -4.171901     -1.879717      3.751966
  C      -4.336315     -2.729782      2.647922
  C      -4.335124     -4.110414      2.831824
  C      -4.193985     -4.658870      4.111377
  C      -4.054839     -3.802227      5.204334
  Br     -3.894157     -4.529721      6.957139
  C      -4.036773     -2.417956      5.042759
  C      -5.237611      4.855645      4.833929
  N      -5.645971      6.064905      5.075280
  C      -6.899176      6.412004      4.549115
  O      -7.315833      6.019927      3.457766
  C      -7.698185      7.342690      5.403747
  C      -8.825307      7.973330      4.859466
  C      -9.599735      8.820292      5.648818
  C      -9.279000      9.028437      6.994469
  C      -8.169375      8.372073      7.528693
  Br     -7.751115      8.598188      9.381578
  C      -7.364501      7.546009      6.751750
  C      -5.747016      1.875321      6.139392
  N      -6.678181      2.646166      6.625390
  C      -7.789353      2.863646      5.786695
  O      -7.886071      2.445681      4.631043
  C      -8.820210      3.770897      6.373683
  C      -8.842377      4.090250      7.740035
  C      -9.828766      4.938937      8.241554
  C     -10.790827      5.487319      7.389306
  C     -10.742572      5.177304      6.027068
  Br    -12.038306      5.946351      4.855198
  C      -9.772522      4.329621      5.506453
  H      -1.720217     -0.897568      4.839261
  H      -4.470530     -2.294655      1.656978
  H      -4.452623     -4.776293      1.975349
  H      -4.202960     -5.739222      4.257391
  H      -3.965647     -1.766556      5.914389
  H      -5.897077      4.118056      4.350722
  H      -9.082170      7.781907      3.817449
  H     -10.472182      9.318843      5.223536
  H      -9.881509      9.690620      7.616927
  H      -6.494247      7.047194      7.175515
  H      -5.915261      1.268354      5.229829
  H      -8.081766      3.666640      8.395188
  H      -9.851603      5.188287      9.303921
  H     -11.566120      6.149153      7.775324
  H      -9.710492      4.112887      4.440089
  N      -2.534656      2.730847      3.425277
  N      -1.965161      2.247037      2.235812
  H      -1.795025      3.023592      1.569553
  H      -2.600413      1.565514      1.772286
  H      -1.051081      1.785929      2.407536
76
Coordinates from ORCA-job orca E -13839.381651654097
  N      -1.796750      1.131550      5.620854
  Mo     -3.260452      2.500080      5.054872
  N      -4.503171      1.767799      6.632885
  C      -4.253657      2.453728      7.913733
  C      -2.760200      2.612265      8.086251
  N      -2.202854      3.318797      6.881042
  C      -0.755816      2.986038      6.691156
  C      -0.602703      1.488726      6.348982
  C      -2.451574      4.801801      6.979173
  C      -2.964697      5.337191      5.653180
  N      -3.985149      4.405031      5.161303
  H       0.310812      1.338557      5.751543
  H      -0.504523      0.872141      7.256374
  H      -0.383971      3.610122      5.867515
  H      -0.188122      3.239287      7.600517
  H      -3.400576      6.338545      5.785467
  H      -2.154707      5.411021      4.906329
  H      -3.231848      4.948520      7.736171
  H      -1.540265      5.315587      7.318185
  H      -4.672949      1.865438      8.745601
  H      -4.772860      3.427298      7.918266
  H      -2.287721      1.625792      8.157162
  H      -2.507722      3.185455      8.991596
  C      -2.219259      0.084258      4.941902
  N      -3.380615      0.412296      4.350163
  C      -4.169412     -0.373756      3.509627
  O      -4.834326      0.155820      2.623713
  C      -4.146329     -1.849051      3.732569
  C      -4.297212     -2.699705      2.626951
  C      -4.313982     -4.079784      2.813682
  C      -4.204177     -4.626919      4.096892
  C      -4.078095     -3.769430      5.191079
  Br     -3.960647     -4.495151      6.947672
  C      -4.042536     -2.385878      5.027160
  C      -5.222886      4.854902      4.831243
  N      -5.629922      6.064552      5.069070
  C      -6.887659      6.409567      4.546356
  O      -7.305328      6.014786      3.457221
  C      -7.687052      7.335601      5.404612
  C      -8.815360      7.967179      4.863852
  C      -9.589745      8.809755      5.658141
  C      -9.268147      9.011263      7.004477
  C      -8.157058      8.354194      7.535227
  Br     -7.738717      8.571787      9.388777
  C      -7.351663      7.533395      6.753282
  C      -5.752655      1.886456      6.125179
  N      -6.695021      2.634314      6.627553
  C      -7.805701      2.855379      5.789540
  O      -7.907454      2.434268      4.635340
  C      -8.835243      3.763963      6.378380
  C      -8.856145      4.083753      7.744714
  C      -9.840617      4.934497      8.246462
  C     -10.802269      5.484382      7.394440
  C     -10.755828      5.173432      6.032320
  Br    -12.051934      5.942038      4.860745
  C      -9.787361      4.323635      5.511796
  H      -1.695035     -0.878115      4.848790
  H      -4.406663     -2.265139      1.632626
  H      -4.421155     -4.745903      1.955926
  H      -4.227258     -5.706871      4.244835
  H      -3.982148     -1.732842      5.898433
  H      -5.887085      4.116353      4.356055
  H      -9.072612      7.779887      3.821116
  H     -10.463208      9.309072      5.235713
  H      -9.871652      9.669216      7.630657
  H      -6.480131      7.033710      7.173620
  H      -5.920536      1.306476      5.197869
  H      -8.095599      3.658090      8.398816
  H      -9.862398      5.183795      9.308938
  H     -11.576138      6.147850      7.780694
  H      -9.727281      4.104559      4.445728
  N      -2.529168      2.735520      3.409115
  N      -2.048614      2.113480      2.240452
  H      -1.871449      2.816929      1.499526
  H      -2.740067      1.424432      1.877615
  H      -1.148240      1.625483      2.411281
76
Coordinates from ORCA-job orca E -13839.385018437088
  N      -1.774971      1.158218      5.629391
  Mo     -3.231666      2.523429      5.057757
  N      -4.507261      1.783530      6.611917
  C      -4.258933      2.459979      7.898701
  C      -2.765062      2.618465      8.082535
  N      -2.192448      3.335885      6.890480
  C      -0.741765      3.007675      6.714615
  C      -0.585188      1.509307      6.369987
  C      -2.448428      4.817410      6.990600
  C      -2.955917      5.351752      5.660499
  N      -3.966755      4.408756      5.160867
  H       0.332642      1.358901      5.780042
  H      -0.497922      0.889440      7.275902
  H      -0.365299      3.631972      5.893251
  H      -0.182912      3.262206      7.628658
  H      -3.403015      6.348160      5.790481
  H      -2.143926      5.434428      4.917491
  H      -3.233655      4.958776      7.743289
  H      -1.542735      5.337560      7.334515
  H      -4.680013      1.863295      8.723496
  H      -4.780599      3.432057      7.909793
  H      -2.295154      1.631027      8.151204
  H      -2.523783      3.184248      8.995605
  C      -2.190083      0.109547      4.945215
  N      -3.347417      0.436559      4.341550
  C      -4.114549     -0.348785      3.481964
  O      -4.734555      0.185406      2.564152
  C      -4.113853     -1.821279      3.714093
  C      -4.242057     -2.677152      2.609755
  C      -4.277061     -4.055293      2.804585
  C      -4.207825     -4.594754      4.093298
  C      -4.103675     -3.731735      5.185483
  Br     -4.041545     -4.447991      6.948135
  C      -4.050666     -2.350222      5.014155
  C      -5.208654      4.855295      4.833837
  N      -5.613530      6.065181      5.070436
  C      -6.876237      6.408216      4.551466
  O      -7.292190      6.011719      3.463937
  C      -7.673518      7.331102      5.413535
  C      -8.802571      7.965130      4.877712
  C      -9.574023      8.804802      5.677545
  C      -9.249061      9.000103      7.023323
  C      -8.137251      8.340778      7.549078
  Br     -7.715250      8.550950      9.402048
  C      -7.334435      7.523374      6.761759
  C      -5.755814      1.889262      6.106516
  N      -6.709189      2.615505      6.625847
  C      -7.818596      2.835102      5.787153
  O      -7.921940      2.409304      4.633909
  C      -8.844431      3.749533      6.372853
  C      -8.864996      4.073874      7.737524
  C      -9.845395      4.930994      8.234890
  C     -10.802929      5.482910      7.380010
  C     -10.757051      5.167161      6.019657
  Br    -12.048014      5.937733      4.843916
  C      -9.792815      4.310438      5.503588
  H      -1.665645     -0.852644      4.853002
  H      -4.319375     -2.248051      1.610284
  H      -4.366771     -4.725453      1.948272
  H      -4.245115     -5.673259      4.247192
  H      -4.007681     -1.691678      5.882110
  H      -5.875161      4.115878      4.364228
  H      -9.062169      7.782224      3.834939
  H     -10.448032      9.306229      5.259317
  H      -9.850995      9.655434      7.653559
  H      -6.462033      7.021841      7.177574
  H      -5.927289      1.334489      5.165301
  H      -8.107316      3.645811      8.393058
  H      -9.867266      5.183507      9.296372
  H     -11.573513      6.151622      7.763048
  H      -9.733894      4.085611      4.438790
  N      -2.542591      2.741665      3.387852
  N      -2.182070      1.990779      2.246746
  H      -2.019175      2.615550      1.436813
  H      -2.932136      1.307705      2.005074
  H      -1.294098      1.476043      2.398573
76
Coordinates from ORCA-job orca E -13839.388448107720
  N      -1.760551      1.184921      5.630990
  Mo     -3.214535      2.545507      5.056647
  N      -4.508779      1.790558      6.585517
  C      -4.267717      2.453875      7.877497
  C      -2.773782      2.615139      8.075635
  N      -2.186330      3.349043      6.901018
  C      -0.733649      3.025000      6.734611
  C      -0.573484      1.527952      6.381154
  C      -2.447770      4.828145      7.007215
  C      -2.947994      5.366955      5.672426
  N      -3.950417      4.417827      5.161630
  H       0.346618      1.378483      5.795796
  H      -0.494929      0.902779      7.283681
  H      -0.354810      3.653918      5.918025
  H      -0.183254      3.278272      7.653573
  H      -3.405478      6.358445      5.799943
  H      -2.131067      5.458036      4.936759
  H      -3.236586      4.961630      7.757151
  H      -1.545638      5.348386      7.359480
  H      -4.690642      1.844810      8.691887
  H      -4.793339      3.423245      7.899658
  H      -2.303874      1.627990      8.136807
  H      -2.542048      3.170025      8.997532
  C      -2.165532      0.134658      4.942515
  N      -3.321452      0.453845      4.330523
  C      -4.059298     -0.340772      3.460249
  O      -4.627698      0.192621      2.503316
  C      -4.078069     -1.805906      3.714070
  C      -4.176899     -2.676810      2.619037
  C      -4.226705     -4.050190      2.833745
  C      -4.201171     -4.568595      4.130877
  C      -4.125418     -3.690220      5.212465
  Br     -4.122446     -4.380800      6.985313
  C      -4.058568     -2.313372      5.022130
  C      -5.194323      4.862305      4.839815
  N      -5.594829      6.072124      5.082017
  C      -6.862024      6.416651      4.570548
  O      -7.274448      6.024100      3.483072
  C      -7.653011      7.331682      5.444801
  C      -8.782729      7.974009      4.922198
  C      -9.546886      8.805809      5.735413
  C      -9.214721      8.984488      7.079963
  C      -8.102776      8.317156      7.591845
  Br     -7.671219      8.505541      9.443984
  C      -7.306828      7.507914      6.791709
  C      -5.756377      1.886160      6.074897
  N      -6.716681      2.599734      6.609322
  C      -7.819585      2.812794      5.762583
  O      -7.920349      2.369413      4.613417
  C      -8.843709      3.733536      6.335814
  C      -8.866514      4.071502      7.695107
  C      -9.845230      4.935368      8.179559
  C     -10.798173      5.480084      7.317089
  C     -10.750235      5.150356      5.962335
  Br    -12.036849      5.911360      4.775863
  C      -9.788070      4.286524      5.458347
  H      -1.637090     -0.824789      4.849447
  H      -4.219511     -2.263574      1.611783
  H      -4.293646     -4.732663      1.986354
  H      -4.249955     -5.643510      4.299876
  H      -4.037779     -1.641441      5.879778
  H      -5.857868      4.120984      4.371794
  H      -9.048564      7.804098      3.879486
  H     -10.421228      9.314025      5.328417
  H      -9.811398      9.633412      7.720535
  H      -6.433994      7.000352      7.197003
  H      -5.932086      1.353884      5.124097
  H      -8.112342      3.648587      8.356460
  H      -9.869762      5.198920      9.237367
  H     -11.567276      6.154239      7.690739
  H      -9.728570      4.049167      4.396904
  N      -2.579937      2.750049      3.356890
  N      -2.367478      1.923424      2.224751
  H      -2.250928      2.498155      1.374399
  H      -3.170242      1.262628      2.106653
  H      -1.489740      1.382591      2.314802
76
Coordinates from ORCA-job orca E -13839.391794464891
  N      -1.751206      1.198096      5.625818
  Mo     -3.207927      2.558713      5.051365
  N      -4.507829      1.786702      6.552584
  C      -4.282284      2.431263      7.849760
  C      -2.788693      2.594886      8.067763
  N      -2.186811      3.347146      6.913795
  C      -0.734604      3.025771      6.751986
  C      -0.568663      1.534795      6.383887
  C      -2.450559      4.823700      7.029793
  C      -2.942328      5.376094      5.691347
  N      -3.941439      4.433252      5.163422
  H       0.353603      1.389496      5.802043
  H      -0.495583      0.903318      7.282097
  H      -0.355161      3.664385      5.943440
  H      -0.191453      3.274023      7.676328
  H      -3.404568      6.364752      5.820320
  H      -2.116545      5.474156      4.967373
  H      -3.241389      4.948181      7.778678
  H      -1.548408      5.334740      7.394250
  H      -4.709768      1.807703      8.650281
  H      -4.811434      3.397924      7.886372
  H      -2.316338      1.609047      8.117579
  H      -2.563623      3.135897      8.998899
  C      -2.145623      0.149798      4.933689
  N      -3.302053      0.456681      4.319494
  C      -4.006446     -0.355066      3.449332
  O      -4.529147      0.171353      2.453417
  C      -4.042749     -1.807705      3.734826
  C      -4.118669     -2.702224      2.657647
  C      -4.180673     -4.068095      2.903444
  C      -4.189968     -4.553243      4.211184
  C      -4.136141     -3.651070      5.273226
  Br     -4.180004     -4.300895      7.059587
  C      -4.057919     -2.281436      5.052685
  C      -5.183364      4.876381      4.847052
  N      -5.582082      6.085007      5.098844
  C      -6.849930      6.432387      4.594619
  O      -7.255938      6.050203      3.503567
  C      -7.635092      7.335957      5.484788
  C      -8.764263      7.989113      4.977151
  C      -9.520438      8.811581      5.804546
  C      -9.181874      8.970476      7.147770
  C      -8.072133      8.291619      7.643744
  Br     -7.631017      8.452571      9.495362
  C      -7.283862      7.491510      6.830164
  C      -5.756350      1.875688      6.035451
  N      -6.718329      2.581125      6.584592
  C      -7.814497      2.785327      5.727214
  O      -7.910347      2.323066      4.582377
  C      -8.833391      3.715897      6.283348
  C      -8.858470      4.068963      7.635908
  C      -9.833661      4.942001      8.104910
  C     -10.779227      5.480543      7.233809
  C     -10.728339      5.135896      5.885921
  Br    -12.006492      5.891930      4.687233
  C      -9.771066      4.262299      5.395739
  H      -1.610879     -0.805257      4.838650
  H      -4.133346     -2.314406      1.640991
  H      -4.229697     -4.770493      2.073179
  H      -4.248299     -5.622375      4.404062
  H      -4.053965     -1.589393      5.893171
  H      -5.834382      4.129762      4.374069
  H      -9.036228      7.836251      3.934409
  H     -10.393451      9.329314      5.410189
  H      -9.771305      9.612932      7.799504
  H      -6.411963      6.976492      7.224606
  H      -5.925683      1.365466      5.074904
  H      -8.110608      3.651192      8.305199
  H      -9.861673      5.218231      9.158005
  H     -11.545424      6.161774      7.596429
  H      -9.711253      4.011762      4.338251
  N      -2.628805      2.762528      3.323401
  N      -2.557903      1.955386      2.154226
  H      -2.510606      2.548695      1.314603
  H      -3.398255      1.316112      2.119519
  H      -1.691980      1.396896      2.136910
76
Coordinates from ORCA-job orca E -13839.395126444806
  N      -1.734953      1.188361      5.619144
  Mo     -3.194982      2.558403      5.040438
  N      -4.506345      1.779875      6.507875
  C      -4.302769      2.406085      7.813241
  C      -2.811244      2.564125      8.060211
  N      -2.189496      3.327349      6.926639
  C      -0.738693      3.005121      6.774771
  C      -0.564737      1.523738      6.392179
  C      -2.452339      4.803176      7.052944
  C      -2.929712      5.374932      5.714736
  N      -3.930081      4.452956      5.160607
  H       0.364551      1.386544      5.819177
  H      -0.498777      0.885428      7.286628
  H      -0.353124      3.654081      5.977181
  H      -0.203774      3.244466      7.706814
  H      -3.387983      6.364729      5.851803
  H      -2.090940      5.477784      5.006534
  H      -3.247967      4.923068      7.797603
  H      -1.548815      5.300765      7.432124
  H      -4.742458      1.773665      8.600413
  H      -4.831305      3.373075      7.857809
  H      -2.338701      1.577723      8.103929
  H      -2.596212      3.091698      9.001195
  C      -2.119522      0.147682      4.920451
  N      -3.275794      0.444301      4.306020
  C      -3.955913     -0.381600      3.437923
  O      -4.472190      0.128146      2.420386
  C      -4.017525     -1.820608      3.754810
  C      -4.116039     -2.740421      2.699815
  C      -4.196507     -4.098444      2.981364
  C      -4.202315     -4.548434      4.301746
  C      -4.125241     -3.621165      5.340785
  Br     -4.163150     -4.225429      7.142706
  C      -4.028545     -2.259030      5.084802
  C      -5.167863      4.895998      4.845358
  N      -5.576959      6.099757      5.105770
  C      -6.845241      6.441775      4.608859
  O      -7.252525      6.070670      3.512753
  C      -7.631366      7.335637      5.509226
  C      -8.763380      7.989233      5.008284
  C      -9.517697      8.808772      5.839953
  C      -9.174600      8.965121      7.182714
  C      -8.064067      8.283261      7.672118
  Br     -7.615033      8.438604      9.522843
  C      -7.277836      7.485460      6.854010
  C      -5.755353      1.865053      5.988724
  N      -6.718431      2.553922      6.548109
  C      -7.821742      2.755432      5.692437
  O      -7.932076      2.276577      4.556722
  C      -8.828892      3.698564      6.244239
  C      -8.842166      4.063540      7.593955
  C      -9.808682      4.947268      8.061751
  C     -10.755683      5.485169      7.192439
  C     -10.715169      5.129475      5.847013
  Br    -11.993549      5.889669      4.650650
  C      -9.768708      4.244380      5.357369
  H      -1.578648     -0.803681      4.824538
  H      -4.131899     -2.379560      1.673574
  H      -4.262481     -4.822404      2.171345
  H      -4.275165     -5.611239      4.522322
  H      -4.005521     -1.545564      5.906643
  H      -5.802169      4.142989      4.361170
  H      -9.038932      7.841467      3.965847
  H     -10.391397      9.328831      5.450440
  H      -9.759684      9.607621      7.837878
  H      -6.403914      6.971230      7.244712
  H      -5.899537      1.376448      5.013276
  H      -8.094373      3.647364      8.263726
  H      -9.828733      5.232967      9.112378
  H     -11.515195      6.174043      7.554442
  H      -9.719417      3.984587      4.301726
  N      -2.646810      2.780717      3.305570
  N      -2.647506      2.079022      2.068122
  H      -2.662035      2.747366      1.286447
  H      -3.505774      1.429713      2.041141
  H      -1.788460      1.525148      1.950705
76
Coordinates from ORCA-job orca E -13839.397626162161
  N      -1.690702      1.190849      5.640052
  Mo     -3.153517      2.556406      5.048677
  N      -4.492364      1.787137      6.489165
  C      -4.297372      2.413491      7.803757
  C      -2.809062      2.565695      8.070632
  N      -2.170909      3.328460      6.945817
  C      -0.716427      3.011539      6.812118
  C      -0.532583      1.532154      6.429819
  C      -2.440921      4.804647      7.073561
  C      -2.904223      5.375631      5.737624
  N      -3.898152      4.457805      5.166527
  H       0.405406      1.402190      5.867678
  H      -0.474064      0.890336      7.323396
  H      -0.322572      3.660923      6.017995
  H      -0.189115      3.250801      7.749336
  H      -3.363102      6.365841      5.877567
  H      -2.058130      5.482998      5.038012
  H      -3.245966      4.926206      7.808525
  H      -1.543146      5.309452      7.458298
  H      -4.746127      1.783676      8.589242
  H      -4.824785      3.382114      7.840845
  H      -2.339546      1.576729      8.122749
  H      -2.613283      3.090240      9.018576
  C      -2.065582      0.148314      4.936350
  N      -3.220667      0.439128      4.309509
  C      -3.885027     -0.375669      3.415317
  O      -4.365244      0.130523      2.376495
  C      -4.001162     -1.813163      3.725381
  C      -4.122027     -2.730957      2.668000
  C      -4.249182     -4.088386      2.949185
  C      -4.279428     -4.540064      4.272751
  C      -4.179459     -3.615205      5.314793
  Br     -4.249599     -4.218653      7.116796
  C      -4.036934     -2.253915      5.059446
  C      -5.138883      4.898789      4.846283
  N      -5.566558      6.096877      5.101567
  C      -6.841979      6.418408      4.604942
  O      -7.264022      6.029719      3.515360
  C      -7.639879      7.318071      5.491259
  C      -8.783972      7.944008      4.977508
  C      -9.546717      8.778237      5.790948
  C      -9.198123      8.977194      7.130782
  C      -8.076029      8.319595      7.635731
  Br     -7.619634      8.531658      9.480816
  C      -7.282461      7.506585      6.834185
  C      -5.738852      1.857520      5.974881
  N      -6.714670      2.511941      6.537198
  C      -7.845568      2.704088      5.705494
  O      -7.990826      2.207821      4.587270
  C      -8.835880      3.668758      6.263347
  C      -8.823348      4.052993      7.612855
  C      -9.775836      4.953471      8.088521
  C     -10.733836      5.491466      7.226526
  C     -10.717425      5.118512      5.880090
  Br    -12.002897      5.882493      4.693030
  C      -9.786659      4.214775      5.385220
  H      -1.515920     -0.799281      4.842677
  H      -4.116009     -2.368512      1.640155
  H      -4.332093     -4.811067      2.136530
  H      -4.388448     -5.602142      4.492486
  H      -3.996542     -1.540429      5.882404
  H      -5.772372      4.144845      4.357250
  H      -9.060765      7.765339      3.938540
  H     -10.428933      9.278572      5.389157
  H      -9.787053      9.634487      7.770733
  H      -6.398173      7.013864      7.234753
  H      -5.866734      1.380040      4.987015
  H      -8.067503      3.636392      8.276763
  H      -9.775161      5.251990      9.138054
  H     -11.482883      6.192610      7.593267
  H      -9.757126      3.941034      4.331103
  N      -2.640702      2.781731      3.321473
  N      -2.707809      2.104761      2.074407
  H      -2.775320      2.794436      1.307488
  H      -3.568502      1.433058      2.085724
  H      -1.851187      1.550569      1.908318
76
Coordinates from ORCA-job orca E -13839.399441415786
  N      -1.677925      1.185450      5.644146
  Mo     -3.147466      2.546435      5.049996
  N      -4.481232      1.782806      6.476496
  C      -4.295142      2.405302      7.800626
  C      -2.814790      2.557835      8.077927
  N      -2.169362      3.325472      6.959247
  C      -0.714694      3.009322      6.833007
  C      -0.526538      1.531827      6.444112
  C      -2.437758      4.802216      7.091988
  C      -2.892663      5.376324      5.761410
  N      -3.886057      4.468200      5.179547
  H       0.415885      1.409906      5.886680
  H      -0.470098      0.884050      7.334153
  H      -0.315300      3.662382      6.044057
  H      -0.189722      3.243909      7.773218
  H      -3.346062      6.369183      5.906345
  H      -2.041304      5.484174      5.067042
  H      -3.245171      4.926471      7.824113
  H      -1.539650      5.306211      7.478620
  H      -4.750024      1.774781      8.582591
  H      -4.822124      3.373710      7.835151
  H      -2.345216      1.568022      8.130292
  H      -2.630246      3.076645      9.031885
  C      -2.044581      0.141963      4.936170
  N      -3.207118      0.421112      4.317588
  C      -3.882814     -0.387791      3.425829
  O      -4.406676      0.114339      2.405814
  C      -4.005844     -1.828649      3.724775
  C      -4.191701     -2.736768      2.667114
  C      -4.324779     -4.095929      2.943413
  C      -4.295054     -4.560543      4.264740
  C      -4.129742     -3.646287      5.308911
  Br     -4.117532     -4.264630      7.107656
  C      -3.981050     -2.283342      5.057696
  C      -5.127655      4.909861      4.867649
  N      -5.566800      6.103579      5.129077
  C      -6.844485      6.412768      4.635224
  O      -7.282730      6.005800      3.555358
  C      -7.647072      7.323430      5.508468
  C      -8.799407      7.928754      4.986066
  C      -9.566872      8.775484      5.784299
  C      -9.213092      9.009060      7.119444
  C      -8.081730      8.372194      7.634345
  Br     -7.617484      8.630083      9.472836
  C      -7.284513      7.545991      6.846980
  C      -5.733333      1.845582      5.957512
  N      -6.717186      2.480265      6.518747
  C      -7.868545      2.648608      5.704245
  O      -8.041568      2.109874      4.613933
  C      -8.842219      3.641480      6.248875
  C      -8.803215      4.067454      7.587868
  C      -9.740310      4.991706      8.054024
  C     -10.708976      5.513416      7.191594
  C     -10.718193      5.099513      5.854251
  Br    -12.012911      5.843963      4.664916
  C      -9.803598      4.170918      5.370949
  H      -1.484014     -0.799630      4.839564
  H      -4.228934     -2.364869      1.642317
  H      -4.458071     -4.810785      2.129014
  H      -4.407891     -5.624110      4.480681
  H      -3.890337     -1.577438      5.883931
  H      -5.764377      4.159929      4.371818
  H      -9.079202      7.723823      3.951927
  H     -10.456203      9.258782      5.374501
  H      -9.804599      9.677172      7.747396
  H      -6.393362      7.069609      7.254501
  H      -5.846292      1.369143      4.964507
  H      -8.039714      3.662959      8.252407
  H      -9.718303      5.321529      9.095077
  H     -11.446074      6.233039      7.549544
  H      -9.794227      3.865904      4.324665
  N      -2.637907      2.771029      3.335520
  N      -2.708262      2.175261      2.052943
  H      -2.824916      2.906854      1.328480
  H      -3.536335      1.447505      2.041954
  H      -1.837804      1.652951      1.846341
76
Coordinates from ORCA-job orca E -13839.401592934064
  N      -1.669926      1.196261      5.644936
  Mo     -3.148555      2.546281      5.055741
  N      -4.476867      1.783371      6.471298
  C      -4.296696      2.396079      7.799423
  C      -2.817605      2.548721      8.082995
  N      -2.168363      3.326513      6.973996
  C      -0.713483      3.014713      6.847618
  C      -0.519561      1.541388      6.447346
  C      -2.437401      4.801063      7.115528
  C      -2.890787      5.380630      5.785497
  N      -3.882361      4.473466      5.198762
  H       0.422929      1.426293      5.889374
  H      -0.461917      0.886915      7.331914
  H      -0.315145      3.674608      6.063984
  H      -0.189817      3.244476      7.789470
  H      -3.344453      6.372900      5.931999
  H      -2.037663      5.491465      5.093750
  H      -3.244287      4.920374      7.848884
  H      -1.539538      5.303292      7.505101
  H      -4.755149      1.759807      8.574097
  H      -4.824561      3.363245      7.837873
  H      -2.347107      1.559492      8.129391
  H      -2.638392      3.059351      9.042176
  C      -2.027719      0.148919      4.937271
  N      -3.197119      0.412707      4.327095
  C      -3.866814     -0.396347      3.438724
  O      -4.391377      0.111954      2.418878
  C      -3.990677     -1.837396      3.731387
  C      -4.202619     -2.738399      2.673445
  C      -4.336269     -4.097232      2.944710
  C      -4.279324     -4.569353      4.261134
  C      -4.087005     -3.662514      5.306180
  Br     -4.037202     -4.291607      7.100082
  C      -3.938625     -2.299976      5.059764
  C      -5.124532      4.912561      4.899555
  N      -5.566037      6.103940      5.173272
  C      -6.844030      6.408655      4.682699
  O      -7.285994      5.987882      3.610970
  C      -7.642393      7.328814      5.549864
  C      -8.800028      7.924573      5.029951
  C      -9.562975      8.778202      5.823730
  C      -9.198991      9.029372      7.151544
  C      -8.061468      8.403860      7.663704
  Br     -7.582252      8.686426      9.494338
  C      -7.269230      7.570561      6.880781
  C      -5.733494      1.835243      5.948729
  N      -6.723618      2.458081      6.515731
  C      -7.881319      2.592477      5.705203
  O      -8.072526      1.990670      4.650069
  C      -8.839893      3.616966      6.213033
  C      -8.784191      4.099977      7.530138
  C      -9.706140      5.053493      7.962487
  C     -10.675403      5.547890      7.086624
  C     -10.701250      5.076652      5.770301
  Br    -11.995306      5.786250      4.559826
  C      -9.802632      4.117658      5.321203
  H      -1.455944     -0.785043      4.836091
  H      -4.258073     -2.361092      1.652178
  H      -4.490310     -4.806303      2.129901
  H      -4.391847     -5.633074      4.473044
  H      -3.828483     -1.599446      5.887405
  H      -5.762435      4.165620      4.401169
  H      -9.088171      7.705691      4.001537
  H     -10.457303      9.252656      5.416113
  H      -9.787273      9.702549      7.776174
  H      -6.373744      7.102269      7.286377
  H      -5.843646      1.364628      4.954069
  H      -8.020262      3.716043      8.205208
  H      -9.671105      5.428259      8.987114
  H     -11.400134      6.291274      7.417912
  H      -9.806611      3.767420      4.289720
  N      -2.675326      2.761698      3.326961
  N      -2.834879      2.191987      2.040045
  H      -3.031894      2.932988      1.346598
  H      -3.636448      1.426121      2.085378
  H      -1.969221      1.706640      1.749535
76
Coordinates from ORCA-job orca E -13839.403489711696
  N      -1.667633      1.203698      5.650042
  Mo     -3.156316      2.537133      5.073846
  N      -4.483255      1.783411      6.479378
  C      -4.304080      2.377999      7.814866
  C      -2.822513      2.528252      8.099073
  N      -2.172486      3.319089      7.000015
  C      -0.717084      3.015245      6.869222
  C      -0.515970      1.547393      6.452466
  C      -2.441397      4.790076      7.156871
  C      -2.894167      5.378984      5.829624
  N      -3.882276      4.470515      5.239111
  H       0.425413      1.442533      5.891342
  H      -0.454295      0.883062      7.328699
  H      -0.322297      3.684476      6.092071
  H      -0.191470      3.236497      7.811728
  H      -3.346722      6.370553      5.980247
  H      -2.041932      5.494159      5.137741
  H      -3.247385      4.901833      7.892416
  H      -1.544769      5.291763      7.549751
  H      -4.766303      1.733123      8.579230
  H      -4.832358      3.344586      7.860152
  H      -2.351715      1.539158      8.135601
  H      -2.647259      3.027303      9.064881
  C      -2.017831      0.149196      4.944633
  N      -3.196655      0.395967      4.349686
  C      -3.875231     -0.403902      3.467281
  O      -4.422548      0.118887      2.466182
  C      -3.975190     -1.853943      3.728819
  C      -4.216738     -2.729293      2.657317
  C      -4.329758     -4.094515      2.896808
  C      -4.220171     -4.600976      4.195475
  C      -3.997556     -3.720271      5.255525
  Br     -3.875672     -4.394876      7.029269
  C      -3.871283     -2.351703      5.040233
  C      -5.123660      4.905457      4.949365
  N      -5.569880      6.096325      5.228435
  C      -6.842145      6.391584      4.724311
  O      -7.282909      5.936302      3.666950
  C      -7.639414      7.343941      5.556968
  C      -8.797456      7.920283      5.018748
  C      -9.560376      8.798507      5.783839
  C      -9.195418      9.094898      7.100371
  C      -8.054692      8.492909      7.630172
  Br     -7.571771      8.841152      9.448092
  C      -7.263005      7.635443      6.875542
  C      -5.744869      1.825555      5.962073
  N      -6.739146      2.428561      6.542884
  C      -7.906956      2.532913      5.746599
  O      -8.127262      1.866338      4.735534
  C      -8.840311      3.594537      6.220581
  C      -8.759269      4.130026      7.513914
  C      -9.658601      5.115289      7.916988
  C     -10.628881      5.589985      7.033597
  C     -10.679513      5.066729      5.739675
  Br    -11.971842      5.752985      4.515025
  C      -9.805042      4.074100      5.321071
  H      -1.432291     -0.774711      4.835028
  H      -4.310457     -2.326144      1.649481
  H      -4.508009     -4.782102      2.069573
  H      -4.315703     -5.670260      4.382597
  H      -3.740751     -1.673091      5.882150
  H      -5.766424      4.166254      4.446538
  H      -9.087055      7.664250      3.999903
  H     -10.456745      9.255067      5.362068
  H      -9.785829      9.784719      7.703484
  H      -6.366057      7.183264      7.294368
  H      -5.857491      1.366996      4.963679
  H      -7.995043      3.759281      8.194826
  H      -9.603796      5.530666      8.924157
  H     -11.333944      6.361023      7.340526
  H      -9.828975      3.681806      4.305629
  N      -2.721314      2.748216      3.327799
  N      -2.962660      2.215459      2.040302
  H      -3.223926      2.969784      1.387098
  H      -3.740619      1.420952      2.117441
  H      -2.111856      1.761891      1.669121
76
Coordinates from ORCA-job orca E -13839.405270102608
  N      -1.668518      1.209111      5.648008
  Mo     -3.163509      2.528883      5.086624
  N      -4.494166      1.786526      6.479662
  C      -4.314052      2.356820      7.824855
  C      -2.829803      2.498986      8.111076
  N      -2.176841      3.304352      7.025136
  C      -0.721414      3.006283      6.890565
  C      -0.515693      1.546000      6.452676
  C      -2.443109      4.771647      7.202012
  C      -2.891197      5.376212      5.879583
  N      -3.874887      4.469608      5.280443
  H       0.424954      1.450771      5.888982
  H      -0.452809      0.869123      7.318839
  H      -0.328596      3.687070      6.122711
  H      -0.194705      3.214780      7.835229
  H      -3.342136      6.366969      6.036482
  H      -2.038141      5.496507      5.189889
  H      -3.249723      4.874891      7.938015
  H      -1.547403      5.268752      7.602543
  H      -4.781422      1.701529      8.576414
  H      -4.839898      3.324323      7.881599
  H      -2.361249      1.508633      8.133985
  H      -2.656873      2.982599      9.085090
  C      -2.011093      0.148841      4.943944
  N      -3.197509      0.379838      4.362768
  C      -3.887309     -0.413488      3.486852
  O      -4.471081      0.115630      2.509807
  C      -3.960286     -1.869959      3.724854
  C      -4.231743     -2.725280      2.645278
  C      -4.319293     -4.096006      2.858269
  C      -4.153330     -4.629750      4.139021
  C      -3.900789     -3.769188      5.208333
  Br     -3.702560     -4.479236      6.961392
  C      -3.800678     -2.395468      5.018809
  C      -5.114359      4.901193      4.992962
  N      -5.567607      6.090942      5.276372
  C      -6.834083      6.375633      4.754528
  O      -7.271289      5.888183      3.709813
  C      -7.632684      7.357147      5.550855
  C      -8.790746      7.912591      4.992491
  C      -9.557651      8.811911      5.727820
  C      -9.196169      9.151182      7.033909
  C      -8.052932      8.573066      7.583338
  Br     -7.572030      8.984673      9.388380
  C      -7.257807      7.694857      6.858040
  C      -5.759829      1.824199      5.968936
  N      -6.756074      2.406446      6.566351
  C      -7.935340      2.491304      5.787606
  O      -8.184212      1.775976      4.817031
  C      -8.844305      3.583872      6.235952
  C      -8.738300      4.159591      7.509101
  C      -9.618525      5.169118      7.891349
  C     -10.593348      5.628389      7.006044
  C     -10.668468      5.065335      5.731156
  Br    -11.966678      5.730526      4.501587
  C      -9.814072      4.047436      5.334277
  H      -1.412143     -0.764890      4.824759
  H      -4.367827     -2.301541      1.651172
  H      -4.521575     -4.766585      2.023101
  H      -4.228741     -5.703607      4.305696
  H      -3.648806     -1.734837      5.871058
  H      -5.759425      4.169655      4.482753
  H      -9.078027      7.621601      3.982717
  H     -10.455220      9.250204      5.290355
  H      -9.791515      9.855472      7.614474
  H      -6.359616      7.259814      7.291347
  H      -5.876776      1.381159      4.964906
  H      -7.971612      3.798726      8.191846
  H      -9.544732      5.615010      8.883705
  H     -11.282245      6.419844      7.295788
  H      -9.858069      3.622569      4.332917
  N      -2.764279      2.743516      3.332456
  N      -3.076129      2.251854      2.047956
  H      -3.395469      3.019685      1.438966
  H      -3.828519      1.433550      2.149289
  H      -2.244174      1.831471      1.603200
76
Coordinates from ORCA-job orca E -13839.407097037816
  N      -1.673372      1.211545      5.646710
  Mo     -3.170626      2.520039      5.098495
  N      -4.509193      1.795351      6.480931
  C      -4.325065      2.338609      7.836400
  C      -2.838856      2.468414      8.124680
  N      -2.181676      3.285858      7.052087
  C      -0.726920      2.990848      6.915339
  C      -0.519879      1.538746      6.455752
  C      -2.442817      4.749834      7.248928
  C      -2.882141      5.372540      5.932273
  N      -3.860281      4.470129      5.322193
  H       0.420605      1.450729      5.890630
  H      -0.458702      0.849330      7.312232
  H      -0.334158      3.683160      6.157852
  H      -0.199754      3.184618      7.862996
  H      -3.330854      6.362860      6.095388
  H      -2.026310      5.496729      5.247080
  H      -3.252038      4.846581      7.982806
  H      -1.547748      5.239304      7.660004
  H      -4.797896      1.673256      8.575196
  H      -4.845582      3.308459      7.907406
  H      -2.375241      1.475408      8.133048
  H      -2.666087      2.935664      9.106785
  C      -2.009074      0.145415      4.946122
  N      -3.199862      0.362687      4.374907
  C      -3.900582     -0.423708      3.502671
  O      -4.519191      0.111023      2.551203
  C      -3.944784     -1.886214      3.715018
  C      -4.235353     -2.721197      2.624460
  C      -4.294932     -4.097968      2.807026
  C      -4.081820     -4.659226      4.068857
  C      -3.811094     -3.818919      5.149918
  Br     -3.549753     -4.564572      6.880289
  C      -3.739070     -2.439594      4.990168
  C      -5.096352      4.897904      5.026563
  N      -5.559890      6.087037      5.306556
  C      -6.818524      6.360014      4.759215
  O      -7.248550      5.841208      3.725049
  C      -7.621679      7.369734      5.513746
  C      -8.776914      7.903242      4.928920
  C      -9.553068      8.822201      5.629637
  C      -9.203164      9.203760      6.927053
  C      -8.059989      8.650342      7.502304
  Br     -7.591854      9.125647      9.295070
  C      -7.256184      7.752639      6.811206
  C      -5.778519      1.829796      5.982039
  N      -6.774377      2.389119      6.598388
  C      -7.966496      2.467544      5.841150
  O      -8.241339      1.725785      4.898895
  C      -8.854513      3.580948      6.279894
  C      -8.726385      4.175899      7.542452
  C      -9.590916      5.201308      7.919003
  C     -10.570875      5.657843      7.038089
  C     -10.667793      5.075705      5.773120
  Br    -11.973033      5.736088      4.548446
  C      -9.830044      4.041249      5.382635
  H      -1.397193     -0.758501      4.818526
  H      -4.407606     -2.276494      1.645240
  H      -4.512341     -4.751364      1.962027
  H      -4.135387     -5.737717      4.212343
  H      -3.574180     -1.798098      5.854624
  H      -5.739672      4.171201      4.507528
  H      -9.055558      7.577834      3.927281
  H     -10.449467      9.241452      5.171618
  H      -9.807715      9.921089      7.481435
  H      -6.358868      7.335627      7.263798
  H      -5.900101      1.403346      4.971191
  H      -7.956493      3.816060      8.222062
  H      -9.500287      5.661373      8.903431
  H     -11.245668      6.463360      7.322499
  H      -9.891745      3.600785      4.388934
  N      -2.802976      2.741818      3.339533
  N      -3.169740      2.292473      2.057415
  H      -3.539279      3.073507      1.493900
  H      -3.896892      1.456298      2.168095
  H      -2.356533      1.907750      1.549340
76
Coordinates from ORCA-job orca E -13839.408829978653
  N      -1.679398      1.217495      5.639118
  Mo     -3.179677      2.515002      5.100015
  N      -4.526019      1.810068      6.474019
  C      -4.337443      2.327539      7.839104
  C      -2.851197      2.442869      8.131537
  N      -2.188494      3.270433      7.072649
  C      -0.734188      2.977606      6.935422
  C      -0.526294      1.534337      6.454385
  C      -2.444896      4.731561      7.287563
  C      -2.872377      5.371920      5.976774
  N      -3.843375      4.474763      5.353588
  H       0.414492      1.452507      5.888678
  H      -0.468139      0.832942      7.301718
  H      -0.340701      3.681767      6.189052
  H      -0.208290      3.157093      7.886846
  H      -3.321131      6.361160      6.145566
  H      -2.011312      5.500440      5.299048
  H      -3.258860      4.823149      8.016765
  H      -1.550642      5.211474      7.711733
  H      -4.815294      1.652789      8.566175
  H      -4.851252      3.299891      7.926348
  H      -2.393833      1.446557      8.125912
  H      -2.677592      2.893919      9.121314
  C      -2.007775      0.144531      4.944480
  N      -3.201925      0.346608      4.379846
  C      -3.908288     -0.440339      3.511538
  O      -4.556358      0.093672      2.579574
  C      -3.926298     -1.905767      3.709613
  C      -4.228957     -2.730679      2.613587
  C      -4.261143     -4.111545      2.777198
  C      -4.008799     -4.687162      4.025931
  C      -3.726869     -3.856956      5.112530
  Br     -3.410807     -4.621967      6.825673
  C      -3.682158     -2.473653      4.971445
  C      -5.078033      4.896425      5.048632
  N      -5.555065      6.081314      5.330889
  C      -6.815950      6.340694      4.778178
  O      -7.250885      5.798703      3.756265
  C      -7.615235      7.369755      5.509804
  C      -8.775727      7.885201      4.918005
  C      -9.549434      8.821948      5.598533
  C      -9.191135      9.240420      6.882960
  C      -8.042107      8.705265      7.465725
  Br     -7.560279      9.235899      9.239398
  C      -7.241198      7.789323      6.794312
  C      -5.798791      1.838190      5.986078
  N      -6.794199      2.376739      6.617973
  C      -7.999651      2.445614      5.880821
  O      -8.297926      1.676531      4.969888
  C      -8.868132      3.583563      6.295901
  C      -8.716736      4.216186      7.538629
  C      -9.565345      5.263445      7.893935
  C     -10.552717      5.703260      7.011885
  C     -10.673023      5.082548      5.766426
  Br    -11.989875      5.716436      4.539765
  C      -9.851165      4.026661      5.397243
  H      -1.382402     -0.749556      4.811230
  H      -4.431634     -2.275017      1.645012
  H      -4.487671     -4.756421      1.927579
  H      -4.040520     -5.768636      4.155270
  H      -3.507937     -1.843216      5.842521
  H      -5.715925      4.168335      4.523513
  H      -9.059824      7.532260      3.927063
  H     -10.449698      9.226916      5.134625
  H      -9.793660      9.972023      7.421272
  H      -6.338922      7.387415      7.251378
  H      -5.922792      1.425552      4.968951
  H      -7.942047      3.868775      8.219783
  H      -9.457201      5.752665      8.862815
  H     -11.215162      6.524863      7.280289
  H      -9.932381      3.555071      4.419002
  N      -2.845584      2.742212      3.340641
  N      -3.266798      2.325640      2.064844
  H      -3.687534      3.114054      1.546012
  H      -3.967967      1.474714      2.189153
  H      -2.474705      1.976750      1.499155
76
Coordinates from ORCA-job orca E -13839.410442177448
  N      -1.685011      1.222132      5.633216
  Mo     -3.184053      2.514462      5.100024
  N      -4.543165      1.830176      6.464585
  C      -4.350884      2.315567      7.840626
  C      -2.865998      2.411688      8.140632
  N      -2.194208      3.250463      7.099140
  C      -0.740485      2.956848      6.965110
  C      -0.534204      1.523361      6.459439
  C      -2.444676      4.708763      7.334500
  C      -2.852886      5.370887      6.029291
  N      -3.814417      4.482745      5.384428
  H       0.408200      1.446521      5.895689
  H      -0.483263      0.808136      7.295936
  H      -0.342129      3.673839      6.233412
  H      -0.218781      3.118075      7.922349
  H      -3.302147      6.358848      6.204390
  H      -1.982206      5.504508      5.365051
  H      -3.267336      4.795569      8.054521
  H      -1.552551      5.175574      7.777755
  H      -4.836233      1.629861      8.552587
  H      -4.855351      3.290772      7.948691
  H      -2.417589      1.411083      8.118843
  H      -2.692123      2.842627      9.139565
  C      -2.009467      0.143500      4.943868
  N      -3.203231      0.336467      4.379477
  C      -3.911022     -0.450502      3.510544
  O      -4.578153      0.086728      2.594480
  C      -3.909413     -1.918254      3.694437
  C      -4.215611     -2.733851      2.591217
  C      -4.225827     -4.117889      2.737087
  C      -3.948288     -4.705604      3.975536
  C      -3.663676     -3.884861      5.069012
  Br     -3.311376     -4.667279      6.767443
  C      -3.640818     -2.498374      4.945689
  C      -5.043810      4.900625      5.054625
  N      -5.535156      6.082045      5.327749
  C      -6.787198      6.331815      4.747204
  O      -7.208828      5.768789      3.729776
  C      -7.596759      7.374872      5.446076
  C      -8.752573      7.872175      4.828833
  C      -9.541362      8.817159      5.480927
  C      -9.202502      9.262610      6.762438
  C      -8.056314      8.747401      7.369930
  Br     -7.599895      9.318431      9.137685
  C      -7.240774      7.823013      6.727001
  C      -5.818099      1.857257      5.987367
  N      -6.810640      2.375358      6.637892
  C      -8.026243      2.456196      5.919650
  O      -8.346796      1.687395      5.017123
  C      -8.884149      3.595508      6.353544
  C      -8.716338      4.215349      7.601747
  C      -9.556329      5.263776      7.976597
  C     -10.550606      5.718006      7.108892
  C     -10.687012      5.109671      5.857935
  Br    -12.012172      5.763348      4.650530
  C      -9.874780      4.052241      5.469567
  H      -1.373911     -0.743135      4.806939
  H      -4.437944     -2.268797      1.631214
  H      -4.454575     -4.755227      1.881984
  H      -3.962227     -5.789267      4.091708
  H      -3.463226     -1.878178      5.823609
  H      -5.667726      4.169541      4.514812
  H      -9.021808      7.497954      3.841303
  H     -10.438639      9.206625      4.997671
  H      -9.818247      9.998768      7.279525
  H      -6.341929      7.435693      7.203381
  H      -5.944813      1.463016      4.962438
  H      -7.936685      3.857059      8.272158
  H      -9.436094      5.742861      8.949475
  H     -11.204238      6.542182      7.391977
  H      -9.968888      3.590617      4.487697
  N      -2.876195      2.751079      3.337228
  N      -3.340298      2.358042      2.066565
  H      -3.802362      3.148909      1.585403
  H      -4.017192      1.497524      2.199468
  H      -2.564553      2.041656      1.459890
76
Coordinates from ORCA-job orca E -13839.412019887590
  N      -1.686848      1.233558      5.617814
  Mo     -3.194478      2.517342      5.094567
  N      -4.555534      1.847596      6.455145
  C      -4.358765      2.303464      7.840111
  C      -2.873975      2.383646      8.143615
  N      -2.198201      3.235336      7.117953
  C      -0.744599      2.945564      6.981117
  C      -0.536714      1.522982      6.450347
  C      -2.446495      4.689781      7.374397
  C      -2.842408      5.371670      6.076071
  N      -3.795871      4.491460      5.412478
  H       0.405508      1.455115      5.885295
  H      -0.486805      0.793920      7.274853
  H      -0.346196      3.676466      6.263170
  H      -0.224165      3.090467      7.941751
  H      -3.294766      6.356614      6.260587
  H      -1.965019      5.514133      5.422518
  H      -3.275115      4.769108      8.088511
  H      -1.556257      5.145592      7.833097
  H      -4.848262      1.606156      8.538003
  H      -4.856789      3.279044      7.970360
  H      -2.432081      1.380361      8.105033
  H      -2.698034      2.794741      9.150745
  C      -2.009537      0.148166      4.936399
  N      -3.206408      0.328472      4.377057
  C      -3.913126     -0.465423      3.513645
  O      -4.596621      0.070135      2.608467
  C      -3.892323     -1.934211      3.689222
  C      -4.198430     -2.747208      2.583663
  C      -4.188393     -4.132261      2.720740
  C      -3.890944     -4.723463      3.953028
  C      -3.607137     -3.905887      5.048833
  Br     -3.228004     -4.694633      6.738401
  C      -3.604168     -2.518144      4.934360
  C      -5.023018      4.905503      5.071022
  N      -5.526373      6.080478      5.347488
  C      -6.779773      6.319672      4.764580
  O      -7.202567      5.738132      3.758374
  C      -7.589273      7.373564      5.447040
  C      -8.750336      7.853780      4.825535
  C      -9.538057      8.811308      5.460336
  C      -9.192634      9.287197      6.729383
  C      -8.042101      8.788122      7.342069
  Br     -7.576619      9.401749      9.092914
  C      -7.227819      7.850890      6.716102
  C      -5.834852      1.867803      5.986213
  N      -6.825890      2.367348      6.652778
  C      -8.052151      2.437978      5.951506
  O      -8.388347      1.651044      5.070462
  C      -8.894555      3.596609      6.363938
  C      -8.707034      4.247697      7.593359
  C      -9.532632      5.314259      7.948806
  C     -10.532381      5.754688      7.080109
  C     -10.688426      5.114116      5.847532
  Br    -12.022175      5.746602      4.638376
  C      -9.890500      4.038936      5.478636
  H      -1.363632     -0.730513      4.795794
  H      -4.436471     -2.279472      1.628723
  H      -4.416674     -4.767674      1.864036
  H      -3.888960     -5.807963      4.062740
  H      -3.426918     -1.902035      5.815050
  H      -5.635200      4.170659      4.520600
  H      -9.023714      7.457865      3.847567
  H     -10.438895      9.188008      4.973499
  H      -9.806612     10.034444      7.232674
  H      -6.325049      7.477317      7.195784
  H      -5.963713      1.488624      4.955777
  H      -7.923751      3.900114      8.265341
  H      -9.397937      5.817949      8.907354
  H     -11.175654      6.591660      7.348893
  H     -10.001039      3.551232      4.511191
  N      -2.924729      2.760274      3.325456
  N      -3.443092      2.384629      2.067011
  H      -3.953685      3.170936      1.629712
  H      -4.088698      1.505755      2.213566
  H      -2.689371      2.103602      1.417422
76
Coordinates from ORCA-job orca E -13839.413528911782
  N      -1.686108      1.247730      5.596016
  Mo     -3.204117      2.525930      5.082723
  N      -4.566543      1.867379      6.439314
  C      -4.368070      2.289985      7.833424
  C      -2.883235      2.352916      8.141691
  N      -2.201514      3.219488      7.134907
  C      -0.747900      2.933489      6.996208
  C      -0.537901      1.522827      6.437063
  C      -2.448419      4.669615      7.413855
  C      -2.828294      5.373400      6.121932
  N      -3.771593      4.502861      5.433644
  H       0.405020      1.466056      5.872095
  H      -0.489748      0.777483      7.246750
  H      -0.348067      3.679507      6.294789
  H      -0.229821      3.059511      7.960819
  H      -3.285402      6.354160      6.317118
  H      -1.942593      5.527516      5.482519
  H      -3.284881      4.740217      8.119737
  H      -1.561797      5.113804      7.890931
  H      -4.863384      1.579511      8.513809
  H      -4.860176      3.264757      7.988039
  H      -2.448389      1.347266      8.084961
  H      -2.707029      2.741227      9.158030
  C      -2.011719      0.155950      4.922262
  N      -3.210837      0.327181      4.366825
  C      -3.912488     -0.477548      3.509064
  O      -4.607470      0.051586      2.608945
  C      -3.875722     -1.946125      3.684223
  C      -4.176276     -2.763903      2.581135
  C      -4.149621     -4.148260      2.720138
  C      -3.841457     -4.733783      3.952316
  C      -3.563520     -3.911886      5.045876
  Br     -3.170509     -4.694605      6.734766
  C      -3.576364     -2.524449      4.929332
  C      -4.995061      4.916106      5.076390
  N      -5.510321      6.083410      5.357247
  C      -6.763482      6.315126      4.769378
  O      -7.180277      5.725700      3.766214
  C      -7.576790      7.373277      5.440374
  C      -8.738245      7.843447      4.811816
  C      -9.528675      8.806749      5.433747
  C      -9.185685      9.298647      6.697291
  C      -8.035746      8.808784      7.317603
  Br     -7.574746      9.443158      9.061945
  C      -7.218660      7.865810      6.704340
  C      -5.849301      1.883100      5.973534
  N      -6.837917      2.366870      6.655050
  C      -8.069076      2.436980      5.962680
  O      -8.418413      1.638072      5.097138
  C      -8.903400      3.602701      6.371064
  C      -8.700259      4.267193      7.590224
  C      -9.516375      5.342193      7.940712
  C     -10.522911      5.776721      7.077059
  C     -10.694579      5.121974      5.854443
  Br    -12.037833      5.745941      4.651631
  C      -9.905724      4.038874      5.490500
  H      -1.359501     -0.717784      4.779539
  H      -4.423184     -2.300505      1.626381
  H      -4.373142     -4.787959      1.865514
  H      -3.826630     -5.817961      4.063637
  H      -3.403007     -1.905042      5.808335
  H      -5.592148      4.178198      4.511430
  H      -9.009472      7.436219      3.837955
  H     -10.429649      9.176093      4.941760
  H      -9.801171     10.051295      7.190609
  H      -6.316213      7.499593      7.189956
  H      -5.980238      1.521050      4.937744
  H      -7.911933      3.924533      8.258781
  H      -9.369946      5.857227      8.891403
  H     -11.159552      6.619544      7.342541
  H     -10.028476      3.539814      4.530390
  N      -2.973651      2.775290      3.308101
  N      -3.543920      2.404948      2.066619
  H      -4.098543      3.181797      1.670071
  H      -4.157131      1.507370      2.228172
  H      -2.811339      2.157203      1.381531
76
Coordinates from ORCA-job orca E -13839.414927506963
  N      -1.684958      1.263260      5.570298
  Mo     -3.215721      2.536976      5.072449
  N      -4.575715      1.886470      6.428061
  C      -4.374364      2.275361      7.830093
  C      -2.888345      2.321967      8.139496
  N      -2.202639      3.203481      7.151228
  C      -0.749804      2.921578      7.007602
  C      -0.537735      1.523814      6.417985
  C      -2.448031      4.648478      7.452966
  C      -2.813081      5.374444      6.168254
  N      -3.746622      4.514367      5.455274
  H       0.405304      1.480850      5.852007
  H      -0.488863      0.760790      7.210756
  H      -0.349856      3.682804      6.322929
  H      -0.231402      3.027130      7.974588
  H      -3.274426      6.350741      6.375308
  H      -1.920655      5.541047      5.541946
  H      -3.291133      4.710315      8.151722
  H      -1.565112      5.082287      7.946320
  H      -4.874826      1.551955      8.492740
  H      -4.861384      3.248594      8.008478
  H      -2.460449      1.314505      8.063772
  H      -2.711659      2.687003      9.164606
  C      -2.017851      0.165595      4.905723
  N      -3.219868      0.329997      4.357228
  C      -3.917389     -0.485730      3.506801
  O      -4.625611      0.033678      2.611732
  C      -3.862933     -1.954224      3.681051
  C      -4.157026     -2.776691      2.580673
  C      -4.113469     -4.160100      2.721467
  C      -3.795199     -4.740159      3.953320
  C      -3.524047     -3.913866      5.044911
  Br     -3.117872     -4.689909      6.733663
  C      -3.552954     -2.527144      4.926143
  C      -4.964975      4.930734      5.083581
  N      -5.489676      6.092068      5.367332
  C      -6.738413      6.319352      4.767219
  O      -7.145815      5.722420      3.765182
  C      -7.560769      7.377046      5.427109
  C      -8.720513      7.837370      4.788365
  C      -9.518002      8.802281      5.397907
  C      -9.184085      9.305219      6.659272
  C      -8.036559      8.824440      7.290248
  Br     -7.588863      9.472714      9.032726
  C      -7.212293      7.880118      6.689209
  C      -5.861536      1.897645      5.965845
  N      -6.848703      2.363580      6.661638
  C      -8.083342      2.433386      5.976375
  O      -8.434794      1.634638      5.111320
  C      -8.910467      3.605144      6.381991
  C      -8.699735      4.274499      7.596586
  C      -9.507984      5.355979      7.943741
  C     -10.514202      5.792029      7.080762
  C     -10.693494      5.132114      5.862493
  Br    -12.036103      5.758127      4.660335
  C      -9.912438      4.042507      5.502124
  H      -1.363034     -0.705736      4.760410
  H      -4.412234     -2.317551      1.626104
  H      -4.331478     -4.803797      1.868599
  H      -3.767320     -5.823834      4.065880
  H      -3.384235     -1.903901      5.803178
  H      -5.549393      4.194274      4.502373
  H      -8.984536      7.422017      3.816075
  H     -10.417578      9.164463      4.898408
  H      -9.804663     10.059777      7.142963
  H      -6.311601      7.520808      7.182996
  H      -5.994990      1.552371      4.925330
  H      -7.911826      3.930819      8.264935
  H      -9.356013      5.875238      8.891085
  H     -11.145046      6.639782      7.343814
  H     -10.041372      3.538499      4.545452
  N      -3.028924      2.791906      3.291304
  N      -3.648180      2.420567      2.071367
  H      -4.243705      3.185388      1.714967
  H      -4.225792      1.501665      2.244810
  H      -2.937890      2.206717      1.353102
76
Coordinates from ORCA-job orca E -13839.416250782820
  N      -1.682703      1.279754      5.541995
  Mo     -3.226923      2.549177      5.059778
  N      -4.584151      1.906036      6.413372
  C      -4.381330      2.263272      7.822569
  C      -2.893960      2.294378      8.133195
  N      -2.203929      3.189568      7.163326
  C      -0.752400      2.911683      7.015133
  C      -0.537275      1.527177      6.396362
  C      -2.448334      4.629142      7.485242
  C      -2.797970      5.375804      6.207393
  N      -3.721054      4.526193      5.469254
  H       0.406455      1.499499      5.830468
  H      -0.486890      0.746860      7.171885
  H      -0.352408      3.687030      6.346617
  H      -0.232960      2.997234      7.983702
  H      -3.263474      6.347680      6.425382
  H      -1.899076      5.554889      5.594393
  H      -3.297956      4.683183      8.176672
  H      -1.569713      5.054439      7.993703
  H      -4.887806      1.528667      8.467919
  H      -4.863574      3.234963      8.021532
  H      -2.472917      1.285445      8.039511
  H      -2.718358      2.637121      9.166475
  C      -2.023982      0.176065      4.889259
  N      -3.228830      0.333807      4.347927
  C      -3.921613     -0.494471      3.506513
  O      -4.644163      0.010555      2.614879
  C      -3.849575     -1.962529      3.683548
  C      -4.136088     -2.791689      2.587049
  C      -4.077091     -4.173915      2.732377
  C      -3.751283     -4.746625      3.965419
  C      -3.487950     -3.913825      5.053962
  Br     -3.072243     -4.679637      6.745153
  C      -3.531582     -2.528231      4.930142
  C      -4.934056      4.947971      5.086487
  N      -5.467814      6.103085      5.377707
  C      -6.714183      6.326468      4.769662
  O      -7.112938      5.729674      3.763972
  C      -7.543675      7.381938      5.423501
  C      -8.701686      7.836779      4.777787
  C      -9.504951      8.800726      5.380835
  C      -9.178843      9.307648      6.642421
  C      -8.033444      8.831901      7.280698
  Br     -7.597215      9.484382      9.024386
  C      -7.203210      7.888862      6.686022
  C      -5.871432      1.913533      5.951514
  N      -6.859143      2.362847      6.656708
  C      -8.093687      2.435439      5.971389
  O      -8.448903      1.631963      5.112516
  C      -8.918074      3.608349      6.378898
  C      -8.700114      4.281297      7.589953
  C      -9.502348      5.367400      7.935782
  C     -10.510065      5.803993      7.074917
  C     -10.697324      5.139903      5.860359
  Br    -12.042084      5.766297      4.661049
  C      -9.921963      4.045837      5.501494
  H      -1.369319     -0.695331      4.743752
  H      -4.397553     -2.338458      1.631361
  H      -4.288820     -4.822811      1.881927
  H      -3.711614     -5.829522      4.081201
  H      -3.368722     -1.899353      5.804188
  H      -5.510185      4.216620      4.489633
  H      -8.959770      7.418142      3.805392
  H     -10.403250      9.158946      4.876384
  H      -9.803807     10.061742      7.121054
  H      -6.304171      7.533048      7.185273
  H      -6.004969      1.584040      4.906287
  H      -7.910720      3.937542      8.256447
  H      -9.344404      5.890133      8.880136
  H     -11.136390      6.655365      7.336896
  H     -10.056363      3.538452      4.547352
  N      -3.084729      2.805628      3.274694
  N      -3.748609      2.428783      2.079834
  H      -4.381943      3.179798      1.762313
  H      -4.289627      1.486873      2.262312
  H      -3.063043      2.247921      1.329505
76
Coordinates from ORCA-job orca E -13839.417504425972
  N      -1.681575      1.296467      5.510037
  Mo     -3.240486      2.562449      5.049337
  N      -4.592109      1.922302      6.402537
  C      -4.385949      2.247530      7.818227
  C      -2.897159      2.265193      8.126937
  N      -2.205245      3.174544      7.174787
  C      -0.755476      2.901140      7.019113
  C      -0.537106      1.531355      6.369626
  C      -2.448972      4.608106      7.516555
  C      -2.784171      5.375494      6.246656
  N      -3.697357      4.537933      5.482816
  H       0.406613      1.521296      5.802942
  H      -0.482570      0.733356      7.126600
  H      -0.357191      3.690922      6.366678
  H      -0.232633      2.965879      7.987726
  H      -3.253094      6.343097      6.475662
  H      -1.879292      5.566601      5.646696
  H      -3.304177      4.654694      8.201601
  H      -1.574428      5.025728      8.038564
  H      -4.896493      1.501625      8.446986
  H      -4.863840      3.217059      8.037890
  H      -2.482291      1.255646      8.013353
  H      -2.721357      2.585270      9.167735
  C      -2.032798      0.187741      4.870839
  N      -3.241864      0.339752      4.339489
  C      -3.931426     -0.501198      3.508982
  O      -4.671936     -0.011940      2.623117
  C      -3.838718     -1.968382      3.688797
  C      -4.118356     -2.803907      2.595756
  C      -4.041753     -4.185029      2.744463
  C      -3.705537     -4.750832      3.977738
  C      -3.449209     -3.911734      5.063364
  Br     -3.019829     -4.667426      6.755895
  C      -3.509699     -2.527332      4.935668
  C      -4.903870      4.968322      5.089748
  N      -5.444571      6.118555      5.388472
  C      -6.684980      6.341965      4.766596
  O      -7.072967      5.745645      3.755911
  C      -7.524520      7.392403      5.414890
  C      -8.679258      7.842629      4.760045
  C      -9.491035      8.803052      5.357197
  C      -9.177074      9.310439      6.621538
  C      -8.034993      8.839081      7.269128
  Br     -7.615910      9.491454      9.016890
  C      -7.196147      7.899833      6.680428
  C      -5.879994      1.926431      5.942444
  N      -6.869718      2.356301      6.656116
  C      -8.104243      2.432372      5.970080
  O      -8.455466      1.635512      5.103969
  C      -8.924779      3.607317      6.378994
  C      -8.705614      4.277946      7.591223
  C      -9.501794      5.368907      7.935737
  C     -10.504397      5.812608      7.072545
  C     -10.693642      5.150377      5.857263
  Br    -12.031223      5.786100      4.655068
  C      -9.924334      4.051408      5.499805
  H      -1.381326     -0.685964      4.724666
  H      -4.388314     -2.356405      1.639730
  H      -4.247848     -4.838533      1.896150
  H      -3.652413     -5.832853      4.095914
  H      -3.351790     -1.893280      5.806954
  H      -5.474014      4.247060      4.474377
  H      -8.927898      7.423383      3.785492
  H     -10.386776      9.157958      4.845950
  H      -9.808832     10.061750      7.095500
  H      -6.299723      7.547144      7.186541
  H      -6.012488      1.613443      4.892053
  H      -7.920112      3.928686      8.259391
  H      -9.342629      5.890005      8.880746
  H     -11.125587      6.668179      7.333275
  H     -10.060113      3.544844      4.545390
  N      -3.146105      2.819569      3.261746
  N      -3.849896      2.432999      2.094092
  H      -4.518415      3.168618      1.814365
  H      -4.353897      1.468887      2.284175
  H      -3.192081      2.284999      1.312339
76
Coordinates from ORCA-job orca E -13839.418673269312
  N      -1.679491      1.312403      5.478775
  Mo     -3.252537      2.574776      5.038591
  N      -4.599064      1.936617      6.391017
  C      -4.390577      2.233283      7.812415
  C      -2.900793      2.240179      8.119087
  N      -2.208217      3.162212      7.182501
  C      -0.759894      2.894001      7.020015
  C      -0.536815      1.538301      6.343711
  C      -2.453027      4.589938      7.540268
  C      -2.773449      5.375403      6.277700
  N      -3.675980      4.550026      5.487866
  H       0.407130      1.545800      5.777169
  H      -0.477057      0.725189      7.084008
  H      -0.364077      3.696732      6.381959
  H      -0.233632      2.940819      7.988095
  H      -3.245924      6.339082      6.515544
  H      -1.862040      5.577297      5.691543
  H      -3.314138      4.630094      8.218344
  H      -1.583284      5.001633      8.075307
  H      -4.904227      1.477538      8.426531
  H      -4.864757      3.200556      8.049874
  H      -2.490619      1.230851      7.986685
  H      -2.724455      2.540058      9.166027
  C      -2.039922      0.198186      4.856453
  N      -3.253440      0.344385      4.334304
  C      -3.940818     -0.508772      3.515785
  O      -4.698537     -0.033903      2.636053
  C      -3.828829     -1.974667      3.699191
  C      -4.100384     -2.815973      2.608395
  C      -4.007794     -4.196065      2.760058
  C      -3.664116     -4.755634      3.994117
  C      -3.416253     -3.910880      5.077586
  Br     -2.977677     -4.657200      6.772141
  C      -3.492095     -2.527585      4.946656
  C      -4.876006      4.989875      5.086278
  N      -5.422999      6.134650      5.396420
  C      -6.659216      6.359955      4.765288
  O      -7.038251      5.769895      3.746922
  C      -7.506014      7.404367      5.413244
  C      -8.658800      7.853187      4.753730
  C      -9.477246      8.808244      5.350565
  C      -9.172144      9.311351      6.618780
  C      -8.031921      8.841370      7.271101
  Br     -7.625317      9.487489      9.023930
  C      -7.186391      7.907585      6.682966
  C      -5.886210      1.938126      5.931298
  N      -6.879720      2.350139      6.649295
  C      -8.112654      2.431191      5.958935
  O      -8.463255      1.636249      5.091413
  C      -8.931762      3.605900      6.370605
  C      -8.710191      4.276040      7.583045
  C      -9.501141      5.371443      7.926115
  C     -10.500988      5.819610      7.061951
  C     -10.693794      5.157054      5.847206
  Br    -12.028147      5.797729      4.644265
  C      -9.929523      4.053901      5.491039
  H      -1.393722     -0.679860      4.712731
  H      -4.376512     -2.373834      1.651622
  H      -4.207344     -4.853460      1.913111
  H      -3.598889     -5.836757      4.114545
  H      -3.340526     -1.889372      5.816135
  H      -5.442632      4.281221      4.452830
  H      -8.900586      7.436985      3.776135
  H     -10.371398      9.162140      4.835792
  H      -9.809360     10.058325      7.092357
  H      -6.291484      7.555867      7.192467
  H      -6.014375      1.640826      4.875482
  H      -7.926625      3.923345      8.251712
  H      -9.339480      5.892403      8.870824
  H     -11.117656      6.678905      7.321444
  H     -10.067582      3.547102      4.537028
  N      -3.203026      2.828373      3.249802
  N      -3.937537      2.430880      2.106350
  H      -4.638654      3.148943      1.861134
  H      -4.405220      1.445454      2.299735
  H      -3.307178      2.315033      1.296708
76
Coordinates from ORCA-job orca E -13839.419747901116
  N      -1.677946      1.329488      5.445023
  Mo     -3.265986      2.587423      5.028590
  N      -4.605963      1.945774      6.381155
  C      -4.394542      2.212901      7.807789
  C      -2.903986      2.211485      8.110469
  N      -2.213545      3.148076      7.188931
  C      -0.765804      2.887539      7.018590
  C      -0.536614      1.547162      6.314918
  C      -2.461657      4.569379      7.563718
  C      -2.767157      5.373701      6.309658
  N      -3.658058      4.562059      5.491961
  H       0.406801      1.573514      5.747956
  H      -0.469920      0.719301      7.037983
  H      -0.374339      3.704052      6.395438
  H      -0.236136      2.917269      7.985716
  H      -3.244015      6.332970      6.556264
  H      -1.848700      5.586533      5.738690
  H      -3.329092      4.601729      8.234205
  H      -1.597517      4.974891      8.112887
  H      -4.908710      1.445913      8.407238
  H      -4.866161      3.176439      8.064750
  H      -2.496655      1.203836      7.956972
  H      -2.725164      2.490537      9.162889
  C      -2.046499      0.209673      4.840167
  N      -3.265550      0.349458      4.327911
  C      -3.951556     -0.516140      3.522041
  O      -4.725933     -0.054678      2.648768
  C      -3.819950     -1.979776      3.710121
  C      -4.082527     -2.827799      2.621927
  C      -3.972780     -4.206389      2.777729
  C      -3.621397     -4.758030      4.013276
  C      -3.382887     -3.906738      5.093803
  Br     -2.934478     -4.641981      6.790713
  C      -3.475226     -2.524769      4.958640
  C      -4.851391      5.012326      5.080800
  N      -5.403328      6.151430      5.403123
  C      -6.633188      6.382955      4.759735
  O      -7.001421      5.801103      3.732572
  C      -7.487875      7.419963      5.408514
  C      -8.637688      7.869028      4.743661
  C      -9.463370      8.817763      5.340718
  C      -9.168692      9.314151      6.614094
  C      -8.031388      8.843924      7.271688
  Br     -7.639476      9.480820      9.030971
  C      -7.178719      7.916385      6.683773
  C      -5.892034      1.945694      5.921377
  N      -6.889634      2.339164      6.643800
  C      -8.121270      2.426819      5.950210
  O      -8.468885      1.640068      5.074443
  C      -8.937033      3.602727      6.364626
  C      -8.714734      4.269139      7.579319
  C      -9.499128      5.369626      7.921584
  C     -10.492946      5.826459      7.054972
  C     -10.687436      5.166769      5.838774
  Br    -12.013814      5.818343      4.633059
  C      -9.929844      4.058615      5.483256
  H      -1.405947     -0.672895      4.698647
  H      -4.365041     -2.392315      1.663964
  H      -4.165074     -4.868515      1.932738
  H      -3.543062     -5.837919      4.137101
  H      -3.330180     -1.881947      5.825959
  H      -5.412210      4.318031      4.426466
  H      -8.871264      7.458104      3.761811
  H     -10.355027      9.171941      4.821746
  H      -9.811812     10.056060      7.087706
  H      -6.286092      7.564651      7.197237
  H      -6.015989      1.665529      4.860058
  H      -7.935805      3.909679      8.249819
  H      -9.336475      5.887763      8.867729
  H     -11.103767      6.690187      7.313725
  H     -10.069468      3.553695      4.528439
  N      -3.261853      2.837326      3.240142
  N      -4.023200      2.426345      2.119683
  H      -4.755455      3.124069      1.907967
  H      -4.456264      1.423095      2.318547
  H      -3.421336      2.341590      1.284663
76
Coordinates from ORCA-job orca E -13839.420729475851
  N      -1.674340      1.345947      5.413083
  Mo     -3.277019      2.597991      5.017960
  N      -4.611573      1.952487      6.370945
  C      -4.398707      2.193141      7.801761
  C      -2.907107      2.185872      8.100417
  N      -2.220746      3.135810      7.191038
  C      -0.772609      2.885117      7.014419
  C      -0.535100      1.558877      6.288013
  C      -2.474875      4.550883      7.580489
  C      -2.765893      5.372026      6.334467
  N      -3.643957      4.573928      5.488967
  H       0.407811      1.603208      5.721279
  H      -0.460874      0.719124      6.996306
  H      -0.386516      3.714157      6.404619
  H      -0.240725      2.901717      7.980822
  H      -3.248106      6.326618      6.588588
  H      -1.840327      5.595552      5.779329
  H      -3.349252      4.574791      8.242361
  H      -1.617551      4.951324      8.144367
  H      -4.912265      1.415621      8.387905
  H      -4.869157      3.152325      8.076278
  H      -2.500705      1.180805      7.927775
  H      -2.724821      2.447047      9.156879
  C      -2.049267      0.219373      4.827410
  N      -3.273115      0.351964      4.323521
  C      -3.958345     -0.524638      3.529768
  O      -4.746168     -0.073928      2.662165
  C      -3.811501     -1.985881      3.723267
  C      -4.065304     -2.840738      2.638023
  C      -3.941725     -4.217605      2.799222
  C      -3.585771     -4.760882      4.037268
  C      -3.356484     -3.903041      5.114445
  Br     -2.902459     -4.626893      6.814782
  C      -3.462086     -2.522409      4.973874
  C      -4.831124      5.034393      5.069195
  N      -5.386978      6.166948      5.406661
  C      -6.611540      6.408121      4.755039
  O      -6.971061      5.839734      3.717467
  C      -7.471247      7.436722      5.409981
  C      -8.619110      7.889651      4.744144
  C      -9.449763      8.830632      5.346492
  C      -9.162078      9.315491      6.625953
  C      -8.026706      8.841509      7.284298
  Br     -7.644779      9.462548      9.051247
  C      -7.169217      7.921498      6.691573
  C      -5.896786      1.951597      5.910529
  N      -6.898641      2.329028      6.635162
  C      -8.128200      2.422720      5.937811
  O      -8.475461      1.639231      5.059132
  C      -8.941778      3.599756      6.353275
  C      -8.717574      4.266024      7.567851
  C      -9.496256      5.371315      7.907749
  C     -10.486386      5.832843      7.039394
  C     -10.683695      5.172347      5.824047
  Br    -12.005867      5.828991      4.616588
  C      -9.931746      4.059611      5.470667
  H      -1.413769     -0.667482      4.690120
  H      -4.351691     -2.412170      1.678106
  H      -4.126898     -4.884706      1.956544
  H      -3.496869     -5.839440      4.165590
  H      -3.323424     -1.875054      5.838909
  H      -5.385105      4.354679      4.394298
  H      -8.847189      7.487784      3.757251
  H     -10.339775      9.187699      4.826665
  H      -9.809292     10.051216      7.103653
  H      -6.278145      7.567009      7.205820
  H      -6.015459      1.687949      4.844136
  H      -7.941518      3.902917      8.239727
  H      -9.331689      5.889507      8.853571
  H     -11.092208      6.700620      7.296312
  H     -10.073961      3.553955      4.516582
  N      -3.314620      2.841809      3.229748
  N      -4.095138      2.418739      2.127026
  H      -4.857175      3.093169      1.946721
  H      -4.493789      1.398759      2.326927
  H      -3.517918      2.365191      1.272330
76
Coordinates from ORCA-job orca E -13839.421622236319
  N      -1.670025      1.364201      5.379101
  Mo     -3.287468      2.608650      5.004414
  N      -4.618033      1.956061      6.357174
  C      -4.405002      2.169010      7.791931
  C      -2.912637      2.158371      8.086557
  N      -2.231911      3.122919      7.189035
  C      -0.782235      2.884845      7.008758
  C      -0.533734      1.573049      6.260398
  C      -2.494401      4.531439      7.593433
  C      -2.768961      5.369596      6.355703
  N      -3.631862      4.585372      5.480798
  H       0.408921      1.636095      5.695005
  H      -0.452062      0.721884      6.953858
  H      -0.402034      3.726674      6.413034
  H      -0.250319      2.889839      7.975381
  H      -3.258034      6.318753      6.616823
  H      -1.835927      5.604525      5.818127
  H      -3.377233      4.545576      8.244270
  H      -1.645872      4.926803      8.174399
  H      -4.916547      1.379435      8.363500
  H      -4.876243      3.122098      8.085186
  H      -2.505571      1.156960      7.894614
  H      -2.726824      2.401912      9.146645
  C      -2.049756      0.229788      4.812556
  N      -3.278094      0.353923      4.316105
  C      -3.962281     -0.534599      3.534651
  O      -4.759871     -0.096513      2.669067
  C      -3.801717     -1.992895      3.737384
  C      -4.045042     -2.857637      2.657487
  C      -3.908443     -4.232073      2.828622
  C      -3.550339     -4.763117      4.071462
  C      -3.331805     -3.895674      5.142973
  Br     -2.875151     -4.603094      6.849489
  C      -3.449883     -2.516914      4.992439
  C      -4.813169      5.057443      5.052383
  N      -5.371348      6.182764      5.407393
  C      -6.589817      6.438154      4.747359
  O      -6.939697      5.888239      3.697088
  C      -7.454517      7.455559      5.412556
  C      -8.600351      7.915240      4.747613
  C      -9.435629      8.846356      5.358731
  C      -9.154575      9.314675      6.645896
  C      -8.021351      8.833958      7.303044
  Br     -7.649052      9.432175      9.079792
  C      -7.159467      7.923437      6.702116
  C      -5.902030      1.956681      5.893884
  N      -6.908257      2.318770      6.620227
  C      -8.135128      2.420947      5.919799
  O      -8.480956      1.645095      5.033784
  C      -8.945805      3.598739      6.339370
  C      -8.720002      4.260341      7.556255
  C      -9.492626      5.369351      7.897659
  C     -10.478262      5.839332      7.028651
  C     -10.677867      5.182715      5.811596
  Br    -11.994190      5.850247      4.603741
  C      -9.932205      4.066150      5.456728
  H      -1.417924     -0.660413      4.679974
  H      -4.333491     -2.438848      1.693853
  H      -4.085200     -4.906727      1.990142
  H      -3.451439     -5.839842      4.207831
  H      -3.318524     -1.862441      5.853285
  H      -5.358831      4.393615      4.355944
  H      -8.823001      7.526533      3.754201
  H     -10.323923      9.208622      4.839520
  H      -9.805521     10.042666      7.130378
  H      -6.270070      7.563867      7.215729
  H      -6.016561      1.710469      4.822728
  H      -7.947383      3.890732      8.228612
  H      -9.326545      5.884020      8.845176
  H     -11.078724      6.710478      7.286659
  H     -10.077256      3.562930      4.501736
  N      -3.365440      2.845394      3.217760
  N      -4.161072      2.406984      2.131429
  H      -4.950171      3.056711      1.978735
  H      -4.528399      1.373903      2.335295
  H      -3.606092      2.382265      1.261070
76
Coordinates from ORCA-job orca E -13839.422435065528
  N      -1.662871      1.381704      5.347025
  Mo     -3.294480      2.616920      4.989392
  N      -4.623028      1.957798      6.341107
  C      -4.411866      2.145624      7.778929
  C      -2.918423      2.134625      8.070423
  N      -2.244930      3.111923      7.181811
  C      -0.792927      2.888108      7.000878
  C      -0.530741      1.589450      6.235059
  C      -2.518108      4.514092      7.598846
  C      -2.776676      5.367085      6.368793
  N      -3.623626      4.595970      5.465546
  H       0.412151      1.670323      5.672348
  H      -0.441749      0.729394      6.916256
  H      -0.418795      3.741299      6.417801
  H      -0.262806      2.884911      7.968567
  H      -3.273244      6.310589      6.635918
  H      -1.836698      5.613288      5.848774
  H      -3.410184      4.517677      8.237046
  H      -1.679871      4.905411      8.197601
  H      -4.920513      1.344304      8.336516
  H      -4.886071      3.091727      8.089164
  H      -2.508866      1.137278      7.862739
  H      -2.729083      2.364465      9.132903
  C      -2.045372      0.238880      4.799749
  N      -3.276819      0.353642      4.309527
  C      -3.960200     -0.544808      3.539391
  O      -4.765881     -0.117497      2.675737
  C      -3.791704     -2.000431      3.753605
  C      -4.029095     -2.876223      2.681487
  C      -3.884295     -4.248124      2.865189
  C      -3.524243     -4.765622      4.113188
  C      -3.311764     -3.887328      5.176850
  Br     -2.852265     -4.576313      6.890132
  C      -3.437611     -2.510613      5.013620
  C      -4.799567      5.080167      5.030586
  N      -5.358482      6.197752      5.406038
  C      -6.570929      6.471337      4.740622
  O      -6.912163      5.945933      3.675582
  C      -7.438878      7.475444      5.421303
  C      -8.582480      7.946684      4.760523
  C      -9.420711      8.865849      5.385321
  C      -9.144810      9.310718      6.681912
  C      -8.013949      8.818576      7.334411
  Br     -7.649164      9.384236      9.123356
  C      -7.149294      7.919600      6.720386
  C      -5.906330      1.961378      5.875121
  N      -6.916572      2.310666      6.601719
  C      -8.140476      2.419632      5.898503
  O      -8.485452      1.648717      5.007642
  C      -8.949174      3.598091      6.320529
  C      -8.722260      4.256689      7.538762
  C      -9.490382      5.368457      7.880915
  C     -10.472595      5.844323      7.011222
  C     -10.673754      5.190210      5.793219
  Br    -11.985436      5.865697      4.584689
  C      -9.932881      4.070666      5.437691
  H      -1.414798     -0.653018      4.672823
  H      -4.319205     -2.468084      1.713798
  H      -4.056138     -4.931400      2.032733
  H      -3.419024     -5.840417      4.259569
  H      -3.309764     -1.847767      5.868551
  H      -5.336536      4.433330      4.312983
  H      -8.800868      7.576427      3.759158
  H     -10.307230      9.236896      4.869343
  H      -9.798240     10.029162      7.177124
  H      -6.261777      7.551183      7.230900
  H      -6.016272      1.731660      4.799757
  H      -7.952287      3.882581      8.211629
  H      -9.323329      5.880868      8.829463
  H     -11.068983      6.718074      7.269679
  H     -10.080419      3.568777      4.482347
  N      -3.409461      2.844395      3.203932
  N      -4.213312      2.391956      2.129331
  H      -5.028210      3.014590      2.001214
  H      -4.547797      1.345612      2.331872
  H      -3.676224      2.397372      1.247926
76
Coordinates from ORCA-job orca E -13839.423165468770
  N      -1.657455      1.400912      5.312922
  Mo     -3.303158      2.626034      4.972259
  N      -4.631181      1.958069      6.321380
  C      -4.421847      2.116533      7.762422
  C      -2.927886      2.106408      8.050935
  N      -2.262012      3.097950      7.172729
  C      -0.807191      2.890005      6.994133
  C      -0.529878      1.605942      6.209007
  C      -2.546779      4.493386      7.603880
  C      -2.785575      5.362488      6.381761
  N      -3.614970      4.605212      5.449186
  H       0.413557      1.705850      5.650307
  H      -0.434232      0.735970      6.876313
  H      -0.438693      3.755265      6.425593
  H      -0.280940      2.877626      7.963886
  H      -3.289905      6.300289      6.654079
  H      -1.837958      5.619378      5.881370
  H      -3.450132      4.485985      8.225814
  H      -1.720946      4.879194      8.223421
  H      -4.926527      1.301177      8.303084
  H      -4.900431      3.053307      8.093134
  H      -2.515520      1.113634      7.826873
  H      -2.735604      2.321356      9.116011
  C      -2.041756      0.249599      4.782936
  N      -3.276188      0.353538      4.299080
  C      -3.957601     -0.557327      3.541463
  O      -4.768098     -0.145346      2.675004
  C      -3.777997     -2.009634      3.769729
  C      -4.006355     -2.898828      2.707001
  C      -3.850731     -4.267436      2.906006
  C      -3.489108     -4.768272      4.160353
  C      -3.285771     -3.876752      5.214757
  Br     -2.824265     -4.543178      6.936414
  C      -3.421994     -2.502901      5.036045
  C      -4.784473      5.103440      5.005271
  N      -5.344216      6.212645      5.400831
  C      -6.549454      6.506429      4.728416
  O      -6.879478      6.008522      3.647323
  C      -7.422251      7.494921      5.425248
  C      -8.562306      7.979435      4.767720
  C      -9.404147      8.885680      5.406317
  C      -9.135427      9.304226      6.713239
  C      -8.008576      8.798510      7.362143
  Br     -7.654593      9.326941      9.164640
  C      -7.140448      7.912039      6.734961
  C      -5.913273      1.968577      5.850920
  N      -6.926624      2.306062      6.578741
  C      -8.147152      2.426671      5.873586
  O      -8.491414      1.666575      4.972948
  C      -8.953132      3.604013      6.304570
  C      -8.725474      4.252055      7.528347
  C      -9.488633      5.364948      7.877647
  C     -10.466375      5.852740      7.009358
  C     -10.668512      5.208888      5.786124
  Br    -11.973571      5.901202      4.579856
  C      -9.933193      4.087764      5.423772
  H      -1.409437     -0.641745      4.660238
  H      -4.297973     -2.503675      1.734326
  H      -4.015269     -4.961259      2.080811
  H      -3.375579     -5.840530      4.318771
  H      -3.300188     -1.829625      5.883654
  H      -5.309852      4.474547      4.264668
  H      -8.774561      7.630167      3.757506
  H     -10.287720      9.267202      4.892908
  H      -9.791694     10.012608      7.219131
  H      -6.255956      7.533201      7.243084
  H      -6.020827      1.756481      4.771701
  H      -7.958750      3.868904      8.199894
  H      -9.321149      5.869185      8.830507
  H     -11.058514      6.727710      7.273325
  H     -10.083128      3.592734      4.465184
  N      -3.456020      2.844519      3.189708
  N      -4.267560      2.375124      2.127965
  H      -5.104188      2.972587      2.021774
  H      -4.573542      1.319348      2.333055
  H      -3.748511      2.407350      1.236628
76
Coordinates from ORCA-job orca E -13839.423822116642
  N      -1.648242      1.418529      5.283352
  Mo     -3.306838      2.632503      4.955833
  N      -4.636315      1.957445      6.300886
  C      -4.430200      2.089695      7.744459
  C      -2.935502      2.084101      8.031359
  N      -2.278510      3.087311      7.160228
  C      -0.820512      2.895616      6.986447
  C      -0.526171      1.624372      6.186894
  C      -2.576753      4.476378      7.602178
  C      -2.796714      5.358416      6.387034
  N      -3.609609      4.613623      5.428504
  H       0.418215      1.741763      5.633255
  H      -0.423811      0.747392      6.843712
  H      -0.457499      3.771088      6.430338
  H      -0.299197      2.877115      7.958777
  H      -3.307918      6.291277      6.663070
  H      -1.842197      5.624255      5.905016
  H      -3.492054      4.457847      8.205928
  H      -1.764640      4.857887      8.242366
  H      -4.929678      1.260756      8.269095
  H      -4.915492      3.016154      8.093657
  H      -2.518173      1.095953      7.795789
  H      -2.740878      2.289210      9.097885
  C      -2.031882      0.259366      4.769175
  N      -3.268195      0.351899      4.290943
  C      -3.948100     -0.567710      3.543618
  O      -4.763881     -0.166460      2.677017
  C      -3.765592     -2.017336      3.786865
  C      -3.995058     -2.919317      2.735513
  C      -3.835906     -4.285164      2.950187
  C      -3.469811     -4.770469      4.209267
  C      -3.265299     -3.866163      5.252545
  Br     -2.797238     -4.511081      6.980680
  C      -3.404811     -2.494921      5.057918
  C      -4.773057      5.125615      4.978556
  N      -5.332413      6.226430      5.395467
  C      -6.530621      6.542191      4.719621
  O      -6.851417      6.074594      3.622752
  C      -7.406710      7.514035      5.435489
  C      -8.543422      8.014420      4.784018
  C      -9.387755      8.906144      5.439403
  C      -9.125011      9.294098      6.756939
  C      -8.001826      8.772425      7.399287
  Br     -7.657157      9.256920      9.215995
  C      -7.131194      7.900197      6.755912
  C      -5.918204      1.975802      5.828860
  N      -6.933855      2.303925      6.557154
  C      -8.151987      2.431512      5.850628
  O      -8.495698      1.677484      4.944423
  C      -8.956513      3.608442      6.285497
  C      -8.729084      4.251220      7.512057
  C      -9.489731      5.364802      7.864411
  C     -10.464271      5.858890      6.996058
  C     -10.666243      5.220266      5.770173
  Br    -11.966412      5.921907      4.563958
  C      -9.934104      4.097921      5.405099
  H      -1.394122     -0.628764      4.650890
  H      -4.290077     -2.536198      1.759055
  H      -4.001054     -4.989105      2.133769
  H      -3.353564     -5.840535      4.379884
  H      -3.281037     -1.811248      5.896836
  H      -5.288059      4.515220      4.217007
  H      -8.750742      7.689088      3.764843
  H     -10.268689      9.299922      4.930817
  H      -9.783503      9.990704      7.276024
  H      -6.249628      7.508901      7.259588
  H      -6.022637      1.779254      4.746596
  H      -7.964610      3.863431      8.183448
  H      -9.322652      5.864953      8.819457
  H     -11.053967      6.734820      7.262216
  H     -10.085656      3.605801      4.445233
  N      -3.493368      2.839536      3.175300
  N      -4.306492      2.355702      2.121744
  H      -5.165101      2.924659      2.036490
  H      -4.578639      1.288505      2.322373
  H      -3.803530      2.417332      1.222984
76
Coordinates from ORCA-job orca E -13839.424408135570
  N      -1.643420      1.436463      5.252531
  Mo     -3.314693      2.639613      4.938148
  N      -4.647492      1.956477      6.277623
  C      -4.442924      2.056944      7.723920
  C      -2.948074      2.056175      8.009319
  N      -2.299647      3.072870      7.148031
  C      -0.838524      2.898214      6.981093
  C      -0.526870      1.641456      6.164414
  C      -2.611901      4.455178      7.601797
  C      -2.807558      5.351213      6.393335
  N      -3.603124      4.619687      5.408484
  H       0.418480      1.777655      5.616811
  H      -0.417942      0.756191      6.808755
  H      -0.480471      3.784691      6.439540
  H      -0.323299      2.871407      7.956449
  H      -3.324581      6.280183      6.671255
  H      -1.844822      5.623612      5.932041
  H      -3.541519      4.426329      8.182601
  H      -1.816094      4.830612      8.265791
  H      -4.936169      1.212159      8.228948
  H      -4.935488      2.970429      8.095872
  H      -2.525719      1.073191      7.760900
  H      -2.752095      2.249257      9.077857
  C      -2.026302      0.269766      4.752177
  N      -3.264681      0.349784      4.279849
  C      -3.940696     -0.582692      3.544818
  O      -4.759112     -0.198019      2.673458
  C      -3.747721     -2.028477      3.804082
  C      -3.973306     -2.944651      2.764423
  C      -3.804328     -4.306759      2.995372
  C      -3.432316     -4.774281      4.259404
  C      -3.231667     -3.855874      5.291218
  Br     -2.755540     -4.476466      7.026122
  C      -3.380713     -2.488210      5.080089
  C      -4.758260      5.147801      4.948508
  N      -5.317580      6.240178      5.384635
  C      -6.508155      6.578577      4.704506
  O      -6.817695      6.142822      3.591891
  C      -7.388878      7.532271      5.438815
  C      -8.521865      8.048334      4.792891
  C      -9.369198      8.925236      5.464189
  C      -9.113453      9.282294      6.791853
  C      -7.994661      8.744383      7.428369
  Br     -7.661573      9.183291      9.258812
  C      -7.120911      7.886755      6.769704
  C      -5.928536      1.986939      5.803225
  N      -6.945347      2.306945      6.533555
  C      -8.160307      2.448133      5.825325
  O      -8.503337      1.707103      4.907954
  C      -8.962808      3.622209      6.271585
  C      -8.736001      4.251503      7.505283
  C      -9.493193      5.364375      7.867156
  C     -10.463128      5.871504      7.001023
  C     -10.664677      5.246191      5.768233
  Br    -11.958061      5.966175      4.565556
  C      -9.936695      4.124058      5.394016
  H      -1.380748     -0.613363      4.637501
  H      -4.273044     -2.575390      1.784023
  H      -3.966243     -5.021811      2.187984
  H      -3.308478     -5.841417      4.442624
  H      -3.259034     -1.793040      5.909786
  H      -5.261254      4.556471      4.165180
  H      -8.723301      7.747399      3.765063
  H     -10.247014      9.331536      4.960085
  H      -9.774494      9.967073      7.323323
  H      -6.242707      7.482944      7.269363
  H      -6.032353      1.806880      4.718323
  H      -7.974550      3.854039      8.174505
  H      -9.326849      5.854103      8.827727
  H     -11.049851      6.747158      7.274588
  H     -10.089565      3.640825      4.429807
  N      -3.535928      2.836080      3.160900
  N      -4.351040      2.336284      2.116291
  H      -5.226270      2.881878      2.048646
  H      -4.596490      1.261828      2.316199
  H      -3.864403      2.421870      1.210572
76
Coordinates from ORCA-job orca E -13839.424929166713
  N      -1.636072      1.453288      5.227637
  Mo     -3.319282      2.644041      4.924335
  N      -4.656581      1.953939      6.256379
  C      -4.453494      2.025222      7.704752
  C      -2.958487      2.032654      7.989879
  N      -2.319615      3.061415      7.136312
  C      -0.855330      2.904058      6.976723
  C      -0.525099      1.660918      6.146166
  C      -2.647128      4.437081      7.599240
  C      -2.820266      5.344104      6.396810
  N      -3.601012      4.624154      5.390005
  H       0.420752      1.815351      5.604375
  H      -0.408173      0.769542      6.780479
  H      -0.502849      3.800389      6.448081
  H      -0.346067      2.870942      7.954970
  H      -3.341043      6.270638      6.675310
  H      -1.850214      5.620384      5.953734
  H      -3.590478      4.398318      8.156622
  H      -1.868102      4.807730      8.285521
  H      -4.938988      1.164996      8.190943
  H      -4.955029      2.924936      8.097302
  H      -2.528600      1.055230      7.732410
  H      -2.762404      2.217717      9.059782
  C      -2.014663      0.279961      4.738159
  N      -3.255212      0.345926      4.272160
  C      -3.927752     -0.595700      3.546477
  O      -4.749666     -0.222163      2.673115
  C      -3.730525     -2.038427      3.819145
  C      -3.961592     -2.965499      2.790415
  C      -3.787968     -4.324881      3.033763
  C      -3.405666     -4.779063      4.299526
  C      -3.199432     -3.849827      5.320619
  Br     -2.708795     -4.451881      7.058105
  C      -3.353242     -2.484904      5.096926
  C      -4.747902      5.167883      4.921924
  N      -5.305893      6.252844      5.376274
  C      -6.486982      6.615162      4.691620
  O      -6.784810      6.211272      3.564257
  C      -7.372100      7.552012      5.442373
  C      -8.500481      8.083982      4.801240
  C      -9.350952      8.946556      5.486902
  C      -9.103189      9.273224      6.823845
  C      -7.989232      8.719409      7.455070
  Br     -7.668714      9.113453      9.297966
  C      -7.112350      7.875740      6.782720
  C      -5.938042      1.997106      5.783352
  N      -6.954879      2.310399      6.516251
  C      -8.168307      2.460727      5.807156
  O      -8.511372      1.727909      4.883111
  C      -8.968654      3.633389      6.260343
  C      -8.742863      4.253086      7.499048
  C      -9.497544      5.365605      7.867101
  C     -10.463018      5.882546      7.001823
  C     -10.663662      5.266793      5.764090
  Br    -11.950196      6.000930      4.562716
  C      -9.939209      4.144269      5.384196
  H      -1.357376     -0.595029      4.626750
  H      -4.268813     -2.606667      1.808474
  H      -3.954015     -5.048328      2.234748
  H      -3.278084     -5.844057      4.492275
  H      -3.226555     -1.780820      5.918259
  H      -5.240405      4.596579      4.118334
  H      -8.695445      7.806939      3.765484
  H     -10.225164      9.365229      4.986712
  H      -9.767286      9.945970      7.366652
  H      -6.238011      7.459522      7.278924
  H      -6.042244      1.831713      4.696570
  H      -7.984372      3.848384      8.167252
  H      -9.332209      5.847772      8.831642
  H     -11.046967      6.758661      7.279867
  H     -10.092952      3.667078      4.417100
  N      -3.572532      2.826932      3.151059
  N      -4.387359      2.311039      2.114890
  H      -5.280617      2.828893      2.066757
  H      -4.599844      1.227684      2.312958
  H      -3.919590      2.420169      1.201841
76
Coordinates from ORCA-job orca E -13839.425392961464
  N      -1.633611      1.466741      5.202959
  Mo     -3.327794      2.648146      4.910538
  N      -4.672228      1.954592      6.235125
  C      -4.467844      1.994367      7.684951
  C      -2.972568      2.006630      7.970050
  N      -2.340768      3.046429      7.125931
  C      -0.874102      2.904496      6.973249
  C      -0.527541      1.675575      6.127637
  C      -2.681701      4.416041      7.597028
  C      -2.829823      5.333816      6.399959
  N      -3.597149      4.626164      5.372462
  H       0.418346      1.848017      5.591397
  H      -0.402420      0.777707      6.751059
  H      -0.526212      3.810548      6.458548
  H      -0.370308      2.863000      7.953999
  H      -3.351999      6.259666      6.677690
  H      -1.851833      5.610560      5.975241
  H      -3.638598      4.370371      8.130165
  H      -1.919793      4.780604      8.305545
  H      -4.946380      1.119183      8.151026
  H      -4.976449      2.880060      8.099313
  H      -2.536851      1.034181      7.703399
  H      -2.777029      2.182529      9.041632
  C      -2.009575      0.287554      4.723525
  N      -3.251984      0.340310      4.263881
  C      -3.918162     -0.613998      3.549073
  O      -4.744878     -0.255652      2.673840
  C      -3.709121     -2.052487      3.834812
  C      -3.941905     -2.991335      2.817101
  C      -3.756527     -4.347001      3.072294
  C      -3.360577     -4.786067      4.339172
  C      -3.152462     -3.845295      5.349321
  Br     -2.642718     -4.426763      7.088395
  C      -3.317870     -2.483901      5.113574
  C      -4.733464      5.187117      4.893051
  N      -5.290195      6.265340      5.362582
  C      -6.462221      6.651360      4.674590
  O      -6.746667      6.282027      3.532463
  C      -7.353250      7.568332      5.442841
  C      -8.478794      8.114106      4.808206
  C      -9.332923      8.960825      5.508827
  C      -9.091766      9.257855      6.853875
  C      -7.981229      8.689766      7.478299
  Br     -7.671101      9.040189      9.331634
  C      -7.100858      7.861296      6.791736
  C      -5.953709      2.013435      5.764180
  N      -6.969483      2.322282      6.500632
  C      -8.180295      2.485913      5.789257
  O      -8.521258      1.766318      4.853957
  C      -8.979418      3.655265      6.252408
  C      -8.756886      4.261562      7.498276
  C      -9.509626      5.372705      7.874295
  C     -10.469269      5.901908      7.009890
  C     -10.667037      5.299201      5.765286
  Br    -11.945715      6.049697      4.565806
  C      -9.945090      4.177713      5.377630
  H      -1.341651     -0.580101      4.616625
  H      -4.259386     -2.644394      1.834161
  H      -3.923737     -5.079411      2.281721
  H      -3.223703     -5.848199      4.541091
  H      -3.188752     -1.770349      5.926321
  H      -5.214766      4.634873      4.070174
  H      -8.668103      7.860945      3.765313
  H     -10.204714      9.390616      5.013916
  H      -9.758806      9.918169      7.408217
  H      -6.229112      7.434184      7.283188
  H      -6.059474      1.863173      4.675629
  H      -8.002292      3.847850      8.165382
  H      -9.346864      5.844555      8.844368
  H     -11.051281      6.777310      7.294190
  H     -10.097540      3.709491      4.405916
  N      -3.614098      2.819398      3.140639
  N      -4.428237      2.289906      2.110674
  H      -5.333705      2.787391      2.076796
  H      -4.616222      1.200494      2.305415
  H      -3.975135      2.417645      1.192757
76
Coordinates from ORCA-job orca E -13839.425817606150
  N      -1.631169      1.480682      5.181678
  Mo     -3.336864      2.650824      4.901707
  N      -4.687746      1.954074      6.217023
  C      -4.481373      1.962662      7.667680
  C      -2.986002      1.981074      7.952841
  N      -2.360860      3.032401      7.118699
  C      -0.892110      2.905814      6.971625
  C      -0.528884      1.692472      6.110425
  C      -2.713913      4.395777      7.597554
  C      -2.839535      5.323067      6.406256
  N      -3.596354      4.627075      5.361696
  H       0.415661      1.884404      5.578492
  H      -0.392988      0.788377      6.722486
  H      -0.549853      3.821813      6.471245
  H      -0.392732      2.855608      7.954224
  H      -3.360728      6.249485      6.683347
  H      -1.854673      5.598029      5.996704
  H      -3.681834      4.344354      8.109762
  H      -1.967306      4.754778      8.325059
  H      -4.951945      1.072569      8.113236
  H      -4.997506      2.833739      8.102887
  H      -2.543406      1.014185      7.677251
  H      -2.792173      2.148038      9.026193
  C      -2.000950      0.296048      4.709834
  N      -3.246434      0.332763      4.258674
  C      -3.906490     -0.631987      3.553124
  O      -4.739130     -0.285736      2.677596
  C      -3.686151     -2.066994      3.846277
  C      -3.922762     -3.013173      2.835988
  C      -3.725572     -4.366100      3.096539
  C      -3.313520     -4.795699      4.361524
  C      -3.101574     -3.847972      5.364361
  Br     -2.569604     -4.416434      7.101149
  C      -3.279079     -2.489190      5.123162
  C      -4.721828      5.205714      4.872970
  N      -5.275886      6.278661      5.356113
  C      -6.435709      6.689008      4.661374
  O      -6.704767      6.350332      3.506456
  C      -7.333313      7.590364      5.440647
  C      -8.454841      8.147056      4.808294
  C      -9.313779      8.981101      5.518071
  C      -9.081248      9.255158      6.869462
  C      -7.974495      8.676789      7.491068
  Br     -7.676319      8.994595      9.352106
  C      -7.089917      7.859857      6.796147
  C      -5.970038      2.029502      5.749903
  N      -6.984245      2.333235      6.490756
  C      -8.193735      2.506936      5.777704
  O      -8.533910      1.796060      4.835514
  C      -8.991176      3.673873      6.248668
  C      -8.772441      4.267724      7.501132
  C      -9.523490      5.377658      7.883944
  C     -10.476752      5.918563      7.019766
  C     -10.671022      5.328050      5.768740
  Br    -11.940586      6.094487      4.569840
  C      -9.951567      4.207251      5.374564
  H      -1.320145     -0.562095      4.606390
  H      -4.251790     -2.673763      1.854255
  H      -3.895705     -5.103761      2.311484
  H      -3.167140     -5.855763      4.567567
  H      -3.146573     -1.770239      5.930560
  H      -5.192705      4.674398      4.031386
  H      -8.636975      7.912689      3.759732
  H     -10.182683      9.419030      5.025236
  H      -9.752673      9.904799      7.430976
  H      -6.221323      7.424528      7.285920
  H      -6.079169      1.894188      4.660041
  H      -8.022256      3.845324      8.167754
  H      -9.363500      5.839846      8.859116
  H     -11.056290      6.794027      7.309059
  H     -10.101975      3.747640      4.398421
  N      -3.659249      2.805404      3.138175
  N      -4.476403      2.257485      2.121018
  H      -5.395975      2.729472      2.106531
  H      -4.633551      1.160899      2.318361
  H      -4.045562      2.399641      1.194582
76
Coordinates from ORCA-job orca E -13839.426203861192
  N      -1.629794      1.488443      5.164050
  Mo     -3.344457      2.651809      4.893371
  N      -4.705966      1.956620      6.199199
  C      -4.497132      1.935911      7.650010
  C      -3.001507      1.957097      7.936094
  N      -2.379990      3.017532      7.111791
  C      -0.909297      2.903131      6.970707
  C      -0.531074      1.703668      6.096154
  C      -2.744898      4.375904      7.595134
  C      -2.850087      5.311322      6.408824
  N      -3.596431      4.626075      5.348357
  H       0.411915      1.913090      5.568026
  H      -0.384476      0.794830      6.698673
  H      -0.570967      3.827852      6.484273
  H      -0.414790      2.844335      7.955341
  H      -3.370504      6.238444      6.684617
  H      -1.858805      5.584167      6.013736
  H      -3.722515      4.319568      8.088154
  H      -2.013203      4.730641      8.339875
  H      -4.961078      1.032866      8.076123
  H      -5.018854      2.793588      8.104498
  H      -2.553498      0.994887      7.652652
  H      -2.809840      2.115642      9.011149
  C      -1.994868      0.299361      4.698883
  N      -3.242642      0.322974      4.254220
  C      -3.895154     -0.652395      3.556568
  O      -4.734075     -0.318198      2.681776
  C      -3.661722     -2.083535      3.857007
  C      -3.898209     -3.037453      2.853706
  C      -3.687935     -4.387235      3.120204
  C      -3.262644     -4.806351      4.384379
  C      -3.050811     -3.851276      5.380159
  Br     -2.500692     -4.405471      7.115955
  C      -3.241394     -2.495333      5.132879
  C      -4.710306      5.221214      4.847684
  N      -5.262238      6.289528      5.341524
  C      -6.409954      6.724316      4.641110
  O      -6.660426      6.421863      3.472421
  C      -7.316476      7.605438      5.433282
  C      -8.434156      8.173678      4.804191
  C      -9.299198      8.992204      5.524453
  C      -9.076383      9.239830      6.882603
  C      -7.973748      8.649895      7.500525
  Br     -7.688516      8.931484      9.369263
  C      -7.083699      7.847270      6.795938
  C      -5.988572      2.050404      5.737007
  N      -7.000262      2.352018      6.482107
  C      -8.207039      2.541121      5.766529
  O      -8.544698      1.845898      4.811776
  C      -9.002971      3.703516      6.249921
  C      -8.787607      4.280632      7.510719
  C      -9.537109      5.387813      7.904363
  C     -10.485216      5.942529      7.043212
  C     -10.676426      5.368331      5.784138
  Br    -11.939610      6.152590      4.590155
  C      -9.958539      4.250504      5.378877
  H      -1.305413     -0.552714      4.601551
  H      -4.237224     -2.706335      1.872559
  H      -3.858006     -5.130555      2.340484
  H      -3.105892     -5.863998      4.595194
  H      -3.108462     -1.770872      5.935324
  H      -5.169090      4.707793      3.989084
  H      -8.608006      7.961358      3.749528
  H     -10.165089      9.439098      5.034394
  H      -9.752390      9.877739      7.452034
  H      -6.218272      7.403062      7.283299
  H      -6.100145      1.930612      4.645935
  H      -8.040969      3.847945      8.174760
  H      -9.379461      5.837229      8.885880
  H     -11.063336      6.815954      7.341333
  H     -10.106765      3.803096      4.396734
  N      -3.698789      2.791679      3.134769
  N      -4.513986      2.230694      2.123319
  H      -5.444008      2.681837      2.120953
  H      -4.646055      1.128299      2.317584
  H      -4.096366      2.386039      1.193043
76
Coordinates from ORCA-job orca E -13839.425981093256
  N      -1.637404      1.495820      5.145056
  Mo     -3.352729      2.658625      4.877417
  N      -4.733400      1.970498      6.173827
  C      -4.521203      1.916188      7.622380
  C      -3.025686      1.934345      7.912100
  N      -2.401942      3.000888      7.099513
  C      -0.930620      2.892752      6.971919
  C      -0.542925      1.708915      6.085178
  C      -2.772774      4.353799      7.585591
  C      -2.847851      5.300191      6.403992
  N      -3.584052      4.632514      5.324146
  H       0.399658      1.931923      5.564876
  H      -0.391124      0.795817      6.677791
  H      -0.590697      3.823761      6.501758
  H      -0.444345      2.822819      7.960668
  H      -3.363782      6.229874      6.675797
  H      -1.846980      5.565538      6.028652
  H      -3.762322      4.297146      8.053401
  H      -2.056757      4.697154      8.352047
  H      -4.981981      1.002166      8.026240
  H      -5.044206      2.760280      8.096409
  H      -2.576958      0.975859      7.620834
  H      -2.833720      2.082578      8.988250
  C      -1.999231      0.301847      4.690127
  N      -3.243709      0.315718      4.244910
  C      -3.886312     -0.671711      3.554039
  O      -4.724113     -0.352239      2.670759
  C      -3.637673     -2.097805      3.867494
  C      -3.859993     -3.062104      2.872691
  C      -3.632094     -4.407817      3.149576
  C      -3.203081     -4.812427      4.415666
  C      -3.005422     -3.847247      5.402350
  Br     -2.449214     -4.382040      7.140279
  C      -3.213715     -2.494989      5.144714
  C      -4.681903      5.250915      4.805308
  N      -5.229160      6.313529      5.312718
  C      -6.358480      6.782578      4.598392
  O      -6.578015      6.533849      3.402650
  C      -7.282942      7.628608      5.414396
  C      -8.393344      8.215156      4.789328
  C      -9.275763      9.000851      5.530744
  C      -9.077217      9.198112      6.905315
  C      -7.981506      8.590877      7.518202
  Br     -7.730640      8.802080      9.407423
  C      -7.075125      7.819140      6.793885
  C      -6.014132      2.087548      5.714714
  N      -7.021565      2.386391      6.465758
  C      -8.231219      2.589807      5.755219
  O      -8.575116      1.908685      4.787672
  C      -9.025998      3.743479      6.259433
  C      -8.798794      4.313288      7.525951
  C      -9.548089      5.413534      7.937456
  C     -10.508094      5.968076      7.089142
  C     -10.712490      5.399563      5.825312
  Br    -11.995614      6.178937      4.650983
  C      -9.995236      4.288454      5.402348
  H      -1.304033     -0.546650      4.603673
  H      -4.201309     -2.742190      1.889897
  H      -3.790739     -5.158954      2.376701
  H      -3.032052     -5.866769      4.634846
  H      -3.090086     -1.763248      5.940314
  H      -5.127110      4.759537      3.926565
  H      -8.547913      8.043047      3.721085
  H     -10.136564      9.461027      5.044589
  H      -9.768492      9.808161      7.491714
  H      -6.215990      7.360471      7.278379
  H      -6.130127      1.985429      4.623223
  H      -8.042856      3.881245      8.179723
  H      -9.380934      5.857605      8.923329
  H     -11.086431      6.835369      7.401931
  H     -10.157112      3.842219      4.418022
  N      -3.731818      2.772885      3.127308
  N      -4.528884      2.182008      2.124959
  H      -5.457770      2.607136      2.128093
  H      -4.637744      1.074817      2.315145
  H      -4.131509      2.347311      1.203811
76
Coordinates from ORCA-job orca E -13839.425543024190
  N      -1.635785      1.501625      5.135286
  Mo     -3.354741      2.662617      4.876680
  N      -4.750935      1.974387      6.153393
  C      -4.540134      1.882106      7.601470
  C      -3.043812      1.899779      7.897400
  N      -2.416738      2.980455      7.100217
  C      -0.944805      2.881024      6.984859
  C      -0.544165      1.714386      6.080179
  C      -2.795638      4.327282      7.596036
  C      -2.848208      5.289374      6.422085
  N      -3.577394      4.640169      5.324755
  H       0.395984      1.955364      5.564669
  H      -0.383264      0.793638      6.660778
  H      -0.604938      3.822652      6.533685
  H      -0.467465      2.797450      7.978921
  H      -3.358121      6.221445      6.696437
  H      -1.841129      5.550602      6.062304
  H      -3.792357      4.263851      8.043895
  H      -2.095214      4.659392      8.381503
  H      -4.997130      0.952778      7.978542
  H      -5.068064      2.710845      8.097053
  H      -2.591114      0.945322      7.595493
  H      -2.853794      2.034304      8.978502
  C      -1.988358      0.305731      4.679582
  N      -3.233210      0.305674      4.240460
  C      -3.865506     -0.685679      3.551569
  O      -4.703297     -0.370795      2.662252
  C      -3.609590     -2.109126      3.867915
  C      -3.833675     -3.074720      2.879254
  C      -3.596870     -4.417936      3.160169
  C      -3.155661     -4.819091      4.424198
  C      -2.954909     -3.852871      5.404852
  Br     -2.380943     -4.383124      7.140705
  C      -3.173247     -2.502900      5.143032
  C      -4.658825      5.281124      4.796556
  N      -5.198122      6.340455      5.312728
  C      -6.307380      6.836656      4.585596
  O      -6.502250      6.612613      3.384212
  C      -7.247516      7.667450      5.401914
  C      -8.362428      8.247144      4.776561
  C      -9.261661      9.014771      5.519381
  C      -9.073966      9.203217      6.894391
  C      -7.971511      8.606737      7.505455
  Br     -7.733778      8.807564      9.394678
  C      -7.050571      7.850097      6.781332
  C      -6.034335      2.115859      5.699389
  N      -7.039240      2.406785      6.464955
  C      -8.255543      2.604364      5.763071
  O      -8.606455      1.916625      4.799267
  C      -9.049264      3.754137      6.272276
  C      -8.808302      4.335001      7.533946
  C      -9.555813      5.434604      7.949853
  C     -10.526728      5.978439      7.109862
  C     -10.747329      5.395781      5.851648
  Br    -12.048287      6.157654      4.688945
  C     -10.034260      4.282757      5.425423
  H      -1.279721     -0.532445      4.596868
  H      -4.182891     -2.757403      1.897623
  H      -3.757456     -5.170257      2.392090
  H      -2.977132     -5.871737      4.646502
  H      -3.047137     -1.770238      5.934750
  H      -5.089304      4.811958      3.900731
  H      -8.509014      8.081765      3.707791
  H     -10.128086      9.466513      5.034594
  H      -9.780325      9.795887      7.482996
  H      -6.188211      7.396755      7.266337
  H      -6.155150      2.035286      4.606262
  H      -8.042522      3.913421      8.180761
  H      -9.377000      5.888660      8.931969
  H     -11.100734      6.848978      7.425191
  H     -10.213144      3.821532      4.446527
  N      -3.771961      2.749213      3.129176
  N      -4.586415      2.152263      2.120980
  H      -5.564083      2.559491      2.136238
  H      -4.654119      1.016349      2.327855
  H      -4.206070      2.350714      1.171292
76
Coordinates from ORCA-job orca E -13839.416417297954
  N      -1.634888      1.506263      5.131718
  Mo     -3.366159      2.659868      4.883220
  N      -4.757855      1.970342      6.161404
  C      -4.541081      1.871697      7.617119
  C      -3.045570      1.888571      7.905527
  N      -2.421729      2.977116      7.111000
  C      -0.947974      2.886495      6.985947
  C      -0.540799      1.722905      6.071267
  C      -2.812021      4.324860      7.614275
  C      -2.868511      5.290793      6.445302
  N      -3.589735      4.635601      5.344300
  H       0.397715      1.972840      5.548147
  H      -0.371294      0.796745      6.647456
  H      -0.615840      3.837530      6.537793
  H      -0.467823      2.801404      7.977460
  H      -3.389108      6.218411      6.729013
  H      -1.860611      5.564039      6.085145
  H      -3.812590      4.251330      8.064672
  H      -2.114667      4.664762      8.401834
  H      -4.991916      0.936356      7.995467
  H      -5.069306      2.702459      8.127184
  H      -2.590174      0.933451      7.593605
  H      -2.853826      2.017918      8.989350
  C      -1.982132      0.308595      4.679262
  N      -3.230843      0.300321      4.240997
  C      -3.862287     -0.697150      3.551359
  O      -4.719182     -0.387318      2.682546
  C      -3.593793     -2.121080      3.857478
  C      -3.841847     -3.091095      2.866571
  C      -3.601642     -4.436538      3.137227
  C      -3.131603     -4.834818      4.393109
  C      -2.904977     -3.863641      5.375606
  Br     -2.290148     -4.389989      7.098028
  C      -3.128839     -2.511858      5.124783
  C      -4.678389      5.261580      4.814154
  N      -5.226485      6.323897      5.311120
  C      -6.373539      6.774648      4.638206
  O      -6.637975      6.471590      3.513570
  C      -7.277363      7.641617      5.429918
  C      -8.449410      8.153636      4.849892
  C      -9.314928      8.956482      5.576092
  C      -9.036036      9.248532      6.888969
  C      -7.876283      8.719445      7.453701
  Br     -7.510940      9.069084      9.256791
  C      -6.989125      7.926925      6.746346
  C      -6.044119      2.107675      5.715803
  N      -7.050452      2.392843      6.486914
  C      -8.246545      2.617108      5.766699
  O      -8.547292      1.995510      4.800727
  C      -9.055211      3.756134      6.254539
  C      -8.870788      4.279866      7.519510
  C      -9.614339      5.386650      7.913680
  C     -10.522977      5.997236      7.048961
  C     -10.692288      5.466853      5.788634
  Br    -11.906857      6.319232      4.590476
  C      -9.986119      4.344515      5.383457
  H      -1.270335     -0.526214      4.594833
  H      -4.216816     -2.775755      1.892097
  H      -3.783559     -5.193361      2.368104
  H      -2.950313     -5.888614      4.607929
  H      -2.983312     -1.777542      5.919842
  H      -5.107033      4.773210      3.933314
  H      -8.666224      7.907349      3.830382
  H     -10.225231      9.356410      5.127327
  H      -9.712704      9.871557      7.464242
  H      -6.082378      7.526097      7.195814
  H      -6.161572      2.032062      4.610153
  H      -8.147831      3.813595      8.186039
  H      -9.477578      5.798174      8.895804
  H     -11.083456      6.883416      7.346855
  H     -10.121092      3.929824      4.402875
  N      -3.793324      2.756649      3.142862
  N      -4.596471      2.154790      2.157915
  H      -5.556919      2.538077      2.208177
  H      -4.661358      1.039200      2.339901
  H      -4.230243      2.355379      1.198304
76
Coordinates from ORCA-job orca E -13839.424589726159
  N      -1.625560      1.516162      5.123873
  Mo     -3.379317      2.656360      4.888900
  N      -4.741469      1.950925      6.182489
  C      -4.519922      1.863575      7.628373
  C      -3.026235      1.898955      7.898891
  N      -2.424944      2.983143      7.096378
  C      -0.949331      2.907674      6.961810
  C      -0.529377      1.745605      6.049252
  C      -2.832087      4.328197      7.594276
  C      -2.899322      5.277323      6.431040
  N      -3.614972      4.616244      5.336040
  H       0.402469      2.008328      5.519015
  H      -0.341052      0.822264      6.620193
  H      -0.629248      3.855915      6.509200
  H      -0.461824      2.829548      7.944343
  H      -3.427253      6.201750      6.714024
  H      -1.898946      5.554193      6.067532
  H      -3.830946      4.254262      8.043287
  H      -2.142806      4.684144      8.368489
  H      -4.954378      0.931724      8.012473
  H      -5.060988      2.683649      8.134349
  H      -2.561670      0.950311      7.592369
  H      -2.837301      2.036901      8.974219
  C      -1.976242      0.315006      4.675024
  N      -3.237691      0.297348      4.249872
  C      -3.860920     -0.712825      3.573072
  O      -4.718899     -0.425054      2.712970
  C      -3.594972     -2.130579      3.873205
  C      -3.862879     -3.103948      2.882607
  C      -3.625814     -4.442131      3.151182
  C      -3.137373     -4.831322      4.405289
  C      -2.890279     -3.857440      5.389311
  Br     -2.250366     -4.370581      7.108380
  C      -3.112179     -2.513130      5.140620
  C      -4.703308      5.254530      4.818069
  N      -5.246417      6.312388      5.338403
  C      -6.362959      6.815185      4.631631
  O      -6.579442      6.599204      3.437016
  C      -7.273071      7.664901      5.438530
  C      -8.372582      8.265313      4.804810
  C      -9.236231      9.065852      5.532722
  C      -9.030838      9.263044      6.903875
  C      -7.944520      8.642581      7.525552
  Br     -7.682573      8.856345      9.407376
  C      -7.058149      7.854139      6.814716
  C      -6.026058      2.078133      5.731801
  N      -7.037122      2.367378      6.471459
  C      -8.242872      2.569614      5.749569
  O      -8.573331      1.886476      4.772242
  C      -9.043696      3.733444      6.244247
  C      -8.844517      4.290354      7.517984
  C      -9.587387      5.407775      7.915900
  C     -10.508706      5.998590      7.044290
  C     -10.688008      5.442449      5.774442
  Br    -11.912041      6.275869      4.567194
  C      -9.982996      4.308162      5.368215
  H      -1.263147     -0.519281      4.586651
  H      -4.250356     -2.795523      1.909626
  H      -3.823969     -5.201174      2.381234
  H      -2.957946     -5.879689      4.617496
  H      -2.951808     -1.773401      5.934306
  H      -5.134790      4.786088      3.919648
  H      -8.529721      8.094947      3.738131
  H     -10.088363      9.538647      5.039718
  H      -9.707243      9.884343      7.479077
  H      -6.207315      7.383502      7.305308
  H      -6.143202      1.986024      4.647894
  H      -8.114301      3.834172      8.189086
  H      -9.441183      5.840413      8.906190
  H     -11.071748      6.888862      7.343005
  H     -10.124346      3.873321      4.381960
  N      -3.824160      2.756568      3.141929
  N      -4.632790      2.150618      2.167799
  H      -5.576476      2.525114      2.219278
  H      -4.700601      1.051418      2.352198
  H      -4.253885      2.333353      1.223179
76
Coordinates from ORCA-job orca E -13839.422736397995
  N      -1.640989      1.508006      5.117843
  Mo     -3.353786      2.670491      4.858461
  N      -4.760163      1.982676      6.128239
  C      -4.558750      1.878082      7.578688
  C      -3.062935      1.896086      7.881221
  N      -2.429244      2.981836      7.092255
  C      -0.955977      2.883062      6.982291
  C      -0.550594      1.719935      6.069205
  C      -2.813246      4.325205      7.593675
  C      -2.853066      5.295677      6.418731
  N      -3.571012      4.646421      5.305603
  H       0.390561      1.966139      5.555810
  H      -0.389556      0.797839      6.645636
  H      -0.612469      3.827991      6.538848
  H      -0.483885      2.792911      7.979927
  H      -3.366931      6.224174      6.691745
  H      -1.838276      5.561683      6.068825
  H      -3.817924      4.253337      8.033209
  H      -2.117632      4.657613      8.395548
  H      -5.021262      0.942598      7.947148
  H      -5.087211      2.701871      8.076516
  H      -2.610601      0.944627      7.574502
  H      -2.876980      2.026096      8.964140
  C      -1.989838      0.310583      4.666354
  N      -3.230347      0.308117      4.222298
  C      -3.860109     -0.685248      3.531747
  O      -4.706173     -0.367912      2.629355
  C      -3.597781     -2.115117      3.872610
  C      -3.800926     -3.086910      2.894180
  C      -3.566483     -4.437007      3.192028
  C      -3.151835     -4.838108      4.462750
  C      -2.975002     -3.866229      5.432440
  Br     -2.440876     -4.395679      7.181180
  C      -3.188527     -2.508955      5.153362
  C      -4.643910      5.289438      4.761367
  N      -5.186934      6.347388      5.289780
  C      -6.275623      6.864895      4.535291
  O      -6.423103      6.680886      3.299553
  C      -7.237426      7.674646      5.359036
  C      -8.327417      8.281209      4.719819
  C      -9.244071      9.029554      5.467620
  C      -9.098920      9.171040      6.861655
  C      -8.021173      8.548996      7.487566
  Br     -7.838814      8.691028      9.399483
  C      -7.082738      7.811542      6.758406
  C      -6.042266      2.130094      5.676971
  N      -7.042255      2.416036      6.463211
  C      -8.256002      2.637136      5.773787
  O      -8.612718      1.974609      4.799114
  C      -9.044364      3.768882      6.311797
  C      -8.800980      4.301517      7.584983
  C      -9.545171      5.382355      8.030004
  C     -10.513971      5.955893      7.209181
  C     -10.734955      5.423583      5.939185
  Br    -12.034526      6.227382      4.801930
  C     -10.024911      4.331198      5.482915
  H      -1.285996     -0.531158      4.590002
  H      -4.131886     -2.771403      1.906724
  H      -3.709907     -5.191707      2.431496
  H      -2.977327     -5.896500      4.698758
  H      -3.083960     -1.775239      5.938783
  H      -5.067367      4.827286      3.849436
  H      -8.440707      8.153430      3.636187
  H     -10.089739      9.502722      4.971097
  H      -9.819021      9.750420      7.451638
  H      -6.239158      7.338368      7.253064
  H      -6.166375      2.066024      4.572613
  H      -8.037864      3.854966      8.216616
  H      -9.366755      5.797639      9.021945
  H     -11.085020      6.810252      7.546961
  H     -10.203901      3.909837      4.493284
  N      -3.761597      2.768141      3.115228
  N      -4.559859      2.167947      2.107094
  H      -5.523099      2.568439      2.120480
  H      -4.626586      1.034841      2.295492
  H      -4.190068      2.367046      1.180184
76
Coordinates from ORCA-job orca E -13839.420796715312
  N      -1.638848      1.491974      5.160861
  Mo     -3.345688      2.665105      4.882768
  N      -4.770681      2.005034      6.153789
  C      -4.568686      1.911984      7.591842
  C      -3.072743      1.914684      7.902747
  N      -2.428518      2.978909      7.109913
  C      -0.956290      2.868621      7.015149
  C      -0.554608      1.704706      6.119020
  C      -2.804555      4.326394      7.590153
  C      -2.838825      5.284896      6.413906
  N      -3.559984      4.640999      5.312045
  H       0.389155      1.943343      5.614538
  H      -0.399917      0.790397      6.701145
  H      -0.603081      3.801375      6.570279
  H      -0.490088      2.782046      8.013776
  H      -3.346736      6.217567      6.680089
  H      -1.827704      5.537681      6.065484
  H      -3.806987      4.273539      8.020196
  H      -2.111338      4.653927      8.384146
  H      -5.038243      0.994874      7.963183
  H      -5.089732      2.735290      8.075629
  H      -2.628837      0.960321      7.612341
  H      -2.889923      2.051879      8.979133
  C      -1.994256      0.292710      4.710819
  N      -3.230920      0.296640      4.255807
  C      -3.852018     -0.692814      3.557173
  O      -4.656814     -0.372943      2.648017
  C      -3.595796     -2.117556      3.854304
  C      -3.777525     -3.062890      2.848052
  C      -3.538229     -4.406996      3.106904
  C      -3.139099     -4.828676      4.366765
  C      -2.982323     -3.883528      5.364578
  Br     -2.466843     -4.443064      7.093798
  C      -3.201577     -2.532005      5.125161
  C      -4.633024      5.285763      4.767153
  N      -5.173683      6.349346      5.257259
  C      -6.299140      6.823240      4.558986
  O      -6.529077      6.552766      3.405532
  C      -7.235359      7.658166      5.370546
  C      -8.399597      8.176722      4.781064
  C      -9.300633      8.939091      5.528468
  C      -9.062051      9.186252      6.871644
  C      -7.909570      8.653656      7.445774
  Br     -7.600969      8.937793      9.289156
  C      -6.987041      7.900945      6.717039
  C      -6.049319      2.148262      5.698958
  N      -7.053035      2.435512      6.449498
  C      -8.280583      2.628711      5.760598
  O      -8.649450      1.930899      4.790433
  C      -9.074463      3.773262      6.295256
  C      -8.804201      4.369306      7.558233
  C      -9.548614      5.467157      7.993568
  C     -10.545828      5.994614      7.171993
  C     -10.796032      5.396459      5.914094
  Br    -12.131505      6.138117      4.777358
  C     -10.085561      4.286611      5.469502
  H      -1.293331     -0.552948      4.645198
  H      -4.093633     -2.729801      1.869849
  H      -3.663980     -5.142564      2.324925
  H      -2.959261     -5.882281      4.572024
  H      -3.109554     -1.817093      5.929681
  H      -5.056365      4.805508      3.892840
  H      -8.586454      7.964798      3.738647
  H     -10.206673      9.340586      5.072892
  H      -9.768493      9.776015      7.464051
  H      -6.087312      7.494446      7.175097
  H      -6.162618      2.071476      4.613009
  H      -8.016993      3.960952      8.189314
  H      -9.345815      5.934725      8.976658
  H     -11.115407      6.864507      7.499554
  H     -10.287469      3.814599      4.491037
  N      -3.755367      2.745615      3.144129
  N      -4.541266      2.139189      2.133308
  H      -5.507467      2.551718      2.133459
  H      -4.603903      1.006732      2.327158
  H      -4.159910      2.329298      1.217650
76
Coordinates from ORCA-job orca E -13839.423198781358
  N      -1.628698      1.498862      5.141230
  Mo     -3.364519      2.659152      4.900689
  N      -4.746953      1.979961      6.186993
  C      -4.517155      1.882740      7.634580
  C      -3.022173      1.898383      7.907380
  N      -2.408300      2.976200      7.105839
  C      -0.936403      2.880492      6.978879
  C      -0.531643      1.717442      6.069945
  C      -2.796731      4.326198      7.596302
  C      -2.859633      5.278768      6.432232
  N      -3.582547      4.629407      5.343893
  H       0.399358      1.969182      5.542605
  H      -0.352341      0.794373      6.643032
  H      -0.604412      3.823857      6.528862
  H      -0.452789      2.795678      7.963661
  H      -3.376441      6.208414      6.710982
  H      -1.862076      5.542669      6.069825
  H      -3.789893      4.263344      8.043984
  H      -2.103098      4.668795      8.367218
  H      -4.960607      0.954355      8.014992
  H      -5.046853      2.711339      8.147691
  H      -2.568609      0.943217      7.597640
  H      -2.825515      2.030415      8.983574
  C      -1.985018      0.299327      4.693965
  N      -3.243132      0.291132      4.261699
  C      -3.872584     -0.706122      3.578965
  O      -4.716393     -0.405171      2.716486
  C      -3.609174     -2.123306      3.862761
  C      -3.867236     -3.088159      2.859211
  C      -3.622719     -4.423656      3.117818
  C      -3.136048     -4.819969      4.374086
  C      -2.899057     -3.853953      5.370627
  Br     -2.261656     -4.376583      7.089198
  C      -3.129257     -2.512409      5.132010
  C      -4.664682      5.272627      4.820440
  N      -5.205293      6.334323      5.326185
  C      -6.322901      6.824938      4.616712
  O      -6.536403      6.591374      3.432321
  C      -7.254059      7.663919      5.417923
  C      -8.382352      8.218355      4.787956
  C      -9.276582      8.995518      5.514320
  C      -9.069495      9.220238      6.878972
  C      -7.951915      8.648881      7.495853
  Br     -7.687703      8.903126      9.369869
  C      -7.036748      7.881739      6.787085
  C      -6.032681      2.118807      5.739661
  N      -7.040583      2.404505      6.484022
  C      -8.236583      2.616632      5.756028
  O      -8.541929      1.967695      4.783517
  C      -9.052781      3.763409      6.257215
  C      -8.852587      4.320072      7.526862
  C      -9.609858      5.423458      7.931752
  C     -10.551057      5.996125      7.071612
  C     -10.733000      5.438385      5.806200
  Br    -11.989049      6.241163      4.615669
  C     -10.009497      4.321746      5.391380
  H      -1.281232     -0.542873      4.611989
  H      -4.251466     -2.772621      1.885434
  H      -3.811807     -5.177845      2.339026
  H      -2.949504     -5.865674      4.578678
  H      -2.974789     -1.778466      5.935277
  H      -5.095181      4.797297      3.931990
  H      -8.541151      8.025128      3.727183
  H     -10.154087      9.428409      5.026151
  H      -9.770453      9.822405      7.453840
  H      -6.163535      7.446531      7.274557
  H      -6.150324      2.041227      4.652530
  H      -8.108311      3.878117      8.189924
  H      -9.460972      5.857807      8.918377
  H     -11.128654      6.872572      7.377813
  H     -10.155639      3.883718      4.408379
  N      -3.816084      2.743062      3.149870
  N      -4.628820      2.126041      2.160550
  H      -5.572314      2.501976      2.201886
  H      -4.709466      1.013097      2.357738
  H      -4.246430      2.311236      1.184504
76
Coordinates from ORCA-job orca E -13839.422102533359
  N      -1.648029      1.503264      5.105827
  Mo     -3.384002      2.660979      4.856737
  N      -4.774988      1.951302      6.125936
  C      -4.569990      1.829221      7.589173
  C      -3.080347      1.860164      7.880795
  N      -2.456216      2.962570      7.096750
  C      -0.979128      2.880924      6.980450
  C      -0.558463      1.723621      6.050171
  C      -2.863553      4.307805      7.610580
  C      -2.907117      5.278748      6.441175
  N      -3.615348      4.625768      5.315635
  H       0.384080      1.989635      5.528437
  H      -0.382655      0.791599      6.617525
  H      -0.642435      3.842481      6.545126
  H      -0.508026      2.786814      7.975434
  H      -3.437194      6.202725      6.726928
  H      -1.886103      5.563659      6.097920
  H      -3.878810      4.218584      8.050814
  H      -2.177093      4.655090      8.415736
  H      -5.021250      0.877231      7.954606
  H      -5.107850      2.652933      8.116093
  H      -2.616801      0.910765      7.557585
  H      -2.895922      1.979393      8.968757
  C      -1.989037      0.310475      4.647141
  N      -3.237377      0.299559      4.198677
  C      -3.839817     -0.707969      3.499235
  O      -4.670917     -0.414348      2.592834
  C      -3.570239     -2.127595      3.843321
  C      -3.757893     -3.124844      2.865368
  C      -3.514734     -4.463260      3.181774
  C      -3.103184     -4.828948      4.468794
  C      -2.938841     -3.831192      5.437303
  Br     -2.406722     -4.311978      7.200279
  C      -3.165608     -2.486278      5.140639
  C      -4.693579      5.259933      4.773409
  N      -5.244049      6.318050      5.300011
  C      -6.339434      6.836786      4.561983
  O      -6.510591      6.653440      3.333521
  C      -7.264864      7.668433      5.371306
  C      -8.360273      8.266230      4.734983
  C      -9.233489      9.049268      5.463837
  C      -9.038902      9.236737      6.837177
  C      -7.955623      8.620210      7.460526
  Br     -7.703196      8.827849      9.342025
  C      -7.063048      7.845713      6.750526
  C      -6.058181      2.096682      5.679659
  N      -7.062774      2.375181      6.468195
  C      -8.276230      2.608124      5.776067
  O      -8.639127      1.949584      4.798754
  C      -9.054283      3.758097      6.316055
  C      -8.797260      4.292800      7.581783
  C      -9.520069      5.398511      8.026088
  C     -10.481141      5.996947      7.208860
  C     -10.718185      5.462637      5.946461
  Br    -12.002180      6.304426      4.813224
  C     -10.031371      4.342183      5.492174
  H      -1.282933     -0.529459      4.568613
  H      -4.087225     -2.834965      1.866340
  H      -3.648031     -5.241521      2.424456
  H      -2.920315     -5.877362      4.718891
  H      -3.071054     -1.730354      5.922273
  H      -5.106590      4.785486      3.847010
  H      -8.507515      8.105970      3.665651
  H     -10.083570      9.518803      4.971171
  H      -9.721475      9.847084      7.411195
  H      -6.213609      7.378820      7.240585
  H      -6.170140      2.039830      4.566177
  H      -8.038441      3.831310      8.211904
  H      -9.328999      5.815116      9.010598
  H     -11.031250      6.876191      7.546797
  H     -10.219873      3.922821      4.510390
  N      -3.787509      2.783066      3.123851
  N      -4.549812      2.194825      2.136507
  H      -5.522448      2.586622      2.161182
  H      -4.583880      1.061552      2.299779
  H      -4.164136      2.421995      1.222553
76
Coordinates from ORCA-job orca E -13839.422909395840
  N      -1.644609      1.509052      5.129747
  Mo     -3.356312      2.675541      4.871816
  N      -4.763590      2.011175      6.150147
  C      -4.557799      1.909851      7.586029
  C      -3.061491      1.917862      7.882328
  N      -2.424183      2.989800      7.090243
  C      -0.951687      2.882970      6.984221
  C      -0.549146      1.718920      6.073295
  C      -2.803898      4.335971      7.582040
  C      -2.841976      5.297158      6.409311
  N      -3.560493      4.647849      5.308382
  H       0.387908      1.963108      5.556802
  H      -0.384023      0.797580      6.647851
  H      -0.605089      3.822539      6.542233
  H      -0.480608      2.790881      7.979368
  H      -3.353151      6.228327      6.678222
  H      -1.831047      5.555029      6.058491
  H      -3.805995      4.273495      8.016247
  H      -2.111923      4.667798      8.376158
  H      -5.023062      0.990121      7.954540
  H      -5.081420      2.727587      8.073129
  H      -2.616096      0.965688      7.583582
  H      -2.873572      2.051721      8.958029
  C      -1.997885      0.307081      4.683101
  N      -3.241645      0.299558      4.240078
  C      -3.871139     -0.696802      3.547769
  O      -4.728774     -0.384540      2.639850
  C      -3.595671     -2.131261      3.876722
  C      -3.789512     -3.089981      2.884995
  C      -3.545372     -4.443839      3.168934
  C      -3.130247     -4.862847      4.439444
  C      -2.961345     -3.904087      5.423579
  Br     -2.426079     -4.457920      7.171725
  C      -3.184223     -2.542696      5.158053
  C      -4.627703      5.300560      4.769840
  N      -5.159107      6.365158      5.291669
  C      -6.254121      6.881853      4.558263
  O      -6.424618      6.682271      3.348722
  C      -7.211322      7.687784      5.385401
  C      -8.330031      8.261269      4.767846
  C      -9.249656      8.994971      5.524277
  C      -9.077255      9.156243      6.904636
  C      -7.969421      8.569956      7.508820
  Br     -7.751941      8.737502      9.404491
  C      -7.027900      7.846739      6.770471
  C      -6.047645      2.157489      5.695899
  N      -7.049626      2.444063      6.461561
  C      -8.265563      2.642209      5.772060
  O      -8.623272      1.944769      4.805032
  C      -9.064535      3.776087      6.292275
  C      -8.821594      4.340991      7.552098
  C      -9.578303      5.420978      7.979960
  C     -10.558250      5.964484      7.152319
  C     -10.778138      5.401616      5.894513
  Br    -12.088837      6.168426      4.745031
  C     -10.057108      4.306395      5.457749
  H      -1.292555     -0.534773      4.611922
  H      -4.121490     -2.760547      1.897608
  H      -3.681964     -5.188054      2.397428
  H      -2.949066     -5.925002      4.664250
  H      -3.087227     -1.818995      5.953414
  H      -5.057415      4.840086      3.873417
  H      -8.464645      8.116178      3.695083
  H     -10.119614      9.439991      5.045629
  H      -9.800784      9.722349      7.501834
  H      -6.163199      7.397014      7.248457
  H      -6.176219      2.089676      4.613628
  H      -8.049705      3.917930      8.189547
  H      -9.400435      5.860043      8.962081
  H     -11.137260      6.820978      7.476085
  H     -10.235021      3.860486      4.478707
  N      -3.782474      2.756395      3.118690
  N      -4.583249      2.141517      2.097380
  H      -5.521181      2.538547      2.107495
  H      -4.674059      1.013939      2.283449
  H      -4.209606      2.330285      1.160603
76
Coordinates from ORCA-job orca E -13839.421444648560
  N      -1.605338      1.496325      5.157037
  Mo     -3.327330      2.670966      4.908390
  N      -4.729094      1.990969      6.178305
  C      -4.511928      1.888707      7.620316
  C      -3.012282      1.896007      7.911113
  N      -2.388965      2.975130      7.118309
  C      -0.917935      2.873721      6.999117
  C      -0.511677      1.714365      6.091221
  C      -2.776162      4.320842      7.610238
  C      -2.824977      5.284273      6.447327
  N      -3.543258      4.642552      5.343714
  H       0.417161      1.966040      5.569626
  H      -0.334793      0.795401      6.664174
  H      -0.579892      3.812862      6.555366
  H      -0.440422      2.782356      7.988528
  H      -3.337800      6.212112      6.727701
  H      -1.824212      5.549448      6.093517
  H      -3.768955      4.256685      8.047773
  H      -2.086701      4.655832      8.392552
  H      -4.963472      0.962453      7.991064
  H      -5.039016      2.710182      8.124133
  H      -2.563208      0.941470      7.603272
  H      -2.821453      2.025472      8.990035
  C      -1.966650      0.299358      4.707027
  N      -3.214721      0.301588      4.264606
  C      -3.837233     -0.686360      3.574121
  O      -4.646590     -0.367523      2.704805
  C      -3.618961     -2.105315      3.853315
  C      -3.853532     -3.053234      2.841326
  C      -3.650260     -4.392434      3.084713
  C      -3.233098     -4.807261      4.334140
  C      -3.022654     -3.858875      5.339675
  Br     -2.476758     -4.409413      7.054387
  C      -3.208648     -2.512766      5.116630
  C      -4.615991      5.293577      4.802909
  N      -5.161938      6.354186      5.293101
  C      -6.268743      6.826353      4.556563
  O      -6.443704      6.579179      3.378579
  C      -7.250234      7.648624      5.336474
  C      -8.380525      8.170433      4.674787
  C      -9.326698      8.930327      5.379604
  C      -9.168135      9.169823      6.752510
  C      -8.050112      8.631600      7.401556
  Br     -7.854492      8.903011      9.289842
  C      -7.082381      7.882063      6.714648
  C      -6.009944      2.144340      5.733597
  N      -7.009513      2.429453      6.488531
  C      -8.220077      2.651999      5.781679
  O      -8.544862      2.024851      4.792381
  C      -9.032791      3.777407      6.327635
  C      -8.810019      4.309614      7.611673
  C      -9.570502      5.390717      8.058116
  C     -10.537273      5.964855      7.228205
  C     -10.739035      5.432471      5.948385
  Br    -12.031262      6.238966      4.800109
  C     -10.011636      4.340436      5.491930
  H      -1.268561     -0.547813      4.631490
  H      -4.183503     -2.724134      1.871384
  H      -3.818464     -5.131417      2.298076
  H      -3.079565     -5.856861      4.526618
  H      -3.075273     -1.792665      5.925839
  H      -5.032761      4.819671      3.916792
  H      -8.501995      7.967160      3.607962
  H     -10.204682      9.336141      4.865452
  H      -9.910398      9.758305      7.311817
  H      -6.209280      7.472670      7.229651
  H      -6.132679      2.077131      4.644894
  H      -8.047730      3.863476      8.250445
  H      -9.405899      5.806144      9.056949
  H     -11.121542      6.818714      7.565939
  H     -10.174347      3.921028      4.496333
  N      -3.772065      2.756974      3.160511
  N      -4.586729      2.142026      2.163186
  H      -5.572814      2.517588      2.181474
  H      -4.646243      1.037550      2.367466
  H      -4.203058      2.324644      1.223436
76
Coordinates from ORCA-job orca E -13839.423496809233
  N      -1.648953      1.495931      5.134871
  Mo     -3.380016      2.655496      4.890255
  N      -4.780206      1.964415      6.153655
  C      -4.565619      1.832790      7.616602
  C      -3.075384      1.853791      7.904229
  N      -2.452033      2.954890      7.122165
  C      -0.975850      2.868090      7.009274
  C      -0.558599      1.714248      6.080198
  C      -2.852294      4.300042      7.632699
  C      -2.894949      5.271856      6.470084
  N      -3.601933      4.624041      5.349798
  H       0.379194      1.980597      5.559084
  H      -0.381922      0.783099      6.645322
  H      -0.635781      3.825027      6.577486
  H      -0.506235      2.768337      8.004445
  H      -3.419896      6.196425      6.755941
  H      -1.883121      5.550179      6.124569
  H      -3.861233      4.219287      8.068131
  H      -2.167936      4.641366      8.431687
  H      -5.013952      0.880889      7.975712
  H      -5.100880      2.655372      8.151366
  H      -2.616218      0.902951      7.577871
  H      -2.890162      1.967912      8.992430
  C      -1.991106      0.299383      4.675153
  N      -3.241011      0.287848      4.230738
  C      -3.856558     -0.707617      3.533605
  O      -4.711289     -0.401696      2.663663
  C      -3.572799     -2.128048      3.830978
  C      -3.806043     -3.094496      2.830756
  C      -3.539843     -4.431569      3.102612
  C      -3.054341     -4.826198      4.368350
  C      -2.843445     -3.858977      5.360751
  Br     -2.203211     -4.378475      7.093845
  C      -3.096030     -2.515950      5.108991
  C      -4.677334      5.262889      4.800564
  N      -5.226884      6.323971      5.301891
  C      -6.330825      6.819366      4.573482
  O      -6.525200      6.594673      3.387165
  C      -7.256738      7.669686      5.356767
  C      -8.376036      8.227934      4.720413
  C      -9.254704      9.023098      5.430716
  C      -9.039771      9.263044      6.782552
  C      -7.930937      8.689082      7.404052
  Br     -7.650487      8.970999      9.258349
  C      -7.033653      7.901797      6.713782
  C      -6.067645      2.112757      5.711796
  N      -7.074194      2.381476      6.483634
  C      -8.293927      2.597192      5.793141
  O      -8.651619      1.924852      4.825552
  C      -9.075575      3.763020      6.324938
  C      -8.814485      4.334368      7.591333
  C      -9.538317      5.457905      8.024953
  C     -10.506183      6.036150      7.197335
  C     -10.749356      5.462349      5.935360
  Br    -12.043653      6.271297      4.788824
  C     -10.059615      4.326273      5.492890
  H      -1.280863     -0.538219      4.596951
  H      -4.189434     -2.780793      1.848934
  H      -3.709270     -5.186818      2.326511
  H      -2.849561     -5.872959      4.583127
  H      -2.960297     -1.782302      5.910018
  H      -5.091438      4.785961      3.895333
  H      -8.538246      8.025718      3.667809
  H     -10.124663      9.459097      4.937838
  H      -9.726714      9.880618      7.343947
  H      -6.166142      7.465962      7.204806
  H      -6.181245      2.061441      4.603015
  H      -8.049509      3.887969      8.228054
  H      -9.341317      5.905039      9.009439
  H     -11.057051      6.929341      7.524324
  H     -10.252784      3.877542      4.511542
  N      -3.802449      2.758738      3.150548
  N      -4.589481      2.148105      2.153431
  H      -5.531078      2.530071      2.198157
  H      -4.665790      1.035468      2.335407
  H      -4.204142      2.337156      1.190101
76
Coordinates from ORCA-job orca E -13839.422298802128
  N      -1.672880      1.506947      5.109587
  Mo     -3.396917      2.664223      4.851944
  N      -4.793966      1.994771      6.134455
  C      -4.580910      1.890429      7.570286
  C      -3.087228      1.910294      7.856510
  N      -2.461530      2.983463      7.063226
  C      -0.987452      2.886669      6.953618
  C      -0.576800      1.726922      6.045680
  C      -2.852222      4.329090      7.550176
  C      -2.894894      5.282250      6.382018
  N      -3.605270      4.631918      5.284002
  H       0.358583      1.979858      5.523585
  H      -0.399465      0.808856      6.619988
  H      -0.647805      3.829107      6.511056
  H      -0.516130      2.799131      7.944175
  H      -3.414031      6.212021      6.648915
  H      -1.884470      5.542396      6.033211
  H      -3.857162      4.264775      7.983492
  H      -2.164885      4.666460      8.339690
  H      -5.033639      0.965930      7.940159
  H      -5.110796      2.705960      8.071056
  H      -2.633062      0.963123      7.553843
  H      -2.897173      2.046441      8.926741
  C      -2.015821      0.302977      4.668283
  N      -3.265534      0.278655      4.225542
  C      -3.875518     -0.742779      3.542265
  O      -4.729791     -0.467589      2.632559
  C      -3.572276     -2.162938      3.891249
  C      -3.758018     -3.155288      2.915052
  C      -3.481413     -4.495734      3.222970
  C      -3.038092     -4.867245      4.500754
  C      -2.877059     -3.874938      5.467877
  Br     -2.301383     -4.364374      7.220537
  C      -3.135807     -2.527680      5.179370
  C      -4.670048      5.287269      4.743319
  N      -5.197793      6.350861      5.279843
  C      -6.285005      6.906570      4.557740
  O      -6.450674      6.775487      3.319479
  C      -7.213060      7.694945      5.415887
  C      -8.313390      8.316676      4.821795
  C      -9.194538      9.047924      5.603377
  C      -9.001875      9.159792      6.986439
  C      -7.911359      8.523500      7.566256
  Br     -7.661584      8.627892      9.460938
  C      -7.010904      7.799475      6.803551
  C      -6.075469      2.144453      5.684950
  N      -7.071606      2.435962      6.446750
  C      -8.275312      2.658736      5.746096
  O      -8.613811      1.997967      4.770072
  C      -9.074453      3.792259      6.262492
  C      -8.847488      4.329053      7.523535
  C      -9.598133      5.413230      7.948774
  C     -10.557543      5.988135      7.117407
  C     -10.763747      5.452143      5.859023
  Br    -12.048132      6.258841      4.705945
  C     -10.047936      4.353567      5.423073
  H      -1.303915     -0.534077      4.601908
  H      -4.110817     -2.861602      1.922504
  H      -3.612639     -5.267770      2.465383
  H      -2.828793     -5.916898      4.744259
  H      -3.041435     -1.778281      5.961585
  H      -5.095124      4.829793      3.834118
  H      -8.460470      8.214153      3.745638
  H     -10.050058      9.533748      5.143662
  H      -9.692644      9.727704      7.601553
  H      -6.158322      7.313784      7.261210
  H      -6.204243      2.076716      4.604684
  H      -8.091078      3.883854      8.165178
  H      -9.431183      5.831491      8.930163
  H     -11.130240      6.850040      7.441203
  H     -10.213375      3.931146      4.444309
  N      -3.820890      2.751376      3.115194
  N      -4.590623      2.150950      2.119115
  H      -5.566013      2.529687      2.131212
  H      -4.627617      1.018863      2.290577
  H      -4.214109      2.379035      1.212031
76
Coordinates from ORCA-job orca E -13839.423777985747
  N      -1.611661      1.501402      5.138131
  Mo     -3.325919      2.685285      4.899788
  N      -4.740237      2.001899      6.158035
  C      -4.529857      1.870178      7.607600
  C      -3.029514      1.866747      7.905033
  N      -2.396049      2.962561      7.129335
  C      -0.924127      2.860684      7.015650
  C      -0.517677      1.708502      6.081408
  C      -2.785376      4.302971      7.646382
  C      -2.819341      5.290353      6.486000
  N      -3.529411      4.657013      5.352727
  H       0.415107      1.972445      5.560190
  H      -0.342388      0.773719      6.641974
  H      -0.577356      3.814253      6.588687
  H      -0.452715      2.748783      8.012215
  H      -3.334810      6.215507      6.776854
  H      -1.804436      5.570220      6.145867
  H      -3.790441      4.222257      8.078977
  H      -2.099445      4.633245      8.452717
  H      -4.991774      0.932032      7.961421
  H      -5.052322      2.687594      8.120369
  H      -2.586936      0.912643      7.581371
  H      -2.839755      1.977013      8.993186
  C      -1.974364      0.309015      4.682797
  N      -3.217320      0.315029      4.238824
  C      -3.840211     -0.672647      3.537893
  O      -4.670476     -0.351508      2.644040
  C      -3.605302     -2.104895      3.836770
  C      -3.811184     -3.052945      2.832649
  C      -3.603044     -4.404429      3.090315
  C      -3.212835     -4.830722      4.347163
  C      -3.031579     -3.882786      5.344259
  Br     -2.530139     -4.448352      7.073919
  C      -3.218411     -2.523810      5.106042
  C      -4.588432      5.316006      4.797223
  N      -5.135439      6.378597      5.299485
  C      -6.217121      6.870777      4.525058
  O      -6.349378      6.634625      3.319451
  C      -7.224428      7.683264      5.294338
  C      -8.342965      8.200704      4.612750
  C      -9.316351      8.942491      5.307462
  C      -9.195078      9.171277      6.690458
  C      -8.086103      8.641387      7.358995
  Br     -7.937818      8.901973      9.258011
  C      -7.092950      7.907882      6.682649
  C      -6.023929      2.161829      5.719887
  N      -7.026563      2.427519      6.515268
  C      -8.256710      2.634578      5.845061
  O      -8.630996      1.963488      4.877209
  C      -9.045015      3.764108      6.389593
  C      -8.765409      4.336656      7.639619
  C      -9.507105      5.419069      8.083497
  C     -10.512565      5.953861      7.283431
  C     -10.770745      5.380893      6.036466
  Br    -12.120221      6.131775      4.927019
  C     -10.061773      4.286927      5.582716
  H      -1.280523     -0.539639      4.605441
  H      -4.122526     -2.717602      1.856318
  H      -3.749472     -5.140434      2.308559
  H      -3.059489     -5.890616      4.551477
  H      -3.112088     -1.807790      5.910961
  H      -5.000066      4.853982      3.882758
  H      -8.436492      8.005537      3.539016
  H     -10.187124      9.341772      4.778670
  H      -9.960453      9.745611      7.241065
  H      -6.227898      7.502243      7.212409
  H      -6.148328      2.118615      4.619829
  H      -7.974405      3.919996      8.255529
  H      -9.298920      5.866906      9.056972
  H     -11.083917      6.808155      7.620777
  H     -10.269798      3.832823      4.611340
  N      -3.772001      2.786506      3.147012
  N      -4.586627      2.180307      2.139170
  H      -5.538199      2.576247      2.176939
  H      -4.670183      1.080042      2.326872
  H      -4.221353      2.340945      1.190753
76
Coordinates from ORCA-job orca E -13839.424246318002
  N      -1.634297      1.500939      5.149067
  Mo     -3.365237      2.658772      4.897020
  N      -4.769596      1.975782      6.160902
  C      -4.558253      1.852658      7.609448
  C      -3.066182      1.880472      7.896001
  N      -2.445701      2.970926      7.109778
  C      -0.968998      2.885068      7.001836
  C      -0.544490      1.730734      6.087795
  C      -2.850165      4.314670      7.602854
  C      -2.890355      5.272866      6.438846
  N      -3.592347      4.622648      5.329233
  H       0.388136      1.996242      5.568629
  H      -0.360180      0.811347      6.656788
  H      -0.631898      3.832053      6.566816
  H      -0.501311      2.793484      7.994032
  H      -3.416710      6.196853      6.714228
  H      -1.883411      5.543894      6.094823
  H      -3.856362      4.242295      8.029595
  H      -2.171869      4.657656      8.396376
  H      -5.002272      0.910341      7.967946
  H      -5.098797      2.664885      8.132041
  H      -2.603271      0.934341      7.580094
  H      -2.884308      2.004291      8.976342
  C      -1.978964      0.298655      4.697542
  N      -3.228515      0.283897      4.252959
  C      -3.844102     -0.712335      3.562811
  O      -4.681841     -0.401933      2.696785
  C      -3.576553     -2.131438      3.849469
  C      -3.818293     -3.087290      2.842185
  C      -3.569808     -4.424536      3.098080
  C      -3.093148     -4.830005      4.355560
  C      -2.873225     -3.873121      5.355936
  Br     -2.245113     -4.407729      7.079552
  C      -3.108480     -2.529895      5.120255
  C      -4.662721      5.270777      4.781646
  N      -5.207271      6.332689      5.278288
  C      -6.310108      6.828035      4.557079
  O      -6.494651      6.615556      3.376335
  C      -7.253251      7.660246      5.347815
  C      -8.375320      8.214338      4.709073
  C      -9.272039      8.992463      5.425012
  C      -9.073028      9.218085      6.784113
  C      -7.962945      8.648064      7.408994
  Br     -7.707559      8.907282      9.276355
  C      -7.046336      7.878327      6.712828
  C      -6.055708      2.129338      5.717011
  N      -7.057157      2.402540      6.473469
  C      -8.263924      2.637216      5.766840
  O      -8.594422      2.001232      4.772968
  C      -9.060774      3.785177      6.323035
  C      -8.832829      4.304733      7.617624
  C      -9.571891      5.409897      8.075184
  C     -10.520522      6.023175      7.244661
  C     -10.728883      5.504005      5.954127
  Br    -11.993330      6.365920      4.803920
  C     -10.025054      4.385197      5.488003
  H      -1.268756     -0.540409      4.628321
  H      -4.195482     -2.765253      1.866287
  H      -3.746841     -5.171007      2.315464
  H      -2.902303     -5.877611      4.557618
  H      -2.966929     -1.803438      5.926872
  H      -5.074927      4.798284      3.891679
  H      -8.524627      8.024027      3.649600
  H     -10.143117      9.425330      4.929255
  H      -9.774343      9.821283      7.350088
  H      -6.178331      7.445112      7.207471
  H      -6.173861      2.079417      4.618152
  H      -8.082934      3.829673      8.256731
  H      -9.402059      5.814685      9.081490
  H     -11.083588      6.901177      7.589834
  H     -10.189861      3.979853      4.485316
  N      -3.798775      2.740714      3.152531
  N      -4.588541      2.101962      2.152960
  H      -5.557437      2.457513      2.153115
  H      -4.645183      0.969746      2.355289
  H      -4.194731      2.309713      1.212024
76
Coordinates from ORCA-job orca E -13839.425802159030
  N      -1.659672      1.506065      5.110377
  Mo     -3.382370      2.672089      4.863280
  N      -4.787636      1.999918      6.132732
  C      -4.570353      1.866398      7.576042
  C      -3.077186      1.873360      7.866535
  N      -2.448655      2.961648      7.087756
  C      -0.975331      2.864147      6.980263
  C      -0.563965      1.716825      6.049238
  C      -2.839767      4.304280      7.590001
  C      -2.870258      5.278195      6.432058
  N      -3.572688      4.642252      5.311882
  H       0.366463      1.981911      5.525921
  H      -0.381179      0.786992      6.610461
  H      -0.631805      3.817553      6.555195
  H      -0.508505      2.756776      7.974757
  H      -3.389677      6.205301      6.708874
  H      -1.857294      5.544662      6.095544
  H      -3.846133      4.234817      8.013749
  H      -2.158636      4.630453      8.391477
  H      -5.023881      0.928978      7.928807
  H      -5.097456      2.680453      8.100380
  H      -2.626834      0.923561      7.545516
  H      -2.886114      1.989157      8.946549
  C      -2.006052      0.303891      4.663778
  N      -3.256596      0.284015      4.220924
  C      -3.863970     -0.730053      3.536322
  O      -4.712035     -0.443262      2.652244
  C      -3.577317     -2.147510      3.868524
  C      -3.759336     -3.132781      2.883585
  C      -3.493612     -4.469269      3.181537
  C      -3.065741     -4.844653      4.458510
  C      -2.909249     -3.859192      5.434227
  Br     -2.355850     -4.354580      7.184270
  C      -3.157006     -2.515859      5.155927
  C      -4.628478      5.304396      4.748672
  N      -5.167441      6.364697      5.267671
  C      -6.252430      6.898897      4.532967
  O      -6.408875      6.741436      3.316452
  C      -7.206207      7.686942      5.362611
  C      -8.328576      8.257509      4.750720
  C      -9.237113      8.987130      5.506413
  C      -9.048110      9.151118      6.878837
  C      -7.935292      8.567264      7.475378
  Br     -7.690670      8.745294      9.357276
  C      -7.009052      7.842585      6.740168
  C      -6.067540      2.164528      5.685511
  N      -7.059599      2.446603      6.448975
  C      -8.272422      2.670978      5.756748
  O      -8.615268      2.019445      4.774173
  C      -9.075725      3.799108      6.299290
  C      -8.825968      4.349214      7.567064
  C      -9.580234      5.431322      8.014315
  C     -10.567638      5.989034      7.200180
  C     -10.798528      5.437081      5.936550
  Br    -12.125424      6.213158      4.810615
  C     -10.077356      4.342496      5.478947
  H      -1.293640     -0.533610      4.598328
  H      -4.098815     -2.835042      1.892205
  H      -3.620329     -5.237222      2.417494
  H      -2.864468     -5.891396      4.694390
  H      -3.065978     -1.770380      5.943841
  H      -5.034161      4.846028      3.829856
  H      -8.471292      8.115663      3.682314
  H     -10.110268      9.431189      5.033525
  H      -9.758632      9.718155      7.474663
  H      -6.140070      7.397146      7.212496
  H      -6.199861      2.109930      4.602712
  H      -8.048129      3.917610      8.194514
  H      -9.393940      5.860813      8.999997
  H     -11.145173      6.847038      7.540410
  H     -10.263238      3.907525      4.497195
  N      -3.819483      2.761502      3.132275
  N      -4.601920      2.173535      2.145875
  H      -5.558796      2.551822      2.211878
  H      -4.647874      1.083801      2.312802
  H      -4.228553      2.371664      1.182556
76
Coordinates from ORCA-job orca E -13839.423285264866
  N      -1.639268      1.503397      5.122083
  Mo     -3.360672      2.677690      4.880137
  N      -4.771398      1.989070      6.136035
  C      -4.566091      1.850767      7.582311
  C      -3.069956      1.866929      7.876144
  N      -2.441404      2.962374      7.099584
  C      -0.966719      2.869430      6.996540
  C      -0.548099      1.721813      6.065663
  C      -2.840815      4.302398      7.607875
  C      -2.871943      5.279572      6.447542
  N      -3.574965      4.643534      5.319760
  H       0.386439      1.995130      5.546781
  H      -0.363934      0.791038      6.626086
  H      -0.621127      3.823426      6.572807
  H      -0.501685      2.760951      7.993583
  H      -3.392814      6.205154      6.730448
  H      -1.857219      5.555634      6.111390
  H      -3.850824      4.223378      8.032406
  H      -2.162802      4.636257      8.413964
  H      -5.019198      0.907157      7.930475
  H      -5.101898      2.656987      8.101829
  H      -2.615318      0.920501      7.555954
  H      -2.884397      1.981889      8.959504
  C      -1.989555      0.308587      4.669734
  N      -3.232533      0.298662      4.223907
  C      -3.842197     -0.707040      3.526855
  O      -4.682063     -0.414420      2.612287
  C      -3.569309     -2.131935      3.850624
  C      -3.774260     -3.103353      2.861064
  C      -3.531998     -4.448390      3.147960
  C      -3.103562     -4.845070      4.419216
  C      -2.920984     -3.873416      5.401446
  Br     -2.366404     -4.397157      7.147596
  C      -3.145868     -2.521374      5.133868
  C      -4.626080      5.314325      4.767614
  N      -5.155529      6.379611      5.285531
  C      -6.225256      6.922651      4.526687
  O      -6.354960      6.757406      3.295675
  C      -7.201543      7.722167      5.331121
  C      -8.302282      8.297060      4.675147
  C      -9.239881      9.033339      5.401964
  C      -9.101439      9.198991      6.792175
  C      -8.008165      8.612453      7.433798
  Br     -7.831501      8.790743      9.338834
  C      -7.052257      7.882740      6.725851
  C      -6.059569      2.148307      5.698819
  N      -7.074253      2.406097      6.501128
  C      -8.297994      2.623932      5.824929
  O      -8.660301      1.972983      4.847738
  C      -9.082446      3.757873      6.366731
  C      -8.816159      4.309107      7.619612
  C      -9.547519      5.402279      8.060332
  C     -10.527969      5.970186      7.253003
  C     -10.775048      5.417101      6.003456
  Br    -12.090391      6.212816      4.882870
  C     -10.077742      4.311043      5.552798
  H      -1.286578     -0.533236      4.601389
  H      -4.115813     -2.790456      1.873852
  H      -3.680063     -5.204059      2.378911
  H      -2.921847     -5.899057      4.645649
  H      -3.036949     -1.785435      5.926997
  H      -5.039041      4.865875      3.846006
  H      -8.407432      8.152057      3.594847
  H     -10.097269      9.479460      4.893640
  H      -9.837851      9.770558      7.366634
  H      -6.199174      7.433142      7.233823
  H      -6.175676      2.113260      4.595489
  H      -8.042392      3.870061      8.240796
  H      -9.348142      5.834581      9.035341
  H     -11.086853      6.838656      7.587337
  H     -10.274816      3.875476      4.578188
  N      -3.804995      2.767507      3.127415
  N      -4.594507      2.136710      2.111548
  H      -5.562106      2.508185      2.101600
  H      -4.650601      0.986300      2.299683
  H      -4.223036      2.340186      1.217688
76
Coordinates from ORCA-job orca E -13839.427551816601
  N      -1.636052      1.503963      5.133259
  Mo     -3.357058      2.675437      4.885301
  N      -4.773177      1.998612      6.143706
  C      -4.561271      1.857169      7.589570
  C      -3.066511      1.870381      7.881582
  N      -2.438055      2.963790      7.105596
  C      -0.963101      2.870136      7.002276
  C      -0.544040      1.723079      6.074536
  C      -2.839631      4.304184      7.609742
  C      -2.863234      5.278777      6.449176
  N      -3.560998      4.642285      5.319670
  H       0.387922      1.993644      5.555422
  H      -0.358691      0.796331      6.635669
  H      -0.618620      3.821728      6.579015
  H      -0.498702      2.763292      7.997221
  H      -3.386896      6.203127      6.728108
  H      -1.846169      5.552429      6.118293
  H      -3.853695      4.226710      8.027306
  H      -2.165191      4.637661      8.419994
  H      -5.012566      0.913963      7.936323
  H      -5.094843      2.665067      8.115754
  H      -2.611657      0.923654      7.559901
  H      -2.881139      1.984622      8.963369
  C      -1.986492      0.303908      4.684694
  N      -3.231738      0.292518      4.236979
  C      -3.843747     -0.708960      3.544402
  O      -4.681976     -0.405905      2.655999
  C      -3.577235     -2.131394      3.851757
  C      -3.786620     -3.094577      2.852422
  C      -3.544918     -4.436262      3.124240
  C      -3.112474     -4.838586      4.389879
  C      -2.925879     -3.874825      5.381585
  Br     -2.362111     -4.406055      7.118948
  C      -3.150537     -2.526371      5.129459
  C      -4.614807      5.306928      4.757930
  N      -5.157438      6.368867      5.266295
  C      -6.240207      6.885986      4.519182
  O      -6.381938      6.704344      3.310020
  C      -7.218973      7.682560      5.318303
  C      -8.337774      8.231129      4.669917
  C      -9.272209      8.970027      5.392407
  C      -9.113033      9.164046      6.768759
  C      -8.004229      8.601667      7.403103
  Br     -7.800162      8.820269      9.290584
  C      -7.051382      7.869111      6.700482
  C      -6.055881      2.166878      5.702118
  N      -7.051267      2.438651      6.477886
  C      -8.265706      2.673760      5.788564
  O      -8.616654      2.031779      4.796553
  C      -9.061948      3.800356      6.351654
  C      -8.816610      4.317250      7.632530
  C      -9.564254      5.395498      8.098443
  C     -10.539316      5.984391      7.289559
  C     -10.763964      5.468245      6.011983
  Br    -12.070110      6.293227      4.891298
  C     -10.050941      4.376311      5.536665
  H      -1.281985     -0.539018      4.622428
  H      -4.130828     -2.776456      1.869922
  H      -3.695577     -5.186501      2.347668
  H      -2.929981     -5.889999      4.604912
  H      -3.036877     -1.796329      5.929558
  H      -5.019391      4.848646      3.845505
  H      -8.456721      8.066059      3.598319
  H     -10.141969      9.396930      4.889693
  H      -9.844684      9.737952      7.339419
  H      -6.185253      7.440403      7.202609
  H      -6.182239      2.131358      4.603700
  H      -8.048503      3.859788      8.255831
  H      -9.382708      5.797510      9.095087
  H     -11.111672      6.839403      7.643309
  H     -10.230985      3.969818      4.543209
  N      -3.801212      2.755373      3.142188
  N      -4.592586      2.126727      2.142673
  H      -5.559876      2.488696      2.162013
  H      -4.643001      0.996886      2.332852
  H      -4.216312      2.330489      1.199821
76
Coordinates from ORCA-job orca E -13839.426567301025
  N      -1.649457      1.506536      5.116826
  Mo     -3.385841      2.664238      4.892819
  N      -4.790813      1.981852      6.151680
  C      -4.575078      1.822808      7.592264
  C      -3.081199      1.843984      7.877726
  N      -2.465947      2.941444      7.103170
  C      -0.989862      2.861099      7.000349
  C      -0.556586      1.730198      6.053076
  C      -2.872681      4.279494      7.607068
  C      -2.901949      5.257514      6.460085
  N      -3.593970      4.627828      5.336048
  H       0.367071      2.022459      5.528941
  H      -0.351857      0.795376      6.600824
  H      -0.652430      3.825319      6.591647
  H      -0.527887      2.742759      7.996332
  H      -3.423240      6.182887      6.741196
  H      -1.895587      5.525759      6.127980
  H      -3.876571      4.206555      8.018780
  H      -2.206295      4.606257      8.408853
  H      -5.014112      0.872718      7.926937
  H      -5.117021      2.615800      8.131404
  H      -2.618969      0.901847      7.550105
  H      -2.893300      1.954769      8.958657
  C      -1.989460      0.303836      4.668172
  N      -3.240352      0.276226      4.229138
  C      -3.842547     -0.731214      3.537784
  O      -4.683232     -0.435604      2.649777
  C      -3.551166     -2.150707      3.843342
  C      -3.736122     -3.113956      2.843591
  C      -3.464372     -4.451989      3.115356
  C      -3.026633     -4.851139      4.381243
  C      -2.866932     -3.888324      5.372650
  Br     -2.298647     -4.416086      7.109293
  C      -3.121159     -2.543245      5.120674
  C      -4.637034      5.304554      4.767102
  N      -5.169795      6.365008      5.277939
  C      -6.232620      6.917045      4.522496
  O      -6.362223      6.765636      3.309867
  C      -7.195634      7.725692      5.315948
  C      -8.292662      8.306914      4.659954
  C      -9.210409      9.062007      5.377493
  C      -9.054973      9.241528      6.755698
  C      -7.966561      8.647906      7.396663
  Br     -7.769496      8.845397      9.287838
  C      -7.031666      7.897479      6.699506
  C      -6.080283      2.151591      5.722204
  N      -7.089453      2.407532      6.504739
  C      -8.310169      2.632122      5.823018
  O      -8.650248      2.007587      4.834840
  C      -9.103581      3.766670      6.374972
  C      -8.829096      4.336001      7.635381
  C      -9.558100      5.444687      8.081481
  C     -10.547042      6.007174      7.274484
  C     -10.806535      5.431391      6.020117
  Br    -12.135581      6.213493      4.903625
  C     -10.109894      4.311783      5.564173
  H      -1.267570     -0.525307      4.607102
  H      -4.082335     -2.797976      1.860596
  H      -3.593944     -5.201919      2.338680
  H      -2.820179     -5.899764      4.596604
  H      -3.027358     -1.815281      5.920898
  H      -5.033193      4.861129      3.846114
  H      -8.407221      8.154822      3.586833
  H     -10.064120      9.513440      4.869542
  H      -9.774296      9.827448      7.322833
  H      -6.182468      7.443961      7.207044
  H      -6.202077      2.114298      4.636233
  H      -8.046446      3.903753      8.254857
  H      -9.348064      5.894241      9.060239
  H     -11.103906      6.887159      7.612156
  H     -10.317497      3.859030      4.587867
  N      -3.852183      2.747306      3.156128
  N      -4.624382      2.129567      2.163060
  H      -5.592505      2.483393      2.211453
  H      -4.652590      1.010965      2.334446
  H      -4.258671      2.345789      1.220091
76
Coordinates from ORCA-job orca E -13839.427489086564
  N      -1.641691      1.514970      5.106023
  Mo     -3.365360      2.687005      4.870262
  N      -4.790360      2.005671      6.117878
  C      -4.581358      1.834421      7.558925
  C      -3.086594      1.845961      7.857331
  N      -2.456047      2.947684      7.093384
  C      -0.980581      2.858367      7.002408
  C      -0.551866      1.729160      6.052504
  C      -2.861286      4.283966      7.601655
  C      -2.868007      5.271409      6.451114
  N      -3.555727      4.651344      5.306094
  H       0.376470      2.018645      5.536265
  H      -0.356454      0.792544      6.598913
  H      -0.632424      3.820788      6.600786
  H      -0.526170      2.732834      8.002436
  H      -3.388324      6.196776      6.730857
  H      -1.848810      5.540882      6.134321
  H      -3.877003      4.207224      8.000929
  H      -2.199750      4.604360      8.422995
  H      -5.030934      0.881604      7.882656
  H      -5.118642      2.626791      8.100164
  H      -2.630505      0.902490      7.527266
  H      -2.902403      1.948296      8.942397
  C      -1.987462      0.313964      4.657628
  N      -3.234047      0.293532      4.210692
  C      -3.834341     -0.719702      3.525433
  O      -4.674162     -0.430927      2.632192
  C      -3.562296     -2.137835      3.859610
  C      -3.798972     -3.132087      2.885660
  C      -3.554144     -4.470388      3.188230
  C      -3.088728     -4.837783      4.458706
  C      -2.873701     -3.842736      5.424656
  Br     -2.264243     -4.326198      7.167596
  C      -3.103834     -2.497898      5.142005
  C      -4.590077      5.338716      4.730482
  N      -5.123555      6.396983      5.251814
  C      -6.186260      6.952004      4.501303
  O      -6.306946      6.816823      3.284360
  C      -7.173661      7.716616      5.322057
  C      -8.299045      8.270667      4.694777
  C      -9.243081      8.973930      5.442588
  C      -9.084170      9.131131      6.820901
  C      -7.966928      8.567041      7.431866
  Br     -7.764171      8.734031      9.322755
  C      -7.006218      7.866865      6.705355
  C      -6.070533      2.190767      5.676468
  N      -7.068932      2.455795      6.452641
  C      -8.281443      2.692249      5.762049
  O      -8.619987      2.066400      4.759517
  C      -9.087939      3.803481      6.332733
  C      -8.836793      4.329756      7.611472
  C      -9.592100      5.400284      8.082335
  C     -10.582088      5.970287      7.281231
  C     -10.814155      5.442592      6.006663
  Br    -12.143125      6.238938      4.897591
  C     -10.092421      4.359275      5.525846
  H      -1.274983     -0.523625      4.607355
  H      -4.168110     -2.840993      1.898885
  H      -3.727576     -5.245606      2.432250
  H      -2.902795     -5.886344      4.697495
  H      -2.967931     -1.742871      5.923055
  H      -4.979145      4.902289      3.798181
  H      -8.418095      8.134609      3.621685
  H     -10.120286      9.401622      4.958387
  H      -9.824014      9.675787      7.411809
  H      -6.135256      7.434513      7.190859
  H      -6.197437      2.165392      4.587111
  H      -8.056555      3.888334      8.228269
  H      -9.403935      5.812259      9.076944
  H     -11.161554      6.818766      7.639624
  H     -10.280333      3.941514      4.534844
  N      -3.828483      2.760307      3.136977
  N      -4.605395      2.131530      2.144020
  H      -5.576662      2.481510      2.181750
  H      -4.633314      1.011703      2.322404
  H      -4.243023      2.342087      1.207421
76
Coordinates from ORCA-job orca E -13839.425117967254
  N      -1.648206      1.501412      5.133340
  Mo     -3.372077      2.670476      4.892790
  N      -4.788748      1.997650      6.148532
  C      -4.566760      1.831913      7.596269
  C      -3.073530      1.852523      7.875520
  N      -2.456462      2.953245      7.103132
  C      -0.980756      2.866541      6.998387
  C      -0.555473      1.726208      6.069424
  C      -2.875474      4.290076      7.613186
  C      -2.885974      5.269399      6.457052
  N      -3.569378      4.635916      5.312258
  H       0.371866      2.005026      5.548327
  H      -0.357954      0.803238      6.626120
  H      -0.640798      3.817915      6.580179
  H      -0.516127      2.756763      7.988620
  H      -3.418579      6.189945      6.737350
  H      -1.860256      5.551714      6.140277
  H      -3.905051      4.198433      8.015896
  H      -2.215096      4.628867      8.441746
  H      -5.005135      0.877216      7.931790
  H      -5.107048      2.631263      8.146361
  H      -2.611291      0.910668      7.543617
  H      -2.884579      1.961357      8.955496
  C      -1.997615      0.297997      4.692830
  N      -3.242040      0.279528      4.240544
  C      -3.846950     -0.730792      3.549009
  O      -4.690118     -0.444765      2.656654
  C      -3.558894     -2.147908      3.849318
  C      -3.695532     -3.092464      2.835480
  C      -3.423836     -4.428609      3.094673
  C      -3.040440     -4.845753      4.362116
  C      -2.931750     -3.901967      5.367562
  Br     -2.443392     -4.454996      7.106959
  C      -3.181057     -2.558178      5.128051
  C      -4.614689      5.305039      4.736259
  N      -5.166923      6.365702      5.244178
  C      -6.234076      6.894529      4.476287
  O      -6.340131      6.746057      3.248498
  C      -7.227685      7.676656      5.263118
  C      -8.334022      8.227494      4.595193
  C      -9.275366      8.962400      5.302032
  C      -9.134801      9.151291      6.681919
  C      -8.038083      8.584784      7.335993
  Br     -7.853951      8.802505      9.223625
  C      -7.080621      7.854065      6.649994
  C      -6.072706      2.182658      5.717932
  N      -7.054832      2.455280      6.499994
  C      -8.264306      2.728497      5.813669
  O      -8.626843      2.108093      4.804576
  C      -9.049106      3.851901      6.407521
  C      -8.821975      4.296492      7.709358
  C      -9.565246      5.360878      8.208314
  C     -10.514169      6.012853      7.411255
  C     -10.716897      5.574792      6.111513
  Br    -11.982932      6.491013      5.006258
  C     -10.011980      4.493167      5.603508
  H      -1.293884     -0.546207      4.645508
  H      -4.000161     -2.762646      1.851656
  H      -3.512208     -5.162373      2.306906
  H      -2.837129     -5.892719      4.567713
  H      -3.129155     -1.846123      5.937040
  H      -5.005051      4.850509      3.811145
  H      -8.434870      8.069934      3.519623
  H     -10.134881      9.392988      4.784030
  H      -9.869841      9.724752      7.238863
  H      -6.222279      7.424670      7.166029
  H      -6.205148      2.173732      4.607227
  H      -8.077013      3.787371      8.325348
  H      -9.402920      5.699965      9.221231
  H     -11.083444      6.856497      7.792357
  H     -10.174885      4.147407      4.594908
  N      -3.834919      2.742903      3.150063
  N      -4.618459      2.096699      2.145247
  H      -5.583192      2.443426      2.154330
  H      -4.666089      0.957588      2.332904
  H      -4.246887      2.308172      1.204115
76
Coordinates from ORCA-job orca E -13839.428042080406
  N      -1.644675      1.504247      5.127151
  Mo     -3.367118      2.675564      4.889038
  N      -4.787679      2.000098      6.140820
  C      -4.574939      1.838694      7.583221
  C      -3.080540      1.854354      7.874420
  N      -2.454355      2.951944      7.103905
  C      -0.978734      2.861974      7.006531
  C      -0.552570      1.725166      6.068027
  C      -2.863077      4.289874      7.609538
  C      -2.876176      5.270986      6.455076
  N      -3.562799      4.641267      5.316613
  H       0.374736      2.008946      5.548005
  H      -0.355589      0.795570      6.620465
  H      -0.633267      3.818304      6.595778
  H      -0.520003      2.744638      8.002478
  H      -3.402105      6.194012      6.734562
  H      -1.857540      5.545941      6.134078
  H      -3.881035      4.208959      8.014277
  H      -2.199520      4.619854      8.428581
  H      -5.021397      0.889863      7.916309
  H      -5.112657      2.634870      8.119791
  H      -2.622647      0.911423      7.548481
  H      -2.895286      1.963987      8.955630
  C      -1.990537      0.302931      4.679397
  N      -3.233875      0.285675      4.226250
  C      -3.838406     -0.719891      3.533514
  O      -4.677244     -0.421143      2.641961
  C      -3.561606     -2.141717      3.844276
  C      -3.759337     -3.108262      2.846531
  C      -3.505822     -4.448760      3.122600
  C      -3.072280     -4.846643      4.390601
  C      -2.898112     -3.879909      5.380480
  Br     -2.333915     -4.405061      7.120842
  C      -3.135684     -2.532798      5.124254
  C      -4.602403      5.317395      4.741754
  N      -5.141424      6.380191      5.249370
  C      -6.206572      6.918404      4.490741
  O      -6.323072      6.764155      3.276220
  C      -7.195196      7.702826      5.286755
  C      -8.301847      8.262467      4.628524
  C      -9.245482      8.990416      5.348176
  C      -9.107401      9.162973      6.731488
  C      -8.009207      8.591260      7.375112
  Br     -7.831033      8.785382      9.270551
  C      -7.047853      7.868601      6.675443
  C      -6.071214      2.179633      5.705107
  N      -7.068541      2.442990      6.488319
  C      -8.286065      2.684227      5.807248
  O      -8.638607      2.056390      4.810311
  C      -9.080093      3.805112      6.383882
  C      -8.824033      4.317920      7.664370
  C      -9.566342      5.396766      8.141520
  C     -10.547937      5.989094      7.344935
  C     -10.785677      5.474062      6.068579
  Br    -12.104806      6.298878      4.965782
  C     -10.076630      4.383226      5.581526
  H      -1.282526     -0.538221      4.632135
  H      -4.103803     -2.793733      1.861903
  H      -3.647362     -5.201496      2.347448
  H      -2.879867     -5.896899      4.608897
  H      -3.031981     -1.801267      5.923303
  H      -4.996015      4.867519      3.822025
  H      -8.403444      8.115191      3.551584
  H     -10.106004      9.425741      4.837920
  H      -9.846111      9.728856      7.299606
  H      -6.190746      7.432073      7.184835
  H      -6.198289      2.157550      4.608729
  H      -8.050458      3.858703      8.277841
  H      -9.375079      5.797249      9.137538
  H     -11.116590      6.845065      7.707775
  H     -10.266052      3.978779      4.588138
  N      -3.821504      2.755920      3.149957
  N      -4.598729      2.127926      2.150098
  H      -5.570642      2.484031      2.176303
  H      -4.641009      1.003039      2.330729
  H      -4.224824      2.339196      1.210146
76
Coordinates from ORCA-job orca E -13839.427715811629
  N      -1.645703      1.514447      5.109363
  Mo     -3.372915      2.684314      4.887766
  N      -4.794673      2.003202      6.132405
  C      -4.577634      1.809961      7.573412
  C      -3.083393      1.825789      7.862728
  N      -2.462630      2.935674      7.102752
  C      -0.987080      2.851318      7.010445
  C      -0.553283      1.730851      6.049088
  C      -2.873858      4.270159      7.614909
  C      -2.880737      5.262782      6.473313
  N      -3.558827      4.646746      5.322499
  H       0.368397      2.032158      5.528025
  H      -0.344970      0.790434      6.586741
  H      -0.641626      3.820461      6.618815
  H      -0.534008      2.715982      8.009660
  H      -3.405115      6.185609      6.756938
  H      -1.864466      5.536358      6.161137
  H      -3.886809      4.191443      8.009078
  H      -2.218995      4.587993      8.434658
  H      -5.015664      0.845967      7.884646
  H      -5.120995      2.592514      8.135225
  H      -2.622912      0.884762      7.521371
  H      -2.895106      1.920048      8.949365
  C      -1.989149      0.312489      4.660704
  N      -3.236297      0.287188      4.211670
  C      -3.833928     -0.727356      3.525485
  O      -4.677445     -0.440063      2.637613
  C      -3.551764     -2.144559      3.845907
  C      -3.750045     -3.123569      2.856419
  C      -3.494186     -4.461219      3.143827
  C      -3.058667     -4.844142      4.414787
  C      -2.883141     -3.864645      5.395976
  Br     -2.317230     -4.370157      7.139273
  C      -3.122278     -2.520169      5.128480
  C      -4.585331      5.338699      4.735853
  N      -5.125410      6.395245      5.253949
  C      -6.169735      6.959677      4.479849
  O      -6.248775      6.851987      3.249224
  C      -7.178407      7.715002      5.281074
  C      -8.305280      8.248261      4.636304
  C      -9.264355      8.949196      5.363039
  C      -9.115819      9.129288      6.735457
  C      -7.995310      8.587819      7.362797
  Br     -7.799131      8.797546      9.240908
  C      -7.023627      7.884736      6.659911
  C      -6.078089      2.199951      5.701460
  N      -7.072960      2.460818      6.481350
  C      -8.284728      2.712895      5.794586
  O      -8.624948      2.103335      4.784819
  C      -9.085358      3.825252      6.379752
  C      -8.836390      4.329167      7.668155
  C      -9.584912      5.401998      8.152765
  C     -10.564730      5.998103      7.355882
  C     -10.795479      5.492193      6.071962
  Br    -12.111455      6.322640      4.969255
  C     -10.080995      4.406392      5.577511
  H      -1.272540     -0.522023      4.619811
  H      -4.096246     -2.820320      1.869524
  H      -3.636227     -5.224202      2.375648
  H      -2.865494     -5.892380      4.642134
  H      -3.018239     -1.778366      5.920628
  H      -4.958809      4.906164      3.790496
  H      -8.413187      8.097885      3.566753
  H     -10.143262      9.360044      4.865883
  H      -9.864705      9.675697      7.308704
  H      -6.149133      7.471595      7.157818
  H      -6.209116      2.187723      4.614374
  H      -8.063374      3.868196      8.281609
  H      -9.398476      5.796528      9.154757
  H     -11.137354      6.849978      7.724471
  H     -10.266731      4.006847      4.579014
  N      -3.851604      2.757568      3.151691
  N      -4.623170      2.117418      2.154635
  H      -5.594934      2.453764      2.185815
  H      -4.645872      0.992400      2.332463
  H      -4.261442      2.335065      1.219533
76
Coordinates from ORCA-job orca E -13839.428313171087
  N      -1.648553      1.509770      5.115664
  Mo     -3.373965      2.681126      4.887332
  N      -4.801113      2.004055      6.130153
  C      -4.588808      1.816159      7.569938
  C      -3.094949      1.834117      7.863366
  N      -2.469985      2.938519      7.101465
  C      -0.993657      2.853028      7.013231
  C      -0.558555      1.730102      6.059190
  C      -2.885080      4.273134      7.608906
  C      -2.882603      5.262294      6.461788
  N      -3.558328      4.645857      5.307832
  H       0.365925      2.029926      5.541266
  H      -0.351950      0.794393      6.600403
  H      -0.645844      3.817441      6.619279
  H      -0.542356      2.721788      8.012114
  H      -3.408203      6.185077      6.740789
  H      -1.860470      5.535367      6.155277
  H      -3.907418      4.191608      7.996657
  H      -2.233648      4.595376      8.438390
  H      -5.030657      0.857365      7.883978
  H      -5.131661      2.598979      8.122706
  H      -2.633433      0.894927      7.529929
  H      -2.910840      1.934741      8.946496
  C      -1.991488      0.307042      4.669317
  N      -3.234942      0.283268      4.213005
  C      -3.831027     -0.730951      3.525227
  O      -4.669901     -0.443824      2.630543
  C      -3.547776     -2.148313      3.844072
  C      -3.742426     -3.123592      2.852410
  C      -3.482189     -4.460370      3.137377
  C      -3.045609     -4.846106      4.408226
  C      -2.874808     -3.870769      5.391863
  Br     -2.306786     -4.379655      7.135416
  C      -3.118231     -2.527085      5.126741
  C      -4.583086      5.338254      4.719429
  N      -5.121533      6.397433      5.233328
  C      -6.169673      6.958238      4.465779
  O      -6.260275      6.839254      3.243617
  C      -7.174090      7.717393      5.265386
  C      -8.285483      8.269712      4.609689
  C      -9.242518      8.974867      5.333187
  C      -9.110800      9.135367      6.716038
  C      -8.006776      8.572635      7.356060
  Br     -7.838216      8.749529      9.251597
  C      -7.034520      7.869133      6.654101
  C      -6.083199      2.200603      5.697602
  N      -7.077494      2.459856      6.482200
  C      -8.291327      2.717661      5.800367
  O      -8.638434      2.113790      4.788944
  C      -9.086896      3.827419      6.395314
  C      -8.831387      4.319412      7.685151
  C      -9.576268      5.387521      8.180754
  C     -10.558746      5.991409      7.393396
  C     -10.795503      5.498148      6.107636
  Br    -12.115410      6.339472      5.017931
  C     -10.084856      4.416786      5.602184
  H      -1.279547     -0.531813      4.636098
  H      -4.088533     -2.818294      1.865491
  H      -3.620576     -5.219933      2.367250
  H      -2.848236     -5.893482      4.633482
  H      -3.016842     -1.788511      5.920687
  H      -4.960719      4.903201      3.782838
  H      -8.380702      8.133694      3.532391
  H     -10.108232      9.402598      4.826246
  H      -9.859855      9.683447      7.287317
  H      -6.173827      7.438466      7.161589
  H      -6.211618      2.194611      4.602692
  H      -8.056912      3.851801      8.291452
  H      -9.385582      5.771576      9.183955
  H     -11.129203      6.838982      7.770977
  H     -10.275395      4.026937      4.602295
  N      -3.846050      2.751838      3.153138
  N      -4.614123      2.114411      2.154752
  H      -5.585216      2.455213      2.186901
  H      -4.639282      0.988281      2.330159
  H      -4.249991      2.330841      1.216355
76
Coordinates from ORCA-job orca E -13839.428306071370
  N      -1.655854      1.493620      5.145375
  Mo     -3.371207      2.673616      4.908669
  N      -4.788212      1.997147      6.159294
  C      -4.575235      1.842725      7.602614
  C      -3.080829      1.858637      7.891903
  N      -2.451039      2.954769      7.118789
  C      -0.976834      2.853870      7.019934
  C      -0.559393      1.712955      6.080444
  C      -2.849837      4.297066      7.621111
  C      -2.869389      5.276149      6.463843
  N      -3.557454      4.641027      5.332489
  H       0.363862      1.993826      5.553122
  H      -0.360143      0.783096      6.633122
  H      -0.624259      3.808276      6.609649
  H      -0.519580      2.731182      8.016229
  H      -3.396278      6.198909      6.744196
  H      -1.854105      5.553127      6.137676
  H      -3.861709      4.220139      8.036277
  H      -2.178415      4.628284      8.430534
  H      -5.022220      0.895046      7.940034
  H      -5.112214      2.642933      8.137514
  H      -2.625036      0.912949      7.566030
  H      -2.893971      1.969458      8.974218
  C      -1.997942      0.298854      4.685524
  N      -3.232029      0.289849      4.214827
  C      -3.833101     -0.710734      3.512596
  O      -4.668576     -0.404126      2.619588
  C      -3.561947     -2.135713      3.819596
  C      -3.755948     -3.099588      2.816961
  C      -3.513310     -4.443287      3.091803
  C      -3.095176     -4.846848      4.363192
  C      -2.924798     -3.882439      5.357870
  Br     -2.382402     -4.415377      7.103059
  C      -3.150802     -2.532215      5.102948
  C      -4.593522      5.313776      4.750460
  N      -5.131268      6.384627      5.241496
  C      -6.186451      6.916060      4.464168
  O      -6.279672      6.759559      3.247283
  C      -7.194490      7.693007      5.243234
  C      -8.304805      8.227235      4.571653
  C      -9.269915      8.941681      5.277403
  C      -9.147105      9.129493      6.658434
  C      -8.042503      8.586868      7.314297
  Br     -7.880938      8.810233      9.206000
  C      -7.062099      7.874720      6.629670
  C      -6.071292      2.177531      5.723040
  N      -7.065675      2.443635      6.507465
  C      -8.282157      2.691913      5.830727
  O      -8.637546      2.072592      4.828144
  C      -9.072201      3.809069      6.420768
  C      -8.811621      4.306008      7.705837
  C      -9.549615      5.381788      8.197567
  C     -10.530223      5.988561      7.410631
  C     -10.772161      5.490074      6.129454
  Br    -12.088984      6.336661      5.039126
  C     -10.068051      4.401503      5.627857
  H      -1.294440     -0.546268      4.649800
  H      -4.089851     -2.780871      1.829759
  H      -3.652430     -5.194153      2.313034
  H      -2.912302     -5.899843      4.580532
  H      -3.052107     -1.802622      5.905530
  H      -4.987121      4.852582      3.835383
  H      -8.393809      8.068380      3.496657
  H     -10.134970      9.354865      4.757910
  H      -9.901519      9.686247      7.215537
  H      -6.201079      7.459316      7.148916
  H      -6.200352      2.156274      4.629584
  H      -8.038449      3.836128      8.311784
  H      -9.355193      5.769884      9.197140
  H     -11.094594      6.843569      7.784417
  H     -10.259201      4.011255      4.629883
  N      -3.804744      2.776119      3.163653
  N      -4.576502      2.162964      2.152037
  H      -5.545278      2.532682      2.161567
  H      -4.634505      1.042896      2.327826
  H      -4.182146      2.369365      1.219408
76
Coordinates from ORCA-job orca E -13839.428548318234
  N      -1.655517      1.498690      5.142216
  Mo     -3.373466      2.676516      4.910229
  N      -4.798550      2.006455      6.155330
  C      -4.584295      1.832585      7.595798
  C      -3.089774      1.846116      7.887227
  N      -2.461206      2.945606      7.120363
  C      -0.985958      2.849612      7.028283
  C      -0.560914      1.719326      6.079791
  C      -2.868150      4.284197      7.626319
  C      -2.871841      5.270281      6.474261
  N      -3.549022      4.644984      5.327195
  H       0.360349      2.011137      5.554878
  H      -0.354715      0.787231      6.625306
  H      -0.632866      3.808360      6.629561
  H      -0.533810      2.718325      8.025818
  H      -3.400500      6.191925      6.754506
  H      -1.851026      5.548436      6.162544
  H      -3.887972      4.203505      8.025239
  H      -2.208515      4.611165      8.449503
  H      -5.029074      0.880365      7.919759
  H      -5.122523      2.623583      8.140179
  H      -2.632698      0.903139      7.557144
  H      -2.903451      1.950886      8.969801
  C      -1.995438      0.300123      4.685588
  N      -3.231551      0.283888      4.213625
  C      -3.831073     -0.720876      3.516262
  O      -4.667135     -0.418673      2.624675
  C      -3.553161     -2.143851      3.817603
  C      -3.746560     -3.104838      2.812924
  C      -3.493447     -4.446435      3.081501
  C      -3.064799     -4.850777      4.348940
  C      -2.895158     -3.889529      5.345867
  Br     -2.336976     -4.423662      7.085337
  C      -3.132138     -2.541374      5.097275
  C      -4.574464      5.329323      4.735692
  N      -5.114107      6.396111      5.234034
  C      -6.158575      6.942720      4.452480
  O      -6.233473      6.810770      3.229734
  C      -7.173230      7.711637      5.228463
  C      -8.279083      8.247962      4.550054
  C      -9.247239      8.961327      5.249424
  C      -9.131048      9.147259      6.630823
  C      -8.030448      8.602863      7.293501
  Br     -7.874096      8.828984      9.182778
  C      -7.048595      7.889450      6.615971
  C      -6.081383      2.197052      5.723516
  N      -7.075282      2.454896      6.510475
  C      -8.294718      2.707513      5.839100
  O      -8.651283      2.098756      4.832227
  C      -9.087982      3.814845      6.437814
  C      -8.822439      4.309814      7.723716
  C      -9.565155      5.376263      8.223645
  C     -10.556435      5.974699      7.444591
  C     -10.804733      5.476145      6.163237
  Br    -12.140804      6.304584      5.085988
  C     -10.094863      4.398001      5.653249
  H      -1.288302     -0.542759      4.660240
  H      -4.087450     -2.785307      1.828881
  H      -3.631821     -5.194926      2.300946
  H      -2.872765     -5.901924      4.561408
  H      -3.032389     -1.814388      5.901735
  H      -4.956725      4.878736      3.810490
  H      -8.360821      8.093470      3.473978
  H     -10.108595      9.376566      4.724381
  H      -9.886778      9.704934      7.182332
  H      -6.190168      7.473876      7.140302
  H      -6.211190      2.189175      4.630228
  H      -8.041542      3.846079      8.323572
  H      -9.366777      5.763115      9.223711
  H     -11.125303      6.821341      7.825067
  H     -10.292587      4.005980      4.655826
  N      -3.826209      2.763322      3.168023
  N      -4.597751      2.134417      2.161186
  H      -5.571745      2.489326      2.178357
  H      -4.640542      1.008924      2.339303
  H      -4.216439      2.345196      1.224784
76
Coordinates from ORCA-job orca E -13839.428465242083
  N      -1.661022      1.507618      5.128711
  Mo     -3.383082      2.680037      4.900908
  N      -4.816713      2.013882      6.137218
  C      -4.604776      1.811294      7.575979
  C      -3.112001      1.827982      7.872450
  N      -2.484369      2.933866      7.114391
  C      -1.006889      2.845636      7.033102
  C      -0.569195      1.730156      6.069351
  C      -2.899374      4.268717      7.622398
  C      -2.884111      5.260171      6.478331
  N      -3.546151      4.648946      5.312464
  H       0.351215      2.038650      5.547736
  H      -0.353819      0.793010      6.604287
  H      -0.653085      3.814196      6.652351
  H      -0.563664      2.702442      8.033415
  H      -3.412992      6.181642      6.753565
  H      -1.857623      5.533936      6.185767
  H      -3.924805      4.189531      8.001701
  H      -2.252683      4.586294      8.457009
  H      -5.047006      0.848670      7.879304
  H      -5.147909      2.588271      8.136044
  H      -2.649465      0.890679      7.536963
  H      -2.929150      1.924978      8.955401
  C      -1.995200      0.303628      4.674297
  N      -3.239395      0.272937      4.205541
  C      -3.835595     -0.742418      3.518528
  O      -4.674203     -0.452370      2.625331
  C      -3.543632     -2.160792      3.825369
  C      -3.722118     -3.126300      2.822601
  C      -3.449898     -4.463065      3.095799
  C      -3.017826     -4.858688      4.366063
  C      -2.864356     -3.893448      5.360690
  Br     -2.303649     -4.416308      7.103011
  C      -3.119643     -2.549885      5.107497
  C      -4.554555      5.350317      4.701013
  N      -5.094823      6.412738      5.207393
  C      -6.119470      6.986558      4.416780
  O      -6.171756      6.890570      3.190984
  C      -7.154710      7.720238      5.200841
  C      -8.259377      8.257760      4.523217
  C      -9.249995      8.932287      5.231455
  C      -9.157527      9.079114      6.620672
  C      -8.057528      8.535044      7.282252
  Br     -7.938786      8.702341      9.185270
  C      -7.053148      7.859660      6.595805
  C      -6.098377      2.224358      5.708806
  N      -7.086300      2.476963      6.498621
  C      -8.299596      2.760969      5.826786
  O      -8.652282      2.185010      4.803466
  C      -9.086313      3.863599      6.451872
  C      -8.818122      4.328488      7.751579
  C      -9.554101      5.391225      8.276950
  C     -10.541971      6.014884      7.510435
  C     -10.793008      5.546907      6.215542
  Br    -12.124933      6.408955      5.156613
  C     -10.088915      4.474120      5.679650
  H      -1.278655     -0.532876      4.660774
  H      -4.064370     -2.813242      1.836372
  H      -3.574974     -5.214887      2.316917
  H      -2.810693     -5.905762      4.582320
  H      -3.031234     -1.820350      5.910139
  H      -4.914527      4.917917      3.750290
  H      -8.323158      8.133246      3.441200
  H     -10.112089      9.346031      4.708009
  H      -9.933617      9.602593      7.180457
  H      -6.197160      7.441876      7.120456
  H      -6.230331      2.239836      4.611793
  H      -8.040327      3.844894      8.341984
  H      -9.352867      5.755403      9.287463
  H     -11.106033      6.857510      7.911272
  H     -10.288675      4.106096      4.672358
  N      -3.851470      2.748453      3.167599
  N      -4.607638      2.106395      2.163689
  H      -5.579440      2.441016      2.189157
  H      -4.623509      0.976503      2.331708
  H      -4.237720      2.325897      1.232572
76
Coordinates from ORCA-job orca E -13839.428842489622
  N      -1.658132      1.509891      5.120105
  Mo     -3.382562      2.686859      4.899402
  N      -4.812982      2.012374      6.134307
  C      -4.601064      1.806622      7.572810
  C      -3.107460      1.829614      7.865650
  N      -2.480969      2.937341      7.107361
  C      -1.004293      2.847992      7.024413
  C      -0.565950      1.734514      6.059332
  C      -2.894572      4.273128      7.611616
  C      -2.879423      5.263658      6.467119
  N      -3.540765      4.653377      5.305377
  H       0.352461      2.047728      5.536780
  H      -0.345704      0.797444      6.591863
  H      -0.650567      3.815845      6.645515
  H      -0.560445      2.702398      8.023277
  H      -3.408480      6.185373      6.742561
  H      -1.855931      5.537293      6.173771
  H      -3.917642      4.195756      7.992616
  H      -2.247934      4.591537      8.442745
  H      -5.038780      0.840328      7.873870
  H      -5.148275      2.579761      8.137377
  H      -2.642765      0.893749      7.527808
  H      -2.923466      1.926241      8.948513
  C      -1.992629      0.309321      4.664355
  N      -3.230060      0.282504      4.189091
  C      -3.818629     -0.735158      3.500555
  O      -4.654949     -0.449676      2.602559
  C      -3.536675     -2.152953      3.822453
  C      -3.710989     -3.129928      2.827746
  C      -3.457803     -4.467463      3.118418
  C      -3.049971     -4.852445      4.397912
  C      -2.899105     -3.875090      5.384155
  Br     -2.372887     -4.383205      7.139666
  C      -3.134586     -2.530554      5.113374
  C      -4.545245      5.361439      4.700971
  N      -5.075947      6.428326      5.205464
  C      -6.097621      7.008313      4.418525
  O      -6.143428      6.922676      3.192288
  C      -7.133552      7.738574      5.203454
  C      -8.240082      8.274023      4.527252
  C      -9.230530      8.946651      5.235670
  C      -9.134953      9.095223      6.622809
  C      -8.032326      8.554600      7.282376
  Br     -7.905573      8.730292      9.181354
  C      -7.029324      7.879153      6.596518
  C      -6.095976      2.221815      5.706554
  N      -7.089964      2.467737      6.499542
  C      -8.304893      2.744081      5.827135
  O      -8.655937      2.164527      4.798878
  C      -9.101080      3.834125      6.454930
  C      -8.845887      4.284555      7.758391
  C      -9.592095      5.334960      8.286485
  C     -10.575475      5.963124      7.518483
  C     -10.813873      5.509655      6.219864
  Br    -12.140884      6.377442      5.158980
  C     -10.101444      4.446360      5.681547
  H      -1.281661     -0.530972      4.655106
  H      -4.036973     -2.825649      1.834321
  H      -3.581005     -5.228624      2.346046
  H      -2.859657     -5.900564      4.627848
  H      -3.050689     -1.790687      5.909034
  H      -4.910867      4.929739      3.761058
  H      -8.305348      8.149325      3.446239
  H     -10.094140      9.358716      4.713603
  H      -9.909474      9.619378      7.182197
  H      -6.171095      7.464304      7.119975
  H      -6.222973      2.240412      4.609471
  H      -8.071231      3.798113      8.350062
  H      -9.402145      5.686524      9.300093
  H     -11.146195      6.798334      7.921321
  H     -10.291936      4.088567      4.671375
  N      -3.852331      2.761517      3.165551
  N      -4.605353      2.118805      2.159310
  H      -5.578077      2.452749      2.180905
  H      -4.627141      0.989952      2.325813
  H      -4.229904      2.340783      1.224832
76
Coordinates from ORCA-job orca E -13839.428528490318
  N      -1.673110      1.493741      5.149177
  Mo     -3.389602      2.675127      4.932081
  N      -4.826535      2.012926      6.166189
  C      -4.607590      1.810373      7.601221
  C      -3.110448      1.817371      7.891523
  N      -2.483698      2.924817      7.134010
  C      -1.007983      2.830361      7.048613
  C      -0.577252      1.715147      6.085051
  C      -2.900134      4.259749      7.648811
  C      -2.878042      5.259706      6.503511
  N      -3.535173      4.643898      5.335329
  H       0.334754      2.023108      5.558423
  H      -0.355730      0.779404      6.617770
  H      -0.651639      3.793524      6.669072
  H      -0.563017      2.679984      8.046962
  H      -3.411345      6.179639      6.786181
  H      -1.849928      5.543947      6.212414
  H      -3.931933      4.170829      8.027416
  H      -2.257530      4.583166      8.493305
  H      -5.048447      0.853849      7.905676
  H      -5.145958      2.588262      8.158824
  H      -2.653917      0.876108      7.551968
  H      -2.921298      1.912254      8.975906
  C      -2.004581      0.296531      4.686093
  N      -3.228761      0.276586      4.198527
  C      -3.817936     -0.728750      3.496683
  O      -4.657000     -0.426841      2.604939
  C      -3.528528     -2.152642      3.791006
  C      -3.712370     -3.108603      2.781779
  C      -3.444901     -4.450044      3.043054
  C      -3.011066     -4.858972      4.307875
  C      -2.851011     -3.902930      5.309643
  Br     -2.282799     -4.442524      7.046471
  C      -3.102155     -2.554831      5.068184
  C      -4.534502      5.348274      4.716966
  N      -5.070769      6.418810      5.204278
  C      -6.084790      6.983321      4.394096
  O      -6.101244      6.886476      3.165328
  C      -7.141932      7.722478      5.146050
  C      -8.243655      8.233529      4.439379
  C      -9.254479      8.913337      5.115481
  C      -9.182741      9.094658      6.500467
  C      -8.082895      8.581144      7.190370
  Br     -7.977272      8.818833      9.079825
  C      -7.061697      7.896245      6.537511
  C      -6.108455      2.226318      5.741859
  N      -7.099610      2.473830      6.537057
  C      -8.321269      2.750850      5.878988
  O      -8.686132      2.175769      4.856094
  C      -9.101725      3.848306      6.513615
  C      -8.826960      4.300424      7.812537
  C      -9.551130      5.366136      8.346143
  C     -10.532060      6.007395      7.588181
  C     -10.792998      5.548170      6.295007
  Br    -12.118909      6.431827      5.247767
  C     -10.102548      4.470294      5.751506
  H      -1.296291     -0.545071      4.682590
  H      -4.056858     -2.785930      1.799353
  H      -3.575466     -5.193810      2.258311
  H      -2.807161     -5.910057      4.514418
  H      -3.007717     -1.832107      5.876473
  H      -4.898956      4.908282      3.783597
  H      -8.289128      8.084637      3.360525
  H     -10.113949      9.306327      4.568871
  H      -9.970847      9.627766      7.033194
  H      -6.204946      7.503207      7.083845
  H      -6.242148      2.241980      4.658247
  H      -8.052389      3.805327      8.395327
  H      -9.344689      5.720871      9.356006
  H     -11.082746      6.858531      7.993566
  H     -10.308082      4.110786      4.743644
  N      -3.856164      2.762504      3.189855
  N      -4.619886      2.129663      2.176640
  H      -5.608021      2.470443      2.193264
  H      -4.650776      1.002939      2.345113
  H      -4.237611      2.355568      1.241066
76
Coordinates from ORCA-job orca E -13839.429200805938
  N      -1.681383      1.495267      5.143117
  Mo     -3.398505      2.678712      4.923775
  N      -4.833913      2.014931      6.156970
  C      -4.616340      1.807663      7.594899
  C      -3.121403      1.822823      7.885676
  N      -2.491333      2.929517      7.127519
  C      -1.015557      2.831401      7.045386
  C      -0.584696      1.718389      6.076939
  C      -2.898632      4.267223      7.635261
  C      -2.876886      5.261132      6.490202
  N      -3.532351      4.648352      5.324527
  H       0.327693      2.030740      5.548021
  H      -0.360147      0.780969      6.607479
  H      -0.654942      3.798032      6.671283
  H      -0.574567      2.676665      8.044943
  H      -3.407843      6.182555      6.766947
  H      -1.850526      5.539373      6.201296
  H      -3.923131      4.189958      8.017940
  H      -2.250586      4.585465      8.468748
  H      -5.055804      0.844243      7.896238
  H      -5.158349      2.583550      8.159798
  H      -2.661909      0.883766      7.546558
  H      -2.933923      1.918291      8.969344
  C      -2.008736      0.298550      4.677550
  N      -3.234453      0.274933      4.184926
  C      -3.819735     -0.737604      3.488354
  O      -4.654919     -0.444405      2.591716
  C      -3.528238     -2.157869      3.793190
  C      -3.691189     -3.121522      2.785899
  C      -3.423017     -4.459775      3.059751
  C      -3.010717     -4.858412      4.334969
  C      -2.872381     -3.894678      5.334100
  Br     -2.337743     -4.421274      7.083870
  C      -3.123358     -2.549604      5.080216
  C      -4.525868      5.358236      4.702380
  N      -5.057338      6.431750      5.191773
  C      -6.062998      7.010113      4.382291
  O      -6.076509      6.928570      3.154915
  C      -7.119746      7.737136      5.140715
  C      -8.215770      8.259125      4.436642
  C      -9.227509      8.925679      5.119304
  C      -9.162775      9.082897      6.508366
  C      -8.068752      8.558060      7.195996
  Br     -7.976793      8.758691      9.095088
  C      -7.046118      7.886704      6.535931
  C      -6.115292      2.234177      5.732990
  N      -7.100690      2.481897      6.528131
  C      -8.316321      2.772933      5.866555
  O      -8.675153      2.210878      4.834538
  C      -9.103635      3.857943      6.513907
  C      -8.828851      4.300138      7.817979
  C      -9.567657      5.344982      8.366561
  C     -10.565246      5.973600      7.619303
  C     -10.824644      5.526588      6.320758
  Br    -12.175967      6.389683      5.290277
  C     -10.117212      4.471777      5.761226
  H      -1.300037     -0.543417      4.681603
  H      -4.019559     -2.806548      1.795699
  H      -3.536514     -5.210159      2.277276
  H      -2.807360     -5.906869      4.551586
  H      -3.047470     -1.821051      5.885714
  H      -4.884297      4.919735      3.757430
  H      -8.255636      8.129043      3.354564
  H     -10.083392      9.326573      4.575460
  H      -9.953251      9.603697      7.047187
  H      -6.194796      7.484180      7.080707
  H      -6.248461      2.263761      4.638360
  H      -8.044611      3.811867      8.393837
  H      -9.362142      5.690671      9.380675
  H     -11.131694      6.803191      8.038079
  H     -10.323598      4.119367      4.750328
  N      -3.857405      2.765353      3.184091
  N      -4.607452      2.127807      2.169320
  H      -5.584097      2.468150      2.176585
  H      -4.637432      0.998686      2.333596
  H      -4.218699      2.349599      1.240975
76
Coordinates from ORCA-job orca E -13839.429117464151
  N      -1.670640      1.516956      5.121366
  Mo     -3.397790      2.693402      4.910295
  N      -4.837128      2.031506      6.136413
  C      -4.628856      1.798538      7.568580
  C      -3.135935      1.818702      7.867230
  N      -2.503679      2.927632      7.118817
  C      -1.025784      2.837573      7.047894
  C      -0.579257      1.742055      6.063129
  C      -2.920567      4.261031      7.624677
  C      -2.877021      5.258734      6.485486
  N      -3.516525      4.660877      5.302962
  H       0.334555      2.074148      5.541541
  H      -0.346466      0.800014      6.581424
  H      -0.664832      3.812575      6.693118
  H      -0.593628      2.671200      8.048907
  H      -3.409345      6.179359      6.754924
  H      -1.844865      5.531575      6.217784
  H      -3.953488      4.185544      7.984612
  H      -2.287272      4.570642      8.472569
  H      -5.067666      0.828322      7.849516
  H      -5.177143      2.557800      8.142896
  H      -2.670434      0.887318      7.526821
  H      -2.955975      1.908697      8.949092
  C      -1.994179      0.314078      4.659308
  N      -3.229931      0.275726      4.170912
  C      -3.811895     -0.748440      3.486963
  O      -4.654067     -0.467553      2.594291
  C      -3.517137     -2.165121      3.802388
  C      -3.676024     -3.139084      2.800795
  C      -3.412429     -4.475818      3.085422
  C      -3.010008     -4.863222      4.365818
  C      -2.875234     -3.889054      5.358851
  Br     -2.357994     -4.401326      7.115445
  C      -3.120876     -2.545209      5.094194
  C      -4.493481      5.388238      4.670369
  N      -5.023346      6.457823      5.168262
  C      -6.013767      7.059878      4.358398
  O      -6.001945      7.020331      3.127423
  C      -7.090579      7.750287      5.126575
  C      -8.194153      8.263427      4.429370
  C      -9.225036      8.893097      5.121257
  C      -9.170219      9.025751      6.511510
  C      -8.067729      8.512378      7.191357
  Br     -7.987472      8.683430      9.091258
  C      -7.027413      7.874442      6.523023
  C      -6.119833      2.258286      5.715307
  N      -7.114327      2.484678      6.518084
  C      -8.329884      2.789988      5.857227
  O      -8.684919      2.247982      4.811031
  C      -9.118741      3.865107      6.524263
  C      -8.860922      4.265847      7.843531
  C      -9.597749      5.306320      8.409561
  C     -10.574908      5.973321      7.664942
  C     -10.817208      5.568762      6.351110
  Br    -12.137454      6.488903      5.323387
  C     -10.113574      4.516585      5.774222
  H      -1.280745     -0.524811      4.673533
  H      -3.999094     -2.833243      1.806847
  H      -3.523751     -5.234678      2.307614
  H      -2.811917     -5.910713      4.591211
  H      -3.050099     -1.808913      5.895004
  H      -4.836745      4.964292      3.720242
  H      -8.225781      8.154006      3.345776
  H     -10.087898      9.284911      4.583485
  H      -9.975735      9.517523      7.057597
  H      -6.170097      7.480211      7.062701
  H      -6.245796      2.308052      4.620053
  H      -8.091535      3.749286      8.417633
  H      -9.405452      5.619813      9.435148
  H     -11.137589      6.801776      8.097503
  H     -10.305071      4.199072      4.751764
  N      -3.880975      2.759133      3.179450
  N      -4.623974      2.101579      2.173788
  H      -5.601887      2.420346      2.199797
  H      -4.626037      0.971843      2.332823
  H      -4.253915      2.329023      1.238223
76
Coordinates from ORCA-job orca E -13839.429486185956
  N      -1.688093      1.508065      5.128503
  Mo     -3.413858      2.687139      4.923847
  N      -4.854480      2.027509      6.149709
  C      -4.634830      1.786211      7.582662
  C      -3.139553      1.803308      7.872213
  N      -2.512381      2.918606      7.124413
  C      -1.035350      2.826954      7.049312
  C      -0.592511      1.733375      6.063342
  C      -2.927218      4.252335      7.635180
  C      -2.879118      5.253454      6.497685
  N      -3.515468      4.655212      5.313371
  H       0.314423      2.066400      5.536498
  H      -0.353061      0.792011      6.579349
  H      -0.675102      3.800797      6.696071
  H      -0.601276      2.656020      8.048248
  H      -3.411379      6.174906      6.769760
  H      -1.846826      5.528521      6.231281
  H      -3.959765      4.176043      7.995911
  H      -2.294990      4.562024      8.483443
  H      -5.067238      0.811598      7.860230
  H      -5.182147      2.544377      8.168202
  H      -2.676030      0.869453      7.522230
  H      -2.952042      1.887406      8.957156
  C      -2.006944      0.307816      4.662719
  N      -3.233506      0.270153      4.167252
  C      -3.811127     -0.752988      3.479841
  O      -4.653597     -0.471701      2.585495
  C      -3.507516     -2.170053      3.789321
  C      -3.656666     -3.138173      2.783522
  C      -3.379343     -4.473897      3.061829
  C      -2.972331     -4.866009      4.340211
  C      -2.847770     -3.897959      5.337739
  Br     -2.321689     -4.416099      7.091907
  C      -3.107171     -2.555058      5.079323
  C      -4.484017      5.388972      4.674364
  N      -5.008700      6.462823      5.166042
  C      -5.989368      7.069254      4.347357
  O      -5.963541      7.030982      3.119271
  C      -7.073963      7.761787      5.100844
  C      -8.167474      8.275821      4.387028
  C      -9.207287      8.906221      5.064221
  C      -9.171505      9.038559      6.456682
  C      -8.078170      8.525286      7.153592
  Br     -8.020704      8.701643      9.055960
  C      -7.029511      7.885957      6.499613
  C      -6.136174      2.265801      5.733494
  N      -7.122966      2.497667      6.536223
  C      -8.338887      2.807424      5.880763
  O      -8.698946      2.269007      4.834617
  C      -9.125297      3.878942      6.552584
  C      -8.857299      4.283706      7.869067
  C      -9.594838      5.318269      8.440672
  C     -10.584107      5.974151      7.704692
  C     -10.837521      5.564107      6.393941
  Br    -12.178176      6.464384      5.379383
  C     -10.131848      4.519107      5.811255
  H      -1.294255     -0.531042      4.683495
  H      -3.981949     -2.828640      1.790921
  H      -3.482102     -5.227600      2.280374
  H      -2.762490     -5.912635      4.560422
  H      -3.042162     -1.823395      5.883442
  H      -4.825558      4.966761      3.721256
  H      -8.183465      8.167380      3.301965
  H     -10.062414      9.298666      4.513165
  H      -9.984189      9.531115      6.991098
  H      -6.179690      7.491299      7.052325
  H      -6.269793      2.321159      4.642425
  H      -8.079499      3.774661      8.436490
  H      -9.394638      5.634864      9.464243
  H     -11.148602      6.797161      8.141678
  H     -10.332909      4.196013      4.790937
  N      -3.898214      2.758689      3.190259
  N      -4.639734      2.103299      2.181726
  H      -5.622610      2.418369      2.200603
  H      -4.643481      0.971641      2.338712
  H      -4.264259      2.337156      1.251129
76
Coordinates from ORCA-job orca E -13839.429436019802
  N      -1.708218      1.494871      5.141510
  Mo     -3.428077      2.681812      4.930023
  N      -4.871948      2.030372      6.157260
  C      -4.655530      1.804454      7.589376
  C      -3.159938      1.815069      7.883758
  N      -2.520376      2.919814      7.132434
  C      -1.044230      2.815443      7.060431
  C      -0.610380      1.718764      6.074607
  C      -2.921372      4.257404      7.639933
  C      -2.872303      5.254425      6.499055
  N      -3.507982      4.652184      5.317345
  H       0.296427      2.047793      5.544374
  H      -0.373330      0.777051      6.591945
  H      -0.673489      3.786922      6.708902
  H      -0.613625      2.639361      8.061564
  H      -3.404706      6.176847      6.769596
  H      -1.839069      5.531052      6.232613
  H      -3.951531      4.187970      8.010170
  H      -2.280148      4.567162      8.482616
  H      -5.098541      0.841531      7.877513
  H      -5.194973      2.571156      8.158215
  H      -2.703336      0.878353      7.544200
  H      -2.974059      1.906768      8.965601
  C      -2.021012      0.299121      4.669593
  N      -3.236208      0.265955      4.160892
  C      -3.809753     -0.754788      3.469449
  O      -4.647479     -0.471128      2.572360
  C      -3.502712     -2.171337      3.774650
  C      -3.636749     -3.135741      2.763500
  C      -3.352021     -4.469533      3.039773
  C      -2.952823     -4.863205      4.321290
  C      -2.844150     -3.899020      5.324112
  Br     -2.328399     -4.419374      7.082215
  C      -3.110581     -2.557915      5.067756
  C      -4.471959      5.385904      4.672224
  N      -4.993531      6.466246      5.156559
  C      -5.967235      7.072320      4.329331
  O      -5.925342      7.042534      3.097310
  C      -7.059907      7.759825      5.076267
  C      -8.157273      8.259511      4.358479
  C      -9.202745      8.884716      5.029905
  C      -9.167062      9.028942      6.419685
  C      -8.068583      8.531897      7.120066
  Br     -8.004047      8.736375      9.016227
  C      -7.016688      7.894180      6.472670
  C      -6.152553      2.266643      5.738987
  N      -7.137262      2.496670      6.542280
  C      -8.350959      2.815624      5.889248
  O      -8.710619      2.291230      4.839237
  C      -9.134804      3.880809      6.574080
  C      -8.855491      4.278765      7.891421
  C      -9.590420      5.306962      8.477305
  C     -10.589891      5.961963      7.755331
  C     -10.855089      5.558254      6.443917
  Br    -12.210547      6.458027      5.449424
  C     -10.150363      4.521351      5.846172
  H      -1.312601     -0.542424      4.697255
  H      -3.955440     -2.824905      1.768484
  H      -3.441981     -5.220375      2.254387
  H      -2.736764     -5.908205      4.539723
  H      -3.056540     -1.828949      5.875314
  H      -4.813401      4.956030      3.714336
  H      -8.172008      8.143431      3.275304
  H     -10.061635      9.265111      4.476303
  H      -9.982495      9.520208      6.948770
  H      -6.162600      7.512537      7.027997
  H      -6.282505      2.329194      4.643886
  H      -8.070700      3.769614      8.448375
  H      -9.380831      5.618859      9.501606
  H     -11.153210      6.779785      8.203491
  H     -10.359819      4.204080      4.824424
  N      -3.893487      2.765029      3.193537
  N      -4.629903      2.112788      2.176663
  H      -5.609931      2.443699      2.180724
  H      -4.647980      0.980700      2.333228
  H      -4.239446      2.337977      1.247538
76
Coordinates from ORCA-job orca E -13839.429631489218
  N      -1.703802      1.506042      5.133201
  Mo     -3.426812      2.690235      4.930299
  N      -4.870562      2.042255      6.156783
  C      -4.650758      1.797152      7.587889
  C      -3.155428      1.805116      7.879685
  N      -2.519557      2.916320      7.134499
  C      -1.042860      2.814760      7.062650
  C      -0.604877      1.727081      6.065016
  C      -2.926870      4.251835      7.647471
  C      -2.871482      5.256148      6.512477
  N      -3.497708      4.658096      5.322042
  H       0.298492      2.063765      5.534074
  H      -0.361969      0.781551      6.574534
  H      -0.673065      3.791287      6.721492
  H      -0.614738      2.629152      8.063298
  H      -3.407961      6.176333      6.783391
  H      -1.837393      5.535729      6.254784
  H      -3.960235      4.179123      8.008574
  H      -2.293101      4.557223      8.497791
  H      -5.089167      0.826533      7.864262
  H      -5.192259      2.557413      8.171558
  H      -2.697527      0.869505      7.530902
  H      -2.968260      1.888035      8.963915
  C      -2.016666      0.307274      4.660252
  N      -3.239825      0.267985      4.153845
  C      -3.816586     -0.755935      3.468296
  O      -4.663458     -0.474407      2.578902
  C      -3.504135     -2.172679      3.773049
  C      -3.634861     -3.137701      2.761096
  C      -3.347528     -4.472508      3.035826
  C      -2.949963     -4.866642      4.316609
  C      -2.844384     -3.901639      5.320088
  Br     -2.331307     -4.423078      7.077272
  C      -3.112654     -2.559389      5.065226
  C      -4.453775      5.396679      4.668645
  N      -4.976733      6.476337      5.150047
  C      -5.942756      7.087316      4.318235
  O      -5.886852      7.067228      3.089772
  C      -7.045349      7.764814      5.057249
  C      -8.134558      8.266147      4.329063
  C      -9.191805      8.879395      4.992384
  C      -9.176533      9.009622      6.384765
  C      -8.085663      8.511784      7.095953
  Br     -8.048447      8.699353      8.996559
  C      -7.021917      7.885631      6.456067
  C      -6.152287      2.286277      5.744762
  N      -7.135817      2.508728      6.550700
  C      -8.351183      2.831589      5.901769
  O      -8.711507      2.311854      4.847560
  C      -9.137238      3.890922      6.592694
  C      -8.863257      4.277868      7.913933
  C      -9.602836      5.299173      8.505667
  C     -10.601513      5.958320      7.785968
  C     -10.860740      5.566306      6.470414
  Br    -12.214374      6.472652      5.478851
  C     -10.151427      4.536185      5.866702
  H      -1.305986     -0.532517      4.690897
  H      -3.953752     -2.826742      1.766704
  H      -3.435154     -5.223883      2.249721
  H      -2.732679     -5.912621      4.534048
  H      -3.061393     -1.830376      5.873361
  H      -4.785460      4.969823      3.710287
  H      -8.133413      8.161215      3.244138
  H     -10.044706      9.260539      4.430719
  H     -10.002346      9.490186      6.907673
  H      -6.174707      7.502087      7.019789
  H      -6.286610      2.358301      4.654540
  H      -8.079588      3.765077      8.469515
  H      -9.398153      5.601722      9.533248
  H     -11.168495      6.770509      8.239140
  H     -10.355891      4.228187      4.841900
  N      -3.907169      2.767466      3.194213
  N      -4.644506      2.102851      2.185006
  H      -5.630073      2.419577      2.194502
  H      -4.649089      0.971772      2.342758
  H      -4.263263      2.333228      1.255133
76
Coordinates from ORCA-job orca E -13839.429586988064
  N      -1.711709      1.510786      5.123246
  Mo     -3.440160      2.692773      4.925158
  N      -4.890374      2.045874      6.146469
  C      -4.666065      1.777507      7.575918
  C      -3.169578      1.789364      7.863497
  N      -2.537622      2.907786      7.123637
  C      -1.060172      2.811967      7.055510
  C      -0.614602      1.734592      6.057133
  C      -2.947924      4.240412      7.636033
  C      -2.872181      5.245122      6.504769
  N      -3.489887      4.659882      5.304739
  H       0.287204      2.079900      5.531196
  H      -0.365362      0.791845      6.561951
  H      -0.693879      3.787253      6.721383
  H      -0.633358      2.623673      8.052955
  H      -3.403631      6.168146      6.769102
  H      -1.834310      5.515508      6.260691
  H      -3.985395      4.172588      7.982137
  H      -2.324233      4.539775      8.493605
  H      -5.096600      0.795982      7.836521
  H      -5.212961      2.525663      8.177375
  H      -2.708306      0.856946      7.505568
  H      -2.980669      1.864152      8.949432
  C      -2.019003      0.309481      4.654549
  N      -3.239345      0.261485      4.149162
  C      -3.809422     -0.769177      3.470295
  O      -4.656237     -0.497823      2.576677
  C      -3.489313     -2.182130      3.779568
  C      -3.613041     -3.149511      2.770594
  C      -3.314452     -4.479768      3.049149
  C      -2.911878     -4.867325      4.331127
  C      -2.813803     -3.900500      5.331894
  Br     -2.293931     -4.412896      7.090977
  C      -3.093585     -2.562554      5.073060
  C      -4.427991      5.420970      4.645400
  N      -4.940013      6.500176      5.134410
  C      -5.892449      7.135074      4.304982
  O      -5.819486      7.145264      3.077587
  C      -7.010742      7.788117      5.048320
  C      -8.105787      8.282719      4.322254
  C      -9.178919      8.869712      4.989969
  C      -9.172084      8.983853      6.383897
  C      -8.074400      8.495490      7.092489
  Br     -8.046922      8.664630      8.994929
  C      -6.996328      7.891965      6.448775
  C      -6.171154      2.305457      5.739402
  N      -7.156443      2.519883      6.549925
  C      -8.372235      2.851320      5.903112
  O      -8.733455      2.342545      4.842742
  C      -9.158286      3.904319      6.604312
  C      -8.889156      4.274308      7.930826
  C      -9.628222      5.291397      8.531838
  C     -10.621042      5.963800      7.816249
  C     -10.875403      5.588664      6.495146
  Br    -12.219690      6.514678      5.508707
  C     -10.167768      4.561461      5.882468
  H      -1.305573     -0.528164      4.692884
  H      -3.934574     -2.843711      1.775151
  H      -3.396072     -5.232544      2.264982
  H      -2.685098     -5.909692      4.551387
  H      -3.046778     -1.831565      5.878713
  H      -4.755460      5.012075      3.684234
  H      -8.097475      8.191734      3.235806
  H     -10.037315      9.243339      4.430116
  H     -10.010214      9.444320      6.909949
  H      -6.144622      7.514286      7.011262
  H      -6.305508      2.393124      4.650170
  H      -8.109576      3.751718      8.482972
  H      -9.427406      5.580294      9.563522
  H     -11.187400      6.773035      8.276906
  H     -10.369526      4.265287      4.853673
  N      -3.937064      2.754791      3.196078
  N      -4.667817      2.081808      2.191204
  H      -5.653926      2.382170      2.212125
  H      -4.655753      0.948265      2.342304
  H      -4.297352      2.319393      1.259848
76
Coordinates from ORCA-job orca E -13839.429719942897
  N      -1.708761      1.510952      5.124051
  Mo     -3.435125      2.695097      4.923435
  N      -4.884746      2.048734      6.146095
  C      -4.664303      1.789502      7.574936
  C      -3.168403      1.797111      7.866351
  N      -2.532028      2.911564      7.125675
  C      -1.054531      2.812205      7.058543
  C      -0.610669      1.733173      6.056353
  C      -2.942331      4.245155      7.639169
  C      -2.872226      5.250870      6.508299
  N      -3.488383      4.660980      5.307809
  H       0.291408      2.077750      5.528136
  H      -0.362534      0.787534      6.560504
  H      -0.684356      3.789797      6.726375
  H      -0.629962      2.620598      8.058045
  H      -3.408606      6.171689      6.775134
  H      -1.834979      5.528077      6.262951
  H      -3.979504      4.174680      7.989351
  H      -2.316602      4.546654      8.495797
  H      -5.100580      0.815058      7.841991
  H      -5.207828      2.542884      8.165677
  H      -2.709631      0.862942      7.513470
  H      -2.982025      1.875454      8.951504
  C      -2.017475      0.310659      4.653160
  N      -3.239188      0.265248      4.145320
  C      -3.811248     -0.764187      3.466057
  O      -4.659294     -0.491159      2.573975
  C      -3.494874     -2.178031      3.777880
  C      -3.616237     -3.147025      2.769338
  C      -3.323403     -4.478542      3.050747
  C      -2.929833     -4.865657      4.334989
  C      -2.834113     -3.896980      5.335202
  Br     -2.327508     -4.408946      7.097396
  C      -3.107480     -2.557739      5.073498
  C      -4.429048      5.417352      4.647779
  N      -4.943773      6.497488      5.135177
  C      -5.897670      7.128575      4.305096
  O      -5.825415      7.136149      3.077865
  C      -7.013242      7.783998      5.047434
  C      -8.106951      8.280148      4.321554
  C      -9.176833      8.869469      4.989075
  C      -9.168358      8.983781      6.382551
  C      -8.071628      8.494061      7.090886
  Br     -8.039974      8.665695      8.992619
  C      -6.996943      7.888209      6.447195
  C      -6.165906      2.304154      5.737782
  N      -7.150736      2.517240      6.547065
  C      -8.366381      2.846650      5.900241
  O      -8.725102      2.338900      4.839470
  C      -9.155205      3.896023      6.603009
  C      -8.883455      4.268029      7.928650
  C      -9.624888      5.282022      8.531639
  C     -10.623216      5.948887      7.819022
  C     -10.880218      5.571651      6.498744
  Br    -12.231505      6.491421      5.516245
  C     -10.169500      4.548276      5.883781
  H      -1.304626     -0.527217      4.689090
  H      -3.931642     -2.841705      1.772083
  H      -3.403177     -5.232718      2.267018
  H      -2.708314     -5.909181      4.557456
  H      -3.063251     -1.825233      5.878436
  H      -4.753843      5.004460      3.682094
  H      -8.099965      8.188848      3.235457
  H     -10.034324      9.244659      4.429640
  H     -10.003803      9.446406      6.908163
  H      -6.146050      7.509188      7.009234
  H      -6.299912      2.390842      4.649100
  H      -8.099623      3.749716      8.478560
  H      -9.421635      5.572947      9.562749
  H     -11.191123      6.756337      8.281167
  H     -10.372385      4.251492      4.855246
  N      -3.925520      2.763060      3.190910
  N      -4.657775      2.087876      2.185503
  H      -5.644542      2.392051      2.198764
  H      -4.651472      0.955260      2.341153
  H      -4.281978      2.321180      1.254186
76
Coordinates from ORCA-job orca E -13839.429731252356
  N      -1.713223      1.505939      5.130102
  Mo     -3.433637      2.696416      4.926130
  N      -4.886845      2.057893      6.149485
  C      -4.666933      1.800204      7.579604
  C      -3.171389      1.801008      7.873123
  N      -2.528984      2.910345      7.132028
  C      -1.052465      2.803016      7.066912
  C      -0.614157      1.723019      6.062930
  C      -2.932620      4.245851      7.644141
  C      -2.863880      5.253178      6.513342
  N      -3.480259      4.663180      5.314281
  H       0.288757      2.063538      5.534290
  H      -0.370213      0.775511      6.567076
  H      -0.676425      3.780300      6.737227
  H      -0.630474      2.606801      8.067989
  H      -3.400290      6.173793      6.779769
  H      -1.827649      5.530946      6.267827
  H      -3.968002      4.178583      7.997479
  H      -2.303045      4.544342      8.499487
  H      -5.108081      0.828465      7.849580
  H      -5.206528      2.558784      8.168205
  H      -2.716645      0.864672      7.523300
  H      -2.985365      1.880714      8.957417
  C      -2.024048      0.307108      4.657167
  N      -3.244516      0.266718      4.144610
  C      -3.819657     -0.759077      3.463693
  O      -4.666296     -0.481521      2.572601
  C      -3.502091     -2.173494      3.771358
  C      -3.620777     -3.139977      2.759863
  C      -3.323503     -4.471314      3.037872
  C      -2.928254     -4.860317      4.321467
  C      -2.835417     -3.894086      5.324490
  Br     -2.325388     -4.408619      7.085636
  C      -3.113106     -2.555086      5.066210
  C      -4.419677      5.417277      4.649771
  N      -4.935252      6.499677      5.129351
  C      -5.888918      7.125343      4.294462
  O      -5.809263      7.134810      3.066192
  C      -7.009978      7.776760      5.031160
  C      -8.104366      8.264373      4.300427
  C      -9.179573      8.848641      4.962930
  C      -9.175761      8.966727      6.356288
  C      -8.078208      8.485599      7.069575
  Br     -8.050821      8.665618      8.970617
  C      -6.998618      7.883993      6.430804
  C      -6.168072      2.313511      5.743239
  N      -7.151417      2.522799      6.553838
  C      -8.367981      2.854292      5.910044
  O      -8.728124      2.349318      4.848585
  C      -9.156451      3.901505      6.616751
  C      -8.881966      4.271121      7.942659
  C      -9.625044      5.280747      8.550056
  C     -10.627886      5.945559      7.841782
  C     -10.886751      5.571352      6.520975
  Br    -12.243657      6.489049      5.544288
  C     -10.174212      4.552728      5.901392
  H      -1.313204     -0.532106      4.691187
  H      -3.937376     -2.833172      1.763145
  H      -3.400724     -5.223636      2.251996
  H      -2.702820     -5.903551      4.541264
  H      -3.069695     -1.824511      5.873252
  H      -4.743981      4.998230      3.688224
  H      -8.093716      8.170524      3.214649
  H     -10.037673      9.217147      4.399926
  H     -10.015125      9.426184      6.877630
  H      -6.147255      7.511403      6.996477
  H      -6.301082      2.406289      4.652555
  H      -8.095305      3.753655      8.489521
  H      -9.420389      5.569112      9.581654
  H     -11.197830      6.748390      8.307705
  H     -10.378698      4.258224      4.872442
  N      -3.917721      2.768443      3.191668
  N      -4.648881      2.093635      2.184156
  H      -5.635688      2.406921      2.193274
  H      -4.647888      0.962522      2.341088
  H      -4.269815      2.321215      1.252414
76
Coordinates from ORCA-job orca E -13839.429775286129
  N      -1.714867      1.509229      5.126437
  Mo     -3.435970      2.700510      4.921317
  N      -4.891018      2.062300      6.143309
  C      -4.672323      1.802058      7.572742
  C      -3.176995      1.801964      7.866655
  N      -2.532712      2.911659      7.127092
  C      -1.055883      2.804342      7.064575
  C      -0.615578      1.726846      6.058511
  C      -2.937639      4.246782      7.639603
  C      -2.862411      5.254049      6.509530
  N      -3.474130      4.665530      5.306467
  H       0.286930      2.069913      5.530156
  H      -0.369906      0.779039      6.560622
  H      -0.678669      3.782115      6.738739
  H      -0.636335      2.605359      8.065483
  H      -3.400085      6.174608      6.773962
  H      -1.824222      5.532223      6.269355
  H      -3.975575      4.179656      7.989140
  H      -2.311230      4.544962      8.498208
  H      -5.114229      0.830142      7.841286
  H      -5.212238      2.559815      8.161666
  H      -2.722576      0.865375      7.516640
  H      -2.992456      1.881101      8.951415
  C      -2.023528      0.310501      4.653324
  N      -3.242521      0.268178      4.138844
  C      -3.815468     -0.760462      3.460831
  O      -4.662911     -0.486713      2.568893
  C      -3.498647     -2.173958      3.774319
  C      -3.612617     -3.143991      2.765323
  C      -3.318428     -4.474833      3.049008
  C      -2.931474     -4.859955      4.335778
  C      -2.843511     -3.890161      5.336297
  Br     -2.346446     -4.399637      7.101950
  C      -3.117828     -2.551590      5.072298
  C      -4.406626      5.426713      4.638790
  N      -4.918245      6.510064      5.120967
  C      -5.867405      7.144095      4.288011
  O      -5.781542      7.166076      3.061325
  C      -6.993474      7.784117      5.026843
  C      -8.089830      8.269923      4.298099
  C      -9.170185      8.840749      4.963759
  C      -9.169111      8.948428      6.357893
  C      -8.068799      8.470836      7.068984
  Br     -8.043153      8.639505      8.971382
  C      -6.984644      7.881157      6.427054
  C      -6.171863      2.321912      5.737818
  N      -7.156376      2.526319      6.549241
  C      -8.372923      2.859580      5.906221
  O      -8.730393      2.361662      4.840914
  C      -9.164410      3.899942      6.620055
  C      -8.890649      4.261787      7.948251
  C      -9.636364      5.265600      8.562549
  C     -10.641066      5.932570      7.858930
  C     -10.898898      5.566410      6.535575
  Br    -12.257131      6.488773      5.564758
  C     -10.183965      4.553332      5.909100
  H      -1.310894     -0.527360      4.687194
  H      -3.923426     -2.840478      1.766036
  H      -3.392104     -5.229905      2.264964
  H      -2.709086     -5.902992      4.559938
  H      -3.079235     -1.818068      5.876981
  H      -4.727947      5.012446      3.673543
  H      -8.076965      8.184597      3.211610
  H     -10.030415      9.206843      4.402640
  H     -10.012704      9.397390      6.881424
  H      -6.131605      7.510198      6.991054
  H      -6.304739      2.420027      4.649534
  H      -8.102283      3.742833      8.491315
  H      -9.432166      5.547863      9.596014
  H     -11.212912      6.731180      8.330366
  H     -10.387509      4.265084      4.878145
  N      -3.920327      2.771409      3.186411
  N      -4.649899      2.092488      2.179914
  H      -5.636081      2.402366      2.185954
  H      -4.648205      0.961860      2.338246
  H      -4.269216      2.318261      1.248526
76
Coordinates from ORCA-job orca E -13839.429790231838
  N      -1.710694      1.512813      5.122552
  Mo     -3.430782      2.708176      4.915205
  N      -4.891156      2.070721      6.134111
  C      -4.673888      1.805953      7.562439
  C      -3.178787      1.800805      7.857692
  N      -2.531887      2.911454      7.120845
  C      -1.054684      2.803731      7.062005
  C      -0.611503      1.729466      6.054381
  C      -2.939817      4.245969      7.633783
  C      -2.859660      5.254620      6.507704
  N      -3.464442      4.670282      5.297607
  H       0.291099      2.075015      5.527675
  H      -0.364717      0.781207      6.553728
  H      -0.676278      3.781028      6.740903
  H      -0.638033      2.601365      8.062041
  H      -3.399822      6.174201      6.771428
  H      -1.820760      5.534975      6.274225
  H      -3.978643      4.179295      7.978068
  H      -2.318525      4.543008      8.494196
  H      -5.118520      0.836181      7.829495
  H      -5.212751      2.563514      8.149808
  H      -2.725949      0.862879      7.506489
  H      -2.996556      1.877511      8.944064
  C      -2.022001      0.313704      4.650721
  N      -3.243075      0.271908      4.136292
  C      -3.817386     -0.758175      3.462351
  O      -4.662819     -0.486541      2.566540
  C      -3.504739     -2.171528      3.781138
  C      -3.617075     -3.143321      2.774570
  C      -3.325843     -4.473354      3.063045
  C      -2.943702     -4.856055      4.352423
  C      -2.858103     -3.884756      5.350814
  Br     -2.368351     -4.390694      7.120334
  C      -3.129058     -2.546905      5.081867
  C      -4.386710      5.442950      4.625379
  N      -4.894238      6.525566      5.113022
  C      -5.837214      7.171798      4.282054
  O      -5.742075      7.211339      3.057804
  C      -6.973650      7.793674      5.022079
  C      -8.076327      8.269033      4.294802
  C      -9.167027      8.818824      4.963038
  C      -9.168914      8.918666      6.357539
  C      -8.061128      8.454325      7.066768
  Br     -8.035865      8.617061      8.968995
  C      -6.967680      7.882928      6.422583
  C      -6.171287      2.338268      5.730252
  N      -7.157256      2.533439      6.543410
  C      -8.374883      2.867145      5.901841
  O      -8.730085      2.375083      4.832236
  C      -9.173033      3.896274      6.623803
  C      -8.903105      4.247744      7.954777
  C      -9.654231      5.243192      8.576386
  C     -10.660088      5.912858      7.877217
  C     -10.913723      5.557000      6.550564
  Br    -12.271378      6.485503      5.584684
  C     -10.194318      4.551198      5.917077
  H      -1.307686     -0.523108      4.679777
  H      -3.923697     -2.841995      1.773069
  H      -3.397553     -5.229366      2.280471
  H      -2.723523     -5.898519      4.580038
  H      -3.091913     -1.811315      5.884277
  H      -4.700811      5.039532      3.650397
  H      -8.060968      8.190924      3.207766
  H     -10.032965      9.175155      4.403423
  H     -10.020471      9.352228      6.882363
  H      -6.109140      7.521070      6.985152
  H      -6.304299      2.447943      4.642807
  H      -8.112829      3.727715      8.493776
  H      -9.452728      5.517467      9.612111
  H     -11.235639      6.705986      8.354557
  H     -10.394687      4.270643      4.883674
  N      -3.918450      2.775081      3.180810
  N      -4.646616      2.090810      2.177524
  H      -5.633901      2.395832      2.183579
  H      -4.641858      0.959811      2.338284
  H      -4.265412      2.314331      1.245399
76
Coordinates from ORCA-job orca E -13839.429824590627
  N      -1.714152      1.513854      5.121153
  Mo     -3.432382      2.711858      4.913264
  N      -4.896530      2.078446      6.129940
  C      -4.680080      1.809050      7.558320
  C      -3.185284      1.801601      7.854632
  N      -2.534728      2.911016      7.119488
  C      -1.057886      2.801010      7.064443
  C      -0.614519      1.729525      6.052897
  C      -2.940296      4.245939      7.631790
  C      -2.852905      5.255311      6.505549
  N      -3.455833      4.673319      5.294155
  H       0.287499      2.077345      5.526243
  H      -0.366750      0.779629      6.549564
  H      -0.676530      3.779972      6.748619
  H      -0.644685      2.593534      8.065631
  H      -3.391664      6.175980      6.767389
  H      -1.812497      5.533070      6.275737
  H      -3.981024      4.181567      7.972501
  H      -2.320792      4.540575      8.495614
  H      -5.126322      0.838351      7.823119
  H      -5.218550      2.566257      8.148434
  H      -2.733539      0.863373      7.504151
  H      -3.004257      1.878105      8.940737
  C      -2.024443      0.315473      4.648747
  N      -3.242559      0.273768      4.132474
  C      -3.815631     -0.757596      3.459500
  O      -4.662085     -0.487322      2.564398
  C      -3.502634     -2.170414      3.781251
  C      -3.613665     -3.144488      2.776376
  C      -3.323282     -4.474549      3.067477
  C      -2.943868     -4.854957      4.357736
  C      -2.859257     -3.881187      5.354287
  Br     -2.373310     -4.384032      7.125024
  C      -3.128994     -2.543268      5.082723
  C      -4.372159      5.450560      4.619227
  N      -4.877125      6.534101      5.106104
  C      -5.816769      7.184835      4.275043
  O      -5.712328      7.237711      3.051768
  C      -6.959819      7.794642      5.013923
  C      -8.063354      8.264994      4.285153
  C      -9.160785      8.801074      4.952634
  C      -9.168680      8.892670      6.348001
  C      -8.059645      8.434492      7.058845
  Br     -8.041675      8.587748      8.962597
  C      -6.959507      7.876119      6.415176
  C      -6.176004      2.350650      5.728272
  N      -7.161764      2.541211      6.542151
  C      -8.379202      2.878337      5.902336
  O      -8.732990      2.393711      4.829296
  C      -9.179067      3.901484      6.630988
  C      -8.908126      4.246740      7.963787
  C      -9.661130      5.236795      8.591711
  C     -10.669901      5.907091      7.897161
  C     -10.924591      5.557129      6.568738
  Br    -12.286608      6.485857      5.609196
  C     -10.203392      4.556910      5.928918
  H      -1.309479     -0.520812      4.677410
  H      -3.918665     -2.845148      1.774181
  H      -3.394115     -5.232345      2.286210
  H      -2.724774     -5.897495      4.587462
  H      -3.092751     -1.805858      5.883772
  H      -4.684945      5.048042      3.646712
  H      -8.043498      8.193653      3.197645
  H     -10.027641      9.152786      4.391978
  H     -10.025983      9.315007      6.872112
  H      -6.100337      7.518320      6.978873
  H      -6.308410      2.468170      4.641411
  H      -8.115484      3.726321      8.499031
  H      -9.458779      5.506417      9.628875
  H     -11.246836      6.696082      8.379511
  H     -10.404708      4.280783      4.894262
  N      -3.920347      2.778305      3.178574
  N      -4.648005      2.092357      2.175006
  H      -5.634887      2.397485      2.178324
  H      -4.644458      0.962202      2.337714
  H      -4.266107      2.313300      1.242654
76
Coordinates from ORCA-job orca E -13839.429838111913
  N      -1.714669      1.510687      5.127418
  Mo     -3.427467      2.714141      4.914267
  N      -4.893007      2.086254      6.131270
  C      -4.677739      1.820929      7.561548
  C      -3.183691      1.809022      7.858639
  N      -2.529150      2.914661      7.122244
  C      -1.053132      2.799173      7.067703
  C      -0.614392      1.724049      6.059097
  C      -2.929958      4.251481      7.632984
  C      -2.842959      5.259795      6.504779
  N      -3.448414      4.677115      5.295526
  H       0.288478      2.066615      5.531581
  H      -0.370270      0.774857      6.558098
  H      -0.668764      3.775812      6.749614
  H      -0.640553      2.592190      8.069250
  H      -3.380320      6.181091      6.766193
  H      -1.802430      5.536255      6.273561
  H      -3.970379      4.189374      7.976190
  H      -2.307489      4.545763      8.496013
  H      -5.127731      0.851853      7.830345
  H      -5.213773      2.583480      8.150351
  H      -2.734658      0.868732      7.510202
  H      -3.002758      1.886984      8.944357
  C      -2.028090      0.313572      4.654127
  N      -3.245372      0.276942      4.135819
  C      -3.821683     -0.751803      3.461223
  O      -4.665391     -0.477324      2.565998
  C      -3.511809     -2.165550      3.780421
  C      -3.625649     -3.137947      2.773709
  C      -3.337714     -4.468964      3.062684
  C      -2.957898     -4.851812      4.352591
  C      -2.870508     -3.879557      5.350833
  Br     -2.383803     -4.385777      7.120753
  C      -3.137961     -2.540819      5.081469
  C      -4.365375      5.451628      4.619045
  N      -4.871626      6.536144      5.102258
  C      -5.813593      7.182092      4.269855
  O      -5.708784      7.234628      3.046283
  C      -6.958405      7.788621      5.007726
  C      -8.065307      8.249757      4.278546
  C      -9.164908      8.781343      4.945258
  C      -9.171538      8.878107      6.340312
  C      -8.059130      8.429354      7.051653
  Br     -8.039766      8.589617      8.954968
  C      -6.956710      7.875457      6.408774
  C      -6.172221      2.356059      5.728525
  N      -7.159470      2.543200      6.541549
  C      -8.378180      2.878108      5.903296
  O      -8.731739      2.393921      4.830305
  C      -9.179844      3.899339      6.633798
  C      -8.909232      4.242880      7.967066
  C      -9.665478      5.228922      8.597105
  C     -10.677162      5.896935      7.904280
  C     -10.930896      5.549554      6.575359
  Br    -12.297442      6.474530      5.618362
  C     -10.206453      4.553387      5.933356
  H      -1.315513     -0.524791      4.679522
  H      -3.931023     -2.836601      1.771915
  H      -3.410812     -5.225663      2.280138
  H      -2.740558     -5.894928      4.580784
  H      -3.099354     -1.804770      5.883969
  H      -4.678937      5.044454      3.648297
  H      -8.046488      8.174808      3.191341
  H     -10.034405      9.125559      4.384354
  H     -10.030747      9.296779      6.863818
  H      -6.094871      7.525157      6.972729
  H      -6.302544      2.473140      4.643111
  H      -8.114987      3.723418      8.501170
  H      -9.464039      5.496380      9.634650
  H     -11.257386      6.681628      8.388477
  H     -10.407372      4.278806      4.898503
  N      -3.907211      2.783467      3.177914
  N      -4.634210      2.102415      2.171262
  H      -5.617881      2.418191      2.170075
  H      -4.639034      0.973578      2.335312
  H      -4.246533      2.316660      1.240227
76
Coordinates from ORCA-job orca E -13839.429860845079
  N      -1.711898      1.511737      5.128861
  Mo     -3.422715      2.718074      4.915652
  N      -4.890942      2.092821      6.130509
  C      -4.676699      1.825511      7.560601
  C      -3.182741      1.810703      7.858675
  N      -2.525762      2.915810      7.123485
  C      -1.049980      2.798610      7.070390
  C      -0.611353      1.724316      6.060482
  C      -2.924911      4.253324      7.633813
  C      -2.835268      5.261848      6.505880
  N      -3.440689      4.680547      5.296114
  H       0.291000      2.067919      5.532760
  H      -0.366555      0.774474      6.558103
  H      -0.664268      3.775137      6.753923
  H      -0.638609      2.589532      8.072071
  H      -3.371271      6.183906      6.767709
  H      -1.794421      5.536567      6.275239
  H      -3.965231      4.193272      7.975559
  H      -2.303298      4.546589      8.496931
  H      -5.129046      0.857724      7.828830
  H      -5.211581      2.588334      8.149220
  H      -2.734955      0.869800      7.510239
  H      -3.002798      1.887781      8.944751
  C      -2.027876      0.315134      4.655474
  N      -3.245346      0.280635      4.138425
  C      -3.823686     -0.747175      3.463508
  O      -4.667589     -0.470579      2.569032
  C      -3.516728     -2.162016      3.781744
  C      -3.636064     -3.133386      2.774850
  C      -3.352137     -4.465838      3.062271
  C      -2.970805     -4.851123      4.350945
  C      -2.877573     -3.879742      5.349404
  Br     -2.388425     -4.389100      7.117736
  C      -3.141042     -2.539643      5.081567
  C      -4.355003      5.456879      4.618176
  N      -4.862045      6.540771      5.101262
  C      -5.802965      7.187249      4.267698
  O      -5.692664      7.246070      3.045004
  C      -6.953730      7.785248      5.003472
  C      -8.063299      8.236464      4.272066
  C      -9.168600      8.759079      4.936506
  C      -9.178230      8.857148      6.331514
  C      -8.063072      8.418961      7.045202
  Br     -8.047798      8.581583      8.948166
  C      -6.954919      7.873794      6.404685
  C      -6.169366      2.365123      5.727747
  N      -7.157273      2.547958      6.540536
  C      -8.375298      2.884197      5.902496
  O      -8.727016      2.403559      4.827094
  C      -9.179822      3.900890      6.636076
  C      -8.910481      4.241250      7.970647
  C      -9.669287      5.223601      8.603183
  C     -10.682361      5.890881      7.911639
  C     -10.935196      5.546248      6.581633
  Br    -12.304318      6.469371      5.626518
  C     -10.208081      4.553938      5.937172
  H      -1.316481     -0.524328      4.678887
  H      -3.942773     -2.830191      1.774048
  H      -3.429876     -5.221699      2.279431
  H      -2.756713     -5.895341      4.578024
  H      -3.098036     -1.804366      5.884457
  H      -4.666660      5.050788      3.646880
  H      -8.042142      8.161001      3.184881
  H     -10.040147      9.095133      4.373765
  H     -10.042020      9.268593      6.853108
  H      -6.090880      7.531719      6.970421
  H      -6.298828      2.488511      4.641138
  H      -8.114998      3.722445      8.503551
  H      -9.468607      5.488819      9.641670
  H     -11.264519      6.672858      8.397694
  H     -10.408276      4.281411      4.901503
  N      -3.903648      2.787036      3.178872
  N      -4.632352      2.106820      2.172766
  H      -5.616306      2.423720      2.171032
  H      -4.639460      0.978241      2.339015
  H      -4.243459      2.319618      1.241712
76
Coordinates from ORCA-job orca E -13839.429886642672
  N      -1.705728      1.513232      5.129584
  Mo     -3.410808      2.727245      4.913831
  N      -4.886047      2.109130      6.124101
  C      -4.675106      1.838945      7.553974
  C      -3.181765      1.816813      7.854956
  N      -2.518622      2.919986      7.121826
  C      -1.043062      2.797891      7.072986
  C      -0.604702      1.724530      6.060463
  C      -2.914521      4.259322      7.630655
  C      -2.818015      5.267377      6.503160
  N      -3.423109      4.689742      5.291264
  H       0.297022      2.069844      5.532080
  H      -0.358820      0.773276      6.555883
  H      -0.652956      3.774785      6.760338
  H      -0.635468      2.584331      8.075800
  H      -3.350680      6.191464      6.765174
  H      -1.775731      5.537614      6.274736
  H      -3.955945      4.203553      7.968266
  H      -2.295171      4.550580      8.495401
  H      -5.133163      0.874138      7.821569
  H      -5.207065      2.603523      8.141731
  H      -2.737251      0.874067      7.506720
  H      -3.003632      1.892149      8.941887
  C      -2.028039      0.317573      4.657094
  N      -3.247343      0.287884      4.143422
  C      -3.830701     -0.738380      3.469297
  O      -4.673003     -0.458998      2.573815
  C      -3.531570     -2.154457      3.788945
  C      -3.660981     -3.125693      2.783697
  C      -3.384615     -4.459700      3.071464
  C      -3.000877     -4.846692      4.359125
  C      -2.897316     -3.875289      5.355918
  Br     -2.403749     -4.386623      7.122739
  C      -3.153061     -2.533668      5.087683
  C      -4.331985      5.471235      4.612126
  N      -4.839086      6.553444      5.097773
  C      -5.777736      7.204516      4.264889
  O      -5.657810      7.280936      3.044129
  C      -6.939334      7.782086      5.000036
  C      -8.056136      8.213099      4.267579
  C      -9.172291      8.713846      4.931060
  C      -9.185298      8.811272      6.326139
  C      -8.062579      8.394760      7.040961
  Br     -8.052162      8.557244      8.943710
  C      -6.943619      7.870653      6.401526
  C      -6.162872      2.385402      5.720177
  N      -7.153241      2.557913      6.531149
  C      -8.371394      2.894176      5.894307
  O      -8.719663      2.420315      4.814531
  C      -9.183853      3.898761      6.634957
  C      -8.917588      4.231372      7.971972
  C      -9.683019      5.204490      8.610936
  C     -10.700196      5.869635      7.923660
  C     -10.950991      5.531610      6.591586
  Br    -12.326716      6.451070      5.642600
  C     -10.216901      4.548720      5.940602
  H      -1.319898     -0.524853      4.677042
  H      -3.969055     -2.820938      1.783803
  H      -3.470009     -5.215284      2.289815
  H      -2.792578     -5.891936      4.586677
  H      -3.101401     -1.798218      5.889646
  H      -4.639977      5.069241      3.638608
  H      -8.032480      8.138848      3.180347
  H     -10.049698      9.032792      4.367394
  H     -10.057863      9.205111      6.846839
  H      -6.073831      7.545089      6.968266
  H      -6.289296      2.519765      4.633892
  H      -8.118556      3.714770      8.501363
  H      -9.483943      5.464375      9.651086
  H     -11.287234      6.645331      8.414709
  H     -10.415225      4.281558      4.903270
  N      -3.891333      2.794206      3.177407
  N      -4.621635      2.116456      2.171144
  H      -5.604178      2.437425      2.166222
  H      -4.635584      0.987517      2.341767
  H      -4.228422      2.325242      1.240817
76
Coordinates from ORCA-job orca E -13839.429903235086
  N      -1.700712      1.515297      5.131374
  Mo     -3.401170      2.736528      4.915071
  N      -4.880754      2.126435      6.122732
  C      -4.672399      1.852369      7.552137
  C      -3.179229      1.824396      7.853982
  N      -2.510954      2.925063      7.122496
  C      -1.035831      2.797296      7.075252
  C      -0.599081      1.724609      6.061839
  C      -2.902313      4.266224      7.630428
  C      -2.798837      5.273824      6.503155
  N      -3.403471      4.698969      5.289602
  H       0.302024      2.070273      5.533135
  H      -0.352767      0.773331      6.555865
  H      -0.642163      3.772317      6.764519
  H      -0.630220      2.580758      8.077646
  H      -3.327772      6.200232      6.765151
  H      -1.754945      5.539151      6.276686
  H      -3.944368      4.215158      7.965464
  H      -2.284106      4.555117      8.496103
  H      -5.134585      0.889302      7.818231
  H      -5.202096      2.617739      8.141270
  H      -2.737479      0.880744      7.505639
  H      -3.002007      1.898279      8.940499
  C      -2.028861      0.320750      4.659829
  N      -3.248788      0.296129      4.148631
  C      -3.836672     -0.727708      3.474327
  O      -4.679076     -0.444416      2.579985
  C      -3.544377     -2.145493      3.793422
  C      -3.684634     -3.116153      2.788845
  C      -3.417536     -4.452448      3.075587
  C      -3.031987     -4.842266      4.361699
  C      -2.916798     -3.871149      5.357741
  Br     -2.420466     -4.386274      7.122546
  C      -3.163527     -2.527372      5.090504
  C      -4.307350      5.484021      4.607548
  N      -4.816612      6.564841      5.094344
  C      -5.753472      7.217214      4.260847
  O      -5.624700      7.306661      3.042763
  C      -6.925982      7.775752      4.993359
  C      -8.048665      8.185959      4.258073
  C      -9.175234      8.666690      4.918782
  C      -9.192788      8.765284      6.313786
  C      -8.064102      8.370434      7.031472
  Br     -8.060144      8.535657      8.933919
  C      -6.934712      7.865806      6.394910
  C      -6.156657      2.404365      5.717186
  N      -7.150598      2.565826      6.526531
  C      -8.367797      2.902876      5.889502
  O      -8.710965      2.436823      4.804285
  C      -9.187223      3.897124      6.636518
  C      -8.924762      4.221851      7.976268
  C      -9.696914      5.185644      8.621063
  C     -10.717572      5.848896      7.937198
  C     -10.965093      5.518445      6.602719
  Br    -12.346207      6.435367      5.658823
  C     -10.223630      4.545343      5.945631
  H      -1.325348     -0.525508      4.678587
  H      -3.994524     -2.809005      1.790287
  H      -3.512171     -5.207747      2.294458
  H      -2.831264     -5.889307      4.588744
  H      -3.103360     -1.792284      5.892296
  H      -4.609947      5.084377      3.629228
  H      -8.021457      8.111326      3.170818
  H     -10.057238      8.968448      4.352849
  H     -10.073518      9.143172      6.832246
  H      -6.060499      7.556704      6.964113
  H      -6.279135      2.549169      4.631581
  H      -8.123244      3.706500      8.503160
  H      -9.500491      5.439464      9.663248
  H     -11.310001      6.617433      8.432782
  H     -10.419045      4.284362      4.906187
  N      -3.882897      2.802780      3.177995
  N      -4.614975      2.127821      2.171139
  H      -5.595935      2.455033      2.163732
  H      -4.636106      0.998906      2.344310
  H      -4.217974      2.333012      1.241422
76
Coordinates from ORCA-job orca E -13839.429920032711
  N      -1.696113      1.515485      5.134070
  Mo     -3.390497      2.743831      4.914157
  N      -4.873880      2.141572      6.120771
  C      -4.668519      1.869166      7.550645
  C      -3.175783      1.835346      7.853908
  N      -2.501809      2.932974      7.122215
  C      -1.026939      2.797935      7.076040
  C      -0.593796      1.722352      6.063913
  C      -2.887785      4.276747      7.628325
  C      -2.779555      5.281830      6.499133
  N      -3.386184      4.707135      5.286211
  H       0.308005      2.064783      5.534424
  H      -0.349939      0.771333      6.559340
  H      -0.628367      3.770388      6.764452
  H      -0.623195      2.580814      8.078798
  H      -3.304458      6.210791      6.759875
  H      -1.733928      5.541876      6.272427
  H      -3.930910      4.230159      7.963153
  H      -2.268358      4.564818      8.494101
  H      -5.135387      0.908789      7.818254
  H      -5.194969      2.637950      8.137827
  H      -2.737831      0.889431      7.505747
  H      -2.999038      1.908211      8.941144
  C      -2.029981      0.322224      4.663102
  N      -3.251798      0.303406      4.153713
  C      -3.845490     -0.717024      3.479381
  O      -4.686528     -0.429531      2.585394
  C      -3.561367     -2.136381      3.798802
  C      -3.709773     -3.106936      2.795092
  C      -3.450559     -4.444575      3.082139
  C      -3.064319     -4.835839      4.367718
  C      -2.940947     -3.864788      5.362827
  Br     -2.443786     -4.381854      7.126788
  C      -3.180296     -2.519830      5.095321
  C      -4.290284      5.492183      4.605000
  N      -4.800395      6.572590      5.091586
  C      -5.738705      7.223277      4.259250
  O      -5.606850      7.321199      3.041929
  C      -6.917193      7.768515      4.992511
  C      -8.046396      8.161737      4.258282
  C      -9.178774      8.627731      4.920030
  C      -9.195416      8.729028      6.314630
  C      -8.060177      8.351509      7.031103
  Br     -8.055383      8.521016      8.932898
  C      -6.925083      7.861024      6.393665
  C      -6.148724      2.417106      5.711052
  N      -7.146071      2.570522      6.517761
  C      -8.362556      2.906012      5.879712
  O      -8.700164      2.445513      4.790840
  C      -9.189070      3.891787      6.630930
  C      -8.929223      4.212810      7.972378
  C      -9.708832      5.167652      8.621647
  C     -10.735172      5.825274      7.940905
  C     -10.980093      5.498960      6.604831
  Br    -12.368820      6.409300      5.665539
  C     -10.230255      4.535344      5.942872
  H      -1.331677     -0.528384      4.681514
  H      -4.020006     -2.798218      1.797040
  H      -3.551822     -5.199998      2.301841
  H      -2.869726     -5.883861      4.595180
  H      -3.114312     -1.784855      5.896592
  H      -4.593815      5.091982      3.628079
  H      -8.019847      8.084934      3.171224
  H     -10.065971      8.915330      4.355006
  H     -10.080507      9.095438      6.833939
  H      -6.046043      7.564952      6.962201
  H      -6.267834      2.566545      4.625951
  H      -8.123895      3.701241      8.497264
  H      -9.514200      5.418380      9.665070
  H     -11.334022      6.586382      8.440053
  H     -10.423250      4.277973      4.901858
  N      -3.866534      2.811683      3.175737
  N      -4.600363      2.140618      2.168306
  H      -5.577354      2.476436      2.155154
  H      -4.633073      1.012907      2.344669
  H      -4.196297      2.340386      1.240863
76
Coordinates from ORCA-job orca E -13839.429935765795
  N      -1.694775      1.515917      5.131492
  Mo     -3.384939      2.750080      4.912303
  N      -4.871777      2.156877      6.118478
  C      -4.668537      1.880859      7.547588
  C      -3.175836      1.841947      7.851689
  N      -2.497296      2.937071      7.120438
  C      -1.022721      2.795368      7.075729
  C      -0.592034      1.719961      6.061043
  C      -2.877856      4.282638      7.625429
  C      -2.762330      5.286914      6.495960
  N      -3.369211      4.714712      5.281550
  H       0.310146      2.062123      5.531601
  H      -0.349376      0.767519      6.555654
  H      -0.618924      3.767799      6.767001
  H      -0.621796      2.574683      8.079501
  H      -3.282151      6.219093      6.754992
  H      -1.714506      5.540424      6.271111
  H      -3.921739      4.240796      7.958497
  H      -2.258342      4.567498      8.492465
  H      -5.137958      0.920848      7.812365
  H      -5.192579      2.649720      8.136548
  H      -2.741310      0.894875      7.502653
  H      -2.998314      1.912830      8.938934
  C      -2.033033      0.323445      4.662838
  N      -3.255848      0.308260      4.155562
  C      -3.853434     -0.710404      3.482662
  O      -4.694096     -0.422009      2.588538
  C      -3.573541     -2.129824      3.804072
  C      -3.727486     -3.102440      2.803110
  C      -3.469887     -4.439507      3.092483
  C      -3.079225     -4.828071      4.377553
  C      -2.950627     -3.855133      5.369914
  Br     -2.447054     -4.368434      7.133113
  C      -3.188963     -2.510846      5.100126
  C      -4.272053      5.501729      4.599951
  N      -4.783038      6.580924      5.088068
  C      -5.721021      7.232890      4.257372
  O      -5.586018      7.340303      3.041665
  C      -6.905419      7.764474      4.990881
  C      -8.037881      8.147437      4.256304
  C      -9.175530      8.599790      4.918268
  C      -9.194334      8.697564      6.313223
  C      -8.056004      8.329768      7.029951
  Br     -8.054569      8.494479      8.932712
  C      -6.915660      7.852426      6.392212
  C      -6.146313      2.430694      5.706127
  N      -7.146514      2.576622      6.510631
  C      -8.362934      2.911831      5.871745
  O      -8.696785      2.457340      4.778881
  C      -9.194836      3.889456      6.627586
  C      -8.938854      4.202008      7.971161
  C      -9.724028      5.148741      8.625691
  C     -10.752595      5.806720      7.948443
  C     -10.993487      5.489194      6.610116
  Br    -12.384682      6.401371      5.675738
  C     -10.237675      4.533743      5.942486
  H      -1.339383     -0.530804      4.685019
  H      -4.040500     -2.795341      1.805468
  H      -3.575250     -5.196735      2.314630
  H      -2.885370     -5.875539      4.606829
  H      -3.118890     -1.774339      5.899470
  H      -4.573742      5.103331      3.621299
  H      -8.009515      8.073186      3.168984
  H     -10.065279      8.878973      4.353051
  H     -10.083316      9.053675      6.832853
  H      -6.034646      7.563403      6.961307
  H      -6.261953      2.585213      4.623118
  H      -8.132255      3.690080      8.493911
  H      -9.532420      5.392585      9.670702
  H     -11.356237      6.561222      8.451944
  H     -10.427269      4.283683      4.899470
  N      -3.861305      2.817797      3.174587
  N      -4.596451      2.148948      2.166510
  H      -5.571225      2.490608      2.151247
  H      -4.635638      1.021130      2.343792
  H      -4.190036      2.346379      1.239709
76
Coordinates from ORCA-job orca E -13839.429947734876
  N      -1.691053      1.517409      5.128274
  Mo     -3.378381      2.754765      4.908302
  N      -4.867522      2.167811      6.114939
  C      -4.665958      1.888141      7.543646
  C      -3.173369      1.848084      7.847928
  N      -2.492487      2.941152      7.116461
  C      -1.017955      2.795525      7.072445
  C      -0.588816      1.718958      6.059044
  C      -2.871387      4.287552      7.620413
  C      -2.751494      5.291168      6.491006
  N      -3.357732      4.719766      5.275826
  H       0.315255      2.058239      5.531404
  H      -0.349636      0.766975      6.554980
  H      -0.611480      3.766235      6.763860
  H      -0.618438      2.574826      8.076280
  H      -3.269119      6.225180      6.748203
  H      -1.702311      5.541021      6.267593
  H      -3.916672      4.247400      7.951667
  H      -2.252789      4.570899      8.489357
  H      -5.135147      0.926704      7.805305
  H      -5.190277      2.655951      8.135344
  H      -2.739811      0.900971      7.499418
  H      -2.996099      1.919004      8.934305
  C      -2.032890      0.324711      4.662628
  N      -3.256637      0.312156      4.155591
  C      -3.857524     -0.705109      3.484326
  O      -4.697149     -0.415551      2.589133
  C      -3.582218     -2.124830      3.809244
  C      -3.740251     -3.100227      2.811517
  C      -3.486811     -4.437229      3.104675
  C      -3.095986     -4.822895      4.390126
  C      -2.963217     -3.847199      5.379358
  Br     -2.459501     -4.356266      7.143279
  C      -3.197763     -2.503038      5.105806
  C      -4.262254      5.506876      4.596854
  N      -4.774363      6.584357      5.088202
  C      -5.713262      7.237634      4.260358
  O      -5.577087      7.352445      3.044948
  C      -6.900217      7.761050      4.995858
  C      -8.034319      8.142321      4.262998
  C      -9.174067      8.585931      4.927354
  C      -9.193523      8.676662      6.322785
  C      -8.053496      8.310596      7.037504
  Br     -8.052297      8.466410      8.941181
  C      -6.910977      7.841604      6.397263
  C      -6.142410      2.439436      5.701095
  N      -7.144177      2.581157      6.504511
  C      -8.359713      2.915576      5.863007
  O      -8.688397      2.465145      4.767188
  C      -9.196958      3.886701      6.620568
  C      -8.943298      4.197510      7.965088
  C      -9.733325      5.138977      8.621529
  C     -10.764781      5.793359      7.945431
  C     -11.003043      5.477528      6.605890
  Br    -12.396873      6.386594      5.672621
  C     -10.242188      4.527505      5.936121
  H      -1.342193     -0.531719      4.688415
  H      -4.053426     -2.795350      1.813476
  H      -3.595544     -5.196824      2.329519
  H      -2.905175     -5.870390      4.622139
  H      -3.125187     -1.764126      5.902843
  H      -4.563120      5.110517      3.617339
  H      -8.005578      8.073004      3.175382
  H     -10.065184      8.863538      4.363622
  H     -10.083986      9.026519      6.844346
  H      -6.028899      7.553429      6.965015
  H      -6.256258      2.597067      4.618654
  H      -8.134282      3.688979      8.487100
  H      -9.543026      5.382171      9.667353
  H     -11.372182      6.544190      8.450560
  H     -10.429477      4.279428      4.891947
  N      -3.855209      2.822177      3.170779
  N      -4.591654      2.153360      2.163242
  H      -5.565213      2.498458      2.147032
  H      -4.633878      1.025262      2.341451
  H      -4.185144      2.349225      1.235853
76
Coordinates from ORCA-job orca E -13839.429961930411
  N      -1.689486      1.518690      5.125393
  Mo     -3.374627      2.758925      4.906324
  N      -4.865152      2.178076      6.114246
  C      -4.663706      1.895424      7.542372
  C      -3.170960      1.852741      7.846132
  N      -2.487790      2.944056      7.114072
  C      -1.013640      2.794539      7.070274
  C      -0.586956      1.717072      6.056546
  C      -2.863406      4.291497      7.617246
  C      -2.738696      5.294230      6.487479
  N      -3.344993      4.723716      5.272170
  H       0.318317      2.054021      5.529623
  H      -0.350814      0.764054      6.552460
  H      -0.604540      3.764309      6.762459
  H      -0.615242      2.572367      8.074158
  H      -3.253383      6.230359      6.742406
  H      -1.688583      5.539867      6.265088
  H      -3.909085      4.254206      7.947631
  H      -2.244918      4.573270      8.486760
  H      -5.133277      0.934017      7.801874
  H      -5.187037      2.662739      8.135264
  H      -2.739734      0.904400      7.497643
  H      -2.993352      1.923339      8.932516
  C      -2.034430      0.326146      4.662381
  N      -3.257725      0.316221      4.154998
  C      -3.862287     -0.700161      3.486159
  O      -4.702125     -0.409491      2.591710
  C      -3.590196     -2.120307      3.812922
  C      -3.751611     -3.097246      2.817323
  C      -3.499712     -4.434073      3.112529
  C      -3.106764     -4.817958      4.397785
  C      -2.971015     -3.840803      5.385227
  Br     -2.464322     -4.346885      7.149087
  C      -3.204403     -2.496938      5.109646
  C      -4.250364      5.511558      4.594323
  N      -4.762981      6.587947      5.087122
  C      -5.703258      7.241193      4.261021
  O      -5.566160      7.360847      3.046319
  C      -6.893423      7.757581      4.996428
  C      -8.028692      8.136344      4.263600
  C      -9.171399      8.571598      4.928543
  C      -9.192668      8.657310      6.324284
  C      -8.051345      8.294311      7.038801
  Br     -8.051138      8.445533      8.942771
  C      -6.905933      7.832714      6.398000
  C      -6.140048      2.448389      5.699645
  N      -7.143094      2.586199      6.502527
  C      -8.357860      2.920350      5.858498
  O      -8.681652      2.474019      4.759383
  C      -9.200278      3.885765      6.617985
  C      -8.951402      4.191622      7.964431
  C      -9.747353      5.126629      8.622836
  C     -10.779752      5.779941      7.946896
  C     -11.012205      5.469870      6.605007
  Br    -12.406045      6.378544      5.671236
  C     -10.245845      4.525960      5.933273
  H      -1.345689     -0.531750      4.690631
  H      -4.066126     -2.793913      1.819257
  H      -3.611056     -5.194933      2.338982
  H      -2.916633     -5.865345      4.630983
  H      -3.130093     -1.756615      5.905318
  H      -4.551414      5.117077      3.614379
  H      -7.998427      8.071222      3.175756
  H     -10.063474      8.846936      4.364933
  H     -10.085292      9.001533      6.846163
  H      -6.022860      7.546752      6.965571
  H      -6.253447      2.609942      4.617171
  H      -8.141733      3.683851      8.486303
  H      -9.561230      5.365457      9.670241
  H     -11.392250      6.525136      8.453768
  H     -10.429001      4.281968      4.887421
  N      -3.852652      2.827765      3.168275
  N      -4.591858      2.158795      2.163060
  H      -5.564503      2.506190      2.147157
  H      -4.636628      1.031793      2.342618
  H      -4.185358      2.352040      1.235280
76
Coordinates from ORCA-job orca E -13839.429982982789
  N      -1.681777      1.522429      5.119877
  Mo     -3.358859      2.771533      4.898611
  N      -4.855370      2.205778      6.106701
  C      -4.656733      1.916738      7.533941
  C      -3.164292      1.866188      7.839808
  N      -2.473421      2.953035      7.107226
  C      -1.000336      2.794260      7.065893
  C      -0.579488      1.713441      6.053584
  C      -2.841597      4.303223      7.607814
  C      -2.706936      5.304064      6.477489
  N      -3.313570      4.736136      5.260548
  H       0.329626      2.043200      5.529093
  H      -0.352168      0.759021      6.550604
  H      -0.584752      3.760926      6.758721
  H      -0.605153      2.569700      8.070406
  H      -3.215656      6.244389      6.729079
  H      -1.654252      5.541624      6.257666
  H      -3.887292      4.272933      7.935678
  H      -2.223739      4.581284      8.477964
  H      -5.130493      0.956140      7.788526
  H      -5.177322      2.683902      8.128112
  H      -2.738838      0.914364      7.492579
  H      -2.987637      1.936328      8.927130
  C      -2.036396      0.330442      4.662920
  N      -3.259260      0.328527      4.154912
  C      -3.873752     -0.686100      3.492125
  O      -4.712551     -0.392246      2.598055
  C      -3.612981     -2.106955      3.825313
  C      -3.785921     -3.087627      2.835704
  C      -3.542462     -4.424727      3.136874
  C      -3.146131     -4.804889      4.421986
  C      -2.999630     -3.823957      5.404091
  Br     -2.488184     -4.323825      7.168041
  C      -3.225159     -2.480104      5.122566
  C      -4.221425      5.524873      4.585592
  N      -4.737509      6.596917      5.083685
  C      -5.682092      7.250063      4.262340
  O      -5.542873      7.384248      3.049439
  C      -6.880603      7.744531      4.999545
  C      -8.018745      8.117239      4.267895
  C      -9.168214      8.529839      4.934835
  C      -9.193860      8.599997      6.331466
  C      -8.049792      8.243981      7.044931
  Br     -8.053858      8.375970      8.950655
  C      -6.897388      7.803701      6.401970
  C      -6.129605      2.474235      5.690013
  N      -7.135818      2.602214      6.491192
  C      -8.349379      2.935271      5.841970
  O      -8.661046      2.501633      4.734190
  C      -9.205462      3.883202      6.608425
  C      -8.968592      4.173054      7.960558
  C      -9.778589      5.091115      8.625700
  C     -10.812408      5.744206      7.951151
  C     -11.031314      5.451189      6.602957
  Br    -12.424958      6.361538      5.669690
  C     -10.252015      4.523373      5.924525
  H      -1.352835     -0.531482      4.695052
  H      -4.102412     -2.787614      1.837347
  H      -3.662895     -5.188685      2.367829
  H      -2.961686     -5.852443      4.659019
  H      -3.143596     -1.736295      5.914222
  H      -4.521361      5.134610      3.604115
  H      -7.985093      8.065211      3.179432
  H     -10.062386      8.800091      4.372097
  H     -10.091851      8.927400      6.854601
  H      -6.012028      7.523025      6.968541
  H      -6.241072      2.644838      4.608093
  H      -8.157327      3.666028      8.480993
  H      -9.602348      5.317063      9.677640
  H     -11.436322      6.475775      8.463657
  H     -10.425372      4.291858      4.874170
  N      -3.837536      2.842157      3.160436
  N      -4.584501      2.173762      2.159250
  H      -5.554881      2.528282      2.143069
  H      -4.637213      1.049320      2.344362
  H      -4.177526      2.358084      1.229812
76
Coordinates from ORCA-job orca E -13839.429998717102
  N      -1.671870      1.526166      5.113506
  Mo     -3.342872      2.782870      4.891104
  N      -4.842802      2.228807      6.100281
  C      -4.646268      1.935771      7.527272
  C      -3.154266      1.879983      7.834048
  N      -2.457999      2.961739      7.099598
  C      -0.985696      2.796355      7.059503
  C      -0.569440      1.711744      6.048124
  C      -2.820562      4.314615      7.597515
  C      -2.677264      5.312683      6.465839
  N      -3.285854      4.747444      5.249259
  H       0.342250      2.036032      5.523930
  H      -0.348292      0.755359      6.545426
  H      -0.565652      3.761480      6.751591
  H      -0.592122      2.570414      8.064552
  H      -3.180119      6.256691      6.714904
  H      -1.623309      5.542249      6.247045
  H      -3.867648      4.289840      7.922350
  H      -2.203902      4.591361      8.469174
  H      -5.122916      0.976072      7.778993
  H      -5.165668      2.703090      8.122868
  H      -2.732574      0.925652      7.490252
  H      -2.978716      1.952703      8.920669
  C      -2.037081      0.334644      4.663153
  N      -3.260103      0.340827      4.156126
  C      -3.885200     -0.672497      3.499979
  O      -4.722660     -0.375668      2.605991
  C      -3.635704     -2.093892      3.839431
  C      -3.820795     -3.077377      2.855224
  C      -3.587971     -4.415239      3.162082
  C      -3.190026     -4.793199      4.447556
  C      -3.031879     -3.809248      5.424732
  Br     -2.518116     -4.305154      7.189263
  C      -3.247006     -2.464833      5.137489
  C      -4.197555      5.536799      4.579587
  N      -4.716851      6.604024      5.083918
  C      -5.666728      7.256691      4.267387
  O      -5.528272      7.401689      3.055869
  C      -6.870167      7.734782      5.007417
  C      -8.011840      8.102381      4.278209
  C      -9.166238      8.497114      4.947791
  C      -9.193429      8.555635      6.344945
  C      -8.045774      8.206104      7.056120
  Br     -8.050776      8.324029      8.962501
  C      -6.888214      7.782872      6.410416
  C      -6.116362      2.494512      5.681294
  N      -7.125827      2.614347      6.479574
  C      -8.337687      2.944668      5.824495
  O      -8.637228      2.520943      4.709387
  C      -9.208704      3.875061      6.595097
  C      -8.986192      4.150127      7.952488
  C      -9.810535      5.052616      8.621391
  C     -10.843982      5.705031      7.945662
  C     -11.048014      5.426964      6.592022
  Br    -12.440067      6.337450      5.656279
  C     -10.255133      4.514065      5.909807
  H      -1.358662     -0.531286      4.696799
  H      -4.138108     -2.779487      1.856304
  H      -3.718075     -5.181477      2.397015
  H      -3.013348     -5.841269      4.688493
  H      -3.157078     -1.718217      5.925546
  H      -4.497704      5.151195      3.596189
  H      -7.977155      8.060245      3.189399
  H     -10.063111      8.762814      4.386745
  H     -10.095491      8.869340      6.869949
  H      -5.999862      7.507198      6.975181
  H      -6.226139      2.671348      4.599667
  H      -8.174441      3.644395      8.473339
  H      -9.645645      5.266928      9.677482
  H     -11.479259      6.424521      8.461369
  H     -10.417475      4.293469      4.855526
  N      -3.823009      2.855479      3.152391
  N      -4.576927      2.189047      2.155101
  H      -5.545209      2.550305      2.139926
  H      -4.636478      1.066688      2.344761
  H      -4.169415      2.365923      1.224432
76
Coordinates from ORCA-job orca E -13839.430014339199
  N      -1.658509      1.530081      5.105219
  Mo     -3.320648      2.798136      4.879892
  N      -4.824814      2.260189      6.091079
  C      -4.630539      1.964962      7.518185
  C      -3.138989      1.900455      7.826049
  N      -2.435389      2.974806      7.088090
  C      -0.964127      2.800177      7.048493
  C      -0.555265      1.709573      6.040129
  C      -2.789451      4.331321      7.582858
  C      -2.636499      5.325397      6.449404
  N      -3.248532      4.762974      5.233562
  H       0.359115      2.025527      5.515186
  H      -0.341750      0.752440      6.539552
  H      -0.538156      3.761835      6.737090
  H      -0.571479      2.574533      8.054122
  H      -3.131832      6.273924      6.696463
  H      -1.580613      5.545457      6.231218
  H      -3.837742      4.314415      7.905104
  H      -2.173037      4.606174      8.455513
  H      -5.112850      1.008039      7.769035
  H      -5.146340      2.734768      8.114040
  H      -2.722945      0.941720      7.487191
  H      -2.963855      1.977526      8.912473
  C      -2.036689      0.339617      4.662645
  N      -3.260269      0.355742      4.157884
  C      -3.898463     -0.655480      3.510146
  O      -4.734459     -0.355188      2.616317
  C      -3.664425     -2.077144      3.858676
  C      -3.859535     -3.063933      2.879847
  C      -3.643449     -4.402778      3.195025
  C      -3.253115     -4.778331      4.483757
  C      -3.084478     -3.790690      5.455433
  Br     -2.581131     -4.282769      7.224274
  C      -3.282192     -2.445338      5.159674
  C      -4.162315      5.554370      4.568528
  N      -4.688505      6.613708      5.081561
  C      -5.638148      7.270814      4.267501
  O      -5.486455      7.445605      3.061641
  C      -6.853587      7.722435      5.004273
  C      -7.986974      8.106353      4.270415
  C      -9.152936      8.475558      4.934815
  C      -9.200682      8.490591      6.332434
  C      -8.061305      8.125055      7.049029
  Br     -8.094800      8.181978      8.957488
  C      -6.891812      7.728338      6.407657
  C      -6.096899      2.527956      5.670816
  N      -7.109979      2.640353      6.466026
  C      -8.319438      2.972024      5.806576
  O      -8.603079      2.570958      4.678939
  C      -9.210940      3.871229      6.590354
  C      -9.011319      4.109648      7.958221
  C      -9.857632      4.980999      8.641111
  C     -10.889856      5.639178      7.969678
  C     -11.070582      5.398333      6.605585
  Br    -12.460423      6.318130      5.676084
  C     -10.256064      4.516050      5.908802
  H      -1.365882     -0.532113      4.699266
  H      -4.171132     -2.768104      1.878376
  H      -3.781502     -5.171636      2.434018
  H      -3.090123     -5.827129      4.731261
  H      -3.184809     -1.695417      5.943679
  H      -4.459626      5.175475      3.581320
  H      -7.936675      8.097915      3.181573
  H     -10.043176      8.754275      4.369345
  H     -10.112359      8.782855      6.853289
  H      -6.010118      7.439465      6.976441
  H      -6.204285      2.709970      4.589819
  H      -8.200486      3.599410      8.475747
  H      -9.711370      5.165630      9.705609
  H     -11.542505      6.334488      8.496899
  H     -10.400861      4.323590      4.846476
  N      -3.803143      2.871619      3.141239
  N      -4.568497      2.208742      2.150206
  H      -5.532159      2.582302      2.136145
  H      -4.641372      1.089215      2.347017
  H      -4.162008      2.374196      1.217219
76
Coordinates from ORCA-job orca E -13839.429997900044
  N      -1.637941      1.535261      5.088966
  Mo     -3.284079      2.821558      4.851895
  N      -4.795763      2.314993      6.067673
  C      -4.606127      2.026854      7.497004
  C      -3.115194      1.947690      7.809107
  N      -2.397113      3.005273      7.059518
  C      -0.927956      2.812919      7.021000
  C      -0.533308      1.708406      6.024264
  C      -2.732899      4.370412      7.543063
  C      -2.567469      5.352411      6.402055
  N      -3.190166      4.788491      5.191156
  H       0.385579      2.006448      5.497611
  H      -0.333526      0.754739      6.533096
  H      -0.491228      3.764796      6.698372
  H      -0.536352      2.593442      8.028228
  H      -3.049587      6.309447      6.644363
  H      -1.507837      5.556710      6.180547
  H      -3.780403      4.370393      7.864848
  H      -2.113346      4.644097      8.412876
  H      -5.099709      1.076681      7.753147
  H      -5.114489      2.805452      8.086534
  H      -2.709988      0.978422      7.483460
  H      -2.940261      2.037171      8.896696
  C      -2.035760      0.345511      4.662158
  N      -3.261025      0.375043      4.162333
  C      -3.920205     -0.634298      3.532192
  O      -4.757461     -0.331872      2.640606
  C      -3.710384     -2.054160      3.900819
  C      -3.920928     -3.050093      2.934414
  C      -3.731800     -4.388548      3.268112
  C      -3.355162     -4.754325      4.563647
  C      -3.169438     -3.756929      5.522202
  Br     -2.684623     -4.235388      7.299940
  C      -3.338359     -2.411878      5.207429
  C      -4.114998      5.578614      4.538818
  N      -4.647069      6.626680      5.068270
  C      -5.614609      7.283193      4.274695
  O      -5.475908      7.484481      3.071166
  C      -6.824702      7.708871      5.035059
  C      -7.965858      8.110087      4.323627
  C      -9.125248      8.459364      5.009237
  C      -9.159732      8.434248      6.406925
  C      -8.013075      8.051027      7.101792
  Br     -8.027534      8.054287      9.011224
  C      -6.849594      7.675211      6.438230
  C      -6.065368      2.579220      5.640684
  N      -7.088527      2.679537      6.426031
  C      -8.293040      2.999492      5.750858
  O      -8.537452      2.635034      4.601979
  C      -9.229230      3.844067      6.543020
  C      -9.084779      4.020052      7.927779
  C      -9.978712      4.834430      8.620913
  C     -11.002344      5.499844      7.944311
  C     -11.127262      5.322753      6.563849
  Br    -12.504326      6.255578      5.628978
  C     -10.265838      4.495673      5.855326
  H      -1.377721     -0.535522      4.708215
  H      -4.222714     -2.761817      1.927868
  H      -3.881966     -5.164632      2.516724
  H      -3.215114     -5.802723      4.826288
  H      -3.228252     -1.653624      5.981601
  H      -4.419760      5.203242      3.552314
  H      -7.926167      8.133602      3.234803
  H     -10.020845      8.753398      4.460866
  H     -10.066491      8.709876      6.943886
  H      -5.962076      7.372670      6.989916
  H      -6.165240      2.758395      4.559308
  H      -8.280363      3.504559      8.449641
  H      -9.876918      4.968316      9.698711
  H     -11.691178      6.152512      8.480376
  H     -10.367708      4.351921      4.779993
  N      -3.771384      2.886646      3.115033
  N      -4.552589      2.220129      2.136899
  H      -5.512062      2.604360      2.126253
  H      -4.635445      1.104709      2.347531
  H      -4.154762      2.369658      1.197776
76
Coordinates from ORCA-job orca E -13839.429751572898
  N      -1.626440      1.534794      5.083596
  Mo     -3.264168      2.832047      4.833886
  N      -4.782224      2.341871      6.048013
  C      -4.599359      2.062886      7.480313
  C      -3.109903      1.975677      7.798379
  N      -2.382271      3.021856      7.043167
  C      -0.913907      2.820202      7.008428
  C      -0.523432      1.706432      6.020286
  C      -2.708664      4.392336      7.519104
  C      -2.533902      5.365871      6.372558
  N      -3.161806      4.800556      5.165828
  H       0.398191      1.995255      5.492840
  H      -0.330231      0.754748      6.535660
  H      -0.471126      3.767192      6.677751
  H      -0.524265      2.606735      8.017864
  H      -3.008618      6.327258      6.611859
  H      -1.473044      5.560843      6.149837
  H      -3.758595      4.401958      7.837535
  H      -2.089268      4.667376      8.390095
  H      -5.101071      1.118777      7.742739
  H      -5.104611      2.849631      8.063372
  H      -2.708886      1.001163      7.484389
  H      -2.938367      2.075416      8.884807
  C      -2.034523      0.346028      4.663979
  N      -3.259841      0.383860      4.165309
  C      -3.930381     -0.624067      3.544836
  O      -4.770396     -0.321979      2.655890
  C      -3.730108     -2.042342      3.923378
  C      -3.948566     -3.043188      2.963232
  C      -3.773244     -4.381039      3.306622
  C      -3.403769     -4.741203      4.606164
  C      -3.208164     -3.738468      5.557270
  Br     -2.731908     -4.210167      7.339720
  C      -3.361461     -2.393728      5.232405
  C      -4.097090      5.587312      4.524712
  N      -4.636457      6.624879      5.067028
  C      -5.625970      7.272645      4.293631
  O      -5.521302      7.458794      3.084479
  C      -6.840617      7.648246      5.072693
  C      -8.005908      8.010045      4.379656
  C      -9.168543      8.313073      5.083010
  C      -9.182731      8.279770      6.480774
  C      -8.012772      7.935448      7.157376
  Br     -8.000170      7.932945      9.066040
  C      -6.845524      7.605949      6.475633
  C      -6.045960      2.618107      5.613927
  N      -7.075576      2.730081      6.389360
  C      -8.266599      3.071861      5.702470
  O      -8.491417      2.742813      4.538780
  C      -9.214063      3.898926      6.498508
  C      -9.115003      4.012050      7.893770
  C     -10.021879      4.807398      8.592356
  C     -11.011648      5.517535      7.911957
  C     -11.090171      5.405125      6.521513
  Br    -12.416981      6.404030      5.583841
  C     -10.216690      4.595920      5.806105
  H      -1.386448     -0.541973      4.717486
  H      -4.245791     -2.758554      1.954159
  H      -3.929359     -5.160859      2.560200
  H      -3.276366     -5.788920      4.877755
  H      -3.241095     -1.630979      6.000814
  H      -4.408849      5.212023      3.539432
  H      -7.982360      8.040068      3.290556
  H     -10.081906      8.577422      4.548833
  H     -10.091619      8.519758      7.031538
  H      -5.939388      7.334907      7.013367
  H      -6.134580      2.799814      4.533011
  H      -8.335482      3.463173      8.418844
  H      -9.956439      4.890914      9.678103
  H     -11.709563      6.156224      8.453480
  H     -10.282578      4.502324      4.722472
  N      -3.749367      2.891890      3.095896
  N      -4.530184      2.220366      2.121997
  H      -5.491241      2.599567      2.115846
  H      -4.605013      1.104516      2.332857
  H      -4.139240      2.373327      1.180723
76
Coordinates from ORCA-job orca E -13839.429971961081
  N      -1.644533      1.526624      5.100262
  Mo     -3.292615      2.811838      4.856246
  N      -4.807605      2.298627      6.065094
  C      -4.622875      2.013788      7.495635
  C      -3.133306      1.935841      7.812524
  N      -2.414172      2.995301      7.067999
  C      -0.944522      2.805379      7.034380
  C      -0.543399      1.702010      6.038297
  C      -2.753435      4.359523      7.552316
  C      -2.587252      5.342947      6.411494
  N      -3.206566      4.778844      5.199537
  H       0.376205      2.003101      5.513935
  H      -0.341988      0.747856      6.547527
  H      -0.508471      3.759165      6.712991
  H      -0.555848      2.587021      8.043158
  H      -3.071202      6.298417      6.654221
  H      -1.528374      5.549181      6.191923
  H      -3.803150      4.357590      7.870998
  H      -2.136185      4.633562      8.424977
  H      -5.117685      1.064559      7.753221
  H      -5.133111      2.794176      8.082657
  H      -2.725239      0.969167      7.487331
  H      -2.962849      2.023425      8.898868
  C      -2.037496      0.337053      4.668296
  N      -3.260223      0.365438      4.161662
  C      -3.911411     -0.644206      3.524513
  O      -4.742973     -0.345194      2.626285
  C      -3.691385     -2.063949      3.887767
  C      -3.892929     -3.058502      2.917519
  C      -3.693061     -4.396350      3.246754
  C      -3.313408     -4.762867      4.541331
  C      -3.136780     -3.766956      5.503141
  Br     -2.646214     -4.247704      7.278896
  C      -3.316852     -2.422251      5.193100
  C      -4.129976      5.567403      4.544132
  N      -4.659748      6.619146      5.068868
  C      -5.626767      7.274715      4.275017
  O      -5.501842      7.445993      3.065707
  C      -6.839165      7.695754      5.034636
  C      -7.987009      8.075327      4.322185
  C      -9.147975      8.421349      5.007665
  C      -9.177089      8.414905      6.405960
  C      -8.024458      8.051098      7.101656
  Br     -8.033385      8.078820      9.011046
  C      -6.859400      7.679247      6.438394
  C      -6.073621      2.573204      5.634961
  N      -7.094548      2.692412      6.419606
  C      -8.295007      3.029453      5.746702
  O      -8.563493      2.644529      4.609448
  C      -9.216362      3.885926      6.542301
  C      -9.050066      4.076019      7.922200
  C      -9.929006      4.902482      8.619663
  C     -10.961800      5.563098      7.951853
  C     -11.108830      5.371997      6.575910
  Br    -12.498471      6.298498      5.653621
  C     -10.260553      4.534482      5.863372
  H      -1.380628     -0.544792      4.716398
  H      -4.196954     -2.768816      1.912010
  H      -3.835653     -5.171259      2.492646
  H      -3.164583     -5.810679      4.801163
  H      -3.209684     -1.665303      5.969124
  H      -4.431422      5.189819      3.557103
  H      -7.951638      8.083239      3.232590
  H     -10.048582      8.698665      4.458670
  H     -10.084713      8.688953      6.943108
  H      -5.966435      7.394568      6.990973
  H      -6.168893      2.756138      4.554263
  H      -8.237058      3.566116      8.436732
  H      -9.808601      5.049299      9.693407
  H     -11.640344      6.223466      8.491493
  H     -10.379105      4.380282      4.791642
  N      -3.772763      2.877246      3.117433
  N      -4.555579      2.217706      2.137150
  H      -5.509223      2.615611      2.118431
  H      -4.657872      1.104211      2.351990
  H      -4.149056      2.359769      1.200017
76
Coordinates from ORCA-job orca E -13839.429252362952
  N      -1.661550      1.527868      5.103305
  Mo     -3.328096      2.790784      4.876289
  N      -4.830284      2.249398      6.089212
  C      -4.633930      1.958458      7.516555
  C      -3.142357      1.897878      7.824932
  N      -2.441801      2.973743      7.085572
  C      -0.970389      2.802793      7.045291
  C      -0.558670      1.711346      6.037823
  C      -2.797377      4.330190      7.578673
  C      -2.647402      5.322369      6.442134
  N      -3.260683      4.755938      5.228669
  H       0.354815      2.029030      5.512121
  H      -0.342798      0.754239      6.538561
  H      -0.547669      3.765846      6.731688
  H      -0.576407      2.580191      8.051469
  H      -3.142811      6.270681      6.687828
  H      -1.592659      5.542667      6.221321
  H      -3.844331      4.312815      7.901990
  H      -2.180181      4.607092      8.449115
  H      -5.114201      1.001946      7.770473
  H      -5.150812      2.728418      8.109037
  H      -2.724490      0.939214      7.487796
  H      -2.967846      1.976221      8.911770
  C      -2.037946      0.336250      4.663078
  N      -3.261882      0.350410      4.160186
  C      -3.903151     -0.663083      3.519087
  O      -4.753619     -0.366515      2.638434
  C      -3.659479     -2.083939      3.865569
  C      -3.861410     -3.072299      2.889702
  C      -3.633278     -4.409519      3.202733
  C      -3.223593     -4.781806      4.486611
  C      -3.050067     -3.792926      5.455953
  Br     -2.519837     -4.280962      7.218312
  C      -3.260175     -2.449100      5.162372
  C      -4.182242      5.540322      4.564316
  N      -4.714983      6.595460      5.077795
  C      -5.666570      7.250928      4.265117
  O      -5.493589      7.469954      3.070150
  C      -6.860961      7.740411      5.012396
  C      -7.973778      8.195584      4.287622
  C      -9.121806      8.602837      4.960559
  C      -9.171528      8.584116      6.358352
  C      -8.052804      8.145385      7.066657
  Br     -8.089498      8.149024      8.976229
  C      -6.901472      7.712840      6.416004
  C      -6.102888      2.510289      5.669180
  N      -7.114511      2.619877      6.467052
  C      -8.330915      2.932983      5.810397
  O      -8.613757      2.528773      4.682822
  C      -9.218087      3.846100      6.583536
  C      -9.004316      4.114483      7.943214
  C      -9.849491      4.993685      8.616834
  C     -10.897048      5.627372      7.944190
  C     -11.092048      5.356586      6.588201
  Br    -12.504739      6.240501      5.657510
  C     -10.276536      4.468496      5.900694
  H      -1.367317     -0.535605      4.701684
  H      -4.187498     -2.778643      1.892119
  H      -3.775592     -5.179396      2.443654
  H      -3.050395     -5.829211      4.732621
  H      -3.156651     -1.698306      5.944638
  H      -4.473569      5.162524      3.575112
  H      -7.922246      8.211812      3.198607
  H      -9.996769      8.937732      4.401632
  H     -10.069537      8.905413      6.885767
  H      -6.034945      7.369537      6.978071
  H      -6.213554      2.692331      4.587638
  H      -8.180554      3.624223      8.460692
  H      -9.691489      5.202417      9.674378
  H     -11.550709      6.326183      8.464154
  H     -10.432669      4.252061      4.845140
  N      -3.814645      2.861725      3.138240
  N      -4.564619      2.180432      2.147826
  H      -5.543740      2.512373      2.149250
  H      -4.586546      1.058276      2.329311
  H      -4.175291      2.375030      1.213083
76
Coordinates from ORCA-job orca E -13839.430029457681
  N      -1.646194      1.529290      5.098225
  Mo     -3.301682      2.806050      4.859030
  N      -4.811436      2.283293      6.070688
  C      -4.621758      1.996571      7.500111
  C      -3.131166      1.926018      7.813274
  N      -2.419519      2.991184      7.069533
  C      -0.948958      2.808932      7.032767
  C      -0.544023      1.709160      6.034217
  C      -2.765440      4.352708      7.556596
  C      -2.606158      5.338767      6.416993
  N      -3.223708      4.772853      5.205142
  H       0.373007      2.015743      5.508739
  H      -0.336824      0.755538      6.541685
  H      -0.518504      3.765235      6.712389
  H      -0.557432      2.590994      8.040400
  H      -3.094621      6.291720      6.661083
  H      -1.548529      5.550330      6.196259
  H      -3.814414      4.344799      7.877167
  H      -2.148083      4.628482      8.428395
  H      -5.110775      1.044226      7.757073
  H      -5.134599      2.773373      8.089633
  H      -2.718751      0.962146      7.484425
  H      -2.958732      2.011439      8.899780
  C      -2.033438      0.338341      4.665449
  N      -3.257276      0.361090      4.160767
  C      -3.905040     -0.650420      3.523091
  O      -4.740715     -0.352541      2.628429
  C      -3.680400     -2.070490      3.884123
  C      -3.874837     -3.063506      2.910988
  C      -3.670238     -4.401335      3.237421
  C      -3.293412     -4.769623      4.532237
  C      -3.125208     -3.775595      5.497416
  Br     -2.640563     -4.258783      7.274085
  C      -3.310352     -2.430899      5.190305
  C      -4.148739      5.558412      4.547977
  N      -4.681378      6.609803      5.070150
  C      -5.645909      7.263662      4.271602
  O      -5.510688      7.444764      3.064666
  C      -6.851707      7.707072      5.029263
  C      -7.991928      8.105633      4.314749
  C      -9.147277      8.473501      4.998175
  C      -9.178024      8.470331      6.396354
  C      -8.032474      8.088310      7.094075
  Br     -8.042674      8.120867      9.003362
  C      -6.873432      7.694419      6.432932
  C      -6.080223      2.552797      5.644749
  N      -7.099702      2.661742      6.433105
  C      -8.304447      2.992520      5.765313
  O      -8.559672      2.633570      4.616701
  C      -9.215374      3.866745      6.554333
  C      -9.052297      4.058308      7.934540
  C      -9.921325      4.900388      8.625738
  C     -10.939584      5.576455      7.951147
  C     -11.083140      5.383898      6.574954
  Br    -12.451879      6.331875      5.643287
  C     -10.245710      4.530370      5.868796
  H      -1.372210     -0.540203      4.711625
  H      -4.176819     -2.772541      1.905267
  H      -3.807076     -5.174914      2.480905
  H      -3.140817     -5.817520      4.789779
  H      -3.212132     -1.676027      5.969389
  H      -4.447448      5.179601      3.560806
  H      -7.955169      8.110855      3.225330
  H     -10.042223      8.765670      4.447538
  H     -10.081110      8.761729      6.931984
  H      -5.986090      7.395498      6.987116
  H      -6.180468      2.736272      4.564239
  H      -8.250916      3.535895      8.454396
  H      -9.803888      5.047790      9.699853
  H     -11.609734      6.249496      8.485683
  H     -10.361729      4.375304      4.796734
  N      -3.786297      2.871714      3.121296
  N      -4.563324      2.205521      2.140650
  H      -5.523112      2.588944      2.127626
  H      -4.647740      1.090113      2.349056
  H      -4.162602      2.358817      1.202948
76
Coordinates from ORCA-job orca E -13839.429369641033
  N      -1.640369      1.525033      5.101755
  Mo     -3.278719      2.822449      4.850592
  N      -4.801602      2.321512      6.055149
  C      -4.622844      2.037948      7.486545
  C      -3.134798      1.947422      7.808660
  N      -2.405136      3.001520      7.065871
  C      -0.936767      2.800688      7.036471
  C      -0.540707      1.693599      6.042744
  C      -2.734744      4.368395      7.548920
  C      -2.558759      5.349871      6.407925
  N      -3.178639      4.788816      5.194802
  H       0.382103      1.987597      5.520573
  H      -0.347286      0.739031      6.553722
  H      -0.492970      3.750343      6.714712
  H      -0.552212      2.581103      8.046590
  H      -3.036667      6.308829      6.649416
  H      -1.497553      5.548850      6.190913
  H      -3.784471      4.375177      7.865252
  H      -2.117278      4.638021      8.422120
  H      -5.127166      1.094446      7.745274
  H      -5.127268      2.824113      8.069367
  H      -2.733478      0.976239      7.485107
  H      -2.966927      2.034151      8.897020
  C      -2.040689      0.338624      4.669239
  N      -3.262849      0.375733      4.162346
  C      -3.924158     -0.630621      3.530692
  O      -4.765943     -0.328097      2.643665
  C      -3.711554     -2.051063      3.896060
  C      -3.922168     -3.046096      2.928070
  C      -3.729694     -4.384535      3.258978
  C      -3.349380     -4.751062      4.553469
  C      -3.163300     -3.754494      5.512807
  Br     -2.671845     -4.235503      7.288511
  C      -3.335044     -2.409128      5.200829
  C      -4.097309      5.581830      4.537191
  N      -4.628528      6.631507      5.063908
  C      -5.593102      7.291092      4.270392
  O      -5.470986      7.453215      3.059692
  C      -6.819951      7.682452      5.022453
  C      -7.967601      8.048772      4.302810
  C      -9.140477      8.369105      4.980308
  C      -9.182561      8.348346      6.377980
  C      -8.030457      7.997176      7.081201
  Br     -8.057808      8.007005      8.990367
  C      -6.853285      7.651364      6.425574
  C      -6.062640      2.612012      5.621780
  N      -7.085562      2.742647      6.402806
  C      -8.277516      3.099739      5.725956
  O      -8.556530      2.703304      4.594997
  C      -9.217675      3.914944      6.543748
  C      -9.054214      4.073926      7.928200
  C      -9.952509      4.859857      8.647538
  C     -11.001752      5.512099      7.997556
  C     -11.145512      5.353594      6.617146
  Br    -12.558223      6.269793      5.720420
  C     -10.278316      4.555025      5.882645
  H      -1.392331     -0.549264      4.721233
  H      -4.227205     -2.755997      1.922988
  H      -3.879109     -5.159808      2.506499
  H      -3.206954     -5.799247      4.815222
  H      -3.220544     -1.651645      5.975328
  H      -4.398274      5.205426      3.549602
  H      -7.922137      8.067923      3.213836
  H     -10.040213      8.637173      4.425421
  H     -10.099435      8.602162      6.908871
  H      -5.960779      7.376821      6.983871
  H      -6.152108      2.797069      4.540919
  H      -8.228863      3.570187      8.428928
  H      -9.835181      4.980626      9.724833
  H     -11.696059      6.140522      8.554592
  H     -10.394514      4.425727      4.807231
  N      -3.754615      2.891555      3.110622
  N      -4.525083      2.223993      2.126017
  H      -5.489703      2.594084      2.118412
  H      -4.592300      1.105856      2.323850
  H      -4.129466      2.391667      1.188996
76
Coordinates from ORCA-job orca E -13839.430082761282
  N      -1.638084      1.528762      5.097312
  Mo     -3.283819      2.816772      4.849018
  N      -4.801931      2.310120      6.057440
  C      -4.618755      2.022094      7.487522
  C      -3.129645      1.942016      7.806234
  N      -2.407937      3.000456      7.062472
  C      -0.938570      2.808005      7.031146
  C      -0.538037      1.702637      6.036977
  C      -2.745926      4.365464      7.545210
  C      -2.574854      5.347648      6.403924
  N      -3.192034      4.783583      5.191076
  H       0.383198      2.000946      5.514157
  H      -0.340022      0.748682      6.547617
  H      -0.500600      3.760373      6.709241
  H      -0.551700      2.590300      8.040666
  H      -3.056985      6.304740      6.644170
  H      -1.514837      5.550476      6.186572
  H      -3.796163      4.365767      7.861282
  H      -2.130295      4.638786      8.418902
  H      -5.114945      1.073220      7.743050
  H      -5.128492      2.802317      8.074860
  H      -2.722656      0.974251      7.481705
  H      -2.960666      2.029242      8.893330
  C      -2.035422      0.339468      4.669498
  N      -3.257820      0.371929      4.162084
  C      -3.915398     -0.636773      3.529875
  O      -4.750465     -0.336304      2.635792
  C      -3.701316     -2.056766      3.897285
  C      -3.905011     -3.052869      2.929247
  C      -3.710382     -4.390653      3.261919
  C      -3.334255     -4.755556      4.557926
  C      -3.156027     -3.758123      5.517797
  Br     -2.671121     -4.236299      7.295802
  C      -3.330863     -2.413515      5.204316
  C      -4.117592      5.570301      4.535372
  N      -4.655617      6.616187      5.062496
  C      -5.624013      7.268690      4.267586
  O      -5.487716      7.461192      3.062662
  C      -6.837780      7.689050      5.025414
  C      -7.980173      8.082245      4.311329
  C      -9.142761      8.426764      4.994658
  C      -9.178897      8.405597      6.392558
  C      -8.031489      8.028706      7.090096
  Br     -8.049052      8.037006      8.999517
  C      -6.865039      7.657841      6.428689
  C      -6.066953      2.589025      5.627792
  N      -7.089513      2.700376      6.412247
  C      -8.287736      3.046346      5.739558
  O      -8.540246      2.698098      4.586820
  C      -9.216783      3.884647      6.546277
  C      -9.067991      4.036432      7.933016
  C      -9.956283      4.842890      8.642030
  C     -10.979574      5.523381      7.979597
  C     -11.107353      5.372580      6.596604
  Br    -12.481089      6.329750      5.681797
  C     -10.251082      4.553817      5.872166
  H      -1.382802     -0.545185      4.721996
  H      -4.206460     -2.764459      1.922615
  H      -3.854601     -5.166785      2.509390
  H      -3.189400     -5.803325      4.820346
  H      -3.224020     -1.655420      5.979246
  H      -4.414755      5.194198      3.546682
  H      -7.939358      8.101538      3.222186
  H     -10.039200      8.714747      4.444169
  H     -10.087758      8.678797      6.927999
  H      -5.976190      7.362913      6.982645
  H      -6.161579      2.780743      4.548178
  H      -8.262536      3.510900      8.443465
  H      -9.850661      4.958162      9.721250
  H     -11.665906      6.167549      8.528900
  H     -10.355572      4.430248      4.794882
  N      -3.765061      2.882587      3.109965
  N      -4.545154      2.215481      2.132079
  H      -5.504219      2.600636      2.119560
  H      -4.630856      1.101610      2.343435
  H      -4.145614      2.365500      1.193412
76
Coordinates from ORCA-job orca E -13839.430068064323
  N      -1.643450      1.526325      5.094998
  Mo     -3.295411      2.808521      4.852080
  N      -4.806995      2.290965      6.063895
  C      -4.618538      2.009591      7.494552
  C      -3.128310      1.933722      7.809186
  N      -2.412297      2.994716      7.063433
  C      -0.942354      2.808115      7.026730
  C      -0.540631      1.705046      6.030203
  C      -2.752442      4.358304      7.548491
  C      -2.592077      5.341548      6.406619
  N      -3.214371      4.775632      5.197349
  H       0.376779      2.008284      5.503278
  H      -0.335451      0.751594      6.539291
  H      -0.509467      3.762689      6.703367
  H      -0.550682      2.591624      8.034918
  H      -3.077113      6.296101      6.651133
  H      -1.534323      5.549857      6.183201
  H      -3.800641      4.355105      7.870369
  H      -2.132865      4.633813      8.418424
  H      -5.112217      1.061068      7.756010
  H      -5.128238      2.790815      8.080015
  H      -2.719075      0.967093      7.483447
  H      -2.956379      2.021470      8.896189
  C      -2.035298      0.336408      4.664138
  N      -3.259798      0.362919      4.161640
  C      -3.912963     -0.649361      3.530318
  O      -4.755781     -0.353666      2.641941
  C      -3.687939     -2.068448      3.894242
  C      -3.887352     -3.063596      2.924244
  C      -3.683430     -4.400864      3.253344
  C      -3.302745     -4.766371      4.548091
  C      -3.129007     -3.770015      5.509823
  Br     -2.638422     -4.249784      7.286105
  C      -3.312660     -2.425712      5.199813
  C      -4.143076      5.561097      4.545184
  N      -4.675203      6.609607      5.073292
  C      -5.646184      7.264720      4.283455
  O      -5.522629      7.444747      3.075372
  C      -6.849824      7.696687      5.050680
  C      -7.994664      8.098059      4.345304
  C      -9.147412      8.457741      5.037475
  C      -9.171423      8.441802      6.435695
  C      -8.022016      8.055371      7.124608
  Br     -8.025121      8.066521      9.034047
  C      -6.865025      7.671194      6.454434
  C      -6.073417      2.565298      5.635265
  N      -7.094218      2.683511      6.420669
  C      -8.296949      3.009819      5.747273
  O      -8.555127      2.633682      4.604578
  C      -9.216042      3.879730      6.531644
  C      -9.054121      4.081379      7.910549
  C      -9.932437      4.917342      8.597430
  C     -10.960012      5.576175      7.919847
  C     -11.102910      5.373472      6.545198
  Br    -12.486192      6.296371      5.609863
  C     -10.255107      4.526555      5.843320
  H      -1.378947     -0.545754      4.712059
  H      -4.192618     -2.774458      1.918852
  H      -3.823991     -5.176071      2.499198
  H      -3.151149     -5.813694      4.808270
  H      -3.208678     -1.668976      5.976323
  H      -4.446515      5.182972      3.558948
  H      -7.963212      8.113184      3.255780
  H     -10.045594      8.752822      4.493763
  H     -10.072856      8.725286      6.978080
  H      -5.974423      7.369274      7.001712
  H      -6.171409      2.741761      4.553470
  H      -8.245438      3.572280      8.432483
  H      -9.815725      5.072618      9.670386
  H     -11.638336      6.243327      8.451128
  H     -10.370708      4.363289      4.772573
  N      -3.780901      2.874227      3.114708
  N      -4.560420      2.208656      2.135738
  H      -5.521229      2.589566      2.127611
  H      -4.640997      1.092486      2.342046
  H      -4.164069      2.365364      1.196915
76
Coordinates from ORCA-job orca E -13839.430089214424
  N      -1.639345      1.527358      5.098125
  Mo     -3.289564      2.810896      4.850916
  N      -4.803794      2.297339      6.061325
  C      -4.617821      2.014373      7.492005
  C      -3.128194      1.938263      7.808875
  N      -2.410388      2.998217      7.063665
  C      -0.940551      2.810151      7.029856
  C      -0.538208      1.705424      6.035442
  C      -2.750839      4.362476      7.546759
  C      -2.586562      5.344519      6.404333
  N      -3.206584      4.778226      5.194124
  H       0.380861      2.006758      5.510329
  H      -0.335620      0.752235      6.546003
  H      -0.506110      3.763889      6.706298
  H      -0.551020      2.594410      8.038937
  H      -3.070817      6.300031      6.646505
  H      -1.528021      5.550771      6.183159
  H      -3.800151      4.360185      7.865866
  H      -2.133316      4.638222      8.418332
  H      -5.111914      1.065478      7.751613
  H      -5.128423      2.795226      8.077691
  H      -2.718838      0.971459      7.484526
  H      -2.958108      2.026597      8.895735
  C      -2.033484      0.337385      4.669511
  N      -3.256477      0.366969      4.163113
  C      -3.910882     -0.642808      3.529233
  O      -4.747170     -0.343398      2.635923
  C      -3.692314     -2.062919      3.893585
  C      -3.889928     -3.057007      2.922171
  C      -3.691885     -4.395074      3.251668
  C      -3.318713     -4.762369      4.548005
  C      -3.146863     -3.767014      5.511126
  Br     -2.666551     -4.248961      7.289531
  C      -3.324941     -2.422023      5.200868
  C      -4.135755      5.562491      4.540981
  N      -4.671492      6.609326      5.068743
  C      -5.642746      7.261872      4.277220
  O      -5.515626      7.445610      3.070008
  C      -6.849485      7.689937      5.041815
  C      -7.994539      8.086535      4.334021
  C      -9.150257      8.441296      5.023826
  C      -9.176974      8.425796      6.422016
  C      -8.027206      8.044642      7.113283
  Br     -8.033275      8.058008      9.022715
  C      -6.867360      7.664776      6.445478
  C      -6.069449      2.573533      5.631831
  N      -7.090870      2.690547      6.416674
  C      -8.291314      3.025565      5.743215
  O      -8.548324      2.659132      4.597127
  C      -9.213618      3.883921      6.536263
  C      -9.055359      4.067854      7.918031
  C      -9.936191      4.894069      8.613442
  C     -10.962196      5.561284      7.941768
  C     -11.100969      5.376671      6.564082
  Br    -12.480443      6.313151      5.636657
  C     -10.251225      4.539018      5.853587
  H      -1.379300     -0.546196      4.720324
  H      -4.189288     -2.766515      1.915434
  H      -3.831140     -5.169536      2.496505
  H      -3.171497     -5.810314      4.808291
  H      -3.222921     -1.665963      5.978332
  H      -4.436186      5.184624      3.553765
  H      -7.961050      8.101233      3.244546
  H     -10.048648      8.732355      4.478243
  H     -10.080601      8.706054      6.962575
  H      -5.976494      7.366996      6.994625
  H      -6.165823      2.755883      4.550902
  H      -8.247488      3.552847      8.435355
  H      -9.822331      5.035536      9.688641
  H     -11.642239      6.221297      8.479887
  H     -10.363610      4.389985      4.780404
  N      -3.774040      2.874621      3.113025
  N      -4.553465      2.205125      2.136387
  H      -5.514387      2.585774      2.126802
  H      -4.633525      1.090167      2.347197
  H      -4.157023      2.358256      1.196927
76
Coordinates from ORCA-job orca E -13839.430067434412
  N      -1.634846      1.528599      5.094978
  Mo     -3.278445      2.819201      4.843936
  N      -4.800739      2.316814      6.049551
  C      -4.620868      2.022099      7.478617
  C      -3.132504      1.940327      7.800195
  N      -2.407837      2.999245      7.060141
  C      -0.938638      2.804389      7.032170
  C      -0.536993      1.699598      6.037761
  C      -2.745874      4.364059      7.543221
  C      -2.569004      5.347259      6.403385
  N      -3.183081      4.785410      5.187849
  H       0.386384      1.996876      5.518429
  H      -0.342352      0.744877      6.548090
  H      -0.498464      3.756290      6.712867
  H      -0.554828      2.585044      8.042293
  H      -3.049317      6.305560      6.642181
  H      -1.507690      5.546800      6.189581
  H      -3.797331      4.365288      7.855552
  H      -2.132964      4.635179      8.419584
  H      -5.117524      1.071945      7.728565
  H      -5.131576      2.799978      8.068446
  H      -2.725870      0.972952      7.474581
  H      -2.966086      2.024646      8.887650
  C      -2.035937      0.339798      4.669727
  N      -3.258115      0.375963      4.160818
  C      -3.919498     -0.632535      3.532637
  O      -4.757510     -0.333189      2.640931
  C      -3.706382     -2.052077      3.903214
  C      -3.913408     -3.050875      2.938726
  C      -3.718254     -4.387752      3.274605
  C      -3.337908     -4.748985      4.570178
  C      -3.156974     -3.748938      5.526858
  Br     -2.666435     -4.221751      7.304496
  C      -3.332832     -2.405270      5.210224
  C      -4.110192      5.571449      4.532802
  N      -4.652426      6.614251      5.061740
  C      -5.620131      7.266574      4.266234
  O      -5.479761      7.464943      3.062664
  C      -6.837070      7.682622      5.021514
  C      -7.978857      8.073964      4.305262
  C      -9.143741      8.414437      4.986568
  C      -9.182848      8.391650      6.384416
  C      -8.035972      8.016902      7.083995
  Br     -8.056430      8.024876      8.993547
  C      -6.867328      7.649291      6.424568
  C      -6.064682      2.598865      5.619005
  N      -7.088281      2.705901      6.403079
  C      -8.284087      3.061460      5.730464
  O      -8.531788      2.730944      4.571455
  C      -9.215565      3.888657      6.545626
  C      -9.069809      4.022466      7.934487
  C      -9.959932      4.819406      8.651867
  C     -10.981633      5.508767      7.995998
  C     -11.105711      5.376333      6.610678
  Br    -12.474950      6.348409      5.704684
  C     -10.248183      4.566794      5.877730
  H      -1.387581     -0.547644      4.726665
  H      -4.217914     -2.765337      1.932309
  H      -3.865045     -5.166105      2.524859
  H      -3.192030     -5.796089      4.834782
  H      -3.224414     -1.644950      5.982834
  H      -4.402506      5.198630      3.541704
  H      -7.935713      8.094475      3.216194
  H     -10.039729      8.700735      4.434440
  H     -10.093305      8.662726      6.918348
  H      -5.978807      7.356450      6.980164
  H      -6.157409      2.800842      4.540939
  H      -8.264965      3.490936      8.439749
  H      -9.856479      4.920967      9.732659
  H     -11.669080      6.145984      8.551960
  H     -10.349770      4.457936      4.798540
  N      -3.758326      2.889259      3.104290
  N      -4.542101      2.225746      2.126443
  H      -5.499420      2.615267      2.114400
  H      -4.632499      1.111911      2.336628
  H      -4.142093      2.375024      1.187775
76
Coordinates from ORCA-job orca E -13839.430097383822
  N      -1.635896      1.527910      5.095591
  Mo     -3.282853      2.815354      4.846385
  N      -4.800476      2.307613      6.055402
  C      -4.616874      2.020240      7.485494
  C      -3.127773      1.940967      7.804268
  N      -2.406564      2.999768      7.060716
  C      -0.937107      2.808100      7.029052
  C      -0.535856      1.702744      6.034901
  C      -2.745015      4.364598      7.543509
  C      -2.575349      5.346590      6.401731
  N      -3.194072      4.782286      5.189867
  H       0.385022      2.001762      5.511817
  H      -0.336936      0.748924      6.545573
  H      -0.499891      3.760754      6.706670
  H      -0.549712      2.591068      8.038577
  H      -3.057028      6.303714      6.642622
  H      -1.515591      5.549087      6.182934
  H      -3.795076      4.364589      7.860101
  H      -2.128950      4.638395      8.416703
  H      -5.112599      1.071273      7.741622
  H      -5.127018      2.800340      8.072580
  H      -2.720107      0.973439      7.479898
  H      -2.959114      2.028057      8.891454
  C      -2.034556      0.338620      4.669536
  N      -3.257416      0.372285      4.162611
  C      -3.916471     -0.636832      3.532595
  O      -4.754456     -0.337415      2.640939
  C      -3.701018     -2.056670      3.900165
  C      -3.902887     -3.052891      2.931876
  C      -3.707162     -4.390505      3.264569
  C      -3.331944     -4.755132      4.560957
  C      -3.155953     -3.757616      5.521121
  Br     -2.672750     -4.235579      7.299694
  C      -3.331842     -2.413119      5.207639
  C      -4.123211      5.567284      4.537061
  N      -4.661745      6.611664      5.066690
  C      -5.632024      7.265016      4.274735
  O      -5.500760      7.454819      3.068875
  C      -6.842913      7.686445      5.036506
  C      -7.986564      8.082750      4.326171
  C      -9.145817      8.430918      5.013290
  C      -9.177564      8.409415      6.411303
  C      -8.029160      8.028757      7.105120
  Br     -8.041421      8.034904      9.014607
  C      -6.865826      7.654993      6.439899
  C      -6.065279      2.586233      5.625300
  N      -7.087988      2.698597      6.409501
  C      -8.286911      3.039396      5.735661
  O      -8.538001      2.688480      4.583387
  C      -9.214983      3.883845      6.536926
  C      -9.062923      4.048488      7.921826
  C      -9.949913      4.861028      8.625490
  C     -10.975638      5.534223      7.959331
  C     -11.107453      5.369674      6.578338
  Br    -12.485391      6.315925      5.658478
  C     -10.251946      4.545367      5.859367
  H      -1.384238     -0.547600      4.723477
  H      -4.203746     -2.764540      1.925022
  H      -3.849802     -5.166722      2.511837
  H      -3.186262     -5.802736      4.823532
  H      -3.226931     -1.655142      5.982908
  H      -4.420887      5.192015      3.548167
  H      -7.949156      8.102213      3.236901
  H     -10.043105      8.721645      4.465678
  H     -10.083904      8.684984      6.949758
  H      -5.976034      7.357616      6.991014
  H      -6.160271      2.775436      4.545318
  H      -8.255298      3.528900      8.434939
  H      -9.841198      4.986990      9.703167
  H     -11.660717      6.183420      8.504182
  H     -10.359275      4.411647      4.783610
  N      -3.766732      2.882002      3.108130
  N      -4.549723      2.215027      2.132315
  H      -5.509111      2.599528      2.123199
  H      -4.633893      1.100620      2.343351
  H      -4.153260      2.366307      1.192568
76
Coordinates from ORCA-job orca E -13839.430096575326
  N      -1.636881      1.526291      5.096492
  Mo     -3.286568      2.810702      4.846164
  N      -4.803117      2.299129      6.054926
  C      -4.619175      2.014834      7.485547
  C      -3.130006      1.937820      7.804641
  N      -2.410401      2.997607      7.060901
  C      -0.940610      2.808645      7.029328
  C      -0.537137      1.703848      6.035493
  C      -2.750894      4.361969      7.543450
  C      -2.584474      5.343922      6.401153
  N      -3.203458      4.777980      5.190233
  H       0.382875      2.004830      5.512006
  H      -0.335817      0.750663      6.546403
  H      -0.505162      3.762022      6.706520
  H      -0.552738      2.592763      8.038966
  H      -3.068000      6.299986      6.642618
  H      -1.525377      5.548879      6.181136
  H      -3.800593      4.360248      7.861043
  H      -2.134477      4.637327      8.415851
  H      -5.113992      1.065926      7.743690
  H      -5.130197      2.795450      8.071050
  H      -2.720711      0.970787      7.480640
  H      -2.961637      2.025473      8.891961
  C      -2.032828      0.336447      4.669802
  N      -3.255569      0.367903      4.162349
  C      -3.911803     -0.642449      3.531474
  O      -4.750434     -0.344799      2.639802
  C      -3.692785     -2.061961      3.898101
  C      -3.890148     -3.057836      2.928480
  C      -3.691419     -4.395217      3.260281
  C      -3.317807     -4.760001      4.557144
  C      -3.146203     -3.762863      5.518479
  Br     -2.665260     -4.241333      7.297602
  C      -3.324926     -2.418508      5.205894
  C      -4.134743      5.561040      4.538444
  N      -4.673704      6.605002      5.068553
  C      -5.648111      7.255426      4.279252
  O      -5.522680      7.442264      3.072311
  C      -6.852935      7.683349      5.046962
  C      -7.999900      8.080030      4.342277
  C      -9.153671      8.434798      5.035261
  C      -9.176490      8.419482      6.433528
  C      -8.024836      8.038308      7.121641
  Br     -8.025168      8.052731      9.031107
  C      -6.866972      7.658104      6.450622
  C      -6.067688      2.577896      5.624156
  N      -7.090028      2.695615      6.407921
  C      -8.288357      3.035584      5.733081
  O      -8.544074      2.673272      4.585348
  C      -9.212319      3.889818      6.528766
  C      -9.056202      4.067344      7.911650
  C      -9.938208      4.890165      8.609588
  C     -10.963113      5.560624      7.939432
  C     -11.099475      5.382713      6.560590
  Br    -12.476707      6.324568      5.635255
  C     -10.248800      4.548232      5.847530
  H      -1.381496     -0.549017      4.723932
  H      -4.189927     -2.769248      1.921352
  H      -3.830485     -5.171119      2.506551
  H      -3.169973     -5.807415      4.819210
  H      -3.223130     -1.660984      5.982013
  H      -4.434829      5.183654      3.551024
  H      -7.969414      8.094588      3.252716
  H     -10.053509      8.725908      4.492107
  H     -10.078454      8.700158      6.976613
  H      -5.974605      7.360375      6.997335
  H      -6.162412      2.763003      4.543533
  H      -8.249086      3.549937      8.427764
  H      -9.826043      5.026529      9.685636
  H     -11.643977      6.218135      8.479539
  H     -10.359299      4.404601      4.773382
  N      -3.770613      2.876191      3.108094
  N      -4.553032      2.208442      2.132446
  H      -5.512752      2.592037      2.123427
  H      -4.636384      1.093739      2.343892
  H      -4.156933      2.360180      1.192647
76
Coordinates from ORCA-job orca E -13839.430101579135
  N      -1.635701      1.526561      5.096504
  Mo     -3.285220      2.811441      4.846076
  N      -4.802263      2.300308      6.054631
  C      -4.618565      2.014095      7.484886
  C      -3.129509      1.936818      7.804180
  N      -2.409658      2.997048      7.061457
  C      -0.939895      2.807792      7.030286
  C      -0.536252      1.703357      6.035968
  C      -2.750354      4.361175      7.544540
  C      -2.582936      5.343640      6.402755
  N      -3.201385      4.778511      5.191230
  H       0.384057      2.004418      5.513032
  H      -0.335399      0.749788      6.546446
  H      -0.504132      3.761292      6.708203
  H      -0.552450      2.591276      8.039944
  H      -3.065965      6.299927      6.644199
  H      -1.523626      5.547847      6.183397
  H      -3.800314      4.359416      7.861469
  H      -2.134428      4.635996      8.417509
  H      -5.113293      1.064779      7.741674
  H      -5.129776      2.793962      8.071327
  H      -2.720213      0.970076      7.479565
  H      -2.961486      2.023504      8.891505
  C      -2.032995      0.336992      4.670473
  N      -3.255662      0.370054      4.162611
  C      -3.913274     -0.639628      3.532145
  O      -4.752236     -0.341252      2.641040
  C      -3.694988     -2.059410      3.898402
  C      -3.892708     -3.054976      2.928573
  C      -3.694465     -4.392506      3.260085
  C      -3.320923     -4.757717      4.556827
  C      -3.149133     -3.760886      5.518445
  Br     -2.668336     -4.239849      7.297449
  C      -3.327457     -2.416409      5.206171
  C      -4.131945      5.562034      4.538844
  N      -4.671197      6.606023      5.068613
  C      -5.642573      7.258353      4.277132
  O      -5.514116      7.444532      3.070406
  C      -6.850247      7.685163      5.040979
  C      -7.994648      8.082724      4.332573
  C      -9.150824      8.436992      5.021780
  C      -9.178678      8.420182      6.419946
  C      -8.029596      8.037964      7.111796
  Br     -8.036820      8.050072      9.021278
  C      -6.869329      7.658352      6.444542
  C      -6.066803      2.579840      5.624389
  N      -7.089025      2.695384      6.408690
  C      -8.287673      3.036803      5.735029
  O      -8.541852      2.680900      4.584930
  C      -9.212101      3.887640      6.533790
  C      -9.055906      4.060264      7.917257
  C      -9.938662      4.879573      8.618350
  C     -10.964499      5.551308      7.950870
  C     -11.100791      5.378428      6.571375
  Br    -12.479110      6.322338      5.649713
  C     -10.249311      4.547585      5.855109
  H      -1.383054     -0.549431      4.725368
  H      -4.192402     -2.766068      1.921512
  H      -3.833792     -5.168198      2.506193
  H      -3.173338     -5.805250      4.818589
  H      -3.225612     -1.659095      5.982502
  H      -4.429876      5.186006      3.550287
  H      -7.960221      8.098457      3.243136
  H     -10.048658      8.728826      4.475678
  H     -10.082559      8.700457      6.960113
  H      -5.978950      7.359942      6.994151
  H      -6.161854      2.767487      4.544187
  H      -8.248135      3.541803      8.431296
  H      -9.826427      5.012089      9.694854
  H     -11.646153      6.205898      8.493528
  H     -10.359877      4.407783      4.780477
  N      -3.769997      2.878430      3.108139
  N      -4.553339      2.210689      2.133119
  H      -5.513219      2.593970      2.125235
  H      -4.636006      1.095977      2.344352
  H      -4.158147      2.362880      1.192989
76
Coordinates from ORCA-job orca E -13839.430105895650
  N      -1.631623      1.527005      5.094679
  Mo     -3.280139      2.813500      4.842348
  N      -4.798774      2.305551      6.050638
  C      -4.616187      2.017553      7.480663
  C      -3.127424      1.938739      7.801065
  N      -2.405844      2.998226      7.059076
  C      -0.936263      2.807352      7.029190
  C      -0.532833      1.702531      6.035119
  C      -2.745646      4.362693      7.541712
  C      -2.575903      5.344788      6.399925
  N      -3.194329      4.780493      5.188024
  H       0.388252      2.002700      5.513098
  H      -0.333503      0.748690      6.545654
  H      -0.499197      3.760355      6.707570
  H      -0.549904      2.590354      8.039148
  H      -3.057322      6.302018      6.640804
  H      -1.516036      5.546793      6.181229
  H      -3.795911      4.362078      7.857571
  H      -2.130317      4.636968      8.415256
  H      -5.111768      1.068311      7.736038
  H      -5.127230      2.797196      8.067532
  H      -2.718883      0.971529      7.476809
  H      -2.960303      2.025053      8.888595
  C      -2.032551      0.337836      4.671429
  N      -3.255126      0.374453      4.163029
  C      -3.916537     -0.634476      3.535339
  O      -4.756561     -0.335603      2.645471
  C      -3.700752     -2.054294      3.903189
  C      -3.899311     -3.050526      2.934274
  C      -3.703449     -4.388030      3.267360
  C      -3.331569     -4.752490      4.564767
  C      -3.159080     -3.754954      5.525528
  Br     -2.680687     -4.232723      7.305473
  C      -3.334986     -2.410524      5.211673
  C      -4.125855      5.563967      4.536781
  N      -4.667070      6.605887      5.068589
  C      -5.638588      7.258757      4.277659
  O      -5.509493      7.447112      3.071319
  C      -6.847860      7.681922      5.040958
  C      -7.991715      8.080369      4.332119
  C      -9.149098      8.431679      5.020751
  C      -9.178830      8.410890      6.418823
  C      -8.030349      8.027718      7.111141
  Br     -8.039997      8.034489      9.020636
  C      -6.868814      7.651047      6.444391
  C      -6.062753      2.586575      5.620083
  N      -7.085766      2.699992      6.403861
  C      -8.283678      3.043188      5.729548
  O      -8.534032      2.694814      4.576277
  C      -9.211725      3.887152      6.531420
  C      -9.058742      4.051963      7.916208
  C      -9.945416      4.864304      8.620470
  C     -10.972005      5.536905      7.955030
  C     -11.104937      5.372006      6.574203
  Br    -12.484356      6.317232      5.655500
  C     -10.249518      4.548163      5.854630
  H      -1.386139     -0.550966      4.728996
  H      -4.197760     -2.762233      1.926671
  H      -3.843409     -5.164294      2.514175
  H      -3.185810     -5.799997      4.827678
  H      -3.232863     -1.652562      5.987350
  H      -4.422727      5.189607      3.547310
  H      -7.955829      8.099251      3.242788
  H     -10.046441      8.724273      4.474243
  H     -10.083672      8.688909      6.958552
  H      -5.978880      7.351938      6.994345
  H      -6.157241      2.776887      4.540281
  H      -8.250511      3.532685      8.428680
  H      -9.835785      4.990519      9.698004
  H     -11.656904      6.185933      8.500270
  H     -10.357639      4.414432      4.778964
  N      -3.766381      2.882414      3.104693
  N      -4.553083      2.214807      2.131986
  H      -5.512405      2.599514      2.125863
  H      -4.636810      1.100657      2.344688
  H      -4.159684      2.365500      1.190893
76
Coordinates from ORCA-job orca E -13839.430113448505
  N      -1.623556      1.526957      5.091660
  Mo     -3.273359      2.813322      4.835090
  N      -4.794461      2.307641      6.042167
  C      -4.613906      2.016320      7.471720
  C      -3.125733      1.936653      7.794711
  N      -2.402344      2.996681      7.055620
  C      -0.932744      2.805471      7.028907
  C      -0.526731      1.701786      6.034282
  C      -2.743104      4.360802      7.538240
  C      -2.571052      5.343256      6.396969
  N      -3.188651      4.780191      5.184181
  H       0.395143      2.003130      5.514417
  H      -0.327962      0.747353      6.544010
  H      -0.494749      3.758773      6.709480
  H      -0.548687      2.587259      8.039490
  H      -3.050993      6.301251      6.637547
  H      -1.510566      5.543086      6.179425
  H      -3.793928      4.360228      7.852250
  H      -2.129279      4.634798      8.412940
  H      -5.109868      1.066525      7.724253
  H      -5.125883      2.794753      8.059365
  H      -2.716875      0.969652      7.470269
  H      -2.960990      2.021171      8.882743
  C      -2.030128      0.338345      4.673723
  N      -3.252375      0.381378      4.163428
  C      -3.919962     -0.626641      3.540982
  O      -4.763535     -0.328001      2.654524
  C      -3.705807     -2.046410      3.910597
  C      -3.902606     -3.043481      2.942297
  C      -3.708496     -4.380763      3.277382
  C      -3.340328     -4.744048      4.576145
  C      -3.169889     -3.745619      5.536341
  Br     -2.696845     -4.221608      7.318160
  C      -3.343902     -2.401394      5.220484
  C      -4.122345      5.562819      4.534917
  N      -4.667382      6.601072      5.070135
  C      -5.639028      7.254567      4.279756
  O      -5.510069      7.443520      3.073447
  C      -6.848808      7.676655      5.042737
  C      -7.991658      8.077814      4.333733
  C      -9.149084      8.429338      5.022115
  C      -9.179945      8.405870      6.420132
  C      -8.032581      8.019667      7.112623
  Br     -8.043897      8.022130      9.022130
  C      -6.870934      7.642880      6.446066
  C      -6.057239      2.592325      5.611139
  N      -7.081176      2.704037      6.394213
  C      -8.277559      3.052049      5.719410
  O      -8.524100      2.714064      4.562143
  C      -9.208574      3.888413      6.525795
  C      -9.057242      4.044631      7.911753
  C      -9.946878      4.849718      8.620568
  C     -10.975113      5.523391      7.958729
  C     -11.106329      5.367166      6.576714
  Br    -12.487926      6.314244      5.663142
  C     -10.247741      4.550852      5.852457
  H      -1.390852     -0.555117      4.737306
  H      -4.198412     -2.756116      1.933646
  H      -3.846993     -5.157784      2.524708
  H      -3.195900     -5.791372      4.840521
  H      -3.243565     -1.642605      5.995637
  H      -4.416896      5.191329      3.543719
  H      -7.954848      8.098737      3.244468
  H     -10.045583      8.724127      4.475376
  H     -10.084820      8.684058      6.959748
  H      -5.981819      7.341486      6.996121
  H      -6.150745      2.787345      4.532093
  H      -8.247886      3.524301      8.421384
  H      -9.838368      4.969265      9.698957
  H     -11.662593      6.166602      8.507576
  H     -10.354526      4.424036      4.775828
  N      -3.763428      2.887561      3.098330
  N      -4.556768      2.219659      2.130595
  H      -5.515364      2.606234      2.128746
  H      -4.641447      1.106498      2.346290
  H      -4.167695      2.368264      1.187402
76
Coordinates from ORCA-job orca E -13839.430118848702
  N      -1.615661      1.527705      5.087570
  Mo     -3.266995      2.813518      4.827693
  N      -4.790122      2.310436      6.033944
  C      -4.611211      2.016582      7.463165
  C      -3.123476      1.935749      7.788245
  N      -2.398278      2.995870      7.051297
  C      -0.928670      2.804263      7.027347
  C      -0.520370      1.701961      6.031882
  C      -2.739474      4.359848      7.533703
  C      -2.565560      5.342430      6.392791
  N      -3.182797      4.780393      5.179361
  H       0.401914      2.004714      5.513676
  H      -0.321656      0.746988      6.540590
  H      -0.489809      3.757857      6.710154
  H      -0.546668      2.584637      8.038410
  H      -3.044255      6.301061      6.633240
  H      -1.504561      5.540573      6.176041
  H      -3.790641      4.359545      7.846416
  H      -2.126717      4.633675      8.409178
  H      -5.107784      1.066533      7.713520
  H      -5.123673      2.794243      8.051321
  H      -2.714691      0.968655      7.463799
  H      -2.960535      2.019016      8.876743
  C      -2.027464      0.339546      4.674730
  N      -3.249658      0.388216      4.163445
  C      -3.923444     -0.619183      3.546706
  O      -4.770389     -0.321011      2.663486
  C      -3.711301     -2.038696      3.918937
  C      -3.907391     -3.037121      2.951976
  C      -3.715721     -4.374084      3.289825
  C      -3.351012     -4.735602      4.590034
  C      -3.181478     -3.735761      5.548916
  Br     -2.713445     -4.209163      7.332724
  C      -3.352834     -2.391839      5.230258
  C      -4.118266      5.562743      4.532330
  N      -4.666208      6.597686      5.071136
  C      -5.639857      7.250894      4.282888
  O      -5.512392      7.442339      3.076772
  C      -6.849098      7.670687      5.047889
  C      -7.992711      8.073382      4.340966
  C      -9.149457      8.423134      5.031338
  C      -9.178951      8.396211      6.429326
  C      -8.030917      8.008337      7.119751
  Br     -8.040420      8.005867      9.029275
  C      -6.869860      7.633361      6.451141
  C      -6.051912      2.597764      5.602287
  N      -7.076949      2.708297      6.384288
  C      -8.271798      3.059426      5.708139
  O      -8.514924      2.727879      4.548236
  C      -9.206308      3.889404      6.517051
  C      -9.057898      4.038941      7.904078
  C      -9.951053      4.837867      8.615428
  C     -10.980084      5.511954      7.955243
  C     -11.108331      5.362508      6.572180
  Br    -12.491095      6.310276      5.661070
  C     -10.246095      4.552472      5.845252
  H      -1.394343     -0.557837      4.743508
  H      -4.200770     -2.751194      1.942205
  H      -3.853564     -5.152236      2.538197
  H      -3.208591     -5.782670      4.856503
  H      -3.253394     -1.631792      6.004323
  H      -4.412333      5.193391      3.540220
  H      -7.956947      8.096952      3.251729
  H     -10.046491      8.719193      4.486170
  H     -10.083289      8.673033      6.970521
  H      -5.980178      7.330646      6.999538
  H      -6.144278      2.795908      4.523740
  H      -8.248065      3.518104      8.412421
  H      -9.844774      4.952147      9.694614
  H     -11.670490      6.150254      8.506123
  H     -10.350536      4.431001      4.767767
  N      -3.760774      2.892816      3.091858
  N      -4.560124      2.224686      2.128563
  H      -5.517643      2.613900      2.129784
  H      -4.646828      1.112881      2.347558
  H      -4.174441      2.370385      1.183575
76
Coordinates from ORCA-job orca E -13839.430124436762
  N      -1.609181      1.528963      5.083390
  Mo     -3.265172      2.810776      4.822300
  N      -4.788975      2.306366      6.027514
  C      -4.610729      2.009827      7.456245
  C      -3.123205      1.929561      7.782635
  N      -2.398088      2.991696      7.048743
  C      -0.928120      2.802314      7.027252
  C      -0.515337      1.703948      6.028974
  C      -2.741809      4.354535      7.532273
  C      -2.568367      5.338661      6.392604
  N      -3.184575      4.777624      5.178168
  H       0.406200      2.011307      5.512233
  H      -0.313818      0.748158      6.535059
  H      -0.490081      3.757589      6.714027
  H      -0.547888      2.580221      8.038455
  H      -3.047807      6.296641      6.634087
  H      -1.507387      5.537839      6.176555
  H      -3.793153      4.352464      7.844336
  H      -2.130092      4.628494      8.408441
  H      -5.106696      1.058874      7.704406
  H      -5.124301      2.785935      8.045427
  H      -2.713226      0.963438      7.456722
  H      -2.961613      2.010485      8.871555
  C      -2.023780      0.340933      4.674145
  N      -3.246203      0.393340      4.162340
  C      -3.924429     -0.614101      3.550489
  O      -4.775473     -0.317310      2.670962
  C      -3.711638     -2.033206      3.924358
  C      -3.906287     -3.032813      2.958384
  C      -3.714767     -4.369324      3.298180
  C      -3.351901     -4.729144      4.599369
  C      -3.183911     -3.728087      5.557250
  Br     -2.718600     -4.199091      7.342395
  C      -3.354865     -2.384574      5.236587
  C      -4.120083      5.560551      4.532145
  N      -4.668827      6.594280      5.072741
  C      -5.643247      7.247669      4.285576
  O      -5.516859      7.439719      3.079411
  C      -6.851018      7.668762      5.052145
  C      -7.995172      8.072587      4.346758
  C      -9.150611      8.423523      5.038720
  C      -9.178205      8.396654      6.436755
  C      -8.029645      8.007601      7.125628
  Br     -8.036778      8.004860      9.035185
  C      -6.869884      7.631478      6.455437
  C      -6.050320      2.595493      5.595924
  N      -7.075642      2.705955      6.377561
  C      -8.269664      3.059517      5.701180
  O      -8.513064      2.728745      4.541087
  C      -9.203700      3.889429      6.510643
  C      -9.054677      4.038681      7.897638
  C      -9.947038      4.838033      8.609465
  C     -10.976083      5.512656      7.949824
  C     -11.105056      5.363399      6.566815
  Br    -12.487799      6.311946      5.656500
  C     -10.243473      4.553093      5.839393
  H      -1.394974     -0.559109      4.746818
  H      -4.198554     -2.748286      1.947887
  H      -3.851381     -5.148445      2.547328
  H      -3.209749     -5.775861      4.867339
  H      -3.256503     -1.623449      6.009767
  H      -4.414054      5.192609      3.539504
  H      -7.960842      8.096007      3.257468
  H     -10.048086      8.720465      4.494767
  H     -10.081502      8.674373      6.979219
  H      -5.979765      7.327784      7.002571
  H      -6.142150      2.795621      4.517755
  H      -8.244877      3.517370      8.405556
  H      -9.840101      4.952292      9.688582
  H     -11.665910      6.151273      8.501043
  H     -10.348213      4.432029      4.761896
  N      -3.763093      2.896532      3.087657
  N      -4.566290      2.227565      2.127463
  H      -5.523188      2.618273      2.130757
  H      -4.653859      1.117134      2.349119
  H      -4.183058      2.371406      1.181213
76
Coordinates from ORCA-job orca E -13839.430131569277
  N      -1.602253      1.532151      5.077042
  Mo     -3.264826      2.807860      4.817232
  N      -4.788655      2.301349      6.021520
  C      -4.610273      2.001022      7.449464
  C      -3.122745      1.921358      7.776282
  N      -2.398341      2.986286      7.045900
  C      -0.927866      2.800091      7.026701
  C      -0.509549      1.707993      6.023505
  C      -2.745088      4.347557      7.531410
  C      -2.572600      5.334080      6.393744
  N      -3.187524      4.774642      5.177795
  H       0.410327      2.022291      5.508074
  H      -0.303306      0.750912      6.525210
  H      -0.491284      3.757925      6.719408
  H      -0.549470      2.573847      8.037675
  H      -3.053572      6.290842      6.637028
  H      -1.511796      5.535516      6.178638
  H      -3.796540      4.343100      7.842992
  H      -2.134451      4.621341      8.408391
  H      -5.105354      1.048878      7.694879
  H      -5.124759      2.774985      8.040604
  H      -2.711505      0.956594      7.447756
  H      -2.961806      1.999142      8.865597
  C      -2.019177      0.344118      4.671136
  N      -3.242381      0.399674      4.160166
  C      -3.925798     -0.608078      3.554296
  O      -4.781381     -0.312940      2.678997
  C      -3.712306     -2.026559      3.930606
  C      -3.907483     -3.027968      2.966657
  C      -3.716389     -4.363882      3.309121
  C      -3.353732     -4.721266      4.611039
  C      -3.185302     -3.718377      5.566917
  Br     -2.720458     -4.185909      7.353087
  C      -3.355534     -2.375425      5.243476
  C      -4.121175      5.559902      4.532221
  N      -4.668635      6.593880      5.073879
  C      -5.643268      7.248391      4.287965
  O      -5.516874      7.443147      3.082233
  C      -6.850215      7.669242      5.055987
  C      -7.994985      8.073666      4.351990
  C      -9.149860      8.423770      5.045345
  C      -9.176194      8.395584      6.443377
  C      -8.026965      8.006088      7.130864
  Br     -8.032382      8.001868      9.040443
  C      -6.867807      7.630682      6.459280
  C      -6.050113      2.591242      5.590690
  N      -7.075485      2.700730      6.372311
  C      -8.269259      3.055266      5.695975
  O      -8.513760      2.722707      4.536642
  C      -9.202295      3.886631      6.505004
  C      -9.052997      4.036712      7.891890
  C      -9.944165      4.837886      8.603143
  C     -10.972292      5.513477      7.943048
  C     -11.101608      5.363323      6.560176
  Br    -12.483088      6.313071      5.649232
  C     -10.241211      4.551203      5.833319
  H      -1.393678     -0.557922      4.746687
  H      -4.199888     -2.745490      1.955621
  H      -3.853295     -5.144431      2.559802
  H      -3.212132     -5.767522      4.881075
  H      -3.256700     -1.612718      6.015053
  H      -4.415934      5.193270      3.539346
  H      -7.961581      8.098118      3.262692
  H     -10.047867      8.721164      4.502532
  H     -10.079025      8.672688      6.986896
  H      -5.977139      7.326582      7.005273
  H      -6.141800      2.793203      4.512934
  H      -8.243906      3.514689      8.400208
  H      -9.836981      4.952921      9.682162
  H     -11.661135      6.153538      8.493815
  H     -10.345993      4.429511      4.755894
  N      -3.767727      2.901874      3.084110
  N      -4.573259      2.231488      2.125914
  H      -5.529440      2.623888      2.129522
  H      -4.661960      1.123068      2.350275
  H      -4.191016      2.373013      1.178933
76
Coordinates from ORCA-job orca E -13839.430141111741
  N      -1.594987      1.537990      5.067711
  Mo     -3.267778      2.803635      4.812979
  N      -4.790815      2.292559      6.015849
  C      -4.611160      1.985887      7.442353
  C      -3.123358      1.907511      7.768516
  N      -2.401057      2.977328      7.043352
  C      -0.929739      2.796568      7.026569
  C      -0.503301      1.715152      6.014752
  C      -2.752559      4.335914      7.532735
  C      -2.581780      5.326757      6.398689
  N      -3.194422      4.770136      5.180073
  H       0.413399      2.040883      5.500845
  H      -0.288843      0.755955      6.508917
  H      -0.495996      3.758713      6.728965
  H      -0.553496      2.563236      8.036724
  H      -3.065782      6.281192      6.645165
  H      -1.521423      5.532588      6.185304
  H      -3.804200      4.327466      7.843601
  H      -2.143546      4.608918      8.411128
  H      -5.104467      1.031708      7.683510
  H      -5.126783      2.756159      8.037310
  H      -2.710091      0.945267      7.435025
  H      -2.962399      1.980102      8.858204
  C      -2.012998      0.349717      4.664436
  N      -3.237625      0.407365      4.155816
  C      -3.926702     -0.601260      3.557117
  O      -4.788143     -0.308593      2.687336
  C      -3.711501     -2.018704      3.936888
  C      -3.909756     -3.022916      2.976529
  C      -3.718367     -4.357886      3.322578
  C      -3.352603     -4.711516      4.624658
  C      -3.181136     -3.705803      5.577012
  Br     -2.712061     -4.167997      7.363465
  C      -3.351365     -2.363750      5.249811
  C      -4.123201      5.560251      4.533691
  N      -4.666282      6.596870      5.074852
  C      -5.638651      7.254947      4.289312
  O      -5.509611      7.454034      3.084613
  C      -6.846031      7.675192      5.057122
  C      -7.990254      8.080516      4.352826
  C      -9.145858      8.429055      5.045835
  C      -9.173300      8.398747      6.443794
  C      -8.024442      8.008742      7.131611
  Br     -8.031191      8.002409      9.041197
  C      -6.864720      7.634581      6.460371
  C      -6.053125      2.582480      5.587098
  N      -7.077932      2.689403      6.369601
  C      -8.272433      3.044069      5.694675
  O      -8.519976      2.707550      4.537192
  C      -9.202349      3.879605      6.502871
  C      -9.051697      4.031806      7.889378
  C      -9.939548      4.837607      8.599541
  C     -10.965509      5.515755      7.938691
  C     -11.096245      5.363360      6.556213
  Br    -12.474608      6.316473      5.644126
  C     -10.239304      4.546514      5.830486
  H      -1.389278     -0.553373      4.741362
  H      -4.204838     -2.743547      1.965401
  H      -3.857563     -5.140616      2.575956
  H      -3.210977     -5.757038      4.897493
  H      -3.249892     -1.598681      6.018720
  H      -4.418928      5.195079      3.540580
  H      -7.955916      8.106746      3.263590
  H     -10.043580      8.727024      4.502872
  H     -10.076679      8.674697      6.986969
  H      -5.974364      7.329971      7.006573
  H      -6.145384      2.787225      4.510029
  H      -8.244163      3.508019      8.398364
  H      -9.831361      4.954471      9.678276
  H     -11.651534      6.159562      8.488619
  H     -10.344980      4.423021      4.753352
  N      -3.776892      2.909039      3.081905
  N      -4.581872      2.235911      2.123871
  H      -5.537436      2.629735      2.124862
  H      -4.671411      1.130362      2.351202
  H      -4.198112      2.374697      1.177088
76
Coordinates from ORCA-job orca E -13839.430151292701
  N      -1.589061      1.545542      5.056961
  Mo     -3.272614      2.800224      4.810196
  N      -4.794789      2.284630      6.011345
  C      -4.613067      1.969778      7.435912
  C      -3.124788      1.892365      7.760477
  N      -2.404910      2.967627      7.041027
  C      -0.932703      2.792483      7.026357
  C      -0.497963      1.723736      6.004165
  C      -2.761120      4.323264      7.535110
  C      -2.591149      5.319090      6.405423
  N      -3.201064      4.766216      5.183473
  H       0.414887      2.062372      5.491825
  H      -0.274127      0.762083      6.489300
  H      -0.502018      3.759405      6.740210
  H      -0.558650      2.550418      8.035231
  H      -3.078208      6.271089      6.655405
  H      -1.531145      5.529383      6.194496
  H      -3.813147      4.310881      7.844571
  H      -2.154173      4.594615      8.415484
  H      -5.104464      1.013284      7.671855
  H      -5.129472      2.735560      8.036011
  H      -2.709650      0.933014      7.420876
  H      -2.963131      1.958849      8.850440
  C      -2.007077      0.356876      4.655325
  N      -3.233521      0.415055      4.150516
  C      -3.927969     -0.594819      3.559187
  O      -4.794345     -0.304716      2.694171
  C      -3.710859     -2.011051      3.942964
  C      -3.914178     -3.018500      2.987078
  C      -3.722177     -4.352400      3.336940
  C      -3.350867     -4.701769      4.638602
  C      -3.174441     -3.692840      5.586622
  Br     -2.697732     -4.148947      7.372624
  C      -3.345127     -2.351821      5.255425
  C      -4.123256      5.562629      4.535387
  N      -4.660171      6.603184      5.074983
  C      -5.628098      7.266989      4.289131
  O      -5.493802      7.472252      3.086128
  C      -6.837879      7.684723      5.054744
  C      -7.980255      8.091268      4.348223
  C      -9.138338      8.436498      5.038822
  C      -9.169944      8.402140      6.436591
  C      -8.022693      8.011436      7.126700
  Br     -8.034630      8.000842      9.036247
  C      -6.860734      7.640073      6.457819
  C      -6.058359      2.574423      5.585585
  N      -7.082270      2.676879      6.369651
  C      -8.278219      3.031160      5.697170
  O      -8.528906      2.691809      4.541276
  C      -9.204757      3.870397      6.505315
  C      -9.053066      4.022901      7.891666
  C      -9.937580      4.832686      8.601479
  C     -10.960820      5.514698      7.940388
  C     -11.092558      5.361930      6.558056
  Br    -12.467076      6.320118      5.645536
  C     -10.239244      4.540888      5.832721
  H      -1.383218     -0.546118      4.731671
  H      -4.213667     -2.742574      1.976303
  H      -3.865257     -5.137610      2.593663
  H      -3.208840     -5.746449      4.914441
  H      -3.239712     -1.584211      6.021259
  H      -4.419655      5.198863      3.541981
  H      -7.942631      8.120920      3.259175
  H     -10.034784      8.735224      4.494169
  H     -10.075239      8.675675      6.977785
  H      -5.971724      7.334795      7.005831
  H      -6.151680      2.783296      4.509499
  H      -8.247478      3.496394      8.400941
  H      -9.828823      4.949808      9.680145
  H     -11.643912      6.161808      8.490114
  H     -10.345740      4.416807      4.755728
  N      -3.787436      2.916780      3.081097
  N      -4.588503      2.239970      2.120915
  H      -5.543560      2.634862      2.115963
  H      -4.678751      1.137490      2.350649
  H      -4.200181      2.375919      1.175554
76
Coordinates from ORCA-job orca E -13839.430158903824
  N      -1.584782      1.552622      5.047159
  Mo     -3.276687      2.798743      4.808178
  N      -4.798957      2.280079      6.007046
  C      -4.615518      1.956692      7.429577
  C      -3.126852      1.879495      7.752789
  N      -2.408571      2.959432      7.038791
  C      -0.935666      2.788454      7.026155
  C      -0.494136      1.731167      5.994573
  C      -2.768443      4.312547      7.537246
  C      -2.597343      5.312818      6.411685
  N      -3.204477      4.763993      5.186382
  H       0.415500      2.080845      5.483958
  H      -0.262530      0.767253      6.471519
  H      -0.507175      3.759388      6.750667
  H      -0.563825      2.538072      8.033775
  H      -3.086238      6.263163      6.664447
  H      -1.537297      5.525748      6.203723
  H      -3.821194      4.297383      7.844215
  H      -2.164023      4.581616      8.420093
  H      -5.105445      0.998102      7.660109
  H      -5.132471      2.718078      8.034873
  H      -2.710337      0.922698      7.407655
  H      -2.964746      1.940220      8.842968
  C      -2.002324      0.363587      4.646332
  N      -3.230186      0.421301      4.144986
  C      -3.928521     -0.589800      3.559418
  O      -4.798901     -0.301729      2.698344
  C      -3.710743     -2.004767      3.947847
  C      -3.920297     -3.015704      2.997007
  C      -3.728116     -4.348483      3.351021
  C      -3.350374     -4.693288      4.652060
  C      -3.167786     -3.680887      5.595181
  Br     -2.682041     -4.130473      7.380417
  C      -3.338648     -2.340954      5.259681
  C      -4.121212      5.565753      4.536771
  N      -4.653308      6.609139      5.075218
  C      -5.616235      7.279118      4.288829
  O      -5.476120      7.490458      3.087627
  C      -6.829339      7.693425      5.051221
  C      -7.969257      8.101383      4.341574
  C      -9.130455      8.443053      5.028749
  C      -9.167529      8.404182      6.426264
  C      -8.022536      8.012508      7.119586
  Br     -8.041399      7.996782      9.029027
  C      -6.857681      7.644203      6.454033
  C      -6.063405      2.570807      5.584070
  N      -7.086602      2.668023      6.369634
  C      -8.283825      3.022825      5.699794
  O      -8.536250      2.684563      4.544020
  C      -9.208117      3.862977      6.509538
  C      -9.055927      4.012743      7.896113
  C      -9.938315      4.823715      8.607250
  C     -10.959539      5.509783      7.947251
  C     -11.091717      5.359678      6.564674
  Br    -12.463464      6.323218      5.653640
  C     -10.240788      4.537307      5.838030
  H      -1.377390     -0.538785      4.721031
  H      -4.224718     -2.743278      1.986753
  H      -3.876066     -5.136381      2.611557
  H      -3.208101     -5.737061      4.931202
  H      -3.228406     -1.570677      6.022152
  H      -4.417084      5.203458      3.542680
  H      -7.927386      8.134854      3.252785
  H     -10.025098      8.742657      4.481606
  H     -10.075239      8.675129      6.964730
  H      -5.970580      7.338058      7.004668
  H      -6.157577      2.785064      4.509164
  H      -8.251784      3.483266      8.404598
  H      -9.829431      4.938621      9.686151
  H     -11.640686      6.158004      8.498107
  H     -10.347877      4.414996      4.760890
  N      -3.795062      2.923130      3.080342
  N      -4.590614      2.242429      2.117139
  H      -5.545119      2.638353      2.104475
  H      -4.681887      1.142533      2.349388
  H      -4.195992      2.375124      1.173894
76
Coordinates from ORCA-job orca E -13839.430164472100
  N      -1.581026      1.557716      5.039250
  Mo     -3.278522      2.798386      4.805348
  N      -4.802258      2.278959      6.001626
  C      -4.618200      1.948057      7.422388
  C      -3.129437      1.870278      7.745390
  N      -2.411321      2.953422      7.036125
  C      -0.937958      2.784712      7.026034
  C      -0.491064      1.736354      5.987262
  C      -2.773711      4.304828      7.537612
  C      -2.599873      5.308230      6.415195
  N      -3.204521      4.762882      5.187071
  H       0.416361      2.094341      5.478525
  H      -0.253912      0.770720      6.457951
  H      -0.510393      3.758447      6.759405
  H      -0.568658      2.527438      8.032809
  H      -3.089092      6.257997      6.669520
  H      -1.539339      5.521536      6.210190
  H      -3.827401      4.288258      7.841274
  H      -2.172102      4.571703      8.423031
  H      -5.107370      0.987903      7.648032
  H      -5.135624      2.705833      8.031833
  H      -2.712079      0.915219      7.396372
  H      -2.967775      1.926361      8.835881
  C      -1.998827      0.368341      4.639932
  N      -3.227826      0.425821      4.141205
  C      -3.929644     -0.586399      3.561164
  O      -4.801865     -0.300228      2.701725
  C      -3.710908     -2.000348      3.953117
  C      -3.923716     -3.013882      3.005762
  C      -3.731041     -4.345759      3.362851
  C      -3.349490     -4.687113      4.663689
  C      -3.163803     -3.672157      5.603432
  Br     -2.672899     -4.116821      7.388502
  C      -3.335172     -2.333076      5.264769
  C      -4.118544      5.567702      4.536862
  N      -4.648915      6.611562      5.075587
  C      -5.608396      7.286194      4.289247
  O      -5.464353      7.502088      3.089359
  C      -6.823838      7.697790      5.049432
  C      -7.961971      8.107200      4.337748
  C      -9.125154      8.446689      5.022627
  C      -9.165968      8.404459      6.419944
  C      -8.022686      8.011489      7.115359
  Br     -8.046316      7.991567      9.024692
  C      -6.855965      7.645038      6.452004
  C      -6.066761      2.572373      5.580549
  N      -7.089666      2.665442      6.367037
  C      -8.287326      3.022461      5.699253
  O      -8.540045      2.688535      4.542294
  C      -9.210803      3.860780      6.511886
  C      -9.058290      4.005967      7.898903
  C      -9.940012      4.815308      8.612750
  C     -10.960725      5.504335      7.955054
  C     -11.093164      5.358789      6.572009
  Br    -12.464260      6.326318      5.664228
  C     -10.242995      4.538054      5.842640
  H      -1.373663     -0.533926      4.713828
  H      -4.231085     -2.743955      1.995730
  H      -3.881565     -5.135663      2.626054
  H      -3.206695     -5.730147      4.945330
  H      -3.222687     -1.560985      6.025066
  H      -4.412963      5.206838      3.541839
  H      -7.917226      8.143507      3.249162
  H     -10.018430      8.747271      4.473782
  H     -10.075195      8.673871      6.956624
  H      -5.970342      7.337825      7.004435
  H      -6.161135      2.792271      4.506814
  H      -8.254564      3.474144      8.405611
  H      -9.831025      4.926530      9.692028
  H     -11.641213      6.151386      8.508097
  H     -10.350563      4.419186      4.765157
  N      -3.798928      2.927215      3.078166
  N      -4.589603      2.242701      2.112708
  H      -5.543544      2.639557      2.093011
  H      -4.681935      1.144607      2.347504
  H      -4.189290      2.372216      1.171415
76
Coordinates from ORCA-job orca E -13839.430169659860
  N      -1.575066      1.562763      5.030412
  Mo     -3.277401      2.799115      4.800063
  N      -4.804086      2.279786      5.992556
  C      -4.620524      1.940661      7.411452
  C      -3.131959      1.861638      7.735506
  N      -2.412853      2.947709      7.031824
  C      -0.939121      2.780575      7.025634
  C      -0.486313      1.741416      5.979644
  C      -2.777731      4.297503      7.536195
  C      -2.599709      5.303993      6.417091
  N      -3.201522      4.762612      5.185880
  H       0.419105      2.107835      5.473370
  H      -0.243835      0.774016      6.443989
  H      -0.511774      3.756982      6.768739
  H      -0.573403      2.515739      8.031737
  H      -3.088438      6.253640      6.672746
  H      -1.538351      5.516428      6.215623
  H      -3.832701      4.279933      7.835319
  H      -2.179768      4.561869      8.424809
  H      -5.109352      0.979011      7.631492
  H      -5.138737      2.694661      8.024928
  H      -2.713810      0.908142      7.383082
  H      -2.971851      1.912884      8.826472
  C      -1.993914      0.373063      4.633489
  N      -3.223671      0.430993      4.136304
  C      -3.929153     -0.582223      3.562038
  O      -4.804800     -0.297566      2.705902
  C      -3.711985     -1.994815      3.959868
  C      -3.929832     -3.012158      3.017769
  C      -3.738622     -4.342808      3.380162
  C      -3.353586     -4.679106      4.681324
  C      -3.162957     -3.660316      5.615886
  Br     -2.667124     -4.097806      7.401403
  C      -3.332790     -2.322394      5.271803
  C      -4.114794      5.569294      4.536268
  N      -4.646123      6.611211      5.077298
  C      -5.603656      7.289663      4.292002
  O      -5.457214      7.510209      3.093265
  C      -6.820576      7.698332      5.051331
  C      -7.957668      8.109531      4.338994
  C      -9.121928      8.447147      5.022935
  C      -9.164871      8.401365      6.420080
  C      -8.022655      8.006578      7.116212
  Br     -8.049095      7.981661      9.025421
  C      -6.854889      7.641835      6.453687
  C      -6.067888      2.577704      5.572764
  N      -7.091026      2.666832      6.359498
  C      -8.288331      3.027638      5.693264
  O      -8.540068      2.700786      4.534050
  C      -9.212474      3.861365      6.509930
  C      -9.060313      3.999755      7.897671
  C      -9.942808      4.804831      8.615403
  C     -10.963972      5.496259      7.960959
  C     -11.096067      5.357470      6.577187
  Br    -12.467912      6.328290      5.674042
  C     -10.245081      4.541116      5.843883
  H      -1.369476     -0.529708      4.707261
  H      -4.239905     -2.745858      2.007585
  H      -3.893047     -5.135717      2.647420
  H      -3.211818     -5.721118      4.967240
  H      -3.216317     -1.547361      6.028509
  H      -4.406923      5.210672      3.539756
  H      -7.911325      8.148802      3.250582
  H     -10.014350      8.749027      4.473404
  H     -10.074912      8.669399      6.956079
  H      -5.970214      7.333204      7.006866
  H      -6.161697      2.804276      4.500382
  H      -8.256350      3.465860      8.401814
  H      -9.834110      4.910661      9.695248
  H     -11.645048      6.140035      8.517105
  H     -10.352625      4.427567      4.765832
  N      -3.799123      2.931247      3.073241
  N      -4.585614      2.242820      2.106261
  H      -5.538263      2.642206      2.078601
  H      -4.681183      1.146775      2.345265
  H      -4.178926      2.367112      1.166995
76
Coordinates from ORCA-job orca E -13839.430174284838
  N      -1.569703      1.566201      5.022649
  Mo     -3.276409      2.798921      4.794166
  N      -4.806497      2.279884      5.982690
  C      -4.624032      1.933693      7.399979
  C      -3.135815      1.853349      7.725739
  N      -2.415224      2.941898      7.027467
  C      -0.941207      2.775903      7.025806
  C      -0.482276      1.745631      5.973093
  C      -2.782523      4.290325      7.534127
  C      -2.600632      5.299458      6.417889
  N      -3.199862      4.761445      5.184008
  H       0.420880      2.120510      5.469089
  H      -0.234120      0.776889      6.431571
  H      -0.513672      3.754662      6.778634
  H      -0.579532      2.503593      8.031346
  H      -3.088673      6.249142      6.674620
  H      -1.538431      5.510715      6.219548
  H      -3.838675      4.271866      7.828891
  H      -2.188067      4.552593      8.425662
  H      -5.112713      0.970818      7.615042
  H      -5.143145      2.684456      8.016602
  H      -2.716908      0.901129      7.370571
  H      -2.977713      1.900188      8.817271
  C      -1.989556      0.376029      4.628752
  N      -3.220088      0.434178      4.132732
  C      -3.928777     -0.580443      3.564783
  O      -4.806148     -0.298372      2.709696
  C      -3.710729     -1.991783      3.966681
  C      -3.929960     -3.012091      3.028101
  C      -3.738411     -4.341603      3.394422
  C      -3.351731     -4.673787      4.696176
  C      -3.159789     -3.652043      5.627213
  Br     -2.661839     -4.083775      7.413573
  C      -3.329791     -2.315161      5.279108
  C      -4.113756      5.568719      4.535520
  N      -4.647603      6.607623      5.079622
  C      -5.604740      7.288171      4.295664
  O      -5.458081      7.511097      3.097372
  C      -6.821174      7.696565      5.055758
  C      -7.958078      8.109787      4.344292
  C      -9.121600      8.448295      5.029004
  C      -9.163981      8.401320      6.426131
  C      -8.022053      8.004241      7.121413
  Br     -8.047907      7.977169      9.030592
  C      -6.855023      7.638607      6.458057
  C      -6.069130      2.583316      5.563658
  N      -7.092533      2.670744      6.350338
  C      -8.288948      3.036304      5.685360
  O      -8.540393      2.715467      4.524352
  C      -9.213130      3.866506      6.505646
  C      -9.060155      4.000025      7.893780
  C      -9.942740      4.801812      8.615066
  C     -10.965035      5.494615      7.963850
  C     -11.098004      5.360681      6.579689
  Br    -12.471443      6.333518      5.681138
  C     -10.246743      4.547825      5.842805
  H      -1.366421     -0.527560      4.703279
  H      -4.241487     -2.748687      2.017602
  H      -3.893881     -5.136851      2.664442
  H      -3.209700     -5.714868      4.985322
  H      -3.212091     -1.537931      6.033361
  H      -4.403636      5.212321      3.537562
  H      -7.912195      8.150055      3.255896
  H     -10.013799      8.751780      4.480009
  H     -10.073386      8.670099      6.962820
  H      -5.970629      7.328260      7.010712
  H      -6.161942      2.815539      4.492421
  H      -8.255495      3.464752      8.395357
  H      -9.833250      4.903858      9.695188
  H     -11.646270      6.135799      8.522775
  H     -10.355003      4.438355      4.764404
  N      -3.799333      2.932925      3.067628
  N      -4.581994      2.240362      2.099848
  H      -5.533539      2.641714      2.065206
  H      -4.680262      1.145962      2.343155
  H      -4.169939      2.359843      1.162310
76
Coordinates from ORCA-job orca E -13839.430177988757
  N      -1.564477      1.568775      5.016483
  Mo     -3.274375      2.798989      4.788492
  N      -4.807230      2.279730      5.973759
  C      -4.626093      1.928625      7.389959
  C      -3.138240      1.847215      7.717433
  N      -2.416230      2.937578      7.023483
  C      -0.942056      2.772318      7.025882
  C      -0.478003      1.749444      5.967640
  C      -2.785479      4.284931      7.531906
  C      -2.601129      5.296140      6.417868
  N      -3.198578      4.760658      5.182062
  H       0.422821      2.131646      5.465048
  H      -0.224529      0.779837      6.421318
  H      -0.514086      3.752921      6.787043
  H      -0.584011      2.493476      8.030917
  H      -3.088737      6.245737      6.675624
  H      -1.538362      5.506641      6.221606
  H      -3.842408      4.265580      7.823714
  H      -2.193486      4.545778      8.425456
  H      -5.114744      0.964898      7.601348
  H      -5.146056      2.677117      8.008565
  H      -2.718784      0.895907      7.360318
  H      -2.981895      1.890750      8.809418
  C      -1.985100      0.378168      4.625388
  N      -3.215955      0.436533      4.129587
  C      -3.926670     -0.579123      3.566171
  O      -4.806303     -0.298737      2.712862
  C      -3.709387     -1.989424      3.972124
  C      -3.930164     -3.012460      3.036886
  C      -3.739646     -4.340978      3.407318
  C      -3.352691     -4.669400      4.709970
  C      -3.159289     -3.644909      5.637660
  Br     -2.661071     -4.071367      7.425232
  C      -3.328057     -2.308955      5.285359
  C      -4.113903      5.567757      4.535265
  N      -4.650838      6.603329      5.082804
  C      -5.609273      7.283985      4.300292
  O      -5.464198      7.507664      3.101917
  C      -6.824117      7.693065      5.062390
  C      -7.961726      8.107745      4.352916
  C      -9.123635      8.447702      5.039628
  C      -9.163682      8.400561      6.436818
  C      -8.021156      8.001777      7.130119
  Br     -8.044147      7.973994      9.039329
  C      -6.855698      7.634807      6.464755
  C      -6.068746      2.587395      5.554805
  N      -7.092568      2.674493      6.341005
  C      -8.287924      3.043721      5.676384
  O      -8.539154      2.726452      4.514298
  C      -9.212351      3.871531      6.498806
  C      -9.058750      4.002442      7.887127
  C      -9.941497      4.802110      8.610534
  C     -10.964852      5.495222      7.961302
  C     -11.098547      5.363866      6.576976
  Br    -12.473407      6.337287      5.681229
  C     -10.246930      4.553303      5.837958
  H      -1.363375     -0.526274      4.701062
  H      -4.242068     -2.751833      2.025781
  H      -3.896180     -5.138398      2.679939
  H      -3.211589     -5.709682      5.002407
  H      -3.208942     -1.529485      6.037068
  H      -4.402311      5.213721      3.536034
  H      -7.917653      8.148105      3.264449
  H     -10.016313      8.752420      4.492113
  H     -10.071781      8.670461      6.975136
  H      -5.970797      7.323229      7.015878
  H      -6.160386      2.823266      4.484288
  H      -8.253373      3.466733      8.387093
  H      -9.831279      4.902231      9.690758
  H     -11.646368      6.134683      8.521847
  H     -10.355589      4.446169      4.759369
  N      -3.798539      2.933829      3.062249
  N      -4.579434      2.238386      2.094727
  H      -5.529995      2.641635      2.055743
  H      -4.680433      1.145249      2.341533
  H      -4.164262      2.353861      1.158071
76
Coordinates from ORCA-job orca E -13839.430180383288
  N      -1.561085      1.570590      5.011829
  Mo     -3.273227      2.799045      4.784251
  N      -4.807595      2.279481      5.967691
  C      -4.627378      1.925194      7.383184
  C      -3.139736      1.842843      7.711555
  N      -2.416728      2.934410      7.020502
  C      -0.942477      2.769414      7.025761
  C      -0.474808      1.752578      5.962818
  C      -2.787080      4.280999      7.530316
  C      -2.601596      5.293708      6.417833
  N      -3.198230      4.760074      5.180786
  H       0.423549      2.140889      5.460580
  H      -0.216418      0.782436      6.412503
  H      -0.513922      3.751388      6.793830
  H      -0.587261      2.484898      8.030190
  H      -3.089034      6.243104      6.676564
  H      -1.538564      5.503973      6.222602
  H      -3.844317      4.260976      7.820904
  H      -2.196211      4.540905      8.424871
  H      -5.116114      0.960966      7.592117
  H      -5.147719      2.672286      8.003115
  H      -2.720198      0.892138      7.352819
  H      -2.984198      1.884038      8.803783
  C      -1.982410      0.379629      4.623167
  N      -3.213504      0.438203      4.127659
  C      -3.925775     -0.578231      3.567748
  O      -4.806787     -0.299456      2.715298
  C      -3.708484     -1.987777      3.976283
  C      -3.930339     -3.012775      3.043473
  C      -3.740209     -4.340538      3.416840
  C      -3.352682     -4.666198      4.720021
  C      -3.158139     -3.639721      5.645270
  Br     -2.659137     -4.062271      7.433540
  C      -3.326357     -2.304498      5.289957
  C      -4.114173      5.567507      4.535466
  N      -4.652683      6.601094      5.085570
  C      -5.612595      7.281245      4.304112
  O      -5.469212      7.505008      3.105538
  C      -6.826043      7.690875      5.068058
  C      -7.964390      8.106563      4.360376
  C      -9.125028      8.447209      5.048908
  C      -9.163044      8.399629      6.446138
  C      -8.019824      7.999737      7.137649
  Br     -8.040260      7.971200      9.046895
  C      -6.855612      7.632166      6.470480
  C      -6.068514      2.589309      5.548701
  N      -7.092682      2.676263      6.334446
  C      -8.287319      3.047429      5.669690
  O      -8.538491      2.731347      4.507241
  C      -9.211791      3.874458      6.492790
  C      -9.058057      4.004463      7.881191
  C      -9.940767      4.803537      8.605263
  C     -10.964377      5.496882      7.956665
  C     -11.098248      5.366432      6.572277
  Br    -12.473336      6.340322      5.677393
  C     -10.246574      4.556548      5.832576
  H      -1.361941     -0.525555      4.700159
  H      -4.242828     -2.754361      2.031981
  H      -3.897531     -5.139531      2.691349
  H      -3.212006     -5.705900      5.014709
  H      -3.206121     -1.523270      6.039668
  H      -4.402319      5.215618      3.535402
  H      -7.921863      8.147179      3.271857
  H     -10.018266      8.752803      4.502805
  H     -10.070128      8.670043      6.985894
  H      -5.970080      7.319768      7.020105
  H      -6.159290      2.827216      4.478594
  H      -8.252493      3.468552      8.380637
  H      -9.830295      4.903056      9.685515
  H     -11.645991      6.135798      8.517698
  H     -10.355144      4.450263      4.753895
  N      -3.799263      2.934807      3.058553
  N      -4.579794      2.237333      2.092042
  H      -5.529994      2.641278      2.051512
  H      -4.681804      1.145079      2.341237
  H      -4.163926      2.350449      1.155407
76
Coordinates from ORCA-job orca E -13839.430182391839
  N      -1.557982      1.573445      5.006644
  Mo     -3.272783      2.799439      4.780479
  N      -4.808063      2.279051      5.962428
  C      -4.628386      1.921002      7.377029
  C      -3.140845      1.837877      7.705741
  N      -2.417288      2.931056      7.017718
  C      -0.942902      2.766528      7.025631
  C      -0.471419      1.757084      5.956800
  C      -2.788843      4.276657      7.529386
  C      -2.602484      5.291202      6.418767
  N      -3.198298      4.759746      5.180270
  H       0.423654      2.152761      5.454527
  H      -0.206823      0.786363      6.401536
  H      -0.513864      3.750157      6.801957
  H      -0.590625      2.475104      8.029080
  H      -3.090057      6.240182      6.678724
  H      -1.539282      5.501675      6.224590
  H      -3.846283      4.255745      7.819144
  H      -2.198879      4.535445      8.424866
  H      -5.117012      0.956111      7.583152
  H      -5.149006      2.666375      7.998768
  H      -2.721220      0.888045      7.344712
  H      -2.985580      1.876336      8.798111
  C      -1.979608      0.382026      4.620294
  N      -3.211078      0.440338      4.125557
  C      -3.924828     -0.576832      3.568946
  O      -4.807204     -0.299397      2.717511
  C      -3.707964     -1.985661      3.980327
  C      -3.931231     -3.012704      3.050142
  C      -3.741878     -4.339707      3.426653
  C      -3.353838     -4.662541      4.730371
  C      -3.157945     -3.634016      5.653060
  Br     -2.658343     -4.052512      7.442083
  C      -3.325312     -2.299560      5.294536
  C      -4.113708      5.568455      4.536041
  N      -4.652341      6.601211      5.087959
  C      -5.612921      7.281483      4.307098
  O      -5.470183      7.505815      3.108564
  C      -6.825825      7.690975      5.071982
  C      -7.964351      8.107713      4.365206
  C      -9.124561      8.448068      5.054619
  C      -9.161952      8.399115      6.451816
  C      -8.018541      7.998203      7.142426
  Br     -8.038194      7.967872      9.051677
  C      -6.854763      7.630934      6.474385
  C      -6.068827      2.590073      5.543814
  N      -7.093229      2.675589      6.329373
  C      -8.287577      3.047992      5.664767
  O      -8.538844      2.732754      4.502108
  C      -9.211883      3.874488      6.488518
  C      -9.058222      4.003270      7.877046
  C      -9.940675      4.802076      8.601709
  C     -10.963975      5.496374      7.953622
  C     -11.097754      5.367156      6.569106
  Br    -12.472206      6.342541      5.674876
  C     -10.246363      4.557542      5.828800
  H      -1.359895     -0.523558      4.698516
  H      -4.244178     -2.756670      2.038196
  H      -3.900238     -5.140316      2.703174
  H      -3.213875     -5.701675      5.027398
  H      -3.204090     -1.516495      6.042164
  H      -4.402012      5.218794      3.535257
  H      -7.922264      8.149320      3.276707
  H     -10.017967      8.754522      4.509271
  H     -10.068706      8.669279      6.992248
  H      -5.968991      7.317733      7.023158
  H      -6.159067      2.830494      4.474249
  H      -8.252840      3.466723      8.376103
  H      -9.830210      4.900729      9.682047
  H     -11.645425      6.135071      8.515096
  H     -10.354665      4.452201      4.749996
  N      -3.801395      2.936776      3.055574
  N      -4.581469      2.237255      2.089882
  H      -5.531680      2.641083      2.048413
  H      -4.683470      1.145757      2.340448
  H      -4.165436      2.349008      1.153152
76
Coordinates from ORCA-job orca E -13839.430184948083
  N      -1.553128      1.578281      4.998044
  Mo     -3.271293      2.801201      4.774426
  N      -4.808165      2.281046      5.954279
  C      -4.629389      1.916466      7.367335
  C      -3.142035      1.831336      7.696486
  N      -2.417080      2.926493      7.012982
  C      -0.942549      2.761682      7.024938
  C      -0.465870      1.763786      5.946704
  C      -2.789682      4.270865      7.527325
  C      -2.600790      5.287987      6.419550
  N      -3.195563      4.760403      5.178689
  H       0.424188      2.170473      5.444403
  H      -0.192103      0.792021      6.383496
  H      -0.512136      3.747564      6.814482
  H      -0.595075      2.458968      8.026671
  H      -3.087840      6.236763      6.681178
  H      -1.537132      5.497846      6.227268
  H      -3.847582      4.249420      7.815370
  H      -2.201279      4.527544      8.424453
  H      -5.118372      0.950775      7.568764
  H      -5.150042      2.659214      7.992171
  H      -2.722775      0.882608      7.332036
  H      -2.987125      1.865637      8.789028
  C      -1.976326      0.386321      4.615708
  N      -3.208504      0.445129      4.122459
  C      -3.925756     -0.572763      3.571531
  O      -4.810167     -0.297147      2.721799
  C      -3.710073     -1.980375      3.987861
  C      -3.937377     -3.010891      3.062579
  C      -3.749587     -4.336631      3.444384
  C      -3.359116     -4.654676      4.748546
  C      -3.159105     -3.622631      5.666417
  Br     -2.656052     -4.034228      7.456039
  C      -3.324816     -2.289457      5.302468
  C      -4.109483      5.571913      4.536043
  N      -4.647371      6.603866      5.090497
  C      -5.608305      7.285503      4.310879
  O      -5.465225      7.513092      3.113052
  C      -6.821934      7.691748      5.076377
  C      -7.960302      8.110133      4.370299
  C      -9.121265      8.447036      5.060155
  C      -9.159597      8.392982      6.457140
  C      -8.016320      7.990542      7.147100
  Br     -8.037176      7.953529      9.056236
  C      -6.851786      7.626666      6.478560
  C      -6.068760      2.593828      5.536433
  N      -7.093756      2.675352      6.321632
  C      -8.287804      3.049443      5.657262
  O      -8.537928      2.737753      4.493407
  C      -9.213174      3.872795      6.482870
  C      -9.061262      3.996582      7.872035
  C      -9.944821      4.792578      8.598442
  C     -10.967423      5.489063      7.951591
  C     -11.099349      5.364898      6.566427
  Br    -12.472624      6.343502      5.673890
  C     -10.246953      4.558058      5.824302
  H      -1.358187     -0.520146      4.696078
  H      -4.252240     -2.758850      2.050226
  H      -3.911125     -5.139997      2.724678
  H      -3.220416     -5.692850      5.049521
  H      -3.200384     -1.503251      6.046276
  H      -4.398223      5.225623      3.534225
  H      -7.917449      8.155666      3.281987
  H     -10.014590      8.754793      4.515392
  H     -10.066982      8.660424      6.997876
  H      -5.966012      7.312246      7.026638
  H      -6.158195      2.839360      4.467992
  H      -8.256337      3.458499      8.370178
  H      -9.835804      4.887329      9.679279
  H     -11.649761      6.125561      8.514475
  H     -10.353712      4.456406      4.744992
  N      -3.804144      2.941629      3.050827
  N      -4.584114      2.238829      2.086875
  H      -5.534256      2.642674      2.044003
  H      -4.686065      1.148842      2.340205
  H      -4.167955      2.347870      1.149880
76
Coordinates from ORCA-job orca E -13839.430188931812
  N      -1.546465      1.586849      4.984163
  Mo     -3.270394      2.804007      4.765610
  N      -4.809962      2.283853      5.941495
  C      -4.632458      1.908047      7.351770
  C      -3.145404      1.819998      7.681649
  N      -2.418273      2.918630      7.005822
  C      -0.943475      2.753251      7.024543
  C      -0.458035      1.775685      5.930226
  C      -2.792789      4.260934      7.524556
  C      -2.599078      5.282366      6.421606
  N      -3.191862      4.761328      5.176745
  H       0.423234      2.201271      5.428283
  H      -0.168457      0.802455      6.353267
  H      -0.510775      3.742651      6.837137
  H      -0.604245      2.430966      8.022873
  H      -3.085100      6.230935      6.685846
  H      -1.534547      5.490928      6.232853
  H      -3.851667      4.238714      7.808921
  H      -2.207575      4.513920      8.424817
  H      -5.121813      0.940934      7.545267
  H      -5.153352      2.646112      7.981942
  H      -2.726385      0.873294      7.311522
  H      -2.991265      1.847249      8.774479
  C      -1.970957      0.393842      4.607425
  N      -3.204467      0.452116      4.117119
  C      -3.926483     -0.567264      3.574883
  O      -4.813820     -0.294552      2.727660
  C      -3.712256     -1.972794      3.999330
  C      -3.945573     -3.008899      3.081902
  C      -3.759703     -4.332525      3.472031
  C      -3.365263     -4.642824      4.776858
  C      -3.159384     -3.605167      5.687070
  Br     -2.650983     -4.005644      7.477663
  C      -3.323110     -2.274132      5.314616
  C      -4.102761      5.577706      4.535927
  N      -4.638402      6.609257      5.093422
  C      -5.598510      7.294532      4.315637
  O      -5.453483      7.528327      3.119340
  C      -6.813932      7.695401      5.081197
  C      -7.951539      8.116357      4.375387
  C      -9.114231      8.447701      5.065037
  C      -9.155081      8.385638      6.461628
  C      -8.012502      7.980853      7.151400
  Br     -8.036573      7.933252      9.060281
  C      -6.846282      7.622322      6.482945
  C      -6.070350      2.599810      5.525276
  N      -7.096134      2.673840      6.310174
  C      -8.290046      3.050976      5.647123
  O      -8.538890      2.745738      4.481309
  C      -9.216524      3.869130      6.476586
  C      -9.066603      3.984242      7.866692
  C      -9.951231      4.775758      8.596696
  C     -10.972763      5.476431      7.952682
  C     -11.102571      5.360973      6.566553
  Br    -12.473963      6.345790      5.677955
  C     -10.249295      4.558547      5.820729
  H      -1.354065     -0.513232      4.690461
  H      -4.263529     -2.763154      2.068970
  H      -3.925924     -5.140298      2.758344
  H      -3.228107     -5.679354      5.084151
  H      -3.194319     -1.483127      6.052570
  H      -4.391909      5.235971      3.532685
  H      -7.906705      8.168116      3.287431
  H     -10.007036      8.757406      4.520499
  H     -10.063864      8.648740      7.002151
  H      -5.960986      7.305962      7.030699
  H      -6.158690      2.854661      4.458971
  H      -8.262389      3.443141      8.362713
  H      -9.843910      4.863735      9.678280
  H     -11.655829      6.109566      8.518460
  H     -10.354313      4.463386      4.740653
  N      -3.809341      2.948949      3.043872
  N      -4.587411      2.240513      2.081406
  H      -5.537524      2.643998      2.034782
  H      -4.689095      1.152694      2.338341
  H      -4.169513      2.345760      1.144736
76
Coordinates from ORCA-job orca E -13839.430200781364
  N      -1.535429      1.600906      4.961100
  Mo     -3.266880      2.810449      4.750165
  N      -4.811738      2.292641      5.919281
  C      -4.637143      1.898544      7.324928
  C      -3.150843      1.804305      7.656628
  N      -2.418428      2.907074      6.992992
  C      -0.943514      2.737922      7.023521
  C      -0.444770      1.795036      5.902445
  C      -2.794542      4.246810      7.517981
  C      -2.591094      5.274384      6.422445
  N      -3.181596      4.764631      5.171374
  H       0.421169      2.251660      5.401394
  H      -0.128980      0.820108      6.302122
  H      -0.505118      3.731440      6.876342
  H      -0.619357      2.381138      8.014901
  H      -3.073607      6.223643      6.690569
  H      -1.524759      5.478523      6.239356
  H      -3.855262      4.224967      7.795436
  H      -2.214910      4.493444      8.423590
  H      -5.128189      0.929812      7.505521
  H      -5.158031      2.629497      7.963372
  H      -2.733060      0.860198      7.278339
  H      -2.998563      1.820680      8.749902
  C      -1.963290      0.406359      4.594260
  N      -3.199101      0.464648      4.108876
  C      -3.929809     -0.556703      3.581422
  O      -4.821560     -0.288376      2.738122
  C      -3.718992     -1.958532      4.020132
  C      -3.963379     -3.004077      3.116544
  C      -3.781483     -4.323977      3.521126
  C      -3.380106     -4.621008      4.826937
  C      -3.163312     -3.573829      5.723595
  Br     -2.645476     -3.955301      7.515604
  C      -3.322925     -2.246557      5.336383
  C      -4.088200      5.588954      4.534279
  N      -4.620179      6.619292      5.097356
  C      -5.579584      7.311006      4.323986
  O      -5.431413      7.557621      3.130841
  C      -6.798735      7.699527      5.090091
  C      -7.935769      8.123967      4.385382
  C      -9.101953      8.442879      5.075014
  C      -9.146982      8.365089      6.470711
  C      -8.004927      7.957205      7.159566
  Br     -8.034272      7.888698      9.067740
  C      -6.835229      7.610726      6.490853
  C      -6.071437      2.614216      5.505275
  N      -7.099021      2.674926      6.288975
  C      -8.292520      3.057044      5.627783
  O      -8.537657      2.764945      4.457844
  C      -9.222741      3.863490      6.464394
  C      -9.077484      3.961525      7.856252
  C      -9.965836      4.742579      8.593018
  C     -10.986211      5.449787      7.954350
  C     -11.111152      5.351459      6.566433
  Br    -12.480381      6.346013      5.685361
  C     -10.254430      4.559395      5.813642
  H      -1.348959     -0.502018      4.682009
  H      -4.286733     -2.768992      2.102786
  H      -3.956378     -5.139200      2.818072
  H      -3.246055     -5.654609      5.145290
  H      -3.185831     -1.447459      6.064062
  H      -4.378340      5.254439      3.528898
  H      -7.887714      8.188023      3.298214
  H      -9.994376      8.755183      4.531286
  H     -10.058583      8.618494      7.011135
  H      -5.950262      7.291792      7.037693
  H      -6.157539      2.885324      4.442852
  H      -8.273985      3.415703      8.348252
  H      -9.862421      4.817147      9.675994
  H     -11.672017      6.074992      8.525603
  H     -10.355642      4.477063      4.732156
  N      -3.815435      2.961916      3.031308
  N      -4.591630      2.244143      2.072385
  H      -5.541476      2.647535      2.020018
  H      -4.693363      1.160121      2.336240
  H      -4.171336      2.342147      1.135999
76
Coordinates from ORCA-job orca E -13839.430236557511
  N      -1.537663      1.611655      4.947498
  Mo     -3.268877      2.819502      4.741734
  N      -4.818734      2.306497      5.904663
  C      -4.649029      1.903094      7.307920
  C      -3.164473      1.802356      7.642890
  N      -2.422507      2.903215      6.985696
  C      -0.948535      2.720041      7.029275
  C      -0.441265      1.815037      5.878466
  C      -2.793432      4.244158      7.511536
  C      -2.576770      5.271739      6.418434
  N      -3.170669      4.770757      5.165676
  H       0.404278      2.304948      5.374356
  H      -0.094027      0.840537      6.252466
  H      -0.495619      3.713203      6.931644
  H      -0.646074      2.318924      8.010153
  H      -3.049838      6.225548      6.687364
  H      -1.507985      5.464297      6.237571
  H      -3.855993      4.228562      7.782522
  H      -2.217951      4.486008      8.420990
  H      -5.144157      0.935226      7.481752
  H      -5.169002      2.632121      7.949444
  H      -2.749617      0.857873      7.262950
  H      -3.014963      1.814286      8.736501
  C      -1.962850      0.414952      4.586469
  N      -3.199583      0.465871      4.107130
  C      -3.929947     -0.558779      3.584873
  O      -4.821000     -0.294160      2.740005
  C      -3.719153     -1.957904      4.032505
  C      -3.970188     -3.009754      3.138111
  C      -3.787971     -4.326970      3.551295
  C      -3.379480     -4.615104      4.856950
  C      -3.156215     -3.561692      5.744621
  Br     -2.629160     -3.930656      7.536632
  C      -3.316228     -2.237118      5.348655
  C      -4.073698      5.601939      4.531565
  N      -4.597400      6.634893      5.096436
  C      -5.556704      7.332924      4.328800
  O      -5.406681      7.592019      3.138796
  C      -6.779388      7.707612      5.096372
  C      -7.918190      8.130583      4.393558
  C      -9.087781      8.434995      5.084030
  C      -9.134606      8.344499      6.478950
  C      -7.990757      7.938634      7.166065
  Br     -8.022112      7.852849      9.073475
  C      -6.817597      7.606242      6.496221
  C      -6.077722      2.631026      5.490526
  N      -7.107084      2.680051      6.272554
  C      -8.301212      3.063395      5.613608
  O      -8.543925      2.780365      4.440966
  C      -9.234303      3.860604      6.455944
  C      -9.090337      3.947712      7.848577
  C      -9.980961      4.721092      8.590747
  C     -11.002137      5.431344      7.956794
  C     -11.125980      5.343561      6.568075
  Br    -12.496186      6.342664      5.693762
  C     -10.267120      4.559139      5.809832
  H      -1.345276     -0.491116      4.676390
  H      -4.298933     -2.781651      2.124479
  H      -3.968193     -5.147033      2.855275
  H      -3.244963     -5.646531      5.182111
  H      -3.174257     -1.433189      6.069896
  H      -4.368676      5.268996      3.526988
  H      -7.868962      8.204501      3.307062
  H      -9.981605      8.745757      4.541661
  H     -10.048978      8.586444      7.019974
  H      -5.931359      7.288510      7.041797
  H      -6.161635      2.914259      4.431033
  H      -8.286113      3.399781      8.337055
  H      -9.878745      4.787108      9.674376
  H     -11.689253      6.051146      8.532348
  H     -10.367552      4.484751      4.727714
  N      -3.823665      2.966664      3.024161
  N      -4.600560      2.241492      2.070406
  H      -5.552158      2.640949      2.019206
  H      -4.697777      1.157893      2.337203
  H      -4.183051      2.337402      1.132567
76
Coordinates from ORCA-job orca E -13839.430259918474
  N      -1.541221      1.622405      4.934018
  Mo     -3.271792      2.828874      4.733350
  N      -4.826406      2.320829      5.890365
  C      -4.661392      1.908404      7.291259
  C      -3.178508      1.800986      7.629108
  N      -2.426950      2.899607      6.978043
  C      -0.954208      2.701888      7.033880
  C      -0.439227      1.835469      5.854474
  C      -2.792020      4.241782      7.504959
  C      -2.561957      5.269021      6.414280
  N      -3.159502      4.776989      5.160091
  H       0.385030      2.358007      5.348197
  H      -0.060851      0.862946      6.202737
  H      -0.487248      3.692229      6.985720
  H      -0.673302      2.257120      8.001898
  H      -3.025126      6.227480      6.684038
  H      -1.490825      5.449550      6.235412
  H      -3.856254      4.232816      7.769841
  H      -2.220376      4.478727      8.418031
  H      -5.160660      0.941542      7.458584
  H      -5.180245      2.635646      7.935847
  H      -2.766947      0.855990      7.247505
  H      -3.031403      1.808626      8.722977
  C      -1.963087      0.423490      4.578596
  N      -3.200433      0.466375      4.105646
  C      -3.929810     -0.561855      3.588323
  O      -4.819953     -0.301238      2.741572
  C      -3.718646     -1.958132      4.044909
  C      -3.976257     -3.016328      3.159924
  C      -3.793259     -4.330728      3.581730
  C      -3.377227     -4.609795      4.887032
  C      -3.147537     -3.550114      5.765503
  Br     -2.610659     -3.906345      7.557246
  C      -3.308432     -2.228368      5.360767
  C      -4.058801      5.615260      4.529147
  N      -4.573815      6.650889      5.095914
  C      -5.533021      7.355464      4.334321
  O      -5.381274      7.627221      3.147632
  C      -6.759129      7.716134      5.103364
  C      -7.899720      8.137778      4.402573
  C      -9.072610      8.427447      5.093856
  C      -9.121113      8.323862      6.487858
  C      -7.975455      7.919885      7.173118
  Br     -8.008632      7.816298      9.079579
  C      -6.798937      7.601819      6.502159
  C      -6.084724      2.648142      5.476111
  N      -7.115837      2.685501      6.256310
  C      -8.310599      3.069784      5.599462
  O      -8.550807      2.795611      4.424233
  C      -9.246639      3.857828      6.447226
  C      -9.104082      3.934250      7.840540
  C      -9.997088      4.699998      8.587819
  C     -11.019042      5.413096      7.958370
  C     -11.141663      5.335612      6.568936
  Br    -12.512839      6.338963      5.701095
  C     -10.280560      4.558786      5.805535
  H      -1.341789     -0.479938      4.670530
  H      -4.310698     -2.795342      2.146566
  H      -3.978768     -5.155656      2.892914
  H      -3.241866     -5.638944      5.219012
  H      -3.161602     -1.419575      6.075411
  H      -4.358964      5.283979      3.525472
  H      -7.849423      8.221841      3.316857
  H      -9.967848      8.736768      4.552934
  H     -10.038170      8.554153      7.029453
  H      -5.911416      7.285171      7.046377
  H      -6.166511      2.943307      4.419642
  H      -8.299152      3.384362      8.325663
  H      -9.896182      4.757636      9.672033
  H     -11.707551      6.027526      8.538001
  H     -10.380130      4.492123      4.722853
  N      -3.832711      2.971076      3.017033
  N      -4.610266      2.238628      2.068483
  H      -5.563689      2.633954      2.018701
  H      -4.702758      1.155305      2.337991
  H      -4.195695      2.332651      1.129160
76
Coordinates from ORCA-job orca E -13839.430266088175
  N      -1.543048      1.623175      4.935573
  Mo     -3.270837      2.831686      4.733879
  N      -4.825775      2.325568      5.891201
  C      -4.661615      1.915010      7.292666
  C      -3.179172      1.807113      7.631602
  N      -2.425708      2.903465      6.978740
  C      -0.953154      2.702092      7.034963
  C      -0.438843      1.839773      5.852208
  C      -2.788369      4.246895      7.503888
  C      -2.556226      5.271976      6.411793
  N      -3.156286      4.779649      5.158899
  H       0.381031      2.366615      5.343268
  H      -0.054631      0.868548      6.197798
  H      -0.483480      3.691421      6.991976
  H      -0.674872      2.251788      8.001148
  H      -3.016491      6.232102      6.680717
  H      -1.484590      5.448971      6.232034
  H      -3.852828      4.240323      7.768144
  H      -2.216650      4.484039      8.416834
  H      -5.161981      0.948941      7.461377
  H      -5.180201      2.643696      7.935896
  H      -2.768063      0.860924      7.252629
  H      -3.032824      1.817033      8.725587
  C      -1.963929      0.423209      4.580976
  N      -3.202456      0.463849      4.109185
  C      -3.930377     -0.564312      3.589771
  O      -4.818790     -0.303024      2.741200
  C      -3.719996     -1.960990      4.045250
  C      -3.977789     -3.018127      3.158973
  C      -3.795733     -4.333094      3.579295
  C      -3.380519     -4.613829      4.884497
  C      -3.150645     -3.555212      5.764205
  Br     -2.615284     -3.913964      7.555949
  C      -3.310515     -2.232864      5.360948
  C      -4.056363      5.617604      4.528245
  N      -4.569906      6.654130      5.094325
  C      -5.528995      7.359441      4.333564
  O      -5.376552      7.633427      3.147447
  C      -6.756113      7.717181      5.102294
  C      -7.896341      8.139427      4.401359
  C      -9.070210      8.426376      5.092106
  C      -9.120053      8.319334      6.485777
  C      -7.974752      7.914734      7.171247
  Br     -8.009889      7.805983      9.077362
  C      -6.797214      7.599543      6.500737
  C      -6.083950      2.652349      5.476084
  N      -7.115681      2.688618      6.255513
  C      -8.310342      3.072493      5.598479
  O      -8.549040      2.800907      4.422296
  C      -9.248192      3.857485      6.447114
  C      -9.107562      3.930054      7.840856
  C     -10.002242      4.692792      8.589236
  C     -11.023968      5.406809      7.960519
  C     -11.144702      5.333246      6.570668
  Br    -12.515597      6.337943      5.704032
  C     -10.281903      4.559321      5.806111
  H      -1.341016     -0.479142      4.673193
  H      -4.311673     -2.795635      2.145759
  H      -3.981444     -5.157149      2.889487
  H      -3.245934     -5.643376      5.215545
  H      -3.163621     -1.425152      6.076723
  H      -4.357610      5.284713      3.525361
  H      -7.845064      8.226100      3.315898
  H      -9.965142      8.736198      4.550975
  H     -10.037905      8.547319      7.026975
  H      -5.910029      7.282435      7.045235
  H      -6.165258      2.948009      4.419770
  H      -8.302849      3.379428      8.325471
  H      -9.902882      4.747210      9.673780
  H     -11.713719      6.019022      8.541108
  H     -10.380211      4.495677      4.723121
  N      -3.832179      2.969399      3.017427
  N      -4.612092      2.235500      2.072169
  H      -5.566617      2.628633      2.026267
  H      -4.701325      1.151439      2.342184
  H      -4.201482      2.330277      1.131212
76
Coordinates from ORCA-job orca E -13839.430272393665
  N      -1.551945      1.624879      4.938162
  Mo     -3.283225      2.826837      4.739920
  N      -4.836247      2.315233      5.896961
  C      -4.670006      1.907166      7.298809
  C      -3.187382      1.802721      7.637424
  N      -2.435784      2.900303      6.984289
  C      -0.962515      2.700808      7.038955
  C      -0.445348      1.849883      5.849454
  C      -2.799540      4.242915      7.509705
  C      -2.567695      5.267543      6.417522
  N      -3.169057      4.774314      5.165961
  H       0.365119      2.388651      5.337877
  H      -0.047140      0.881867      6.188474
  H      -0.495019      3.691536      7.003627
  H      -0.684002      2.243137      8.001597
  H      -3.027262      6.227982      6.686702
  H      -1.495929      5.444061      6.237379
  H      -3.864316      4.235648      7.773010
  H      -2.228465      4.480565      8.422894
  H      -5.168766      0.940636      7.469695
  H      -5.189523      2.635930      7.941264
  H      -2.773780      0.857336      7.259103
  H      -3.041348      1.813342      8.731530
  C      -1.964045      0.422355      4.580717
  N      -3.204159      0.454309      4.112114
  C      -3.924511     -0.576803      3.588408
  O      -4.813213     -0.318072      2.739142
  C      -3.706205     -1.973766      4.038853
  C      -3.961182     -3.028851      3.149091
  C      -3.772059     -4.344516      3.563699
  C      -3.352404     -4.628215      4.866870
  C      -3.125184     -3.571812      5.749919
  Br     -2.584095     -3.935341      7.539117
  C      -3.292030     -2.248539      5.352340
  C      -4.065805      5.614054      4.532276
  N      -4.572410      6.656260      5.093373
  C      -5.526070      7.366150      4.330996
  O      -5.369265      7.640147      3.145401
  C      -6.752982      7.729826      5.097165
  C      -7.890626      8.154098      4.393439
  C      -9.064680      8.446511      5.081653
  C      -9.116916      8.343132      6.475464
  C      -7.973966      7.936652      7.163747
  Br     -8.012582      7.832431      9.070010
  C      -6.796453      7.615988      6.495800
  C      -6.095051      2.641526      5.482745
  N      -7.125587      2.680251      6.263380
  C      -8.320973      3.063853      5.608558
  O      -8.565027      2.785313      4.435041
  C      -9.252711      3.858264      6.455383
  C      -9.107762      3.937940      7.848340
  C      -9.995884      4.709885      8.595027
  C     -11.015375      5.426143      7.965202
  C     -11.140765      5.345271      6.576192
  Br    -12.509108      6.352012      5.708041
  C     -10.284382      4.562144      5.813488
  H      -1.332949     -0.474743      4.668806
  H      -4.298678     -2.803441      2.137717
  H      -3.955644     -5.166799      2.871191
  H      -3.212266     -5.658251      5.194036
  H      -3.146722     -1.443352      6.071221
  H      -4.368742      5.276668      3.531350
  H      -7.837496      8.237885      3.307833
  H      -9.957704      8.757765      4.538229
  H     -10.034858      8.575190      7.014751
  H      -5.911382      7.297351      7.042832
  H      -6.177603      2.935049      4.426049
  H      -8.305056      3.385160      8.333836
  H      -9.893104      4.769650      9.678961
  H     -11.699847      6.045568      8.544432
  H     -10.386614      4.493096      4.731176
  N      -3.844763      2.961562      3.023235
  N      -4.620672      2.225078      2.076879
  H      -5.577066      2.613473      2.031354
  H      -4.704407      1.139925      2.344539
  H      -4.210052      2.323818      1.136372
76
Coordinates from ORCA-job orca E -13839.430277239593
  N      -1.553486      1.623883      4.940019
  Mo     -3.280669      2.829229      4.741008
  N      -4.833662      2.321500      5.899733
  C      -4.667787      1.915477      7.302213
  C      -3.185331      1.809255      7.640925
  N      -2.432082      2.904198      6.985350
  C      -0.959173      2.701436      7.038708
  C      -0.444881      1.849769      5.848446
  C      -2.793011      4.248538      7.508413
  C      -2.559613      5.270964      6.414230
  N      -3.162916      4.776964      5.163835
  H       0.363926      2.388513      5.334153
  H      -0.045271      0.882103      6.186877
  H      -0.489862      3.691266      7.002723
  H      -0.680818      2.242847      8.000919
  H      -3.016828      6.232917      6.681944
  H      -1.487605      5.444760      6.233263
  H      -3.857812      4.243739      7.771522
  H      -2.221562      4.486729      8.421218
  H      -5.168247      0.950122      7.474810
  H      -5.186113      2.646232      7.943405
  H      -2.773224      0.862212      7.265040
  H      -3.039540      1.822334      8.734993
  C      -1.967188      0.421514      4.583518
  N      -3.207839      0.454821      4.115898
  C      -3.928763     -0.575155      3.590860
  O      -4.817127     -0.314659      2.741768
  C      -3.711772     -1.972597      4.040084
  C      -3.970315     -3.026647      3.150165
  C      -3.781906     -4.342871      3.563356
  C      -3.359202     -4.628098      4.865249
  C      -3.128316     -3.572652      5.748470
  Br     -2.582784     -3.938345      7.535902
  C      -3.294550     -2.248845      5.352340
  C      -4.060205      5.616701      4.530493
  N      -4.565459      6.659572      5.091181
  C      -5.520183      7.369569      4.330311
  O      -5.362924      7.647485      3.145747
  C      -6.748793      7.727617      5.096452
  C      -7.887192      8.150227      4.392948
  C      -9.062749      8.436995      5.080971
  C      -9.115816      8.329663      6.474455
  C      -7.972164      7.924969      7.162620
  Br     -8.011666      7.815812      9.068572
  C      -6.793076      7.609819      6.494789
  C      -6.092248      2.647096      5.484924
  N      -7.123529      2.684982      6.264688
  C      -8.318545      3.067101      5.608045
  O      -8.559529      2.790413      4.433430
  C      -9.253855      3.857825      6.454256
  C      -9.112915      3.934150      7.847787
  C     -10.004802      4.702307      8.593914
  C     -11.024009      5.418101      7.963083
  C     -11.145337      5.340572      6.573527
  Br    -12.513421      6.346483      5.703921
  C     -10.285228      4.561175      5.811284
  H      -1.335433     -0.475159      4.670720
  H      -4.309925     -2.799959      2.139780
  H      -3.968362     -5.164368      2.870700
  H      -3.219422     -5.658534      5.191310
  H      -3.146224     -1.444360      6.071499
  H      -4.364850      5.277912      3.530539
  H      -7.833485      8.237312      3.307629
  H      -9.956273      8.746985      4.537635
  H     -10.034982      8.557354      7.013530
  H      -5.907445      7.292705      7.041827
  H      -6.174732      2.940357      4.428080
  H      -8.310279      3.381882      8.334012
  H      -9.905198      4.759376      9.678287
  H     -11.711412      6.034571      8.541992
  H     -10.384619      4.494502      4.728583
  N      -3.842217      2.962446      3.024045
  N      -4.622858      2.226881      2.080720
  H      -5.579362      2.615669      2.039385
  H      -4.706275      1.141704      2.348538
  H      -4.215939      2.325182      1.138538
76
Coordinates from ORCA-job orca E -13839.430282704427
  N      -1.557446      1.622743      4.942165
  Mo     -3.281729      2.829193      4.743045
  N      -4.834723      2.323301      5.902623
  C      -4.669174      1.918815      7.305499
  C      -3.186849      1.811672      7.644161
  N      -2.432498      2.905167      6.987522
  C      -0.959902      2.699823      7.040592
  C      -0.446823      1.851585      5.847005
  C      -2.792043      4.250740      7.508543
  C      -2.557667      5.271754      6.412802
  N      -3.161948      4.777045      5.163197
  H       0.357682      2.394254      5.330146
  H      -0.041918      0.885093      6.182325
  H      -0.488876      3.688888      7.008176
  H      -0.682803      2.237120      8.001040
  H      -3.013343      6.234785      6.679172
  H      -1.485505      5.443840      6.231360
  H      -3.857001      4.247264      7.770968
  H      -2.220903      4.489613      8.421368
  H      -5.170529      0.954108      7.479319
  H      -5.186795      2.650886      7.945842
  H      -2.775595      0.863812      7.269537
  H      -3.041460      1.825903      8.738188
  C      -1.970108      0.420308      4.585494
  N      -3.211004      0.452631      4.119475
  C      -3.929650     -0.577568      3.591809
  O      -4.817704     -0.316883      2.742336
  C      -3.710975     -1.975417      4.039014
  C      -3.968659     -3.028480      3.147683
  C      -3.778116     -4.345073      3.558740
  C      -3.354007     -4.631683      4.859868
  C      -3.124195     -3.577283      5.744598
  Br     -2.577033     -3.945081      7.531070
  C      -3.292801     -2.253111      5.350717
  C      -4.059180      5.616855      4.529541
  N      -4.562388      6.661207      5.089008
  C      -5.517669      7.371432      4.329128
  O      -5.360482      7.650937      3.144975
  C      -6.746636      7.727479      5.095729
  C      -7.886214      8.147703      4.392686
  C      -9.061927      8.432522      5.081275
  C      -9.113989      8.325759      6.474854
  C      -7.969183      7.923548      7.162553
  Br     -8.007082      7.815568      9.068619
  C      -6.789929      7.610124      6.494159
  C      -6.092955      2.649358      5.487614
  N      -7.124492      2.688094      6.267094
  C      -8.319082      3.069902      5.609348
  O      -8.558917      2.793159      4.434522
  C      -9.255347      3.860430      6.454563
  C      -9.115329      3.937496      7.848128
  C     -10.008079      4.705668      8.593207
  C     -11.027243      5.420617      7.961326
  C     -11.147711      5.342147      6.571762
  Br    -12.515708      6.346826      5.700528
  C     -10.286712      4.562828      5.810543
  H      -1.335471     -0.474470      4.670282
  H      -4.309142     -2.800607      2.137882
  H      -3.963883     -5.165771      2.864969
  H      -3.212431     -5.662409      5.184268
  H      -3.145628     -1.449580      6.071211
  H      -4.365522      5.276309      3.530741
  H      -7.833330      8.234516      3.307306
  H      -9.956318      8.740576      4.538266
  H     -10.033271      8.552047      7.014348
  H      -5.903441      7.294965      7.040961
  H      -6.175503      2.942060      4.430521
  H      -8.312562      3.386041      8.335076
  H      -9.909039      4.763531      9.677602
  H     -11.715185      6.037241      8.539413
  H     -10.385498      4.495604      4.727826
  N      -3.842787      2.960481      3.025613
  N      -4.626396      2.225330      2.084294
  H      -5.583392      2.613399      2.046594
  H      -4.708492      1.139514      2.351565
  H      -4.222622      2.324346      1.140806
76
Coordinates from ORCA-job orca E -13839.430286408742
  N      -1.562129      1.618731      4.947603
  Mo     -3.285335      2.824570      4.747796
  N      -4.837453      2.317555      5.908656
  C      -4.671076      1.916228      7.312268
  C      -3.188404      1.810598      7.650035
  N      -2.435672      2.904230      6.992036
  C      -0.962999      2.700557      7.043315
  C      -0.451066      1.849307      5.851483
  C      -2.796460      4.250115      7.511326
  C      -2.564613      5.270400      6.414130
  N      -3.168523      4.773196      5.165322
  H       0.353202      2.390803      5.333006
  H      -0.046035      0.883541      6.188583
  H      -0.493295      3.690075      7.006360
  H      -0.683347      2.241494      8.004739
  H      -3.021740      6.232997      6.679502
  H      -1.492829      5.444338      6.231957
  H      -3.861297      4.245503      7.774300
  H      -2.225105      4.490785      8.423559
  H      -5.171494      0.951431      7.488392
  H      -5.188731      2.649276      7.951472
  H      -2.776596      0.862802      7.275815
  H      -3.042696      1.825725      8.744019
  C      -1.972464      0.416380      4.588227
  N      -3.213466      0.447534      4.122579
  C      -3.927911     -0.583128      3.590417
  O      -4.815904     -0.322712      2.740588
  C      -3.704642     -1.981799      4.032778
  C      -3.956883     -3.032633      3.137238
  C      -3.761653     -4.349933      3.543780
  C      -3.338117     -4.639512      4.844405
  C      -3.113610     -3.587424      5.733270
  Br     -2.566964     -3.959629      7.518933
  C      -3.287021     -2.262507      5.344013
  C      -4.066138      5.611458      4.530233
  N      -4.569619      6.656664      5.087944
  C      -5.524507      7.365916      4.326776
  O      -5.368015      7.641569      3.141575
  C      -6.751848      7.727049      5.093609
  C      -7.891777      8.146140      4.390473
  C      -9.065814      8.436405      5.079679
  C      -9.115749      8.336296      6.473821
  C      -7.970589      7.935056      7.161479
  Br     -8.005654      7.836174      9.068108
  C      -6.793068      7.616134      6.492599
  C      -6.095307      2.644742      5.493671
  N      -7.126234      2.689010      6.273787
  C      -8.320177      3.071676      5.615327
  O      -8.561378      2.791394      4.441626
  C      -9.254144      3.867344      6.458228
  C      -9.111691      3.951187      7.851182
  C     -10.002081      4.724315      8.593939
  C     -11.021442      5.437380      7.960255
  C     -11.144419      5.352020      6.571327
  Br    -12.512746      6.353951      5.697430
  C     -10.285657      4.567912      5.812491
  H      -1.334553     -0.476397      4.669269
  H      -4.296902     -2.802290      2.127848
  H      -3.943194     -5.168890      2.846834
  H      -3.192811     -5.670826      5.165260
  H      -3.143857     -1.460927      6.067546
  H      -4.372215      5.269132      3.531989
  H      -7.840495      8.227846      3.304622
  H      -9.960491      8.743521      4.536624
  H     -10.033625      8.567011      7.013841
  H      -5.906375      7.301722      7.039475
  H      -6.178274      2.933591      4.435540
  H      -8.308819      3.401068      8.339442
  H      -9.900942      4.787661      9.677842
  H     -11.707553      6.057831      8.536416
  H     -10.386276      4.495773      4.730254
  N      -3.843905      2.954316      3.029431
  N      -4.627887      2.220521      2.087622
  H      -5.585066      2.608241      2.051463
  H      -4.709494      1.133679      2.353442
  H      -4.225150      2.321279      1.143883
76
Coordinates from ORCA-job orca E -13839.430290367900
  N      -1.568170      1.616564      4.950756
  Mo     -3.290737      2.820927      4.751390
  N      -4.842847      2.313498      5.912397
  C      -4.676416      1.913993      7.316381
  C      -3.193644      1.808859      7.653495
  N      -2.440750      2.902146      6.995042
  C      -0.968252      2.697255      7.047294
  C      -0.455751      1.850948      5.851694
  C      -2.801583      4.248473      7.512894
  C      -2.569686      5.267607      6.414698
  N      -3.174381      4.769735      5.166642
  H       0.343980      2.397624      5.331654
  H      -0.044641      0.886600      6.185536
  H      -0.496627      3.686134      7.016593
  H      -0.690906      2.232771      8.006744
  H      -3.026165      6.230688      6.679458
  H      -1.497857      5.440803      6.231841
  H      -3.866499      4.244086      7.775706
  H      -2.230426      4.490152      8.424962
  H      -5.176427      0.949246      7.493835
  H      -5.193898      2.647680      7.954965
  H      -2.782023      0.861078      7.279104
  H      -3.047518      1.824010      8.747462
  C      -1.974787      0.413666      4.589214
  N      -3.215959      0.441141      4.125390
  C      -3.925167     -0.591090      3.589283
  O      -4.812910     -0.332048      2.738708
  C      -3.696065     -1.989980      4.027982
  C      -3.942571     -3.039653      3.129475
  C      -3.741466     -4.357070      3.532746
  C      -3.317634     -4.647982      4.832966
  C      -3.098678     -3.597155      5.724740
  Br     -2.551353     -3.971456      7.509738
  C      -3.278007     -2.272077      5.338791
  C      -4.071635      5.607765      4.530823
  N      -4.574184      6.653974      5.087367
  C      -5.528238      7.363573      4.325630
  O      -5.372317      7.636453      3.139708
  C      -6.754098      7.728828      5.092889
  C      -7.894249      8.147615      4.389911
  C      -9.066859      8.442194      5.079741
  C      -9.115089      8.346817      6.474275
  C      -7.969698      7.945761      7.161660
  Br     -8.002473      7.853213      9.068626
  C      -6.793654      7.622468      6.492233
  C      -6.100106      2.642662      5.497283
  N      -7.130611      2.691099      6.277775
  C      -8.323967      3.075205      5.619190
  O      -8.566503      2.792863      4.446250
  C      -9.255532      3.875101      6.460831
  C      -9.110049      3.964648      7.853126
  C      -9.997884      4.741996      8.594541
  C     -11.017811      5.453497      7.960040
  C     -11.143918      5.362314      6.571776
  Br    -12.513139      6.361999      5.696733
  C     -10.287608      4.574132      5.814361
  H      -1.332452     -0.476323      4.666584
  H      -4.282857     -2.808175      2.120419
  H      -3.918565     -5.175112      2.833578
  H      -3.167707     -5.679426      5.151263
  H      -3.138839     -1.471613      6.064333
  H      -4.378124      5.264393      3.533030
  H      -7.844275      8.225654      3.303732
  H      -9.961748      8.748952      4.536829
  H     -10.031756      8.581057      7.014831
  H      -5.906879      7.308091      7.038984
  H      -6.182949      2.929443      4.438567
  H      -8.306863      3.415542      8.341994
  H      -9.894322      4.809860      9.677929
  H     -11.701926      6.077213      8.535034
  H     -10.390537      4.497760      4.732634
  N      -3.848059      2.947655      3.032363
  N      -4.632097      2.213808      2.090931
  H      -5.589915      2.600053      2.056642
  H      -4.711907      1.125874      2.355373
  H      -4.231047      2.316492      1.146707
76
Coordinates from ORCA-job orca E -13839.430292739735
  N      -1.569545      1.614352      4.953878
  Mo     -3.292906      2.817621      4.754217
  N      -4.844392      2.309627      5.916258
  C      -4.677006      1.912466      7.320799
  C      -3.193824      1.808572      7.656976
  N      -2.442357      2.901933      6.996989
  C      -0.969714      2.698776      7.048263
  C      -0.457693      1.848038      5.855957
  C      -2.803948      4.248254      7.514123
  C      -2.573797      5.266636      6.415133
  N      -3.178573      4.767103      5.167657
  H       0.344634      2.391100      5.336102
  H      -0.050041      0.883439      6.193226
  H      -0.499103      3.687958      7.012898
  H      -0.690530      2.238742      8.009414
  H      -3.031312      6.229337      6.679580
  H      -1.502211      5.440954      6.231580
  H      -3.868555      4.243185      7.778178
  H      -2.231999      4.491105      8.425391
  H      -5.176029      0.947533      7.499944
  H      -5.194532      2.646695      7.958641
  H      -2.781942      0.860784      7.282613
  H      -3.046599      1.824461      8.750868
  C      -1.974900      0.411372      4.590169
  N      -3.216305      0.438193      4.126035
  C      -3.923468     -0.594269      3.587623
  O      -4.811328     -0.335409      2.737111
  C      -3.691959     -1.993563      4.023661
  C      -3.934145     -3.041810      3.122323
  C      -3.730773     -4.359618      3.523115
  C      -3.309143     -4.652356      4.823609
  C      -3.094573     -3.602989      5.718211
  Br     -2.550347     -3.979935      7.503585
  C      -3.276113     -2.277485      5.334756
  C      -4.076378      5.603824      4.531217
  N      -4.580526      6.649624      5.087347
  C      -5.533996      7.358239      4.324049
  O      -5.378637      7.627218      3.137078
  C      -6.758442      7.728469      5.091112
  C      -7.897988      8.148170      4.387704
  C      -9.069335      8.447784      5.077471
  C      -9.116866      8.356497      6.472291
  C      -7.972058      7.954390      7.160024
  Br     -8.004007      7.867285      9.067249
  C      -6.797309      7.626148      6.490737
  C      -6.101513      2.639215      5.500975
  N      -7.131562      2.691214      6.281888
  C      -8.324491      3.076265      5.623043
  O      -8.567953      2.792471      4.450615
  C      -9.254613      3.878804      6.463848
  C      -9.107773      3.971260      7.855840
  C      -9.994185      4.750955      8.596480
  C     -11.014134      5.461947      7.961443
  C     -11.141582      5.367947      6.573472
  Br    -12.510846      6.366974      5.697758
  C     -10.286642      4.577440      5.816864
  H      -1.331574     -0.478055      4.665955
  H      -4.272831     -2.808927      2.113052
  H      -3.904377     -5.176567      2.821786
  H      -3.157605     -5.684163      5.139953
  H      -3.140262     -1.478173      6.062198
  H      -4.381847      5.260167      3.533197
  H      -7.848491      8.222985      3.301277
  H      -9.963796      8.755293      4.534291
  H     -10.032493      8.594739      7.012832
  H      -5.911001      7.310957      7.037744
  H      -6.184454      2.923307      4.441586
  H      -8.304679      3.422404      8.345136
  H      -9.889564      4.821045      9.679624
  H     -11.697265      6.087337      8.535785
  H     -10.390542      4.498917      4.735372
  N      -3.848672      2.943836      3.034669
  N      -4.631739      2.210700      2.092302
  H      -5.589709      2.596495      2.058068
  H      -4.710877      1.122502      2.355608
  H      -4.230621      2.314805      1.148278
76
Coordinates from ORCA-job orca E -13839.430296740058
  N      -1.572965      1.611498      4.958744
  Mo     -3.298038      2.812197      4.759388
  N      -4.848763      2.304264      5.922947
  C      -4.680069      1.911081      7.328431
  C      -3.196382      1.808236      7.663086
  N      -2.446176      2.900971      7.000326
  C      -0.973388      2.698833      7.051303
  C      -0.461331      1.845226      5.861314
  C      -2.807981      4.247749      7.516034
  C      -2.579169      5.264260      6.415457
  N      -3.185084      4.762630      5.169154
  H       0.342730      2.385829      5.341513
  H      -0.055952      0.880654      6.201388
  H      -0.502896      3.687998      7.014045
  H      -0.693724      2.241164      8.013568
  H      -3.036850      6.227111      6.679203
  H      -1.507769      5.438467      6.230575
  H      -3.872126      4.242669      7.781910
  H      -2.234765      4.492335      8.426063
  H      -5.178232      0.946274      7.510558
  H      -5.197198      2.646724      7.964876
  H      -2.784842      0.860087      7.288975
  H      -3.047093      1.825541      8.756718
  C      -1.975410      0.408020      4.591738
  N      -3.217337      0.432523      4.127651
  C      -3.920396     -0.600766      3.585145
  O      -4.808354     -0.342503      2.734682
  C      -3.683760     -2.000612      4.016459
  C      -3.919658     -3.046500      3.110760
  C      -3.711416     -4.364876      3.507126
  C      -3.291330     -4.660545      4.807438
  C      -3.083071     -3.613585      5.706389
  Br     -2.541011     -3.994791      7.491525
  C      -3.269368     -2.287456      5.327362
  C      -4.083249      5.597837      4.531843
  N      -4.588868      6.643603      5.087083
  C      -5.540929      7.351212      4.321128
  O      -5.386091      7.613901      3.132579
  C      -6.763525      7.729109      5.087296
  C      -7.901541      8.150890      4.382643
  C      -9.071373      8.458040      5.071582
  C      -9.118895      8.372098      6.466734
  C      -7.975594      7.967715      7.155640
  Br     -8.007782      7.887492      9.063136
  C      -6.802380      7.632188      6.487283
  C      -6.105606      2.634774      5.507387
  N      -7.134867      2.691958      6.288961
  C      -8.327223      3.078646      5.629977
  O      -8.572295      2.793062      4.458276
  C      -9.254689      3.885459      6.469730
  C      -9.105792      3.981658      7.861263
  C      -9.989635      4.765138      8.600957
  C     -11.009178      5.476188      7.965307
  C     -11.138697      5.378523      6.577764
  Br    -12.507636      6.377412      5.701390
  C     -10.286246      4.584303      5.822174
  H      -1.329850     -0.480017      4.664954
  H      -4.257308     -2.811461      2.101631
  H      -3.879954     -5.180007      2.802454
  H      -3.136174     -5.692880      5.120274
  H      -3.138035     -1.489996      6.057665
  H      -4.387730      5.253680      3.533650
  H      -7.851964      8.221413      3.295931
  H      -9.964716      8.767273      4.527552
  H     -10.033332      8.616188      7.006657
  H      -5.917200      7.315342      7.035138
  H      -6.188630      2.915191      4.447071
  H      -8.303185      3.432539      8.351069
  H      -9.883474      4.838070      9.683755
  H     -11.690511      6.104255      8.538868
  H     -10.391703      4.502748      4.741056
  N      -3.851972      2.937080      3.039084
  N      -4.633986      2.204685      2.095856
  H      -5.592768      2.588622      2.063035
  H      -4.710550      1.116110      2.356727
  H      -4.233955      2.311794      1.151688
76
Coordinates from ORCA-job orca E -13839.430299064838
  N      -1.575900      1.610005      4.961803
  Mo     -3.301962      2.808833      4.763016
  N      -4.852365      2.301949      5.927526
  C      -4.683147      1.911668      7.333718
  C      -3.199322      1.808705      7.667533
  N      -2.449063      2.900335      7.002623
  C      -0.976238      2.697546      7.054069
  C      -0.463899      1.844713      5.863661
  C      -2.810234      4.247954      7.516830
  C      -2.581290      5.262729      6.414767
  N      -3.188523      4.759884      5.169468
  H       0.339449      2.385979      5.343454
  H      -0.057588      0.880549      6.203728
  H      -0.505009      3.686413      7.018670
  H      -0.697629      2.238556      8.016010
  H      -3.038022      6.226289      6.677612
  H      -1.509840      5.435515      6.228923
  H      -3.874151      4.243703      7.783538
  H      -2.236318      4.493624      8.426125
  H      -5.181504      0.947369      7.518066
  H      -5.199637      2.648814      7.968936
  H      -2.788558      0.859951      7.294054
  H      -3.048768      1.827357      8.760941
  C      -1.976030      0.406130      4.593030
  N      -3.218242      0.428462      4.129268
  C      -3.918124     -0.605636      3.583827
  O      -4.806026     -0.347890      2.733280
  C      -3.677787     -2.005821      4.012000
  C      -3.909880     -3.050081      3.103471
  C      -3.698091     -4.368843      3.496696
  C      -3.278304     -4.666548      4.796638
  C      -3.073922     -3.621270      5.698426
  Br     -2.532426     -4.005459      7.483101
  C      -3.263746     -2.294732      5.322573
  C      -4.086856      5.594302      4.531731
  N      -4.592558      6.640572      5.086147
  C      -5.544016      7.347546      4.318763
  O      -5.389746      7.606323      3.129246
  C      -6.765448      7.729868      5.084546
  C      -7.902584      8.153075      4.379309
  C      -9.071483      8.464501      5.067846
  C      -9.118970      8.381260      6.463167
  C      -7.976560      7.975338      7.152645
  Br     -8.008812      7.898549      9.060276
  C      -6.804270      7.635747      6.484736
  C      -6.109062      2.632945      5.511773
  N      -7.137808      2.693071      6.293760
  C      -8.329931      3.080451      5.634703
  O      -8.575869      2.793727      4.463472
  C      -9.255858      3.889806      6.473725
  C      -9.106216      3.987717      7.865057
  C      -9.988630      4.773446      8.604071
  C     -11.007464      5.485022      7.967866
  C     -11.137761      5.385621      6.580510
  Br    -12.505945      6.384971      5.703484
  C     -10.286725      4.589211      5.825645
  H      -1.328721     -0.480740      4.664684
  H      -4.247340     -2.813592      2.094619
  H      -3.863575     -5.182688      2.789819
  H      -3.120451     -5.699226      5.106992
  H      -3.135332     -1.498619      6.054847
  H      -4.391474      5.249420      3.533814
  H      -7.853002      8.221376      3.292458
  H      -9.964158      8.774989      4.523446
  H     -10.032720      8.628597      7.002772
  H      -5.919701      7.317875      7.032978
  H      -6.192200      2.911142      4.450875
  H      -8.304216      3.438106      8.355311
  H      -9.881945      4.847716      9.686729
  H     -11.687709      6.114774      8.540881
  H     -10.392753      4.506133      4.744695
  N      -3.855039      2.932548      3.042268
  N      -4.636997      2.200586      2.098878
  H      -5.596683      2.582521      2.068178
  H      -4.710889      1.111636      2.357759
  H      -4.238693      2.310174      1.154240
76
Coordinates from ORCA-job orca E -13839.430301167431
  N      -1.579397      1.608702      4.964856
  Mo     -3.306217      2.805745      4.766760
  N      -4.856373      2.300479      5.932073
  C      -4.686985      1.913284      7.339055
  C      -3.203218      1.809711      7.672331
  N      -2.452289      2.899769      7.005166
  C      -0.979448      2.695548      7.057404
  C      -0.466663      1.845423      5.865162
  C      -2.812358      4.248590      7.517415
  C      -2.582566      5.261350      6.413573
  N      -3.191382      4.757395      5.169436
  H       0.334347      2.389249      5.344030
  H      -0.057251      0.882072      6.203779
  H      -0.507234      3.684063      7.025619
  H      -0.702585      2.233423      8.018284
  H      -3.037624      6.226048      6.675129
  H      -1.510928      5.431817      6.226825
  H      -3.876189      4.245696      7.784405
  H      -2.238002      4.495240      8.426157
  H      -5.186189      0.949854      7.525788
  H      -5.202630      2.652351      7.972775
  H      -2.793410      0.860127      7.299981
  H      -3.051782      1.830086      8.765517
  C      -1.976988      0.404415      4.594831
  N      -3.219324      0.424194      4.131356
  C      -3.915700     -0.610817      3.582837
  O      -4.803382     -0.353643      2.731975
  C      -3.671566     -2.011339      4.007827
  C      -3.900600     -3.053920      3.096603
  C      -3.685112     -4.373094      3.486462
  C      -3.264577     -4.672943      4.785677
  C      -3.063267     -3.629404      5.690142
  Br     -2.520832     -4.016756      7.473861
  C      -3.256851     -2.302438      5.317715
  C      -4.089883      5.591161      4.531373
  N      -4.594737      6.638494      5.084675
  C      -5.545977      7.344827      4.316255
  O      -5.392555      7.599952      3.125826
  C      -6.766282      7.730842      5.081950
  C      -7.902765      8.155440      4.376484
  C      -9.070751      8.470402      5.064912
  C      -9.117995      8.389115      6.460366
  C      -7.976270      7.981684      7.150081
  Br     -8.008266      7.907301      9.057820
  C      -6.804871      7.638805      6.482310
  C      -6.113057      2.631561      5.516122
  N      -7.141266      2.694179      6.298532
  C      -8.333433      3.081525      5.639476
  O      -8.580390      2.792878      4.468968
  C      -9.257735      3.893793      6.477438
  C      -9.107537      3.993621      7.868563
  C      -9.988507      4.781933      8.606566
  C     -11.006346      5.494134      7.969481
  C     -11.137257      5.392726      6.582324
  Br    -12.504367      6.392525      5.704149
  C     -10.287672      4.593807      5.828518
  H      -1.327980     -0.481274      4.665379
  H      -4.238594     -2.815895      2.088296
  H      -3.848210     -5.185573      2.777469
  H      -3.103793     -5.705958      5.093399
  H      -3.130800     -1.507795      6.051985
  H      -4.395359      5.245083      3.534133
  H      -7.853370      8.222052      3.289523
  H      -9.962911      8.782157      4.520405
  H     -10.031098      8.639081      6.999869
  H      -5.920712      7.320003      7.030680
  H      -6.196457      2.907578      4.454659
  H      -8.306321      3.443483      8.359510
  H      -9.881443      4.857745      9.689084
  H     -11.685394      6.125919      8.541695
  H     -10.394155      4.509007      4.747747
  N      -3.858763      2.928000      3.045674
  N      -4.641201      2.196447      2.102455
  H      -5.602038      2.575814      2.074811
  H      -4.711806      1.106902      2.359258
  H      -4.245367      2.308797      1.157079
76
Coordinates from ORCA-job orca E -13839.430302681940
  N      -1.581676      1.607920      4.966811
  Mo     -3.308444      2.804445      4.768935
  N      -4.858456      2.300639      5.934704
  C      -4.689246      1.915500      7.342271
  C      -3.205637      1.811330      7.675519
  N      -2.453944      2.900055      7.006857
  C      -0.981126      2.694539      7.059497
  C      -0.468276      1.846578      5.865654
  C      -2.813010      4.249875      7.517461
  C      -2.582284      5.261167      6.412290
  N      -3.192153      4.756479      5.168991
  H       0.330418      2.392749      5.343428
  H      -0.055835      0.884010      6.202798
  H      -0.508306      3.682826      7.029974
  H      -0.705357      2.230105      8.019498
  H      -3.035901      6.226834      6.672714
  H      -1.510436      5.429756      6.225075
  H      -3.876923      4.248158      7.784099
  H      -2.238631      4.497063      8.426020
  H      -5.189409      0.952864      7.530580
  H      -5.204269      2.656018      7.974845
  H      -2.796398      0.861049      7.304395
  H      -3.054133      1.833169      8.768629
  C      -1.977868      0.403427      4.596536
  N      -3.220166      0.421700      4.133070
  C      -3.914447     -0.613743      3.582719
  O      -4.801846     -0.356753      2.731456
  C      -3.668458     -2.014535      4.005789
  C      -3.896317     -3.056002      3.092974
  C      -3.678916     -4.375513      3.480639
  C      -3.257472     -4.676869      4.779215
  C      -3.057310     -3.634482      5.685245
  Br     -2.513615     -4.024052      7.468103
  C      -3.252928     -2.307182      5.315075
  C      -4.090958      5.589829      4.530854
  N      -4.594770      6.638097      5.083345
  C      -5.546458      7.343827      4.314775
  O      -5.393886      7.597255      3.123881
  C      -6.766090      7.731157      5.080858
  C      -7.902589      8.156326      4.375763
  C      -9.069991      8.472543      5.064600
  C      -9.116636      8.391818      6.460112
  C      -7.974930      7.983749      7.149468
  Br     -8.006107      7.910021      9.057263
  C      -6.804097      7.639753      6.481296
  C      -6.115295      2.631146      5.518555
  N      -7.143243      2.694812      6.301147
  C      -8.335661      3.081309      5.641997
  O      -8.583212      2.790664      4.472147
  C      -9.259186      3.895457      6.478938
  C      -9.108958      3.996710      7.869953
  C      -9.989275      4.786694      8.606969
  C     -11.006366      5.499129      7.968976
  C     -11.137334      5.396227      6.581934
  Br    -12.503542      6.396106      5.702473
  C     -10.288441      4.595650      5.829134
  H      -1.328164     -0.481754      4.666960
  H      -4.234903     -2.816842      2.085141
  H      -3.841179     -5.187059      2.770386
  H      -3.095086     -5.710134      5.085256
  H      -3.127869     -1.513597      6.050660
  H      -4.397499      5.242622      3.534348
  H      -7.853683      8.222389      3.288747
  H      -9.962136      8.784858      4.520399
  H     -10.029315      8.642700      6.999917
  H      -5.919867      7.320615      7.029362
  H      -6.198983      2.905740      4.456730
  H      -8.308282      3.446413      8.361601
  H      -9.882215      4.863650      9.689409
  H     -11.684792      6.132292      8.540413
  H     -10.394978      4.509653      4.748462
  N      -3.860871      2.925409      3.047747
  N      -4.644101      2.194167      2.104941
  H      -5.605698      2.571800      2.079789
  H      -4.712581      1.103988      2.360583
  H      -4.250258      2.308237      1.158945
76
Coordinates from ORCA-job orca E -13839.430303173527
  N      -1.582478      1.607377      4.967871
  Mo     -3.308777      2.804360      4.769700
  N      -4.858638      2.301143      5.935668
  C      -4.689587      1.916888      7.343541
  C      -3.206058      1.812620      7.676948
  N      -2.454130      2.900765      7.007716
  C      -0.981351      2.694845      7.060194
  C      -0.468791      1.847095      5.866038
  C      -2.812832      4.251017      7.517451
  C      -2.581814      5.261699      6.411689
  N      -3.191973      4.756584      5.168751
  H       0.328892      2.394001      5.343020
  H      -0.055060      0.884945      6.202797
  H      -0.508469      3.683090      7.030462
  H      -0.705555      2.230228      8.020068
  H      -3.034939      6.227735      6.671552
  H      -1.509889      5.429756      6.224358
  H      -3.876861      4.249737      7.783637
  H      -2.238619      4.498433      8.426035
  H      -5.190189      0.954615      7.532487
  H      -5.204413      2.658004      7.975579
  H      -2.796820      0.862046      7.306582
  H      -3.054902      1.835216      8.770104
  C      -1.978455      0.402899      4.597754
  N      -3.220687      0.420964      4.133999
  C      -3.914374     -0.614403      3.583048
  O      -4.801686     -0.357276      2.731582
  C      -3.668127     -2.015396      4.005224
  C      -3.895816     -3.056280      3.091672
  C      -3.678016     -4.376022      3.478312
  C      -3.256221     -4.678229      4.776576
  C      -3.056178     -3.636440      5.683322
  Br     -2.511913     -4.027226      7.465737
  C      -3.252283     -2.308916      5.314210
  C      -4.091067      5.589675      4.530600
  N      -4.594413      6.638344      5.082741
  C      -5.546642      7.343598      4.314336
  O      -5.394571      7.596704      3.123319
  C      -6.766038      7.730878      5.080814
  C      -7.902863      8.155885      4.376154
  C      -9.070012      8.472076      5.065456
  C      -9.116057      8.391479      6.460993
  C      -7.974040      7.983549      7.149910
  Br     -8.004377      7.909999      9.057734
  C      -6.803458      7.639590      6.481282
  C      -6.115683      2.630866      5.519391
  N      -7.143581      2.694667      6.301994
  C      -8.336230      3.080274      5.642711
  O      -8.584064      2.788102      4.473316
  C      -9.259518      3.895411      6.478925
  C      -9.109242      3.997843      7.869854
  C      -9.989334      4.788749      8.606155
  C     -11.006180      5.500956      7.967532
  C     -11.137184      5.396871      6.580586
  Br    -12.503003      6.396419      5.700170
  C     -10.288559      4.595332      5.828501
  H      -1.328949     -0.482412      4.668527
  H      -4.234588     -2.816413      2.084069
  H      -3.840239     -5.187071      2.767478
  H      -3.093450     -5.711657      5.081850
  H      -3.127389     -1.515916      6.050469
  H      -4.398151      5.241876      3.534480
  H      -7.854440      8.221835      3.289107
  H      -9.962392      8.784270      4.521572
  H     -10.028525      8.642367      7.001157
  H      -5.918968      7.320579      7.029004
  H      -6.199589      2.904758      4.457398
  H      -8.308708      3.447762      8.361976
  H      -9.882239      4.866611      9.688523
  H     -11.684385      6.134862      8.538401
  H     -10.395162      4.508471      4.747906
  N      -3.861232      2.924508      3.048564
  N      -4.644992      2.193480      2.106080
  H      -5.606801      2.570622      2.082025
  H      -4.712953      1.102813      2.361546
  H      -4.251992      2.308067      1.159816
76
Coordinates from ORCA-job orca E -13839.430303598978
  N      -1.582663      1.606993      4.968505
  Mo     -3.308512      2.804685      4.769969
  N      -4.858196      2.301773      5.936096
  C      -4.689176      1.917946      7.344154
  C      -3.205643      1.813764      7.677638
  N      -2.453705      2.901616      7.008144
  C      -0.980998      2.695566      7.060315
  C      -0.468835      1.847289      5.866339
  C      -2.812235      4.252063      7.517357
  C      -2.581151      5.262409      6.411310
  N      -3.191426      4.757041      5.168560
  H       0.328456      2.394229      5.342742
  H      -0.054641      0.885351      6.203171
  H      -0.508013      3.683732      7.029733
  H      -0.704917      2.231411      8.020333
  H      -3.034127      6.228580      6.670937
  H      -1.509217      5.430455      6.223915
  H      -3.876353      4.250983      7.783203
  H      -2.238176      4.499613      8.425988
  H      -5.189926      0.955825      7.533388
  H      -5.203915      2.659303      7.975949
  H      -2.796301      0.863049      7.307717
  H      -3.054803      1.836748      8.770874
  C      -1.978895      0.402616      4.598588
  N      -3.221095      0.421005      4.134548
  C      -3.914878     -0.614128      3.583620
  O      -4.802381     -0.356760      2.732258
  C      -3.668845     -2.015299      4.005232
  C      -3.896512     -3.055785      3.091199
  C      -3.678847     -4.375706      3.477267
  C      -3.257155     -4.678519      4.775420
  C      -3.057090     -3.637134      5.682639
  Br     -2.512861     -4.028758      7.464877
  C      -3.253106     -2.309435      5.314108
  C      -4.090646      5.590055      4.530391
  N      -4.593774      6.638890      5.082382
  C      -5.546434      7.343818      4.314195
  O      -5.394635      7.597142      3.123203
  C      -6.765816      7.730562      5.080969
  C      -7.903026      8.155090      4.376652
  C      -9.070129      8.470722      5.066311
  C      -9.115729      8.390089      6.461856
  C      -7.973321      7.982664      7.150422
  Br     -8.002999      7.909149      9.058257
  C      -6.802789      7.639217      6.481444
  C      -6.115459      2.630684      5.519747
  N      -7.143389      2.694238      6.302305
  C      -8.336246      3.079005      5.642884
  O      -8.584202      2.785636      4.473819
  C      -9.259574      3.894638      6.478577
  C      -9.109329      3.997949      7.869450
  C      -9.989453      4.789310      8.605222
  C     -11.006248      5.501164      7.966131
  C     -11.137175      5.396252      6.579246
  Br    -12.502774      6.395432      5.698089
  C     -10.288575      4.594173      5.827680
  H      -1.329932     -0.483066      4.669750
  H      -4.235165     -2.815392      2.083680
  H      -3.841107     -5.186414      2.766055
  H      -3.094454     -5.712084      5.080268
  H      -3.128240     -1.516837      6.050805
  H      -4.398021      5.241988      3.534458
  H      -7.854966      8.221107      3.289593
  H      -9.962801      8.782489      4.522658
  H     -10.028131      8.640598      7.002297
  H      -5.918014      7.320539      7.028896
  H      -6.199531      2.904183      4.457669
  H      -8.308796      3.448179      8.361921
  H      -9.882394      4.867798      9.687543
  H     -11.684470      6.135419      8.536578
  H     -10.395191      4.506710      4.747134
  N      -3.861156      2.924313      3.048979
  N      -4.645216      2.193450      2.106724
  H      -5.606965      2.570718      2.082982
  H      -4.713421      1.102427      2.362394
  H      -4.252437      2.308026      1.160392
76
Coordinates from ORCA-job orca E -13839.430304067917
  N      -1.582911      1.606612      4.969135
  Mo     -3.308551      2.804808      4.770343
  N      -4.858042      2.302027      5.936620
  C      -4.688926      1.918534      7.344806
  C      -3.205347      1.814519      7.678249
  N      -2.453489      2.902213      7.008569
  C      -0.980858      2.696091      7.060496
  C      -0.468979      1.847353      5.866696
  C      -2.811941      4.252765      7.517402
  C      -2.580854      5.262839      6.411162
  N      -3.191245      4.757280      5.168556
  H       0.328039      2.394287      5.342665
  H      -0.054463      0.885582      6.203647
  H      -0.507643      3.684134      7.029371
  H      -0.704593      2.232263      8.020638
  H      -3.033777      6.229070      6.670694
  H      -1.508944      5.430999      6.223668
  H      -3.876110      4.251804      7.783051
  H      -2.237990      4.500476      8.426049
  H      -5.189642      0.956459      7.534263
  H      -5.203610      2.660021      7.976461
  H      -2.795934      0.863733      7.308564
  H      -3.054661      1.837688      8.771540
  C      -1.979329      0.402333      4.599248
  N      -3.221515      0.421048      4.134957
  C      -3.915413     -0.613907      3.584123
  O      -4.803287     -0.356376      2.733064
  C      -3.669300     -2.015239      4.005057
  C      -3.896589     -3.055324      3.090468
  C      -3.678797     -4.375390      3.475940
  C      -3.257350     -4.678769      4.774037
  C      -3.057640     -3.637792      5.681817
  Br     -2.513705     -4.030191      7.463970
  C      -3.253787     -2.309946      5.313877
  C      -4.090385      5.590322      4.530263
  N      -4.593342      6.639315      5.082073
  C      -5.546087      7.344159      4.313939
  O      -5.394276      7.597732      3.123013
  C      -6.765541      7.730594      5.080768
  C      -7.902952      8.154704      4.376527
  C      -9.070103      8.469976      5.066283
  C      -9.115545      8.389465      6.461836
  C      -7.972919      7.982490      7.150316
  Br     -8.002330      7.909212      9.058159
  C      -6.802348      7.639347      6.481251
  C      -6.115493      2.630283      5.520269
  N      -7.143417      2.693570      6.302837
  C      -8.336457      3.077737      5.643384
  O      -8.584608      2.783432      4.474598
  C      -9.259675      3.893895      6.478703
  C      -9.109257      3.998067      7.869495
  C      -9.989236      4.789949      8.604874
  C     -11.006027      5.501527      7.965460
  C     -11.137086      5.395797      6.578655
  Br    -12.502550      6.394711      5.696985
  C     -10.288678      4.593123      5.827485
  H      -1.330825     -0.483673      4.670601
  H      -4.235056     -2.814449      2.082998
  H      -3.840784     -5.185768      2.764290
  H      -3.094560     -5.712451      5.078428
  H      -3.129183     -1.517721      6.051025
  H      -4.397852      5.242118      3.534402
  H      -7.855028      8.220689      3.289459
  H      -9.962930      8.781354      4.522656
  H     -10.027962      8.639740      7.002355
  H      -5.917433      7.320954      7.028640
  H      -6.199720      2.903547      4.458145
  H      -8.308698      3.448541      8.362198
  H      -9.882056      4.869052      9.687133
  H     -11.684156      6.136163      8.535586
  H     -10.395471      4.505043      4.747010
  N      -3.861446      2.924078      3.049516
  N      -4.645560      2.193308      2.107366
  H      -5.607210      2.570805      2.083573
  H      -4.714124      1.102013      2.363282
  H      -4.252718      2.307796      1.161061
76
Coordinates from ORCA-job orca E -13839.430304241532
  N      -1.583121      1.606262      4.969726
  Mo     -3.308638      2.804987      4.770726
  N      -4.857948      2.302444      5.937186
  C      -4.688662      1.919273      7.345483
  C      -3.205020      1.815354      7.678814
  N      -2.453179      2.902847      7.008906
  C      -0.980647      2.696520      7.060626
  C      -0.469066      1.847312      5.867005
  C      -2.811457      4.253520      7.517368
  C      -2.580275      5.263276      6.410934
  N      -3.190848      4.757572      5.168473
  H       0.327762      2.394158      5.342583
  H      -0.054353      0.885675      6.204125
  H      -0.507028      3.684362      7.029162
  H      -0.704311      2.232901      8.020873
  H      -3.033083      6.229588      6.670416
  H      -1.508389      5.431486      6.223307
  H      -3.875656      4.252760      7.782900
  H      -2.237575      4.501401      8.426009
  H      -5.189305      0.957223      7.535174
  H      -5.203246      2.660902      7.977021
  H      -2.795669      0.864461      7.309319
  H      -3.054377      1.838660      8.772139
  C      -1.979805      0.402116      4.599823
  N      -3.221984      0.421298      4.135286
  C      -3.916198     -0.613469      3.584746
  O      -4.804639     -0.355756      2.734220
  C      -3.669945     -2.014966      4.004971
  C      -3.896816     -3.054651      3.089831
  C      -3.678878     -4.374855      3.474736
  C      -3.257735     -4.678778      4.772801
  C      -3.058440     -3.638205      5.681144
  Br     -2.514908     -4.031339      7.463253
  C      -3.254704     -2.310217      5.313758
  C      -4.089756      5.590757      4.530010
  N      -4.592514      6.639914      5.081638
  C      -5.545178      7.344866      4.313567
  O      -5.393146      7.598999      3.122801
  C      -6.764862      7.730766      5.080330
  C      -7.902423      8.154370      4.376033
  C      -9.069782      8.469011      5.065734
  C      -9.115283      8.388451      6.461279
  C      -7.972480      7.982046      7.149811
  Br     -8.001905      7.908804      9.057647
  C      -6.801710      7.639462      6.480805
  C      -6.115585      2.630062      5.520859
  N      -7.143517      2.692915      6.303438
  C      -8.336739      3.076534      5.643977
  O      -8.585000      2.781556      4.475387
  C      -9.259965      3.892953      6.479053
  C      -9.109500      3.997655      7.869800
  C      -9.989447      4.789815      8.604908
  C     -11.006222      5.501213      7.965255
  C     -11.137283      5.395002      6.578492
  Br    -12.502599      6.393800      5.696450
  C     -10.288957      4.591971      5.827595
  H      -1.331829     -0.484265      4.671278
  H      -4.235085     -2.813325      2.082400
  H      -3.840530     -5.184917      2.762648
  H      -3.094863     -5.712578      5.076746
  H      -3.130375     -1.518336      6.051324
  H      -4.397259      5.242477      3.534178
  H      -7.854471      8.220470      3.288973
  H      -9.962730      8.779921      4.522030
  H     -10.027848      8.638269      7.001753
  H      -5.916694      7.321435      7.028241
  H      -6.199950      2.903229      4.458726
  H      -8.308925      3.448294      8.362666
  H      -9.882253      4.869270      9.687135
  H     -11.684352      6.136045      8.535158
  H     -10.395833      4.503515      4.747161
  N      -3.861917      2.924039      3.050107
  N      -4.645973      2.193329      2.107992
  H      -5.607443      2.571253      2.083810
  H      -4.715127      1.101849      2.364270
  H      -4.252815      2.307532      1.161790
76
Coordinates from ORCA-job orca E -13839.430304719663
  N      -1.583322      1.606009      4.970207
  Mo     -3.308852      2.805125      4.771081
  N      -4.858020      2.302757      5.937691
  C      -4.688537      1.919849      7.346057
  C      -3.204844      1.815962      7.679254
  N      -2.452965      2.903284      7.009154
  C      -0.980522      2.696700      7.060766
  C      -0.469146      1.847214      5.867229
  C      -2.811053      4.254054      7.517353
  C      -2.579748      5.263560      6.410770
  N      -3.190500      4.757779      5.168419
  H       0.327551      2.393995      5.342535
  H      -0.054308      0.885670      6.204481
  H      -0.506488      3.684348      7.029300
  H      -0.704237      2.233076      8.021045
  H      -3.032433      6.229943      6.670252
  H      -1.507884      5.431757      6.223015
  H      -3.875256      4.253491      7.782870
  H      -2.237191      4.502081      8.425971
  H      -5.189085      0.957799      7.535966
  H      -5.203027      2.661606      7.977505
  H      -2.795635      0.864967      7.309864
  H      -3.054143      1.839332      8.772582
  C      -1.980206      0.402005      4.600191
  N      -3.222374      0.421645      4.135423
  C      -3.916968     -0.612983      3.585256
  O      -4.806025     -0.355135      2.735348
  C      -3.670487     -2.014610      4.004894
  C      -3.896977     -3.053988      3.089325
  C      -3.678839     -4.374287      3.473795
  C      -3.257935     -4.678605      4.771842
  C      -3.059040     -3.638340      5.680627
  Br     -2.515855     -4.032012      7.462719
  C      -3.255457     -2.310252      5.313662
  C      -4.089066      5.591185      4.529741
  N      -4.591569      6.640540      5.081168
  C      -5.543969      7.345798      4.313144
  O      -5.391533      7.600646      3.122593
  C      -6.763975      7.731123      5.079720
  C      -7.901593      8.154250      4.375231
  C      -9.069258      8.468213      5.064726
  C      -9.115014      8.387519      6.460254
  C      -7.972129      7.981661      7.148980
  Br     -8.001843      7.908329      9.056803
  C      -6.801060      7.639692      6.480178
  C      -6.115808      2.629886      5.521408
  N      -7.143733      2.692283      6.304025
  C      -8.337122      3.075499      5.644623
  O      -8.585485      2.780140      4.476155
  C      -9.260354      3.892024      6.479604
  C      -9.109844      3.996989      7.870323
  C      -9.989752      4.789299      8.605310
  C     -11.006514      5.500631      7.965548
  C     -11.137593      5.394181      6.578808
  Br    -12.502810      6.392985      5.696601
  C     -10.289340      4.590947      5.828038
  H      -1.332656     -0.484680      4.671610
  H      -4.235118     -2.812346      2.081924
  H      -3.840162     -5.184114      2.761368
  H      -3.094947     -5.712491      5.075436
  H      -3.131373     -1.518609      6.051529
  H      -4.396557      5.242855      3.533915
  H      -7.853459      8.220521      3.288189
  H      -9.962254      8.778689      4.520851
  H     -10.027816      8.636816      7.000565
  H      -5.916013      7.322029      7.027779
  H      -6.200286      2.903080      4.459296
  H      -8.309258      3.447700      8.363255
  H      -9.882536      4.868924      9.687521
  H     -11.684626      6.135573      8.535345
  H     -10.396287      4.502299      4.747629
  N      -3.862575      2.924185      3.050669
  N      -4.646448      2.193464      2.108492
  H      -5.607722      2.571841      2.083694
  H      -4.716203      1.101920      2.365157
  H      -4.252802      2.307280      1.162447
76
Coordinates from ORCA-job orca E -13839.430030112639
  N      -1.581830      1.606462      4.969951
  Mo     -3.311960      2.798911      4.769216
  N      -4.863586      2.295281      5.932877
  C      -4.695343      1.912156      7.341432
  C      -3.211752      1.806247      7.675337
  N      -2.460865      2.896349      7.008762
  C      -0.988013      2.693263      7.064635
  C      -0.469378      1.850987      5.868644
  C      -2.824732      4.245121      7.518347
  C      -2.592838      5.256927      6.413854
  N      -3.198351      4.751286      5.168049
  H       0.324758      2.404347      5.346922
  H      -0.048835      0.891322      6.203679
  H      -0.516687      3.682278      7.040977
  H      -0.713647      2.226250      8.023951
  H      -3.048256      6.221959      6.673578
  H      -1.520614      5.427190      6.229612
  H      -3.889552      4.240838      7.781482
  H      -2.253986      4.493577      8.428916
  H      -5.195801      0.949924      7.530835
  H      -5.209765      2.654207      7.972604
  H      -2.802252      0.856289      7.302646
  H      -3.060890      1.826514      8.768745
  C      -1.976505      0.401013      4.599836
  N      -3.219370      0.419685      4.133189
  C      -3.913377     -0.616643      3.585244
  O      -4.808657     -0.361473      2.741381
  C      -3.660981     -2.017561      4.003629
  C      -3.886074     -3.057374      3.088323
  C      -3.662908     -4.377016      3.472253
  C      -3.238447     -4.680101      4.769387
  C      -3.040528     -3.639375      5.677842
  Br     -2.491795     -4.031365      7.458540
  C      -3.241633     -2.311823      5.311301
  C      -4.099038      5.582291      4.529493
  N      -4.614095      6.622872      5.086167
  C      -5.570752      7.323334      4.319398
  O      -5.410442      7.601148      3.134968
  C      -6.794844      7.695847      5.085890
  C      -7.932657      8.118903      4.381701
  C      -9.105012      8.417220      5.070194
  C      -9.155358      8.321157      6.464596
  C      -8.012226      7.915845      7.153231
  Br     -8.048509      7.822115      9.060096
  C      -6.836387      7.589181      6.485152
  C      -6.118846      2.632232      5.516979
  N      -7.145270      2.708296      6.300365
  C      -8.332015      3.112624      5.641596
  O      -8.588413      2.818545      4.474518
  C      -9.242088      3.941974      6.478302
  C      -9.090683      4.040836      7.869390
  C      -9.955940      4.847803      8.605770
  C     -10.958229      5.580322      7.966967
  C     -11.089222      5.480853      6.579675
  Br    -12.430831      6.512107      5.698415
  C     -10.256614      4.662580      5.827683
  H      -1.326434     -0.483910      4.670028
  H      -4.227268     -2.816877      2.081697
  H      -3.822902     -5.187348      2.760050
  H      -3.071807     -5.713569      5.072393
  H      -3.117432     -1.519398      6.048464
  H      -4.400857      5.236811      3.530958
  H      -7.881019      8.196917      3.295594
  H      -9.998158      8.727420      4.526417
  H     -10.071815      8.558303      7.004167
  H      -5.951326      7.271408      7.032625
  H      -6.200235      2.908948      4.455722
  H      -8.300679      3.475670      8.361417
  H      -9.847807      4.923099      9.688250
  H     -11.624931      6.226287      8.537854
  H     -10.362738      4.580299      4.746672
  N      -3.862922      2.920024      3.047763
  N      -4.633071      2.181961      2.099965
  H      -5.599463      2.546977      2.073442
  H      -4.687038      1.089751      2.350544
  H      -4.238442      2.306040      1.155557
76
Coordinates from ORCA-job orca E -13839.429618712340
  N      -1.581475      1.605645      4.960599
  Mo     -3.324842      2.777972      4.756680
  N      -4.876826      2.272505      5.921088
  C      -4.707318      1.901236      7.332950
  C      -3.222664      1.795458      7.665470
  N      -2.476493      2.887278      6.996678
  C      -1.002306      2.693687      7.057915
  C      -0.470085      1.864543      5.857735
  C      -2.850568      4.234914      7.502521
  C      -2.621821      5.244721      6.394948
  N      -3.224516      4.731903      5.148854
  H       0.314244      2.432933      5.337200
  H      -0.032274      0.912014      6.189686
  H      -0.539618      3.686586      7.045474
  H      -0.727795      2.223899      8.016061
  H      -3.080051      6.209241      6.651373
  H      -1.549482      5.416006      6.211059
  H      -3.915607      4.224517      7.764955
  H      -2.282437      4.489425      8.413298
  H      -5.204636      0.938786      7.529921
  H      -5.222313      2.647446      7.958809
  H      -2.812111      0.845487      7.291545
  H      -3.068645      1.817373      8.758496
  C      -1.970014      0.394048      4.598613
  N      -3.216128      0.405547      4.131352
  C      -3.907166     -0.638549      3.594117
  O      -4.816288     -0.395550      2.762218
  C      -3.638078     -2.035291      4.015828
  C      -3.859602     -3.080624      3.106140
  C      -3.621894     -4.396543      3.494246
  C      -3.186317     -4.690161      4.789764
  C      -2.990855     -3.643937      5.692380
  Br     -2.425090     -4.023093      7.470360
  C      -3.205930     -2.319709      5.321410
  C      -4.135460      5.554261      4.514198
  N      -4.654944      6.590635      5.075518
  C      -5.633702      7.275770      4.323550
  O      -5.499842      7.548487      3.134482
  C      -6.808121      7.712291      5.132973
  C      -7.966178      8.145314      4.469107
  C      -9.093785      8.504316      5.202101
  C      -9.077165      8.462230      6.600066
  C      -7.913404      8.047695      7.247337
  Br     -7.853910      8.035354      9.156037
  C      -6.783276      7.658078      6.535665
  C      -6.130683      2.605233      5.497674
  N      -7.160488      2.696774      6.274941
  C      -8.338513      3.101725      5.600926
  O      -8.592652      2.785347      4.439152
  C      -9.262093      3.927861      6.425456
  C      -9.126832      4.032107      7.817855
  C     -10.002934      4.838583      8.541707
  C     -10.999842      5.566358      7.888966
  C     -11.113517      5.463020      6.500435
  Br    -12.442628      6.493974      5.599752
  C     -10.271128      4.643517      5.761026
  H      -1.312057     -0.485001      4.668818
  H      -4.209878     -2.847911      2.100869
  H      -3.778690     -5.211480      2.786481
  H      -3.008787     -5.720926      5.095706
  H      -3.081809     -1.522020      6.053286
  H      -4.442949      5.205119      3.518758
  H      -7.965713      8.183089      3.379620
  H     -10.003150      8.822981      4.691167
  H      -9.957415      8.749734      7.174215
  H      -5.881151      7.335259      7.051293
  H      -6.206649      2.869942      4.433394
  H      -8.339897      3.472058      8.320443
  H      -9.906327      4.919332      9.624986
  H     -11.674968      6.212295      8.449784
  H     -10.361671      4.560065      4.678630
  N      -3.875100      2.893670      3.033877
  N      -4.623856      2.137452      2.082954
  H      -5.597761      2.481514      2.051693
  H      -4.653416      1.047934      2.331648
  H      -4.228923      2.270800      1.139805
76
Coordinates from ORCA-job orca E -13839.428581204837
  N      -1.582594      1.604865      4.957184
  Mo     -3.321028      2.787788      4.763428
  N      -4.863764      2.285993      5.940028
  C      -4.685283      1.917104      7.351574
  C      -3.198385      1.811123      7.674869
  N      -2.451402      2.897102      6.997755
  C      -0.978422      2.696772      7.046020
  C      -0.463272      1.861739      5.843849
  C      -2.811957      4.248545      7.502508
  C      -2.588678      5.253749      6.390318
  N      -3.209366      4.742192      5.153677
  H       0.317427      2.425807      5.313417
  H      -0.025840      0.907541      6.172610
  H      -0.510118      3.687169      7.022954
  H      -0.697186      2.228612      8.002863
  H      -3.037914      6.221727      6.649327
  H      -1.517677      5.418943      6.193827
  H      -3.874753      4.246058      7.773218
  H      -2.234232      4.501431      8.407388
  H      -5.183008      0.955956      7.553118
  H      -5.195560      2.664340      7.979621
  H      -2.792348      0.858980      7.303011
  H      -3.039583      1.836142      8.767359
  C      -1.976749      0.395467      4.599980
  N      -3.221744      0.410798      4.134637
  C      -3.909476     -0.630828      3.590414
  O      -4.788622     -0.385592      2.726796
  C      -3.650841     -2.029695      4.012160
  C      -3.847235     -3.070098      3.090907
  C      -3.618706     -4.388100      3.477182
  C      -3.217446     -4.689231      4.782048
  C      -3.047951     -3.648233      5.695980
  Br     -2.530813     -4.037904      7.486507
  C      -3.254739     -2.322061      5.327472
  C      -4.121655      5.570924      4.528427
  N      -4.611549      6.622174      5.088941
  C      -5.584854      7.326433      4.346711
  O      -5.495245      7.526839      3.139366
  C      -6.767403      7.739499      5.156606
  C      -7.939831      8.134672      4.494329
  C      -9.069296      8.483018      5.229635
  C      -9.041955      8.464676      6.627918
  C      -7.864910      8.086122      7.273112
  Br     -7.792185      8.104560      9.181208
  C      -6.731626      7.709013      6.559721
  C      -6.123680      2.600101      5.519719
  N      -7.153547      2.674709      6.298930
  C      -8.348602      3.020002      5.621085
  O      -8.588297      2.677583      4.463676
  C      -9.279195      3.870079      6.412896
  C      -9.134662      4.045027      7.797243
  C     -10.021801      4.867834      8.488673
  C     -11.041054      5.539434      7.810758
  C     -11.167298      5.361739      6.431044
  Br    -12.537758      6.304054      5.496171
  C     -10.310433      4.528759      5.724008
  H      -1.322911     -0.486701      4.668414
  H      -4.170568     -2.831150      2.078044
  H      -3.756215     -5.198723      2.760605
  H      -3.046994     -5.721585      5.086689
  H      -3.153282     -1.529791      6.068318
  H      -4.444983      5.223113      3.537568
  H      -7.947810      8.155223      3.404410
  H      -9.988923      8.772883      4.720062
  H      -9.924123      8.742744      7.203694
  H      -5.818879      7.415033      7.073830
  H      -6.210366      2.843598      4.450851
  H      -8.331637      3.527046      8.319196
  H      -9.917739      5.003893      9.565579
  H     -11.724670      6.198458      8.345074
  H     -10.411907      4.386505      4.648776
  N      -3.883554      2.901451      3.045084
  N      -4.704460      2.186061      2.122841
  H      -5.631351      2.638382      2.060523
  H      -4.872780      1.122342      2.432463
  H      -4.289014      2.222316      1.179892
76
Coordinates from ORCA-job orca E -13839.429906563948
  N      -1.585222      1.607927      4.955477
  Mo     -3.314428      2.801570      4.771381
  N      -4.859980      2.299670      5.944710
  C      -4.685749      1.919535      7.353320
  C      -3.200807      1.807578      7.678129
  N      -2.448285      2.893818      7.007477
  C      -0.975827      2.684115      7.053123
  C      -0.466087      1.852684      5.845316
  C      -2.800996      4.245195      7.518853
  C      -2.571637      5.254893      6.411975
  N      -3.193559      4.753430      5.172740
  H       0.318076      2.415137      5.318470
  H      -0.035069      0.893052      6.167500
  H      -0.501777      3.672117      7.033866
  H      -0.697357      2.208263      8.006687
  H      -3.015510      6.224232      6.674528
  H      -1.499588      5.414674      6.217438
  H      -3.863989      4.247835      7.788255
  H      -2.222382      4.489714      8.425251
  H      -5.188793      0.959572      7.547198
  H      -5.194032      2.664176      7.985960
  H      -2.797582      0.856326      7.302533
  H      -3.044406      1.826467      8.770981
  C      -1.986041      0.403746      4.589930
  N      -3.234054      0.425660      4.136859
  C      -3.935504     -0.610865      3.598923
  O      -4.843582     -0.356481      2.768598
  C      -3.677058     -2.012138      4.013669
  C      -3.912262     -3.051055      3.099704
  C      -3.683657     -4.371056      3.478978
  C      -3.243570     -4.675728      4.770532
  C      -3.035859     -3.636075      5.678058
  Br     -2.465515     -4.030364      7.451462
  C      -3.242454     -2.308182      5.315915
  C      -4.096584      5.590932      4.545448
  N      -4.586893      6.641602      5.106382
  C      -5.534748      7.363598      4.347439
  O      -5.407589      7.582749      3.146710
  C      -6.752269      7.744527      5.119764
  C      -7.895916      8.161373      4.421423
  C      -9.058015      8.479750      5.118137
  C      -9.093328      8.405596      6.514279
  C      -7.945230      8.003787      7.196417
  Br     -7.963776      7.932461      9.104503
  C      -6.778536      7.660450      6.520848
  C      -6.119850      2.620305      5.529498
  N      -7.145940      2.689209      6.314481
  C      -8.348620      3.033912      5.650023
  O      -8.597397      2.698643      4.492419
  C      -9.272670      3.878223      6.455957
  C      -9.104421      4.057745      7.837078
  C      -9.988260      4.871527      8.543482
  C     -11.029417      5.527422      7.883935
  C     -11.180239      5.344328      6.507348
  Br    -12.585934      6.259384      5.598386
  C     -10.324652      4.522887      5.785257
  H      -1.336660     -0.482116      4.652759
  H      -4.265346     -2.809114      2.097522
  H      -3.851669     -5.180399      2.767558
  H      -3.072561     -5.709469      5.070190
  H      -3.110910     -1.517219      6.053192
  H      -4.409988      5.252301      3.548223
  H      -7.855845      8.222451      3.333755
  H      -9.955466      8.785898      4.579381
  H     -10.002348      8.656304      7.060118
  H      -5.889200      7.346169      7.063245
  H      -6.210913      2.869273      4.462012
  H      -8.286137      3.549866      8.345171
  H      -9.866208      5.010327      9.618112
  H     -11.712142      6.177652      8.430178
  H     -10.446428      4.374899      4.712940
  N      -3.875178      2.928908      3.053339
  N      -4.649563      2.193956      2.106419
  H      -5.617237      2.556106      2.088742
  H      -4.698212      1.102696      2.349918
  H      -4.261426      2.324208      1.160317
76
Coordinates from ORCA-job orca E -13839.429207628624
  N      -1.575073      1.608619      4.969382
  Mo     -3.317824      2.779060      4.763243
  N      -4.875507      2.272050      5.920579
  C      -4.712197      1.892996      7.330518
  C      -3.229840      1.784998      7.668223
  N      -2.479208      2.879491      7.007811
  C      -1.005274      2.683683      7.075915
  C      -0.467590      1.865751      5.870747
  C      -2.854850      4.226376      7.516260
  C      -2.620606      5.239378      6.412899
  N      -3.218775      4.731714      5.162994
  H       0.314596      2.441450      5.355320
  H      -0.026224      0.912306      6.196005
  H      -0.540782      3.676072      7.075189
  H      -0.737742      2.203698      8.030672
  H      -3.077163      6.204421      6.669483
  H      -1.547095      5.407488      6.233700
  H      -3.921010      4.216297      7.773471
  H      -2.290679      4.477465      8.430286
  H      -5.212846      0.930833      7.520787
  H      -5.227863      2.636998      7.958372
  H      -2.818962      0.836960      7.291300
  H      -3.080747      1.800993      8.761822
  C      -1.963212      0.398370      4.604997
  N      -3.205978      0.412966      4.132899
  C      -3.894814     -0.627583      3.584338
  O      -4.788541     -0.377853      2.738812
  C      -3.633914     -2.027126      4.004149
  C      -3.843214     -3.067630      3.086091
  C      -3.613551     -4.385924      3.471092
  C      -3.198512     -4.686875      4.771723
  C      -3.015994     -3.645517      5.682556
  Br     -2.479744     -4.034713      7.467610
  C      -3.223342     -2.319109      5.315010
  C      -4.121286      5.556168      4.519386
  N      -4.659786      6.584092      5.077700
  C      -5.615043      7.273500      4.299063
  O      -5.417708      7.606300      3.134177
  C      -6.817007      7.699363      5.072375
  C      -7.934193      8.183786      4.374855
  C      -9.091081      8.526868      5.068407
  C      -9.144907      8.414897      6.461492
  C      -8.021288      7.948846      7.143686
  Br     -8.064205      7.825840      9.048844
  C      -6.861583      7.578592      6.470371
  C      -6.127621      2.615274      5.501181
  N      -7.151525      2.711541      6.285718
  C      -8.331172      3.141283      5.631010
  O      -8.602268      2.845137      4.467735
  C      -9.238409      3.957937      6.483333
  C      -9.074701      4.044548      7.873909
  C      -9.936647      4.840293      8.626273
  C     -10.948344      5.573942      8.003821
  C     -11.090520      5.488513      6.616579
  Br    -12.443138      6.524469      5.757834
  C     -10.261470      4.681248      5.849060
  H      -1.305723     -0.480898      4.675011
  H      -4.177753     -2.829214      2.076784
  H      -3.760935     -5.196988      2.756941
  H      -3.027318     -5.719442      5.075259
  H      -3.110490     -1.525641      6.053096
  H      -4.410569      5.211885      3.516724
  H      -7.880115      8.271276      3.289625
  H      -9.969780      8.883751      4.529737
  H     -10.049313      8.686314      7.005245
  H      -5.992055      7.212358      7.012408
  H      -6.205067      2.890204      4.439449
  H      -8.277906      3.477990      8.353278
  H      -9.818690      4.905957      9.708351
  H     -11.614270      6.209814      8.587044
  H     -10.375320      4.610221      4.768035
  N      -3.860138      2.900698      3.037930
  N      -4.623837      2.153695      2.090690
  H      -5.586455      2.526965      2.044556
  H      -4.688984      1.074420      2.355332
  H      -4.215572      2.258644      1.149542
76
Coordinates from ORCA-job orca E -13839.430199640339
  N      -1.578578      1.606597      4.964042
  Mo     -3.318122      2.783242      4.759793
  N      -4.875418      2.280659      5.918460
  C      -4.711888      1.902524      7.328927
  C      -3.229058      1.792665      7.665953
  N      -2.475027      2.883543      7.003639
  C      -1.002008      2.682362      7.069135
  C      -0.469022      1.863431      5.862544
  C      -2.843428      4.233083      7.509548
  C      -2.606961      5.243083      6.403819
  N      -3.211911      4.736292      5.157219
  H       0.311311      2.439070      5.344232
  H      -0.026496      0.909774      6.185942
  H      -0.533380      3.672857      7.067035
  H      -0.734498      2.201105      8.023291
  H      -3.058319      6.210619      6.660592
  H      -1.533332      5.406848      6.220993
  H      -3.909373      4.228560      7.767638
  H      -2.276957      4.483098      8.422341
  H      -5.214097      0.941515      7.520285
  H      -5.225963      2.647780      7.956374
  H      -2.820401      0.843059      7.290579
  H      -3.080331      1.809535      8.759815
  C      -1.970300      0.397633      4.601048
  N      -3.214461      0.414545      4.132395
  C      -3.905705     -0.627515      3.590871
  O      -4.804068     -0.381974      2.748405
  C      -3.641834     -2.025824      4.012264
  C      -3.853621     -3.068372      3.097012
  C      -3.620917     -4.385631      3.483538
  C      -3.200277     -4.683647      4.783037
  C      -3.015292     -3.640327      5.691215
  Br     -2.471232     -4.025570      7.474740
  C      -3.225709     -2.314875      5.322013
  C      -4.116659      5.563746      4.520297
  N      -4.632165      6.604351      5.077474
  C      -5.601204      7.294182      4.316024
  O      -5.472770      7.531364      3.118662
  C      -6.799737      7.704124      5.103874
  C      -7.959689      8.097230      4.418749
  C      -9.107703      8.431862      5.131227
  C      -9.110122      8.405529      6.529605
  C      -7.944600      8.031446      7.198019
  Br     -7.913659      8.039478      9.107311
  C      -6.793789      7.665654      6.507253
  C      -6.127899      2.620584      5.496713
  N      -7.157223      2.705750      6.275400
  C      -8.335706      3.124808      5.611415
  O      -8.576522      2.857509      4.434583
  C      -9.253604      3.941309      6.452267
  C      -9.126027      4.005109      7.847827
  C      -9.999874      4.798197      8.589106
  C     -10.985463      5.553891      7.951307
  C     -11.090523      5.492113      6.559593
  Br    -12.405612      6.558957      5.680640
  C     -10.251062      4.685982      5.802202
  H      -1.315993     -0.484055      4.670659
  H      -4.192444     -2.831991      2.088626
  H      -3.770370     -5.198140      2.771487
  H      -3.026627     -5.715404      5.087904
  H      -3.110873     -1.520172      6.058432
  H      -4.423064      5.215217      3.524250
  H      -7.944687      8.122453      3.329025
  H     -10.018338      8.718165      4.603531
  H     -10.006372      8.674230      7.088019
  H      -5.890656      7.373513      7.039136
  H      -6.203660      2.892794      4.434030
  H      -8.349186      3.421603      8.339402
  H      -9.910922      4.845141      9.674864
  H     -11.659449      6.188659      8.526262
  H     -10.337068      4.632694      4.717579
  N      -3.862176      2.906976      3.035552
  N      -4.632567      2.168372      2.087656
  H      -5.590203      2.553701      2.039844
  H      -4.713803      1.087676      2.354306
  H      -4.221522      2.268198      1.147258
76
Coordinates from ORCA-job orca E -13839.429690109862
  N      -1.580727      1.607901      4.948658
  Mo     -3.309234      2.804505      4.770675
  N      -4.852199      2.313535      5.952199
  C      -4.673044      1.938105      7.361749
  C      -3.187042      1.816826      7.679273
  N      -2.430802      2.897056      7.003782
  C      -0.959494      2.679198      7.045387
  C      -0.455674      1.855251      5.829731
  C      -2.775190      4.251022      7.513240
  C      -2.544661      5.256593      6.403134
  N      -3.176009      4.756727      5.168017
  H       0.319826      2.424751      5.297674
  H      -0.015424      0.897255      6.144076
  H      -0.479787      3.664496      7.033305
  H      -0.682157      2.194339      7.994701
  H      -2.980069      6.229786      6.665947
  H      -1.472374      5.408076      6.202860
  H      -3.837371      4.259666      7.785892
  H      -2.192347      4.494679      8.417155
  H      -5.180620      0.981825      7.561793
  H      -5.173632      2.688173      7.994102
  H      -2.791784      0.862566      7.302412
  H      -3.025224      1.835530      8.771383
  C      -1.988999      0.404329      4.590772
  N      -3.238701      0.433423      4.140791
  C      -3.946142     -0.600312      3.605983
  O      -4.848875     -0.343317      2.770700
  C      -3.693018     -2.002695      4.020431
  C      -3.924330     -3.039694      3.103359
  C      -3.701318     -4.360748      3.482319
  C      -3.270924     -4.668247      4.776435
  C      -3.067061     -3.630380      5.686891
  Br     -2.509863     -4.028472      7.463557
  C      -3.267987     -2.301467      5.325147
  C      -4.076338      5.600080      4.545567
  N      -4.557569      6.651675      5.113024
  C      -5.497836      7.389541      4.359928
  O      -5.360838      7.631718      3.164704
  C      -6.717510      7.764370      5.131935
  C      -7.848716      8.216852      4.435609
  C      -9.012799      8.531380      5.130747
  C      -9.063496      8.414488      6.523468
  C      -7.928066      7.975762      7.203946
  Br     -7.968245      7.843777      9.108492
  C      -6.758777      7.638522      6.529580
  C      -6.113108      2.632067      5.537971
  N      -7.137152      2.709384      6.324761
  C      -8.345888      3.021929      5.654753
  O      -8.607738      2.627023      4.519002
  C      -9.287781      3.858469      6.447718
  C      -9.096100      4.105164      7.815346
  C     -10.000439      4.907586      8.508719
  C     -11.089495      5.481198      7.849714
  C     -11.266296      5.227693      6.487516
  Br    -12.746457      6.019700      5.581147
  C     -10.386606      4.420815      5.778153
  H      -1.343516     -0.484522      4.650675
  H      -4.270161     -2.795469      2.099199
  H      -3.866195     -5.168688      2.768553
  H      -3.104406     -5.702816      5.075750
  H      -3.139402     -1.511773      6.064410
  H      -4.393145      5.268155      3.547191
  H      -7.797041      8.310326      3.350726
  H      -9.900354      8.866443      4.593047
  H      -9.974787      8.660047      7.067847
  H      -5.879305      7.295414      7.070586
  H      -6.208943      2.861799      4.466506
  H      -8.241835      3.659940      8.322915
  H      -9.858796      5.100227      9.572664
  H     -11.790686      6.120317      8.385360
  H     -10.528131      4.218171      4.717223
  N      -3.878942      2.932451      3.055680
  N      -4.671556      2.201581      2.120096
  H      -5.626776      2.594488      2.090269
  H      -4.758754      1.117609      2.389006
  H      -4.276025      2.299374      1.173074
76
Coordinates from ORCA-job orca E -13839.430283419799
  N      -1.579285      1.608730      4.956341
  Mo     -3.315212      2.793367      4.766903
  N      -4.864259      2.295015      5.937860
  C      -4.691855      1.917288      7.347481
  C      -3.207370      1.802782      7.673992
  N      -2.453066      2.889256      7.005727
  C      -0.980696      2.680050      7.058823
  C      -0.461329      1.863833      5.844201
  C      -2.810455      4.240727      7.513667
  C      -2.577039      5.248902      6.406047
  N      -3.195139      4.746013      5.164933
  H       0.312170      2.441625      5.318167
  H      -0.014153      0.909462      6.159462
  H      -0.506686      3.668065      7.055825
  H      -0.708535      2.193015      8.008565
  H      -3.019917      6.219426      6.666123
  H      -1.503929      5.406184      6.214594
  H      -3.874803      4.242147      7.778123
  H      -2.236555      4.487649      8.422526
  H      -5.196201      0.958236      7.542763
  H      -5.199287      2.664214      7.978257
  H      -2.804841      0.851393      7.297108
  H      -3.052088      1.819763      8.767012
  C      -1.978842      0.402480      4.596271
  N      -3.226455      0.425790      4.138131
  C      -3.926877     -0.611648      3.600967
  O      -4.831029     -0.359301      2.766006
  C      -3.667893     -2.012436      4.017049
  C      -3.891882     -3.051368      3.100460
  C      -3.663780     -4.370955      3.481620
  C      -3.235605     -4.674958      4.777283
  C      -3.038772     -3.635173      5.687066
  Br     -2.484511     -4.028588      7.465651
  C      -3.244685     -2.307577      5.323149
  C      -4.094648      5.582308      4.531955
  N      -4.595648      6.628442      5.091781
  C      -5.545415      7.342259      4.328279
  O      -5.393781      7.602969      3.138695
  C      -6.754693      7.744347      5.103077
  C      -7.888872      8.189645      4.407016
  C      -9.046787      8.520644      5.104871
  C      -9.086093      8.433295      6.500171
  C      -7.946252      8.005328      7.180326
  Br     -7.967353      7.922348      9.087949
  C      -6.784783      7.647497      6.503296
  C      -6.122740      2.619848      5.521530
  N      -7.148491      2.693880      6.306332
  C      -8.346820      3.056618      5.643916
  O      -8.588433      2.752221      4.476316
  C      -9.273032      3.885321      6.463584
  C      -9.112585      4.032538      7.849399
  C     -10.001060      4.828507      8.570108
  C     -11.038857      5.499603      7.920676
  C     -11.180825      5.350372      6.538935
  Br    -12.583128      6.284823      5.644429
  C     -10.321103      4.546115      5.802479
  H      -1.329159     -0.483002      4.660200
  H      -4.236353     -2.810044      2.095148
  H      -3.822924     -5.180526      2.768370
  H      -3.065324     -5.708451      5.078180
  H      -3.121132     -1.516081      6.061486
  H      -4.402960      5.241671      3.533781
  H      -7.845797      8.260331      3.320049
  H      -9.937295      8.848973      4.567619
  H      -9.991257      8.695406      7.047178
  H      -5.901981      7.312578      7.044075
  H      -6.211007      2.873386      4.455065
  H      -8.297665      3.512097      8.350050
  H      -9.885613      4.940901      9.648497
  H     -11.727028      6.133914      8.478940
  H     -10.436366      4.423900      4.726172
  N      -3.874366      2.920201      3.048192
  N      -4.653708      2.183084      2.106126
  H      -5.611570      2.568765      2.067891
  H      -4.733423      1.098816      2.373419
  H      -4.251081      2.284291      1.162394
76
Coordinates from ORCA-job orca E -13839.429651849476
  N      -1.569949      1.607597      4.972400
  Mo     -3.307238      2.786204      4.756388
  N      -4.876779      2.294036      5.903605
  C      -4.724942      1.912833      7.314506
  C      -3.245252      1.792469      7.661105
  N      -2.480369      2.881142      7.007100
  C      -1.008756      2.672097      7.086654
  C      -0.465016      1.865645      5.875692
  C      -2.848428      4.231930      7.510326
  C      -2.597435      5.241576      6.407174
  N      -3.193894      4.738559      5.154556
  H       0.312100      2.450907      5.363407
  H      -0.015866      0.913571      6.194295
  H      -0.534971      3.659891      7.103489
  H      -0.754881      2.177428      8.037644
  H      -3.045269      6.211538      6.660977
  H      -1.521219      5.398903      6.233683
  H      -3.916789      4.231261      7.758482
  H      -2.289811      4.479728      8.428648
  H      -5.235243      0.955214      7.501726
  H      -5.237304      2.661374      7.939554
  H      -2.840005      0.841404      7.285298
  H      -3.103483      1.804981      8.755867
  C      -1.965008      0.399558      4.609735
  N      -3.207346      0.423975      4.133681
  C      -3.903290     -0.614560      3.591567
  O      -4.801139     -0.364419      2.749891
  C      -3.647259     -2.013974      4.013805
  C      -3.861181     -3.055717      3.098242
  C      -3.636512     -4.373946      3.486343
  C      -3.222079     -4.673357      4.787499
  C      -3.034730     -3.630570      5.695782
  Br     -2.498962     -4.017576      7.481353
  C      -3.236870     -2.304208      5.325046
  C      -4.090111      5.568343      4.509107
  N      -4.617403      6.604793      5.062706
  C      -5.584061      7.285899      4.291486
  O      -5.439492      7.534487      3.098402
  C      -6.799358      7.675307      5.063831
  C      -7.957055      8.047542      4.363488
  C      -9.122001      8.355139      5.060626
  C      -9.143204      8.325579      6.458835
  C      -7.979379      7.974264      7.142651
  Br     -7.972812      7.984387      9.052236
  C      -6.812222      7.632914      6.467071
  C      -6.122114      2.653714      5.477928
  N      -7.151483      2.754312      6.254405
  C      -8.311605      3.229990      5.596717
  O      -8.563595      2.988698      4.416488
  C      -9.239313      3.994717      6.474689
  C      -9.122481      3.979205      7.872510
  C     -10.003248      4.727328      8.651293
  C     -10.983720      5.518846      8.050261
  C     -11.075349      5.539674      6.656195
  Br    -12.375761      6.664585      5.829266
  C     -10.231768      4.775764      5.860588
  H      -1.315549     -0.485350      4.682861
  H      -4.195506     -2.818292      2.088617
  H      -3.787505     -5.186124      2.774207
  H      -3.054991     -5.705868      5.093457
  H      -3.119863     -1.509335      6.061091
  H      -4.388073      5.218627      3.510865
  H      -7.927397      8.075662      3.274135
  H     -10.030615      8.625199      4.520797
  H     -10.052098      8.575479      7.005522
  H      -5.910697      7.358063      7.010840
  H      -6.186104      2.945584      4.419899
  H      -8.348776      3.369116      8.335975
  H      -9.922835      4.711771      9.738584
  H     -11.663600      6.118420      8.655585
  H     -10.306715      4.787417      4.773930
  N      -3.840328      2.915103      3.028993
  N      -4.601432      2.173369      2.075268
  H      -5.558187      2.559351      2.016190
  H      -4.684439      1.092332      2.344170
  H      -4.180845      2.271045      1.138820
76
Coordinates from ORCA-job orca E -13839.430414544853
  N      -1.574541      1.608827      4.956982
  Mo     -3.310578      2.792411      4.760191
  N      -4.866807      2.300312      5.924897
  C      -4.700672      1.922439      7.335215
  C      -3.217671      1.802857      7.667091
  N      -2.457527      2.887778      7.002431
  C      -0.985765      2.675099      7.064117
  C      -0.459423      1.865488      5.847734
  C      -2.815053      4.240156      7.507855
  C      -2.574134      5.247090      6.400602
  N      -3.188076      4.745064      5.156802
  H       0.312583      2.448459      5.325282
  H      -0.008658      0.912316      6.161320
  H      -0.509295      3.661858      7.071772
  H      -0.721413      2.181266      8.012579
  H      -3.015579      6.218887      6.658493
  H      -1.499722      5.401129      6.213703
  H      -3.880552      4.243657      7.767629
  H      -2.245022      4.486976      8.419226
  H      -5.208668      0.965028      7.529171
  H      -5.207757      2.671407      7.963860
  H      -2.816933      0.850515      7.290392
  H      -3.065713      1.818166      8.760566
  C      -1.974973      0.402127      4.598571
  N      -3.221857      0.427484      4.136873
  C      -3.923907     -0.610305      3.602032
  O      -4.827601     -0.359193      2.766424
  C      -3.666452     -2.010238      4.021797
  C      -3.889607     -3.051254      3.107456
  C      -3.663499     -4.370046      3.492629
  C      -3.238380     -4.670987      4.790001
  C      -3.042269     -3.629034      5.697440
  Br     -2.492229     -4.018188      7.478237
  C      -3.245943     -2.302182      5.329478
  C      -4.087030      5.581237      4.523292
  N      -4.592740      6.624129      5.085007
  C      -5.548638      7.332641      4.324647
  O      -5.402299      7.594251      3.134625
  C      -6.759751      7.723270      5.102464
  C      -7.903117      8.148578      4.408930
  C      -9.063227      8.464995      5.109994
  C      -9.095242      8.384835      6.505954
  C      -7.946437      7.977080      7.183485
  Br     -7.957759      7.905242      9.091688
  C      -6.782924      7.632324      6.503255
  C      -6.120823      2.637567      5.505420
  N      -7.147741      2.722608      6.287539
  C      -8.336871      3.111252      5.623196
  O      -8.584226      2.812332      4.455259
  C      -9.268010      3.919459      6.457522
  C      -9.114986      4.032742      7.847344
  C     -10.005799      4.812782      8.582351
  C     -11.038081      5.502477      7.943646
  C     -11.171205      5.389014      6.557583
  Br    -12.560172      6.356433      5.677167
  C     -10.310442      4.599279      5.806847
  H      -1.326575     -0.484075      4.665084
  H      -4.231963     -2.812422      2.100833
  H      -3.821815     -5.181408      2.781210
  H      -3.069915     -5.703883      5.093936
  H      -3.122639     -1.508560      6.065638
  H      -4.395135      5.240112      3.525197
  H      -7.865507      8.214403      3.321448
  H      -9.960697      8.777748      4.574862
  H     -10.001675      8.636904      7.055535
  H      -5.893129      7.312990      7.042003
  H      -6.202307      2.898211      4.440183
  H      -8.303668      3.498861      8.339613
  H      -9.895854      4.899004      9.663779
  H     -11.728199      6.124386      8.513383
  H     -10.418084      4.505689      4.726904
  N      -3.863035      2.920728      3.039171
  N      -4.638746      2.182575      2.094634
  H      -5.594443      2.572684      2.047657
  H      -4.724682      1.100362      2.365620
  H      -4.228989      2.278344      1.153347
76
Coordinates from ORCA-job orca E -13839.430433347636
  N      -1.574736      1.612759      4.954688
  Mo     -3.315952      2.788330      4.761331
  N      -4.869372      2.290277      5.927424
  C      -4.700673      1.910446      7.336859
  C      -3.217070      1.796357      7.667398
  N      -2.461161      2.884659      7.003260
  C      -0.988472      2.676818      7.063862
  C      -0.459602      1.874410      5.843722
  C      -2.822861      4.235478      7.510000
  C      -2.586187      5.243938      6.403246
  N      -3.200273      4.741076      5.160072
  H       0.306901      2.464240      5.320949
  H      -0.001581      0.923347      6.153316
  H      -0.515543      3.665268      7.075326
  H      -0.722577      2.179543      8.009992
  H      -3.029996      6.214341      6.662212
  H      -1.512396      5.400846      6.215232
  H      -3.888195      4.235337      7.770417
  H      -2.252917      4.483478      8.421052
  H      -5.205218      0.951003      7.529749
  H      -5.210102      2.656419      7.967156
  H      -2.812902      0.846060      7.289448
  H      -3.064417      1.811050      8.760759
  C      -1.971021      0.404613      4.597346
  N      -3.218388      0.425617      4.137750
  C      -3.917544     -0.612937      3.600508
  O      -4.818750     -0.361834      2.762261
  C      -3.658504     -2.012976      4.019180
  C      -3.878301     -3.053196      3.103075
  C      -3.650740     -4.372139      3.486857
  C      -3.227458     -4.674142      4.784600
  C      -3.034931     -3.633074      5.693813
  Br     -2.487768     -4.023777      7.475180
  C      -3.240215     -2.306083      5.327325
  C      -4.102717      5.574888      4.528178
  N      -4.608529      6.617928      5.089686
  C      -5.562681      7.327503      4.327765
  O      -5.414702      7.587587      3.137655
  C      -6.773885      7.721241      5.103766
  C      -7.913519      8.153953      4.408578
  C      -9.072889      8.477137      5.107800
  C      -9.108133      8.395237      6.503538
  C      -7.963408      7.978817      7.182761
  Br     -7.979723      7.902059      9.090745
  C      -6.800496      7.628230      6.504379
  C      -6.124413      2.625999      5.510132
  N      -7.150595      2.707101      6.293738
  C      -8.341186      3.094385      5.631049
  O      -8.583368      2.809009      4.458615
  C      -9.262429      3.917739      6.461202
  C      -9.113224      4.028756      7.851624
  C      -9.993545      4.824218      8.582695
  C     -11.010563      5.532013      7.939374
  C     -11.139606      5.420636      6.552762
  Br    -12.502783      6.417696      5.665248
  C     -10.290108      4.615282      5.805947
  H      -1.318941     -0.478980      4.662487
  H      -4.219094     -2.813548      2.096116
  H      -3.806457     -5.182783      2.774063
  H      -3.057734     -5.707145      5.087485
  H      -3.120130     -1.513427      6.064987
  H      -4.408742      5.235000      3.529027
  H      -7.873246      8.221341      3.321287
  H      -9.967497      8.795756      4.571359
  H     -10.014294      8.651584      7.051590
  H      -5.913712      7.302728      7.044417
  H      -6.208120      2.887516      4.445173
  H      -8.312799      3.481739      8.347249
  H      -9.886305      4.909316      9.664529
  H     -11.690937      6.167494      8.505825
  H     -10.394150      4.524103      4.725435
  N      -3.871856      2.914809      3.041227
  N      -4.643718      2.169178      2.098955
  H      -5.603367      2.549874      2.055264
  H      -4.717883      1.086469      2.370643
  H      -4.237858      2.268563      1.156379
76
Coordinates from ORCA-job orca E -13839.430453082481
  N      -1.576342      1.612978      4.948831
  Mo     -3.320649      2.784121      4.758277
  N      -4.875647      2.283256      5.921341
  C      -4.708150      1.898576      7.329629
  C      -3.224787      1.783585      7.661175
  N      -2.468448      2.874517      7.001783
  C      -0.995443      2.667661      7.064321
  C      -0.462068      1.877134      5.837982
  C      -2.832497      4.223695      7.511503
  C      -2.594484      5.235394      6.407844
  N      -3.206673      4.735921      5.162264
  H       0.298899      2.476206      5.317690
  H       0.003752      0.927688      6.140812
  H      -0.523709      3.656486      7.085817
  H      -0.731578      2.162148      8.006596
  H      -3.038356      6.205208      6.668800
  H      -1.520301      5.392339      6.221915
  H      -3.898391      4.221945      7.769649
  H      -2.264620      4.469700      8.424371
  H      -5.212878      0.938513      7.518950
  H      -5.218179      2.642406      7.961961
  H      -2.819810      0.834803      7.280149
  H      -3.073323      1.794329      8.754773
  C      -1.970405      0.404365      4.590744
  N      -3.219443      0.422733      4.134893
  C      -3.917766     -0.619610      3.603659
  O      -4.827317     -0.374976      2.772554
  C      -3.650459     -2.017225      4.024751
  C      -3.874459     -3.061323      3.114065
  C      -3.638753     -4.378107      3.500301
  C      -3.202975     -4.674118      4.795293
  C      -3.006122     -3.629253      5.699232
  Br     -2.441492     -4.011876      7.476873
  C      -3.219467     -2.304280      5.330091
  C      -4.107909      5.571112      4.530295
  N      -4.615118      6.613028      5.092699
  C      -5.566201      7.324794      4.328809
  O      -5.413286      7.587563      3.139928
  C      -6.778234      7.721754      5.101889
  C      -7.913148      8.162615      4.404046
  C      -9.072891      8.490997      5.100230
  C      -9.113201      8.405882      6.495598
  C      -7.973253      7.980856      7.177556
  Br     -7.996499      7.898985      9.085268
  C      -6.810086      7.625277      6.502163
  C      -6.129561      2.623356      5.504490
  N      -7.155813      2.705300      6.288006
  C      -8.343381      3.103531      5.626298
  O      -8.587614      2.824875      4.452658
  C      -9.261374      3.925068      6.461689
  C      -9.115437      4.021364      7.853580
  C      -9.991425      4.816812      8.589801
  C     -10.999871      5.540111      7.950290
  C     -11.125151      5.443802      6.562197
  Br    -12.473191      6.465550      5.679706
  C     -10.281108      4.637581      5.810197
  H      -1.316714     -0.478127      4.654718
  H      -4.224826     -2.826338      2.109296
  H      -3.797745     -5.191742      2.791652
  H      -3.026777     -5.705453      5.100156
  H      -3.095456     -1.508606      6.063881
  H      -4.410961      5.233858      3.529342
  H      -7.868831      8.232571      3.317076
  H      -9.963949      8.815834      4.561639
  H     -10.019744      8.665960      7.041267
  H      -5.926944      7.293470      7.044320
  H      -6.211817      2.889840      4.440660
  H      -8.320819      3.463196      8.346095
  H      -9.886757      4.890479      9.672731
  H     -11.675954      6.176533      8.520815
  H     -10.382112      4.558446      4.728445
  N      -3.874495      2.917208      3.037816
  N      -4.649337      2.179056      2.091942
  H      -5.605646      2.567748      2.046192
  H      -4.733314      1.096067      2.360980
  H      -4.239976      2.277398      1.150798
76
Coordinates from ORCA-job orca E -13839.430495982788
  N      -1.572210      1.615020      4.948342
  Mo     -3.318665      2.782685      4.756205
  N      -4.875666      2.284870      5.918355
  C      -4.709758      1.901301      7.327063
  C      -3.226802      1.783890      7.659737
  N      -2.468244      2.873744      7.001011
  C      -0.995439      2.665220      7.066933
  C      -0.458320      1.882926      5.836662
  C      -2.832111      4.223583      7.509223
  C      -2.591185      5.233980      6.404965
  N      -3.203637      4.734649      5.159246
  H       0.297627      2.489095      5.317329
  H       0.014436      0.935711      6.135529
  H      -0.522748      3.653302      7.097235
  H      -0.735288      2.152944      8.006558
  H      -3.032888      6.205046      6.664899
  H      -1.516421      5.387928      6.219649
  H      -3.898395      4.223043      7.765800
  H      -2.265420      4.469908      8.422774
  H      -5.215836      0.942010      7.516859
  H      -5.219141      2.646473      7.958380
  H      -2.822985      0.834454      7.278825
  H      -3.075998      1.794274      8.753427
  C      -1.966583      0.405465      4.593462
  N      -3.215656      0.424736      4.136414
  C      -3.914930     -0.616619      3.604394
  O      -4.821564     -0.370430      2.770741
  C      -3.650351     -2.014711      4.025786
  C      -3.871606     -3.058081      3.113642
  C      -3.638746     -4.375291      3.500191
  C      -3.208705     -4.672379      4.796841
  C      -3.014574     -3.628198      5.702143
  Br     -2.457936     -4.012249      7.481973
  C      -3.224993     -2.302812      5.332738
  C      -4.104249      5.570142      4.526955
  N      -4.612468      6.611313      5.089803
  C      -5.566688      7.320521      4.327480
  O      -5.419946      7.575995      3.136190
  C      -6.777131      7.717676      5.103062
  C      -7.915789      8.152027      4.407234
  C      -9.073895      8.480590      5.106010
  C      -9.108695      8.402819      6.501955
  C      -7.964920      7.984840      7.181843
  Br     -7.979954      7.915458      9.090133
  C      -6.803483      7.628451      6.503926
  C      -6.128141      2.627796      5.499678
  N      -7.154815      2.716096      6.282027
  C      -8.338404      3.122293      5.618034
  O      -8.588980      2.833200      4.448297
  C      -9.261500      3.934058      6.457462
  C      -9.116572      4.024105      7.849909
  C      -9.997167      4.810912      8.589887
  C     -11.008872      5.532541      7.953648
  C     -11.132999      5.442807      6.565002
  Br    -12.487430      6.460392      5.687469
  C     -10.284905      4.644326      5.809252
  H      -1.313069     -0.477064      4.658331
  H      -4.217657     -2.822294      2.107574
  H      -3.795522     -5.188435      2.790468
  H      -3.034870     -5.704060      5.101879
  H      -3.103189     -1.507533      6.067363
  H      -4.409634      5.231116      3.527308
  H      -7.875752      8.216313      3.319748
  H      -9.967816      8.800253      4.569115
  H     -10.013748      8.663762      7.049709
  H      -5.917255      7.302438      7.044537
  H      -6.208036      2.893942      4.435693
  H      -8.319343      3.467396      8.339872
  H      -9.893710      4.879091      9.673260
  H     -11.688798      6.162069      8.527269
  H     -10.385509      4.569592      4.727154
  N      -3.872756      2.914781      3.035597
  N      -4.646104      2.171436      2.092106
  H      -5.602181      2.560221      2.042528
  H      -4.730475      1.091017      2.366876
  H      -4.235098      2.264657      1.151128
76
Coordinates from ORCA-job orca E -13839.430530930311
  N      -1.572109      1.617422      4.944341
  Mo     -3.322944      2.779200      4.754978
  N      -4.878876      2.279946      5.918046
  C      -4.711647      1.895772      7.326352
  C      -3.228438      1.779456      7.658060
  N      -2.470675      2.870200      6.999889
  C      -0.997626      2.662306      7.066199
  C      -0.457835      1.890544      5.830136
  C      -2.835673      4.219652      7.508155
  C      -2.595310      5.230131      6.403929
  N      -3.209072      4.731237      5.158788
  H       0.290591      2.505916      5.310828
  H       0.024366      0.946196      6.123005
  H      -0.525182      3.650201      7.105394
  H      -0.738835      2.142279      8.001874
  H      -3.036366      6.201345      6.664490
  H      -1.520619      5.383643      6.217723
  H      -3.901994      4.218412      7.764515
  H      -2.269335      4.466450      8.421776
  H      -5.216658      0.935882      7.515970
  H      -5.221313      2.640129      7.958397
  H      -2.824150      0.830630      7.276202
  H      -3.077192      1.788850      8.751712
  C      -1.964637      0.406834      4.591711
  N      -3.214783      0.424141      4.137156
  C      -3.914005     -0.618378      3.607318
  O      -4.822843     -0.373821      2.775593
  C      -3.645804     -2.016066      4.027832
  C      -3.865822     -3.059555      3.115541
  C      -3.629704     -4.376406      3.501343
  C      -3.197696     -4.673060      4.797440
  C      -3.004908     -3.628823      5.702964
  Br     -2.445831     -4.012345      7.482132
  C      -3.218492     -2.303748      5.334239
  C      -4.110549      5.567000      4.528297
  N      -4.617580      6.607947      5.092593
  C      -5.572048      7.318768      4.332087
  O      -5.426679      7.574625      3.140689
  C      -6.780291      7.718293      5.109771
  C      -7.918176      8.158049      4.416070
  C      -9.074192      8.489756      5.116769
  C      -9.107720      8.409455      6.512600
  C      -7.964825      7.985693      7.190379
  Br     -7.978147      7.912298      9.098526
  C      -6.805421      7.626411      6.510475
  C      -6.131755      2.622689      5.500449
  N      -7.157925      2.710824      6.283598
  C      -8.342588      3.113645      5.619317
  O      -8.593172      2.821815      4.450308
  C      -9.261813      3.934552      6.454144
  C      -9.117312      4.031006      7.846215
  C      -9.994483      4.825965      8.581532
  C     -11.002366      5.549112      7.940931
  C     -11.126184      5.452682      6.552743
  Br    -12.476162      6.471032      5.669256
  C     -10.281284      4.646485      5.801585
  H      -1.309698     -0.474669      4.655706
  H      -4.213492     -2.824110      2.109947
  H      -3.785469     -5.189610      2.791472
  H      -3.021344     -5.704483      5.101910
  H      -3.097656     -1.508518      6.069054
  H      -4.417625      5.228408      3.529007
  H      -7.879151      8.224227      3.328661
  H      -9.967491      8.813808      4.581505
  H     -10.011188      8.672761      7.061837
  H      -5.919830      7.295982      7.049466
  H      -6.212950      2.887290      4.436187
  H      -8.323143      3.472844      8.339492
  H      -9.891508      4.899067      9.664644
  H     -11.679471      6.184941      8.510885
  H     -10.382051      4.566203      4.719902
  N      -3.880461      2.911580      3.035454
  N      -4.651646      2.163877      2.093264
  H      -5.608982      2.549484      2.043280
  H      -4.731901      1.083690      2.369986
  H      -4.241122      2.257100      1.152080
76
Coordinates from ORCA-job orca E -13839.430643215748
  N      -1.571388      1.628743      4.927502
  Mo     -3.340713      2.764414      4.749393
  N      -4.895346      2.259531      5.912371
  C      -4.725465      1.868516      7.318206
  C      -3.241941      1.753857      7.648228
  N      -2.485043      2.849337      6.996974
  C      -1.011092      2.642781      7.067923
  C      -0.457348      1.924745      5.804350
  C      -2.855440      4.196513      7.507160
  C      -2.612969      5.209407      6.405715
  N      -3.229546      4.715875      5.160064
  H       0.255197      2.584052      5.288943
  H       0.068618      0.995003      6.067344
  H      -0.539709      3.628315      7.152550
  H      -0.760758      2.083820      7.982903
  H      -3.049791      6.181700      6.669406
  H      -1.537601      5.358867      6.219309
  H      -3.922786      4.192713      7.759085
  H      -2.293252      4.442828      8.423364
  H      -5.227942      0.906443      7.503568
  H      -5.236205      2.608406      7.954589
  H      -2.835922      0.808186      7.260473
  H      -3.091019      1.755932      8.742070
  C      -1.955517      0.413863      4.583696
  N      -3.210060      0.422792      4.139241
  C      -3.908115     -0.625127      3.618293
  O      -4.827560     -0.388455      2.796157
  C      -3.625020     -2.020433      4.037129
  C      -3.841731     -3.065749      3.126157
  C      -3.591936     -4.380516      3.510427
  C      -3.149718     -4.673468      4.803928
  C      -2.960596     -3.627668      5.708447
  Br     -2.388301     -4.006422      7.484370
  C      -3.187546     -2.304461      5.340954
  C      -4.128988      5.555886      4.532892
  N      -4.630272      6.598255      5.099799
  C      -5.577119      7.319371      4.339339
  O      -5.427969      7.574131      3.148047
  C      -6.781452      7.732458      5.115509
  C      -7.908534      8.198186      4.421090
  C      -9.060652      8.546389      5.119988
  C      -9.101120      8.455597      6.514986
  C      -7.969250      8.004510      7.193586
  Br     -7.992193      7.914583      9.100913
  C      -6.813804      7.629660      6.515255
  C      -6.148636      2.606879      5.499740
  N      -7.172440      2.694560      6.286417
  C      -8.358978      3.097459      5.625301
  O      -8.611502      2.807185      4.456516
  C      -9.266312      3.935724      6.456155
  C      -9.124813      4.031950      7.848568
  C      -9.992095      4.841401      8.579783
  C     -10.986740      5.578865      7.934791
  C     -11.107647      5.482109      6.546486
  Br    -12.441274      6.516934      5.657413
  C     -10.272316      4.662433      5.799025
  H      -1.294349     -0.463125      4.644071
  H      -4.197579     -2.833161      2.122745
  H      -3.744963     -5.194985      2.801431
  H      -2.962700     -5.703338      5.107305
  H      -3.069238     -1.508371      6.075195
  H      -4.437980      5.220859      3.532940
  H      -7.864152      8.271954      3.334382
  H      -9.945575      8.891363      4.583985
  H     -10.001669      8.731557      7.062802
  H      -5.936628      7.278454      7.054917
  H      -6.233327      2.872431      4.436087
  H      -8.341186      3.461837      8.345086
  H      -9.892091      4.913933      9.663210
  H     -11.655435      6.226097      8.501750
  H     -10.372147      4.580928      4.717360
  N      -3.909199      2.902358      3.033529
  N      -4.673287      2.141009      2.094527
  H      -5.633078      2.519567      2.040029
  H      -4.744639      1.062809      2.379119
  H      -4.261382      2.231506      1.153747
76
Coordinates from ORCA-job orca E -13839.430782900026
  N      -1.570835      1.639676      4.910817
  Mo     -3.356535      2.751374      4.742123
  N      -4.912090      2.245489      5.903865
  C      -4.741484      1.849182      7.307976
  C      -3.258103      1.732541      7.637695
  N      -2.498233      2.829714      6.992609
  C      -1.023950      2.620342      7.069225
  C      -0.458067      1.957201      5.779894
  C      -2.870581      4.176222      7.503049
  C      -2.622996      5.189921      6.403466
  N      -3.243246      4.702347      5.157514
  H       0.218150      2.657895      5.270571
  H       0.109308      1.043970      6.013305
  H      -0.551321      3.600112      7.200940
  H      -0.783995      2.021406      7.961010
  H      -3.053288      6.164547      6.669282
  H      -1.546542      5.332534      6.217160
  H      -3.939004      4.172896      7.750337
  H      -2.312219      4.421639      8.421754
  H      -5.244038      0.886464      7.489979
  H      -5.251919      2.586695      7.947354
  H      -2.852754      0.788386      7.245744
  H      -3.108301      1.728349      8.731740
  C      -1.947655      0.420859      4.576168
  N      -3.206289      0.422182      4.141679
  C      -3.903725     -0.631297      3.630395
  O      -4.833305     -0.403174      2.817629
  C      -3.606385     -2.023802      4.048949
  C      -3.821119     -3.071819      3.140631
  C      -3.558570     -4.384159      3.524687
  C      -3.105729     -4.672176      4.815623
  C      -2.918922     -3.623929      5.717801
  Br     -2.332943     -3.996218      7.490564
  C      -3.158295     -2.302933      5.350190
  C      -4.140244      5.547346      4.534332
  N      -4.635003      6.591128      5.104510
  C      -5.579513      7.318984      4.347610
  O      -5.431969      7.573610      3.155947
  C      -6.777901      7.741498      5.127479
  C      -7.900377      8.224350      4.437297
  C      -9.047315      8.582191      5.139698
  C      -9.087103      8.483633      6.534230
  C      -7.959976      8.014838      7.208638
  Br     -7.982088      7.913242      9.115386
  C      -6.809731      7.630752      6.526614
  C      -6.164896      2.598307      5.494034
  N      -7.186894      2.689054      6.282872
  C      -8.374330      3.091695      5.623087
  O      -8.629998      2.797010      4.456227
  C      -9.273414      3.943316      6.449507
  C      -9.131670      4.045175      7.841479
  C      -9.993161      4.864725      8.568281
  C     -10.982400      5.606003      7.919285
  C     -11.103704      5.503188      6.531537
  Br    -12.432893      6.539284      5.637380
  C     -10.273485      4.674384      5.788236
  H      -1.281018     -0.452075      4.633555
  H      -4.185515     -2.843072      2.139397
  H      -3.709937     -5.200590      2.817606
  H      -2.908793     -5.700210      5.118964
  H      -3.041506     -1.505228      6.082854
  H      -4.454825      5.214213      3.535447
  H      -7.856623      8.303518      3.350949
  H      -9.928636      8.941021      4.606896
  H      -9.983608      8.767268      7.084779
  H      -5.936132      7.265880      7.063036
  H      -6.251273      2.863428      4.430453
  H      -8.352811      3.471121      8.341010
  H      -9.893439      4.941410      9.651467
  H     -11.646694      6.260491      8.483062
  H     -10.374619      4.587367      4.707129
  N      -3.934198      2.895208      3.029314
  N      -4.693174      2.122755      2.093108
  H      -5.653925      2.497820      2.033165
  H      -4.759837      1.047304      2.385431
  H      -4.278656      2.208774      1.153092
76
Coordinates from ORCA-job orca E -13839.431052908098
  N      -1.569339      1.652081      4.902553
  Mo     -3.369421      2.740809      4.737764
  N      -4.932266      2.238608      5.891093
  C      -4.768715      1.839574      7.295261
  C      -3.288051      1.715640      7.632935
  N      -2.517509      2.809672      6.994864
  C      -1.044440      2.589052      7.083770
  C      -0.463025      1.987499      5.772083
  C      -2.888384      4.158181      7.502153
  C      -2.628774      5.171594      6.404021
  N      -3.250644      4.691154      5.155426
  H       0.180398      2.727850      5.276257
  H       0.142748      1.091550      5.975575
  H      -0.566952      3.557114      7.274893
  H      -0.824652      1.942196      7.946062
  H      -3.050374      6.149985      6.669764
  H      -1.550164      5.303763      6.221784
  H      -3.958862      4.159602      7.740975
  H      -2.336197      4.401609      8.425107
  H      -5.276556      0.878981      7.474022
  H      -5.278908      2.578427      7.933346
  H      -2.884301      0.770291      7.242505
  H      -3.145598      1.708496      8.727975
  C      -1.937321      0.429205      4.572815
  N      -3.199221      0.421129      4.143621
  C      -3.891717     -0.637255      3.633643
  O      -4.826008     -0.415633      2.825428
  C      -3.584159     -2.027617      4.052782
  C      -3.796504     -3.077600      3.146089
  C      -3.525553     -4.388229      3.530184
  C      -3.066540     -4.672836      4.819702
  C      -2.882055     -3.622862      5.720281
  Br     -2.287951     -3.990599      7.491269
  C      -3.129842     -2.303486      5.352462
  C      -4.142925      5.540728      4.531661
  N      -4.630617      6.589881      5.098540
  C      -5.574398      7.317212      4.340114
  O      -5.428825      7.565525      3.146888
  C      -6.771625      7.743411      5.119870
  C      -7.897097      8.218938      4.429495
  C      -9.043112      8.578484      5.132699
  C      -9.078764      8.489225      6.528004
  C      -7.948269      8.028795      7.202492
  Br     -7.964184      7.941646      9.110041
  C      -6.799202      7.642596      6.519868
  C      -6.182312      2.600346      5.479667
  N      -7.203326      2.699062      6.268321
  C      -8.386484      3.120011      5.612786
  O      -8.649106      2.832469      4.445566
  C      -9.281269      3.964068      6.451445
  C      -9.132310      4.051500      7.843609
  C      -9.986834      4.867267      8.582758
  C     -10.975456      5.619652      7.945880
  C     -11.104446      5.530719      6.557809
  Br    -12.428279      6.587186      5.679867
  C     -10.282120      4.704982      5.802478
  H      -1.264231     -0.438914      4.628318
  H      -4.165902     -2.851664      2.146074
  H      -3.675210     -5.206031      2.824323
  H      -2.862968     -5.699522      5.123213
  H      -3.014835     -1.504836      6.084158
  H      -4.458853      5.207983      3.533098
  H      -7.856431      8.290685      3.342502
  H      -9.926915      8.931276      4.599925
  H      -9.974474      8.774187      7.079113
  H      -5.922936      7.284208      7.056260
  H      -6.264730      2.871025      4.417266
  H      -8.352594      3.470474      8.333574
  H      -9.880441      4.934136      9.665861
  H     -11.632796      6.272944      8.519126
  H     -10.387060      4.631204      4.720756
  N      -3.947606      2.891092      3.024816
  N      -4.701436      2.109871      2.089002
  H      -5.662210      2.483314      2.022196
  H      -4.766612      1.038845      2.387534
  H      -4.282212      2.190623      1.150663
76
Coordinates from ORCA-job orca E -13839.431279961980
  N      -1.567814      1.665191      4.895552
  Mo     -3.381531      2.730924      4.733065
  N      -4.952027      2.231202      5.876995
  C      -4.795838      1.828167      7.280962
  C      -3.317961      1.697534      7.626979
  N      -2.537457      2.789361      6.997075
  C      -1.065709      2.558238      7.097942
  C      -0.469128      2.018225      5.767014
  C      -2.907785      4.139131      7.502579
  C      -2.636408      5.153248      6.406961
  N      -3.258352      4.680302      5.154896
  H       0.141402      2.795803      5.286403
  H       0.173478      1.141759      5.942323
  H      -0.585178      3.512146      7.346705
  H      -0.864784      1.866366      7.928537
  H      -3.050160      6.134828      6.673041
  H      -1.555718      5.275831      6.229654
  H      -3.980291      4.144314      7.732702
  H      -2.362187      4.380104      8.430093
  H      -5.308451      0.869273      7.455385
  H      -5.306465      2.567448      7.918262
  H      -2.915152      0.751561      7.237363
  H      -3.183047      1.686747      8.722982
  C      -1.926433      0.438275      4.570206
  N      -3.191009      0.420691      4.145317
  C      -3.878102     -0.642326      3.635575
  O      -4.815887     -0.426669      2.830725
  C      -3.562017     -2.030605      4.056146
  C      -3.771361     -3.082619      3.151016
  C      -3.493578     -4.391607      3.535867
  C      -3.030567     -4.672797      4.824708
  C      -2.848987     -3.621020      5.723698
  Br     -2.249652     -3.984174      7.493850
  C      -3.103677     -2.303217      5.355005
  C      -4.145076      5.534383      4.529105
  N      -4.626473      6.589185      5.091424
  C      -5.566681      7.316676      4.328555
  O      -5.419893      7.557298      3.133919
  C      -6.765078      7.747045      5.104327
  C      -7.891201      8.215452      4.410157
  C      -9.038189      8.577823      5.110504
  C      -9.073971      8.498629      6.506435
  C      -7.942434      8.046278      7.184592
  Br     -7.958016      7.974500      9.092805
  C      -6.792723      7.656891      6.505067
  C      -6.198859      2.603361      5.464362
  N      -7.218920      2.709169      6.252859
  C      -8.396107      3.154467      5.603137
  O      -8.664481      2.882879      4.433259
  C      -9.287490      3.984239      6.459380
  C      -9.134821      4.043649      7.852585
  C      -9.982592      4.850017      8.609552
  C     -10.966877      5.621828      7.989626
  C     -11.099844      5.560580      6.600370
  Br    -12.410917      6.651134      5.745448
  C     -10.285706      4.743161      5.827415
  H      -1.246795     -0.424849      4.624545
  H      -4.144048     -2.859498      2.151619
  H      -3.641066     -5.210837      2.831206
  H      -2.821567     -5.698177      5.128931
  H      -2.991030     -1.503568      6.085720
  H      -4.459235      5.202925      3.529597
  H      -7.850247      8.279240      3.322669
  H      -9.922690      8.924691      4.574959
  H      -9.970401      8.785642      7.055236
  H      -5.915618      7.304826      7.044210
  H      -6.276567      2.882718      4.403971
  H      -8.356668      3.449699      8.329267
  H      -9.872157      4.896574      9.693194
  H     -11.616952      6.270029      8.576766
  H     -10.391222      4.693746      4.744369
  N      -3.959209      2.887766      3.019677
  N      -4.707113      2.097700      2.083856
  H      -5.667928      2.469206      2.009678
  H      -4.770884      1.031263      2.388681
  H      -4.282690      2.173178      1.147485
76
Coordinates from ORCA-job orca E -13839.431318229406
  N      -1.576129      1.660616      4.890969
  Mo     -3.385372      2.734314      4.731085
  N      -4.958470      2.249194      5.875852
  C      -4.804121      1.845089      7.280024
  C      -3.327206      1.705535      7.626025
  N      -2.539673      2.791488      6.994304
  C      -1.068483      2.551867      7.093305
  C      -0.476133      2.010414      5.762099
  C      -2.899998      4.144322      7.495999
  C      -2.617225      5.152396      6.398645
  N      -3.241848      4.682975      5.147616
  H       0.136819      2.784958      5.280297
  H       0.162721      1.131444      5.937121
  H      -0.582066      3.502204      7.343395
  H      -0.871288      1.856893      7.922349
  H      -3.022571      6.138540      6.661517
  H      -1.535143      5.264773      6.222881
  H      -3.972679      4.159420      7.724444
  H      -2.353182      4.382960      8.423257
  H      -5.323175      0.889744      7.454685
  H      -5.309864      2.587653      7.917321
  H      -2.929841      0.756340      7.238397
  H      -3.193264      1.695999      8.722206
  C      -1.938151      0.434420      4.569470
  N      -3.201574      0.416411      4.146694
  C      -3.886448     -0.649534      3.639355
  O      -4.824370     -0.439762      2.833532
  C      -3.562930     -2.035739      4.060843
  C      -3.772098     -3.090126      3.158337
  C      -3.487588     -4.397377      3.543957
  C      -3.017472     -4.674682      4.831102
  C      -2.835664     -3.620609      5.727446
  Br     -2.226278     -3.978481      7.495298
  C      -3.097190     -2.304402      5.357854
  C      -4.116363      5.546706      4.519949
  N      -4.588636      6.604410      5.083431
  C      -5.521368      7.341437      4.320457
  O      -5.363451      7.595748      3.130243
  C      -6.723557      7.769158      5.092010
  C      -7.841679      8.251047      4.394288
  C      -8.993791      8.607360      5.089283
  C      -9.042466      8.508997      6.483588
  C      -7.918872      8.042788      7.165597
  Br     -7.953728      7.941182      9.072271
  C      -6.763945      7.659863      6.491187
  C      -6.204906      2.629935      5.467378
  N      -7.222088      2.734832      6.258988
  C      -8.405576      3.169239      5.614126
  O      -8.670952      2.900955      4.442842
  C      -9.309981      3.978826      6.476010
  C      -9.158623      4.033142      7.869651
  C     -10.025957      4.813822      8.631742
  C     -11.030339      5.563754      8.017000
  C     -11.160469      5.509911      6.627026
  Br    -12.504399      6.565622      5.779502
  C     -10.325035      4.719037      5.848942
  H      -1.261042     -0.430474      4.626452
  H      -4.150195     -2.870029      2.160265
  H      -3.635249     -5.218305      2.841296
  H      -2.803054     -5.698715      5.136096
  H      -2.983830     -1.503020      6.086886
  H      -4.435778      5.216571      3.521620
  H      -7.790905      8.329281      3.308156
  H      -9.872200      8.964829      4.550520
  H      -9.943167      8.790845      7.028264
  H      -5.893212      7.296369      7.033092
  H      -6.285516      2.907828      4.406462
  H      -8.367970      3.453304      8.343113
  H      -9.917897      4.854406      9.716150
  H     -11.700233      6.187313      8.608891
  H     -10.430330      4.672741      4.765659
  N      -3.964156      2.892290      3.017859
  N      -4.716589      2.108649      2.080318
  H      -5.676095      2.484389      2.008806
  H      -4.784085      1.040797      2.379113
  H      -4.292624      2.186453      1.143895
76
Coordinates from ORCA-job orca E -13839.431414543154
  N      -1.574432      1.667171      4.889789
  Mo     -3.387345      2.734491      4.728226
  N      -4.967562      2.259834      5.867240
  C      -4.820457      1.853736      7.271812
  C      -3.346362      1.705657      7.624850
  N      -2.548625      2.786217      6.996430
  C      -1.079294      2.535289      7.102635
  C      -0.479322      2.023732      5.764069
  C      -2.903191      4.142112      7.494216
  C      -2.607327      5.147122      6.397127
  N      -3.231951      4.682248      5.144055
  H       0.118807      2.815239      5.291152
  H       0.175671      1.154182      5.926815
  H      -0.588130      3.475086      7.382364
  H      -0.895137      1.816941      7.914296
  H      -3.004303      6.137274      6.657596
  H      -1.523418      5.249072      6.225900
  H      -3.977251      4.164706      7.715839
  H      -2.360416      4.378428      8.424479
  H      -5.345930      0.901472      7.444101
  H      -5.324696      2.598889      7.907257
  H      -2.952559      0.753851      7.240237
  H      -3.218530      1.695946      8.721783
  C      -1.934860      0.439107      4.572992
  N      -3.199454      0.418325      4.151546
  C      -3.883266     -0.648396      3.643256
  O      -4.821468     -0.438812      2.838233
  C      -3.558706     -2.034526      4.064685
  C      -3.771632     -3.089089      3.163207
  C      -3.486610     -4.396427      3.548099
  C      -3.011914     -4.673724      4.833568
  C      -2.825831     -3.619468      5.728792
  Br     -2.209434     -3.977211      7.494245
  C      -3.087942     -2.303194      5.359830
  C      -4.097607      5.551587      4.511525
  N      -4.564417      6.614401      5.070081
  C      -5.491358      7.353087      4.301524
  O      -5.324756      7.608826      3.112885
  C      -6.701220      7.775828      5.063880
  C      -7.816117      8.252476      4.357505
  C      -8.976121      8.600906      5.043429
  C      -9.035654      8.500449      6.437118
  C      -7.915064      8.039907      7.127891
  Br     -7.965287      7.935139      9.034085
  C      -6.752477      7.664543      6.462577
  C      -6.210445      2.652067      5.458161
  N      -7.227333      2.760321      6.249529
  C      -8.406022      3.215910      5.610531
  O      -8.668459      2.977610      4.431977
  C      -9.317844      3.993228      6.493855
  C      -9.173928      4.000006      7.889302
  C     -10.050069      4.748235      8.673509
  C     -11.055296      5.513924      8.080015
  C     -11.176415      5.509781      6.688066
  Br    -12.517181      6.592511      5.870129
  C     -10.333152      4.750186      5.887526
  H      -1.257340     -0.425306      4.633118
  H      -4.153239     -2.869022      2.166479
  H      -3.637437     -5.217437      2.846196
  H      -2.796952     -5.697786      5.138073
  H      -2.970461     -1.501729      6.088029
  H      -4.415461      5.221491      3.512698
  H      -7.756767      8.332239      3.271911
  H      -9.852158      8.954010      4.497870
  H      -9.942578      8.775897      6.974670
  H      -5.884235      7.305107      7.011128
  H      -6.286656      2.938342      4.399158
  H      -8.382608      3.408300      8.346655
  H      -9.948100      4.751167      9.759244
  H     -11.733113      6.111100      8.689957
  H     -10.431282      4.742654      4.802602
  N      -3.965282      2.894086      3.014442
  N      -4.716175      2.104858      2.078861
  H      -5.675227      2.480763      2.003296
  H      -4.784312      1.040325      2.382759
  H      -4.289778      2.177281      1.143132
76
Coordinates from ORCA-job orca E -13839.431487994327
  N      -1.574693      1.672457      4.888475
  Mo     -3.387856      2.741437      4.729817
  N      -4.972986      2.283571      5.867975
  C      -4.830587      1.877818      7.273493
  C      -3.358604      1.718532      7.629606
  N      -2.550242      2.790198      6.999246
  C      -1.083277      2.525016      7.107596
  C      -0.481176      2.030086      5.764506
  C      -2.894187      4.150868      7.490871
  C      -2.583653      5.149359      6.391968
  N      -3.210580      4.687860      5.138427
  H       0.110249      2.829644      5.296758
  H       0.180559      1.164452      5.920563
  H      -0.583655      3.454082      7.407489
  H      -0.910226      1.790174      7.906956
  H      -2.970198      6.144622      6.648804
  H      -1.498186      5.238803      6.223707
  H      -3.969130      4.184669      7.707039
  H      -2.353507      4.385371      8.422913
  H      -5.363646      0.929937      7.446409
  H      -5.330254      2.627909      7.906637
  H      -2.972164      0.762054      7.249013
  H      -3.233540      1.711270      8.726888
  C      -1.937406      0.443674      4.576129
  N      -3.204014      0.422596      4.158566
  C      -3.889576     -0.643664      3.651080
  O      -4.830091     -0.431892      2.849603
  C      -3.564388     -2.030869      4.069000
  C      -3.781470     -3.083248      3.166006
  C      -3.496738     -4.391751      3.547081
  C      -3.018370     -4.672461      4.830429
  C      -2.828299     -3.620432      5.727415
  Br     -2.207365     -3.982878      7.490332
  C      -3.090065     -2.302998      5.362193
  C      -4.064387      5.565007      4.499685
  N      -4.523458      6.633536      5.053259
  C      -5.445056      7.375675      4.281736
  O      -5.263720      7.647615      3.099137
  C      -6.667582      7.781496      5.033468
  C      -7.779754      8.249014      4.316867
  C      -8.953067      8.575672      4.990935
  C      -9.028473      8.463712      6.382853
  C      -7.910289      8.013128      7.084212
  Br     -7.982683      7.892328      8.988758
  C      -6.734497      7.658931      6.430620
  C      -6.213505      2.682411      5.457689
  N      -7.230592      2.790995      6.248837
  C      -8.406230      3.260207      5.613434
  O      -8.661486      3.054501      4.427002
  C      -9.329061      4.003308      6.514060
  C      -9.197224      3.961959      7.910068
  C     -10.087374      4.673262      8.712491
  C     -11.094163      5.451241      8.137867
  C     -11.200959      5.498325      6.745353
  Br    -12.541681      6.600833      5.953958
  C     -10.344867      4.773936      5.926045
  H      -1.262228     -0.422324      4.639439
  H      -4.166003     -2.860591      2.170987
  H      -3.650683     -5.211020      2.843808
  H      -2.803969     -5.697495      5.132046
  H      -2.969130     -1.503328      6.091840
  H      -4.383489      5.233586      3.501666
  H      -7.708069      8.337898      3.232720
  H      -9.827052      8.921217      4.437222
  H      -9.946051      8.721527      6.910972
  H      -5.868406      7.306800      6.987301
  H      -6.286238      2.974556      4.400039
  H      -8.404903      3.360857      8.353232
  H      -9.995669      4.637075      9.798611
  H     -11.784790      6.017573      8.762768
  H     -10.432998      4.804717      4.840658
  N      -3.970564      2.900122      3.017431
  N      -4.724090      2.106370      2.087136
  H      -5.683076      2.482658      2.012561
  H      -4.791438      1.044069      2.394294
  H      -4.299988      2.174924      1.150042
76
Coordinates from ORCA-job orca E -13839.431558362576
  N      -1.578528      1.678300      4.883935
  Mo     -3.392184      2.749577      4.733261
  N      -4.980317      2.310354      5.873741
  C      -4.840073      1.905041      7.279970
  C      -3.369375      1.733845      7.635767
  N      -2.551254      2.795689      7.001114
  C      -1.086685      2.516272      7.108225
  C      -0.484919      2.035780      5.760331
  C      -2.882545      4.161565      7.486141
  C      -2.557260      5.152276      6.384586
  N      -3.187960      4.693864      5.131454
  H       0.101107      2.841614      5.296640
  H       0.181608      1.172734      5.910179
  H      -0.578048      3.434706      7.425507
  H      -0.922720      1.766888      7.895955
  H      -2.932317      6.152982      6.637474
  H      -1.470513      5.228240      6.218212
  H      -3.957989      4.207866      7.697628
  H      -2.342882      4.394331      8.419305
  H      -5.380644      0.961801      7.454587
  H      -5.333593      2.660288      7.911709
  H      -2.992106      0.772378      7.258446
  H      -3.244343      1.729474      8.733078
  C      -1.943805      0.448853      4.576647
  N      -3.212958      0.426712      4.165506
  C      -3.899728     -0.640039      3.660088
  O      -4.845634     -0.427832      2.865281
  C      -3.570783     -2.027571      4.074096
  C      -3.792654     -3.078527      3.170667
  C      -3.505063     -4.387529      3.547838
  C      -3.019078     -4.670147      4.827879
  C      -2.824124     -3.619540      5.725490
  Br     -2.192852     -3.984723      7.484166
  C      -3.088606     -2.301561      5.364037
  C      -4.028796      5.580267      4.486707
  N      -4.475453      6.656091      5.035290
  C      -5.390285      7.405777      4.263364
  O      -5.192529      7.700002      3.089132
  C      -6.625980      7.790525      5.004970
  C      -7.734948      8.251701      4.279465
  C      -8.921859      8.552372      4.942035
  C      -9.014074      8.421328      6.331171
  C      -7.898551      7.978510      7.041827
  Br     -7.994547      7.830354      8.943326
  C      -6.709268      7.649761      6.399548
  C      -6.219451      2.713090      5.463202
  N      -7.236811      2.819778      6.254579
  C      -8.410107      3.298509      5.620829
  O      -8.655134      3.125848      4.426836
  C      -9.346072      4.008356      6.534259
  C      -9.231311      3.919267      7.929556
  C     -10.136467      4.595868      8.744963
  C     -11.140854      5.387944      8.185444
  C     -11.229493      5.484287      6.794024
  Br    -12.565272      6.607898      6.023884
  C     -10.359135      4.793577      5.960971
  H      -1.270709     -0.418576      4.642364
  H      -4.183252     -2.854440      2.178337
  H      -3.662722     -5.205692      2.844094
  H      -2.802657     -5.695630      5.126507
  H      -2.963312     -1.502998      6.094248
  H      -4.349716      5.248606      3.489364
  H      -7.650306      8.355336      3.197561
  H      -9.793412      8.892682      4.381209
  H      -9.942562      8.657889      6.850131
  H      -5.845739      7.302675      6.963439
  H      -6.290035      3.010678      4.407054
  H      -8.440293      3.308360      8.361410
  H     -10.058483      4.521406      9.830275
  H     -11.844139      5.926222      8.820996
  H     -10.433606      4.862050      4.876281
  N      -3.984140      2.906416      3.023700
  N      -4.742993      2.107888      2.101205
  H      -5.702323      2.484165      2.030748
  H      -4.808209      1.047501      2.411521
  H      -4.324431      2.172941      1.161339
76
Coordinates from ORCA-job orca E -13839.431627572405
  N      -1.584027      1.684652      4.879648
  Mo     -3.399401      2.755847      4.737778
  N      -4.989994      2.332930      5.880401
  C      -4.851134      1.926987      7.286924
  C      -3.381527      1.744954      7.641880
  N      -2.554852      2.798242      7.003868
  C      -1.092478      2.506182      7.109609
  C      -0.490607      2.043229      5.756171
  C      -2.874926      4.168581      7.483369
  C      -2.536355      5.152651      6.379755
  N      -3.170142      4.697598      5.126636
  H       0.087884      2.857176      5.297267
  H       0.182802      1.184154      5.898154
  H      -0.576321      3.413991      7.445310
  H      -0.936906      1.741592      7.884216
  H      -2.900786      6.158151      6.629253
  H      -1.448527      5.216237      6.215394
  H      -3.950766      4.225911      7.690322
  H      -2.336432      4.399528      8.417718
  H      -5.398439      0.987900      7.462634
  H      -5.338839      2.686351      7.918179
  H      -3.012671      0.779359      7.266788
  H      -3.256203      1.742458      8.739180
  C      -1.950535      0.454439      4.576884
  N      -3.222231      0.430200      4.172611
  C      -3.909103     -0.637877      3.669373
  O      -4.859863     -0.426838      2.880302
  C      -3.573824     -2.025411      4.078507
  C      -3.797818     -3.074655      3.173628
  C      -3.505074     -4.383899      3.545940
  C      -3.011762     -4.668534      4.822704
  C      -2.814664     -3.619716      5.721936
  Br     -2.173626     -3.987897      7.476445
  C      -3.084197     -2.301436      5.365229
  C      -3.997265      5.593064      4.475029
  N      -4.431023      6.676564      5.017699
  C      -5.337193      7.434617      4.244046
  O      -5.122658      7.747850      3.078052
  C      -6.585329      7.801963      4.973912
  C      -7.689272      8.259510      4.238624
  C      -8.888566      8.538698      4.888508
  C      -8.998214      8.390056      6.274546
  C      -7.887099      7.952427      6.995366
  Br     -8.007425      7.778979      8.893239
  C      -6.685601      7.644774      6.365626
  C      -6.227930      2.740240      5.471007
  N      -7.245084      2.844416      6.263288
  C      -8.416126      3.333903      5.632536
  O      -8.652447      3.193153      4.432488
  C      -9.363645      4.011669      6.558117
  C      -9.264940      3.875325      7.950839
  C     -10.182354      4.520174      8.778120
  C     -11.182468      5.328574      8.234436
  C     -11.254608      5.472762      6.846092
  Br    -12.583543      6.619706      6.098502
  C     -10.372607      4.813177      6.000336
  H      -1.278331     -0.413575      4.643814
  H      -4.194257     -2.849064      2.183960
  H      -3.664421     -5.200672      2.840958
  H      -2.791434     -5.694260      5.117615
  H      -2.956889     -1.504456      6.096825
  H      -4.318932      5.261119      3.478057
  H      -7.591200      8.376554      3.159218
  H      -9.756274      8.875972      4.319855
  H      -9.936616      8.608851      6.783391
  H      -5.825977      7.300803      6.937414
  H      -6.297156      3.044537      4.416816
  H      -8.476492      3.253007      8.370852
  H     -10.117117      4.408241      9.861098
  H     -11.895386      5.842139      8.879652
  H     -10.434178      4.919000      4.917837
  N      -4.000441      2.912164      3.031017
  N      -4.763820      2.109470      2.114928
  H      -5.723682      2.485175      2.048638
  H      -4.826476      1.050432      2.427109
  H      -4.350444      2.172474      1.172624
76
Coordinates from ORCA-job orca E -13839.431669320811
  N      -1.589989      1.687393      4.875592
  Mo     -3.406417      2.758045      4.744586
  N      -4.994316      2.339221      5.893154
  C      -4.851389      1.933273      7.299222
  C      -3.380430      1.749654      7.648330
  N      -2.555418      2.801210      7.005222
  C      -1.092778      2.509673      7.105081
  C      -0.494300      2.042830      5.751215
  C      -2.872395      4.172886      7.483134
  C      -2.532626      5.154808      6.377880
  N      -3.167751      4.698264      5.125751
  H       0.087873      2.853496      5.291404
  H       0.174490      1.180476      5.894752
  H      -0.575798      3.418779      7.436066
  H      -0.933203      1.747925      7.881721
  H      -2.895763      6.161126      6.625863
  H      -1.444922      5.216593      6.212558
  H      -3.948023      4.232672      7.690353
  H      -2.332730      4.403991      8.416783
  H      -5.398960      0.994777      7.476990
  H      -5.336267      2.693359      7.931782
  H      -3.015009      0.783092      7.272269
  H      -3.250177      1.748567      8.745026
  C      -1.956077      0.456626      4.573643
  N      -3.229636      0.429129      4.175124
  C      -3.914417     -0.640585      3.672301
  O      -4.868053     -0.431169      2.886256
  C      -3.572458     -2.027769      4.077005
  C      -3.794420     -3.075506      3.169916
  C      -3.495297     -4.384520      3.537996
  C      -2.997606     -4.670414      4.812760
  C      -2.802712     -3.623185      5.714333
  Br     -2.156020     -3.993488      7.466321
  C      -3.078561     -2.305066      5.361871
  C      -3.990484      5.596809      4.470644
  N      -4.417627      6.683350      5.011042
  C      -5.320227      7.448227      4.240050
  O      -5.097032      7.776672      3.080163
  C      -6.573558      7.804616      4.966599
  C      -7.673973      8.268265      4.229900
  C      -8.877912      8.537122      4.875757
  C      -8.996076      8.371038      6.259109
  C      -7.887916      7.928681      6.981639
  Br     -8.020091      7.730071      8.876047
  C      -6.681735      7.631618      6.355788
  C      -6.233377      2.742756      5.485275
  N      -7.251194      2.842424      6.278238
  C      -8.422117      3.329462      5.643863
  O      -8.652963      3.195646      4.441995
  C      -9.371970      4.008321      6.566247
  C      -9.286699      3.861789      7.958874
  C     -10.203812      4.511614      8.782584
  C     -11.189550      5.335488      8.235835
  C     -11.250251      5.486729      6.847784
  Br    -12.563190      6.649288      6.095642
  C     -10.368469      4.823117      6.005249
  H      -1.281980     -0.410033      4.638871
  H      -4.194244     -2.848986      2.181820
  H      -3.652973     -5.200103      2.831272
  H      -2.772289     -5.696011      5.104335
  H      -2.952981     -1.509450      6.095261
  H      -4.312261      5.264235      3.473980
  H      -7.569511      8.398371      3.152591
  H      -9.742776      8.879530      4.305884
  H      -9.938376      8.580670      6.764591
  H      -5.824729      7.283624      6.929140
  H      -6.304305      3.048415      4.431787
  H      -8.507833      3.229170      8.381333
  H     -10.148783      4.392319      9.865350
  H     -11.899455      5.856267      8.878373
  H     -10.420331      4.935638      4.922932
  N      -4.016292      2.911200      3.040393
  N      -4.783649      2.105315      2.130218
  H      -5.746212      2.475748      2.073167
  H      -4.837979      1.045176      2.440053
  H      -4.379531      2.172186      1.184166
76
Coordinates from ORCA-job orca E -13839.431691301523
  N      -1.596256      1.691391      4.870991
  Mo     -3.418431      2.750526      4.746096
  N      -5.005615      2.324738      5.894664
  C      -4.859975      1.914087      7.298970
  C      -3.387764      1.734096      7.645447
  N      -2.567335      2.790635      7.004600
  C      -1.103040      2.506887      7.103561
  C      -0.502081      2.049388      5.747596
  C      -2.889673      4.160104      7.485962
  C      -2.552693      5.146295      6.383366
  N      -3.183585      4.689641      5.129354
  H       0.075787      2.864947      5.291135
  H       0.170988      1.189699      5.887462
  H      -0.592239      3.418779      7.436871
  H      -0.938862      1.743431      7.877242
  H      -2.920280      6.150662      6.632423
  H      -1.464932      5.212498      6.219888
  H      -3.965682      4.215225      7.692433
  H      -2.351298      4.390396      8.420444
  H      -5.404772      0.973504      7.474246
  H      -5.346255      2.670335      7.935121
  H      -3.019924      0.770167      7.265067
  H      -3.255533      1.729779      8.741867
  C      -1.955425      0.458982      4.567950
  N      -3.228835      0.423839      4.171045
  C      -3.904565     -0.650342      3.664642
  O      -4.861250     -0.447430      2.880998
  C      -3.555472     -2.034587      4.073122
  C      -3.773019     -3.086172      3.169340
  C      -3.465738     -4.392408      3.540583
  C      -2.963978     -4.671753      4.815234
  C      -2.773276     -3.620766      5.713335
  Br     -2.120243     -3.982377      7.464805
  C      -3.057452     -2.305321      5.357712
  C      -4.001729      5.590515      4.470238
  N      -4.424576      6.679443      5.008099
  C      -5.320165      7.451742      4.236055
  O      -5.091185      7.780625      3.077463
  C      -6.572416      7.815955      4.960493
  C      -7.664784      8.299190      4.224446
  C      -8.866658      8.579537      4.869366
  C      -8.990895      8.404024      6.251128
  C      -7.890567      7.941600      6.972909
  Br     -8.032194      7.726706      8.864625
  C      -6.686544      7.634023      6.348015
  C      -6.244770      2.730149      5.490339
  N      -7.262454      2.826335      6.284342
  C      -8.432467      3.317903      5.651371
  O      -8.665512      3.183942      4.450029
  C      -9.376858      4.003905      6.574134
  C      -9.297472      3.850760      7.966346
  C     -10.205474      4.513356      8.790136
  C     -11.175816      5.355327      8.243566
  C     -11.233454      5.509065      6.855915
  Br    -12.530103      6.690647      6.104732
  C     -10.360097      4.834635      6.013142
  H      -1.273729     -0.402096      4.628645
  H      -4.175700     -2.864711      2.181261
  H      -3.620054     -5.210920      2.836515
  H      -2.731828     -5.695115      5.109282
  H      -2.934675     -1.506698      6.088334
  H      -4.320771      5.257587      3.472905
  H      -7.555690      8.435926      3.148404
  H      -9.725233      8.937946      4.299819
  H      -9.931927      8.621547      6.755516
  H      -5.835572      7.271167      6.921074
  H      -6.317223      3.041328      4.438526
  H      -8.529800      3.204195      8.388407
  H     -10.154646      4.390356      9.872672
  H     -11.874066      5.891276      8.886087
  H     -10.408069      4.950925      4.931040
  N      -4.030298      2.905018      3.041837
  N      -4.797673      2.097651      2.132008
  H      -5.762687      2.462478      2.080924
  H      -4.845359      1.036373      2.438002
  H      -4.398374      2.170056      1.184381
76
Coordinates from ORCA-job orca E -13839.431703408816
  N      -1.601745      1.690248      4.871744
  Mo     -3.424352      2.748955      4.748295
  N      -5.011303      2.326353      5.898741
  C      -4.864183      1.916706      7.303229
  C      -3.391375      1.736604      7.647936
  N      -2.571393      2.792003      7.004834
  C      -1.106881      2.509128      7.103042
  C      -0.506780      2.048436      5.747314
  C      -2.892622      4.162381      7.484067
  C      -2.554039      5.146155      6.379821
  N      -3.185094      4.687630      5.126521
  H       0.072026      2.862462      5.289346
  H       0.165035      1.187974      5.888454
  H      -0.596325      3.422470      7.432509
  H      -0.940860      1.748636      7.879251
  H      -2.921084      6.151201      6.626857
  H      -1.466178      5.211649      6.216542
  H      -3.968674      4.218968      7.689826
  H      -2.354439      4.393647      8.418420
  H      -5.408866      0.976317      7.479893
  H      -5.349497      2.673577      7.939431
  H      -3.024744      0.772148      7.267845
  H      -3.257591      1.733299      8.744146
  C      -1.960193      0.457623      4.569736
  N      -3.233962      0.420874      4.174678
  C      -3.908011     -0.655388      3.670430
  O      -4.861966     -0.455879      2.882476
  C      -3.550730     -2.039231      4.073469
  C      -3.759882     -3.088171      3.164649
  C      -3.446236     -4.394244      3.531145
  C      -2.946390     -4.676194      4.805952
  C      -2.764293     -3.628033      5.709121
  Br     -2.114790     -3.993604      7.461077
  C      -3.054781     -2.312676      5.358303
  C      -4.001156      5.589765      4.465578
  N      -4.419270      6.681119      5.001390
  C      -5.315359      7.455119      4.232083
  O      -5.089003      7.783798      3.072976
  C      -6.565292      7.819398      4.960288
  C      -7.660190      8.302922      4.228226
  C      -8.860005      8.582260      4.877490
  C      -8.979516      8.405715      6.259576
  C      -7.876831      7.942415      6.977132
  Br     -8.011701      7.726025      8.869112
  C      -6.674859      7.635946      6.347938
  C      -6.250657      2.731717      5.495305
  N      -7.268423      2.827288      6.289484
  C      -8.439316      3.314950      5.654951
  O      -8.672213      3.176580      4.454153
  C      -9.382970      4.005791      6.574991
  C      -9.304096      3.858058      7.967808
  C     -10.212610      4.523595      8.788624
  C     -11.183397      5.362693      8.238343
  C     -11.240527      5.511018      6.850125
  Br    -12.538062      6.688388      6.093621
  C     -10.366179      4.834124      6.010315
  H      -1.277439     -0.402590      4.630486
  H      -4.161428     -2.864761      2.176539
  H      -3.594120     -5.210604      2.823213
  H      -2.709398     -5.699498      5.096325
  H      -2.939055     -1.516645      6.092793
  H      -4.322786      5.254463      3.469872
  H      -7.554846      8.440382      3.151903
  H      -9.720594      8.940911      4.311119
  H      -9.918727      8.623008      6.767403
  H      -5.822012      7.272644      6.917924
  H      -6.324315      3.041608      4.443290
  H      -8.536478      3.213241      8.392631
  H     -10.162316      4.404629      9.871678
  H     -11.882377      5.900718      8.878372
  H     -10.414286      4.945678      4.927728
  N      -4.039318      2.900886      3.044660
  N      -4.805497      2.091035      2.135967
  H      -5.772363      2.451389      2.088110
  H      -4.847767      1.028378      2.440150
  H      -4.409314      2.166968      1.187326
76
Coordinates from ORCA-job orca E -13839.431708890093
  N      -1.603279      1.689465      4.874372
  Mo     -3.426769      2.747434      4.750550
  N      -5.013223      2.323789      5.901361
  C      -4.864848      1.914269      7.305794
  C      -3.391651      1.735558      7.649852
  N      -2.572792      2.791518      7.006554
  C      -1.108113      2.509841      7.104972
  C      -0.508147      2.048371      5.749177
  C      -2.894987      4.161807      7.485412
  C      -2.556919      5.145497      6.380856
  N      -3.187629      4.686112      5.127516
  H       0.069820      2.862705      5.290696
  H       0.164454      1.188484      5.890040
  H      -0.598001      3.423978      7.432741
  H      -0.941039      1.750645      7.882257
  H      -2.924974      6.150255      6.627616
  H      -1.469121      5.212588      6.217731
  H      -3.971167      4.217810      7.690704
  H      -2.357412      4.393663      8.419963
  H      -5.408275      0.973213      7.482768
  H      -5.350488      2.670628      7.942357
  H      -3.024501      0.771394      7.269479
  H      -3.257550      1.731975      8.746041
  C      -1.961026      0.457219      4.570741
  N      -3.234820      0.421092      4.174429
  C      -3.908072     -0.655242      3.669966
  O      -4.864323     -0.455949      2.884455
  C      -3.549014     -2.039271      4.070709
  C      -3.756268     -3.087077      3.160186
  C      -3.440903     -4.393240      3.524890
  C      -2.941361     -4.676421      4.799539
  C      -2.761156     -3.629393      5.704411
  Br     -2.111867     -3.996700      7.456065
  C      -3.053292     -2.313917      5.355368
  C      -4.002303      5.588860      4.465271
  N      -4.418255      6.681546      4.999590
  C      -5.313102      7.456881      4.230605
  O      -5.086783      7.784847      3.071266
  C      -6.562587      7.822444      4.959036
  C      -7.657843      8.305515      4.227227
  C      -8.857287      8.585355      4.876930
  C      -8.976004      8.410274      6.259284
  C      -7.872926      7.947588      6.976632
  Br     -8.005656      7.735383      8.869286
  C      -6.671412      7.640328      6.346963
  C      -6.253275      2.727955      5.498672
  N      -7.270815      2.822659      6.293103
  C      -8.443104      3.306683      5.658644
  O      -8.678559      3.160340      4.459373
  C      -9.384634      4.003077      6.576821
  C      -9.302301      3.864075      7.970326
  C     -10.209822      4.533463      8.789100
  C     -11.182868      5.368040      8.235889
  C     -11.242717      5.508521      6.846971
  Br    -12.542321      6.680907      6.086295
  C     -10.369745      4.827153      6.009249
  H      -1.277931     -0.402774      4.630293
  H      -4.157725     -2.862673      2.172263
  H      -3.587223     -5.208713      2.815614
  H      -2.703090     -5.699831      5.088496
  H      -2.938629     -1.518699      6.090960
  H      -4.324709      5.252133      3.470276
  H      -7.553257      8.441911      3.150692
  H      -9.718171      8.943393      4.310637
  H      -9.914740      8.628727      6.767538
  H      -5.818283      7.277669      6.916889
  H      -6.328064      3.037002      4.446447
  H      -8.533191      3.222496      8.397288
  H     -10.157189      4.420840      9.872715
  H     -11.881964      5.908167      8.874135
  H     -10.420707      4.931979      4.926121
  N      -4.043975      2.899477      3.047696
  N      -4.808481      2.088708      2.138547
  H      -5.775786      2.447825      2.090416
  H      -4.850105      1.025216      2.442846
  H      -4.412019      2.165700      1.190131
76
Coordinates from ORCA-job orca E -13839.431713696100
  N      -1.606690      1.689459      4.876488
  Mo     -3.432830      2.743284      4.752998
  N      -5.018639      2.316389      5.903868
  C      -4.868499      1.905640      7.307731
  C      -3.394760      1.729590      7.651049
  N      -2.578096      2.787637      7.008537
  C      -1.112805      2.509095      7.107412
  C      -0.512086      2.049251      5.751373
  C      -2.902837      4.156992      7.488340
  C      -2.565919      5.141765      6.384567
  N      -3.195226      4.681644      5.130713
  H       0.064293      2.865204      5.293758
  H       0.162201      1.190497      5.891051
  H      -0.604740      3.424673      7.434301
  H      -0.943885      1.750659      7.885015
  H      -2.936240      6.145678      6.631409
  H      -1.478196      5.211751      6.222203
  H      -3.979237      4.211096      7.692983
  H      -2.366267      4.389040      8.423379
  H      -5.409620      0.963127      7.484034
  H      -5.355362      2.660163      7.945529
  H      -3.026016      0.766477      7.269438
  H      -3.260254      1.724839      8.747195
  C      -1.961462      0.457179      4.570081
  N      -3.235293      0.419344      4.173670
  C      -3.905475     -0.658397      3.668437
  O      -4.863743     -0.461184      2.884700
  C      -3.541518     -2.041896      4.066596
  C      -3.744867     -3.088789      3.154172
  C      -3.424947     -4.394452      3.516703
  C      -2.924801     -4.678103      4.791010
  C      -2.748526     -3.632040      5.697784
  Br     -2.098311     -4.000141      7.448913
  C      -3.045198     -2.317006      5.350916
  C      -4.007350      5.585578      4.466419
  N      -4.420289      6.680218      4.998584
  C      -5.312059      7.457984      4.228830
  O      -5.083823      7.785073      3.069583
  C      -6.560785      7.828173      4.956362
  C      -7.654188      8.314252      4.223801
  C      -8.852977      8.598450      4.872762
  C      -8.972810      8.425193      6.255253
  C      -7.871373      7.960035      6.973545
  Br     -8.004311      7.752838      8.866818
  C      -6.670729      7.647974      6.344522
  C      -6.259334      2.720141      5.502645
  N      -7.276138      2.814728      6.297803
  C      -8.449666      3.296572      5.664434
  O      -8.689500      3.141065      4.467244
  C      -9.386696      4.001195      6.581026
  C      -9.299885      3.871726      7.975153
  C     -10.203594      4.548318      8.792228
  C     -11.176717      5.381113      8.236474
  C     -11.240269      5.512885      6.846856
  Br    -12.538107      6.684724      6.082471
  C     -10.371858      4.823417      6.010922
  H      -1.275911     -0.400976      4.627257
  H      -4.146903     -2.864029      2.166563
  H      -3.568149     -5.209178      2.805931
  H      -2.683002     -5.701161      5.078272
  H      -2.933242     -1.522524      6.087759
  H      -4.329900      5.247388      3.471970
  H      -7.548874      8.449334      3.147165
  H      -9.712492      8.958498      4.305700
  H      -9.910975      8.647526      6.762941
  H      -5.818971      7.283424      6.915263
  H      -6.335404      3.029248      4.450461
  H      -8.530593      3.231652      8.404007
  H     -10.147747      4.442898      9.876386
  H     -11.873431      5.926128      8.873235
  H     -10.426356      4.920906      4.927284
  N      -4.053477      2.896382      3.051160
  N      -4.815727      2.083912      2.141640
  H      -5.784288      2.439793      2.094733
  H      -4.854349      1.019782      2.445190
  H      -4.420168      2.163430      1.193098
76
Coordinates from ORCA-job orca E -13839.431716115547
  N      -1.607919      1.689837      4.877392
  Mo     -3.435272      2.741397      4.753859
  N      -5.021057      2.313080      5.904330
  C      -4.870563      1.901275      7.307802
  C      -3.396748      1.726168      7.651247
  N      -2.580871      2.785390      7.009634
  C      -1.115234      2.508324      7.108952
  C      -0.513792      2.049457      5.752946
  C      -2.906959      4.154140      7.490225
  C      -2.570278      5.139726      6.387189
  N      -3.198544      4.679506      5.132820
  H       0.062481      2.866048      5.296299
  H       0.160763      1.190859      5.892140
  H      -0.608374      3.424573      7.435777
  H      -0.945723      1.750054      7.886570
  H      -2.941746      6.143221      6.634019
  H      -1.482533      5.211029      6.225549
  H      -3.983517      4.207255      7.694318
  H      -2.371044      4.385945      8.425691
  H      -5.410870      0.958131      7.483305
  H      -5.358163      2.654798      7.946231
  H      -3.027061      0.763629      7.269036
  H      -3.262455      1.720743      8.747412
  C      -1.961089      0.457401      4.569466
  N      -3.234955      0.418329      4.173180
  C      -3.903404     -0.660059      3.666898
  O      -4.862148     -0.463660      2.883558
  C      -3.537511     -2.043271      4.064282
  C      -3.739843     -3.089946      3.151381
  C      -3.418112     -4.395381      3.513123
  C      -2.917124     -4.679049      4.787094
  C      -2.741864     -3.633224      5.694347
  Br     -2.090502     -4.001420      7.445028
  C      -3.040384     -2.318401      5.348287
  C      -4.009353      5.584020      4.467564
  N      -4.421240      6.679500      4.998779
  C      -5.312066      7.457576      4.228308
  O      -5.082963      7.784087      3.069058
  C      -6.560663      7.829620      4.955086
  C      -7.653318      8.315958      4.221595
  C      -8.852092      8.602010      4.869737
  C      -8.972597      8.430568      6.252382
  C      -7.871819      7.965378      6.971688
  Br     -8.005235      7.761353      8.865306
  C      -6.671314      7.651165      6.343426
  C      -6.261799      2.717581      5.503802
  N      -7.278052      2.812928      6.299429
  C      -8.452026      3.294330      5.666912
  O      -8.693810      3.135801      4.470497
  C      -9.386845      4.002365      6.583100
  C      -9.297538      3.876970      7.977443
  C     -10.199403      4.556482      8.794135
  C     -11.172969      5.388325      8.237759
  C     -11.238728      5.516358      6.847869
  Br    -12.536643      6.687241      6.082320
  C     -10.372376      4.823701      6.012398
  H      -1.274223     -0.399737      4.625817
  H      -4.142495     -2.865186      2.164024
  H      -3.560519     -5.209916      2.801971
  H      -2.673897     -5.701936      5.073752
  H      -2.929206     -1.524118      6.085473
  H      -4.332207      5.245079      3.473487
  H      -7.547446      8.449861      3.144866
  H      -9.711051      8.962184      4.301915
  H      -9.910782      8.654298      6.759425
  H      -5.820164      7.286372      6.914947
  H      -6.338190      3.026608      4.451626
  H      -8.527849      3.237734      8.406837
  H     -10.141678      4.454161      9.878491
  H     -11.868564      5.935078      8.874236
  H     -10.428949      4.917885      4.928573
  N      -4.057758      2.895496      3.052547
  N      -4.819199      2.082182      2.142988
  H      -5.788588      2.435984      2.097410
  H      -4.855548      1.017947      2.445570
  H      -4.424688      2.163353      1.194167
76
Coordinates from ORCA-job orca E -13839.431723189231
  N      -1.612082      1.690672      4.881637
  Mo     -3.443609      2.734856      4.757018
  N      -5.029475      2.302311      5.905675
  C      -4.878380      1.887150      7.308004
  C      -3.404495      1.715199      7.652570
  N      -2.591002      2.778251      7.014237
  C      -1.124365      2.505970      7.115277
  C      -0.519884      2.049969      5.759674
  C      -2.921644      4.145029      7.496878
  C      -2.585245      5.133075      6.396140
  N      -3.209638      4.672353      5.139915
  H       0.056421      2.868312      5.306117
  H       0.155314      1.191787      5.898022
  H      -0.621359      3.424170      7.442434
  H      -0.953340      1.748163      7.892993
  H      -2.960513      6.135239      6.642684
  H      -1.497393      5.208646      6.237174
  H      -3.998776      4.194988      7.698752
  H      -2.388255      4.376340      8.433902
  H      -5.416142      0.941991      7.480697
  H      -5.368630      2.637527      7.948113
  H      -3.031454      0.754525      7.268852
  H      -3.271570      1.707781      8.748900
  C      -1.959889      0.457785      4.568914
  N      -3.233710      0.414758      4.172260
  C      -3.896624     -0.665634      3.662515
  O      -4.856577     -0.472002      2.880058
  C      -3.523680     -2.048050      4.056158
  C      -3.721529     -3.093181      3.140511
  C      -3.393310     -4.398039      3.498487
  C      -2.890133     -4.682776      4.771341
  C      -2.719369     -3.638598      5.681365
  Br     -2.065140     -4.008510      7.430612
  C      -3.024489     -2.324297      5.339140
  C      -4.015976      5.578555      4.471135
  N      -4.424317      6.677080      4.998806
  C      -5.312094      7.455665      4.225500
  O      -5.080272      7.779726      3.066094
  C      -6.560596      7.833044      4.949572
  C      -7.651755      8.317375      4.212557
  C      -8.850679      8.608803      4.857990
  C      -8.972595      8.445407      6.241450
  C      -7.873058      7.982814      6.964376
  Br     -8.007335      7.791380      8.859287
  C      -6.672759      7.662385      6.338748
  C      -6.270231      2.709903      5.507457
  N      -7.284537      2.808062      6.304801
  C      -8.459509      3.289532      5.675288
  O      -8.707689      3.122887      4.481214
  C      -9.386818      4.008191      6.590700
  C      -9.289279      3.894944      7.985552
  C     -10.184165      4.584399      8.801575
  C     -11.158618      5.414323      8.243953
  C     -11.232222      5.530642      6.853378
  Br    -12.530127      6.699459      6.085118
  C     -10.373183      4.827674      6.018891
  H      -1.269176     -0.396325      4.623217
  H      -4.125796     -2.867657      2.153992
  H      -3.532239     -5.211282      2.785171
  H      -2.641787     -5.705247      5.055081
  H      -2.916887     -1.531456      6.078406
  H      -4.339059      5.237592      3.477887
  H      -7.544605      8.445822      3.135290
  H      -9.708576      8.967152      4.287419
  H      -9.910992      8.673006      6.746369
  H      -5.822898      7.298873      6.913073
  H      -6.347281      3.019186      4.455477
  H      -8.518737      3.257487      8.416095
  H     -10.119944      4.491637      9.886435
  H     -11.849151      5.967826      8.880035
  H     -10.436531      4.912058      4.934628
  N      -4.073172      2.892533      3.057988
  N      -4.831206      2.076145      2.147862
  H      -5.803315      2.422872      2.105807
  H      -4.859579      1.011342      2.447015
  H      -4.439559      2.162979      1.198388
76
Coordinates from ORCA-job orca E -13839.431727276595
  N      -1.613741      1.690702      4.884451
  Mo     -3.447381      2.731457      4.758283
  N      -5.033636      2.297650      5.905477
  C      -4.882869      1.880583      7.307300
  C      -3.409120      1.710057      7.653081
  N      -2.596509      2.774989      7.016850
  C      -1.129495      2.505009      7.119150
  C      -0.522845      2.049767      5.764185
  C      -2.929459      4.140854      7.499973
  C      -2.592478      5.129863      6.400270
  N      -3.214396      4.668830      5.142865
  H       0.054231      2.868391      5.312103
  H       0.152079      1.191471      5.903085
  H      -0.628368      3.424085      7.446659
  H      -0.958042      1.747642      7.897212
  H      -2.969541      6.131461      6.646372
  H      -1.504497      5.207265      6.243083
  H      -4.006933      4.189505      7.700303
  H      -2.397697      4.372184      8.437927
  H      -5.419574      0.934482      7.478187
  H      -5.374630      2.629430      7.948025
  H      -3.034234      0.750318      7.268838
  H      -3.277483      1.701657      8.749574
  C      -1.959024      0.457687      4.569544
  N      -3.232638      0.413034      4.171800
  C      -3.892992     -0.668199      3.660280
  O      -4.853526     -0.475990      2.878274
  C      -3.516563     -2.050278      4.051899
  C      -3.711024     -3.094319      3.134288
  C      -3.379613     -4.398945      3.490188
  C      -2.876560     -4.684599      4.762874
  C      -2.709239     -3.641587      5.674874
  Br     -2.055323     -4.012870      7.423945
  C      -3.017615     -2.327494      5.334772
  C      -4.018366      5.575740      4.472114
  N      -4.425353      6.675646      4.998070
  C      -5.312441      7.453671      4.223387
  O      -5.080206      7.775950      3.063582
  C      -6.560748      7.832981      4.946738
  C      -7.652617      8.313520      4.208270
  C      -8.851399      8.606826      4.853133
  C      -8.972335      8.449415      6.237369
  C      -7.872058      7.990691      6.961638
  Br     -8.004848      7.807727      8.857469
  C      -6.671992      7.668090      6.336647
  C      -6.274166      2.707795      5.508449
  N      -7.287411      2.807712      6.306757
  C      -8.462562      3.290139      5.678728
  O      -8.713587      3.120976      4.485555
  C      -9.386313      4.013328      6.594121
  C      -9.284519      3.905540      7.989128
  C     -10.175943      4.599400      8.805187
  C     -11.151309      5.428141      8.247401
  C     -11.229275      5.538905      6.856613
  Br    -12.528494      6.705744      6.087685
  C     -10.373534      4.831726      6.022280
  H      -1.266976     -0.395324      4.623533
  H      -4.115172     -2.868138      2.147873
  H      -3.515902     -5.211286      2.775332
  H      -2.625700     -5.706907      5.044984
  H      -2.912838     -1.535694      6.075561
  H      -4.341407      5.234030      3.479161
  H      -7.546108      8.437670      3.130438
  H      -9.709907      8.962106      4.281546
  H      -9.910595      8.678442      6.741880
  H      -5.821669      7.307318      6.912031
  H      -6.351223      3.017328      4.456611
  H      -8.513398      3.268900      8.419862
  H     -10.108261      4.511017      9.890208
  H     -11.839078      5.984912      8.883601
  H     -10.440277      4.911800      4.937886
  N      -4.081780      2.891415      3.061054
  N      -4.837744      2.073346      2.150381
  H      -5.811054      2.416760      2.109215
  H      -4.862072      1.008244      2.447798
  H      -4.446894      2.162854      1.200835
76
Coordinates from ORCA-job orca E -13839.431735201755
  N      -1.616667      1.689700      4.890863
  Mo     -3.454548      2.724340      4.760804
  N      -5.041930      2.289623      5.904807
  C      -4.892421      1.868756      7.305787
  C      -3.419101      1.700769      7.654427
  N      -2.607804      2.768928      7.022412
  C      -1.140304      2.503059      7.127581
  C      -0.528709      2.048438      5.774346
  C      -2.945026      4.133416      7.505191
  C      -2.605820      5.123584      6.406995
  N      -3.222414      4.661828      5.147060
  H       0.050509      2.866935      5.324809
  H       0.145202      1.189734      5.915617
  H      -0.642540      3.423625      7.455967
  H      -0.968344      1.746790      7.906645
  H      -2.985880      6.124343      6.651797
  H      -1.517484      5.203686      6.253757
  H      -4.023237      4.180191      7.701951
  H      -2.416858      4.365475      8.445025
  H      -5.427340      0.920964      7.472879
  H      -5.387148      2.614823      7.947405
  H      -3.040732      0.742710      7.269457
  H      -3.290411      1.690558      8.751299
  C      -1.957670      0.456730      4.572187
  N      -3.230733      0.409976      4.171039
  C      -3.886892     -0.672654      3.656964
  O      -4.849290     -0.483496      2.876687
  C      -3.502719     -2.054102      4.043681
  C      -3.688997     -3.095464      3.121364
  C      -3.350512     -4.399576      3.472536
  C      -2.848416     -4.687508      4.745070
  C      -2.689303     -3.647321      5.661744
  Br     -2.036751     -4.021891      7.410618
  C      -3.004808     -2.333676      5.326429
  C      -4.021707      5.569971      4.472224
  N      -4.426664      6.672164      4.995161
  C      -5.312720      7.449049      4.217984
  O      -5.080283      7.767682      3.057279
  C      -6.560564      7.831405      4.940567
  C      -7.654942      8.302842      4.199886
  C      -8.853141      8.599150      4.844514
  C      -8.970774      8.454331      6.230416
  C      -7.868036      8.004595      6.956558
  Br     -7.996476      7.839064      8.854234
  C      -6.668598      7.678654      6.332052
  C      -6.281886      2.705246      5.510046
  N      -7.293093      2.808605      6.310270
  C      -8.468059      3.294261      5.684744
  O      -8.724025      3.121718      4.493060
  C      -9.385461      4.024947      6.600534
  C      -9.275941      3.926262      7.995688
  C     -10.160719      4.627998      8.812195
  C     -11.137655      5.455013      8.254537
  C     -11.223920      5.556048      6.863543
  Br    -12.526095      6.719368      6.094277
  C     -10.374265      4.841692      6.029113
  H      -1.264170     -0.395023      4.626384
  H      -4.092483     -2.867668      2.135044
  H      -3.480450     -5.209730      2.754023
  H      -2.591974     -5.709456      5.023432
  H      -2.906438     -1.544331      6.070745
  H      -4.343810      5.227543      3.479328
  H      -7.550808      8.417671      3.120791
  H      -9.713702      8.947161      4.271520
  H      -9.908393      8.686076      6.734845
  H      -5.816430      7.324768      6.908960
  H      -6.358674      3.015839      4.458673
  H      -8.504004      3.290522      8.426314
  H     -10.086639      4.547075      9.897381
  H     -11.819739      6.018239      8.891161
  H     -10.446888      4.914865      4.944603
  N      -4.101137      2.889214      3.068481
  N      -4.852678      2.067590      2.156510
  H      -5.827932      2.405354      2.115562
  H      -4.869535      1.001829      2.451039
  H      -4.462259      2.161650      1.207221
76
Coordinates from ORCA-job orca E -13839.431738737883
  N      -1.615950      1.689227      4.891319
  Mo     -3.454538      2.723523      4.760277
  N      -5.042516      2.290243      5.903543
  C      -4.893738      1.868425      7.304439
  C      -3.420585      1.700370      7.653820
  N      -2.608989      2.768568      7.022517
  C      -1.141649      2.502912      7.128489
  C      -0.528788      2.047510      5.776045
  C      -2.946512      4.133246      7.504245
  C      -2.605777      5.122926      6.405982
  N      -3.221243      4.661296      5.145436
  H       0.051796      2.865128      5.326737
  H       0.144070      1.188226      5.918898
  H      -0.644159      3.423563      7.457079
  H      -0.969899      1.747061      7.908024
  H      -2.985506      6.123898      6.650318
  H      -1.517238      5.202132      6.253813
  H      -4.024886      4.180465      7.699988
  H      -2.419174      4.365894      8.444414
  H      -5.428795      0.920553      7.470530
  H      -5.388829      2.614181      7.946111
  H      -3.041974      0.742420      7.268846
  H      -3.292535      1.689910      8.750774
  C      -1.957064      0.456498      4.572612
  N      -3.229890      0.410277      4.170296
  C      -3.886373     -0.672441      3.656952
  O      -4.849694     -0.483891      2.877756
  C      -3.501260     -2.053806      4.043416
  C      -3.684944     -3.094843      3.120232
  C      -3.345772     -4.398826      3.471260
  C      -2.845707     -4.686996      4.744543
  C      -2.689365     -3.647188      5.662101
  Br     -2.039782     -4.022073      7.412018
  C      -3.005529     -2.333651      5.326933
  C      -4.020378      5.569400      4.470368
  N      -4.426322      6.670973      4.993904
  C      -5.313375      7.447243      4.217057
  O      -5.082396      7.765053      3.055872
  C      -6.560607      7.829277      4.940933
  C      -7.656645      8.298470      4.201260
  C      -8.854117      8.594475      4.847388
  C      -8.969364      8.451543      6.233697
  C      -7.865088      8.003777      6.958694
  Br     -7.990714      7.840561      8.856749
  C      -6.666259      7.678314      6.332799
  C      -6.282265      2.707008      5.508988
  N      -7.293333      2.810615      6.309439
  C      -8.467944      3.297372      5.683663
  O      -8.723683      3.125707      4.491845
  C      -9.385384      4.027746      6.599706
  C      -9.275194      3.929591      7.994855
  C     -10.159727      4.631365      8.811587
  C     -11.137414      5.457590      8.254025
  C     -11.224663      5.557743      6.863059
  Br    -12.528637      6.719412      6.094158
  C     -10.374943      4.843725      6.028454
  H      -1.264398     -0.395863      4.627655
  H      -4.086975     -2.866948      2.133336
  H      -3.473625     -5.208707      2.752066
  H      -2.588788     -5.708860      5.022774
  H      -2.909372     -1.544668      6.071924
  H      -4.341897      5.227650      3.477080
  H      -7.554366      8.411663      3.121815
  H      -9.715964      8.940801      4.275304
  H      -9.906267      8.683537      6.739342
  H      -5.812742      7.326329      6.908835
  H      -6.358833      3.018174      4.457839
  H      -8.502890      3.294159      8.425272
  H     -10.085023      4.550979      9.896764
  H     -11.819165      6.021190      8.890706
  H     -10.447831      4.916682      4.943949
  N      -4.105097      2.889596      3.069779
  N      -4.855943      2.067279      2.157496
  H      -5.831151      2.404984      2.115501
  H      -4.871956      1.001454      2.451875
  H      -4.464735      2.161424      1.208527
76
Coordinates from ORCA-job orca E -13839.431743798506
  N      -1.614357      1.688063      4.891368
  Mo     -3.454345      2.721786      4.759114
  N      -5.043604      2.291404      5.901239
  C      -4.896146      1.868105      7.302030
  C      -3.423327      1.699622      7.652637
  N      -2.610889      2.767316      7.022080
  C      -1.143894      2.501601      7.129714
  C      -0.528755      2.045323      5.778590
  C      -2.948622      4.132654      7.501631
  C      -2.604754      5.121188      6.403119
  N      -3.218660      4.660138      5.141568
  H       0.054049      2.861686      5.329953
  H       0.142488      1.185147      5.923821
  H      -0.646813      3.422311      7.458842
  H      -0.972711      1.746193      7.909810
  H      -2.983083      6.122812      6.646727
  H      -1.515777      5.197754      6.252816
  H      -4.027314      4.180952      7.695376
  H      -2.422765      4.366364      8.442386
  H      -5.431710      0.920280      7.466540
  H      -5.391634      2.613509      7.943779
  H      -3.044729      0.741606      7.267835
  H      -3.296170      1.688959      8.749697
  C      -1.956340      0.455794      4.573005
  N      -3.228808      0.411108      4.168633
  C      -3.886667     -0.671861      3.657935
  O      -4.852175     -0.484735      2.881238
  C      -3.499125     -2.052874      4.043904
  C      -3.680185     -3.093976      3.120322
  C      -3.339027     -4.397462      3.471348
  C      -2.839649     -4.685084      4.745044
  C      -2.685856     -3.645195      5.662904
  Br     -2.036888     -4.019186      7.413253
  C      -3.003868     -2.332098      5.327674
  C      -4.018512      5.567943      4.466881
  N      -4.427129      6.667590      4.992438
  C      -5.315609      7.443345      4.216346
  O      -5.087258      7.759379      3.054193
  C      -6.561264      7.826116      4.942659
  C      -7.659005      8.294964      4.205302
  C      -8.854715      8.592024      4.854188
  C      -8.966544      8.450257      6.240911
  C      -7.860707      8.002474      6.963488
  Br     -7.982176      7.840895      8.861994
  C      -6.663479      7.676297      6.334958
  C      -6.283123      2.709222      5.506763
  N      -7.294263      2.812568      6.307292
  C      -8.468209      3.301164      5.680721
  O      -8.723390      3.130207      4.488805
  C      -9.385967      4.030898      6.597024
  C      -9.275160      3.933319      7.992148
  C     -10.159259      4.635399      8.809094
  C     -11.137410      5.461039      8.251448
  C     -11.225626      5.560175      6.860501
  Br    -12.530795      6.721032      6.092105
  C     -10.376144      4.846174      6.025725
  H      -1.265601     -0.398023      4.629825
  H      -4.081938     -2.866673      2.133161
  H      -3.464829     -5.207407      2.751868
  H      -2.581185     -5.706570      5.023230
  H      -2.909141     -1.543006      6.072773
  H      -4.338293      5.227941      3.472484
  H      -7.559436      8.406831      3.125461
  H      -9.717875      8.938199      4.284007
  H      -9.901885      8.683857      6.748719
  H      -5.808439      7.325041      6.909101
  H      -6.359445      3.021782      4.456131
  H      -8.502594      3.298059      8.422313
  H     -10.083913      4.555755      9.894259
  H     -11.818699      6.025464      8.887941
  H     -10.448936      4.919077      4.941218
  N      -4.112070      2.889797      3.071969
  N      -4.862186      2.066180      2.159502
  H      -5.837001      2.404590      2.115371
  H      -4.877691      1.000597      2.454713
  H      -4.469257      2.159371      1.211138
76
Coordinates from ORCA-job orca E -13839.431745510967
  N      -1.613359      1.688936      4.890075
  Mo     -3.454177      2.721801      4.758155
  N      -5.043821      2.291749      5.900059
  C      -4.896521      1.867818      7.300678
  C      -3.423791      1.699261      7.651542
  N      -2.611159      2.766850      7.021079
  C      -1.144123      2.501279      7.129222
  C      -0.528310      2.045461      5.778306
  C      -2.948893      4.132270      7.500528
  C      -2.603916      5.120622      6.402279
  N      -3.217644      4.660060      5.140505
  H       0.055068      2.861856      5.330468
  H       0.142559      1.184986      5.923507
  H      -0.647419      3.422131      7.458519
  H      -0.973035      1.745814      7.909262
  H      -2.981610      6.122487      6.645837
  H      -1.514807      5.196243      6.252516
  H      -4.027709      4.180825      7.693511
  H      -2.423533      4.365809      8.441603
  H      -5.432149      0.919941      7.464675
  H      -5.392160      2.612907      7.942689
  H      -3.045232      0.741201      7.266793
  H      -3.296754      1.688583      8.748603
  C      -1.955222      0.456693      4.571567
  N      -3.227652      0.411844      4.167390
  C      -3.885693     -0.671515      3.657641
  O      -4.851928     -0.484783      2.881804
  C      -3.498292     -2.052386      4.044510
  C      -3.678686     -3.093842      3.121212
  C      -3.337874     -4.397207      3.473018
  C      -2.839700     -4.684406      4.747283
  C      -2.686873     -3.644212      5.664944
  Br     -2.039979     -4.017657      7.416188
  C      -3.004530     -2.331224      5.328948
  C      -4.017777      5.568017      4.466284
  N      -4.426962      6.667039      4.992688
  C      -5.315848      7.442828      4.217064
  O      -5.088230      7.758591      3.054677
  C      -6.561001      7.825938      4.944009
  C      -7.658833      8.295643      4.207352
  C      -8.854168      8.592883      4.856819
  C      -8.965535      8.450486      6.243514
  C      -7.859569      8.002000      6.965469
  Br     -7.980179      7.840033      8.864037
  C      -6.662755      7.675558      6.336310
  C      -6.283425      2.709467      5.505782
  N      -7.294600      2.812168      6.306339
  C      -8.468828      3.300313      5.679822
  O      -8.724275      3.128414      4.488128
  C      -9.386404      4.030401      6.596014
  C      -9.274932      3.933856      7.991141
  C     -10.159011      4.636112      8.807975
  C     -11.137644      5.461043      8.250151
  C     -11.226321      5.559374      6.859150
  Br    -12.531735      6.719768      6.090523
  C     -10.377043      4.844991      6.024498
  H      -1.264611     -0.397172      4.628789
  H      -4.079537     -2.866912      2.133601
  H      -3.463038     -5.207404      2.753711
  H      -2.581608     -5.705811      5.026108
  H      -2.910811     -1.541969      6.073968
  H      -4.337422      5.228334      3.471737
  H      -7.559634      8.407989      3.127526
  H      -9.717401      8.939673      4.287134
  H      -9.900640      8.684153      6.751739
  H      -5.807619      7.323661      6.909925
  H      -6.359983      3.022585      4.455348
  H      -8.501866      3.299275      8.421399
  H     -10.083203      4.557245      9.893163
  H     -11.819237      6.025316      8.886465
  H     -10.450363      4.916985      4.939971
  N      -4.113923      2.890360      3.071842
  N      -4.864054      2.066289      2.159522
  H      -5.839049      2.404221      2.115896
  H      -4.878802      1.000789      2.454529
  H      -4.471470      2.159826      1.211063
76
Coordinates from ORCA-job orca E -13839.431747623523
  N      -1.611665      1.690474      4.887591
  Mo     -3.454072      2.721661      4.756543
  N      -5.044637      2.291953      5.897933
  C      -4.897697      1.866893      7.298216
  C      -3.425202      1.697916      7.649694
  N      -2.612083      2.765178      7.019281
  C      -1.144921      2.499685      7.128658
  C      -0.527733      2.045199      5.777997
  C      -2.949734      4.130744      7.498990
  C      -2.602539      5.118989      6.401444
  N      -3.216175      4.659606      5.139237
  H       0.056802      2.861938      5.332250
  H       0.142470      1.184093      5.922495
  H      -0.648998      3.420770      7.458428
  H      -0.974376      1.743862      7.908406
  H      -2.978742      6.121397      6.645034
  H      -1.513174      5.192636      6.252646
  H      -4.028838      4.179719      7.690268
  H      -2.425460      4.363413      8.440874
  H      -5.433669      0.919057      7.461380
  H      -5.393487      2.611479      7.940732
  H      -3.046786      0.739638      7.265271
  H      -3.298456      1.687430      8.746768
  C      -1.953628      0.458178      4.568939
  N      -3.226008      0.413238      4.164850
  C      -3.884612     -0.670874      3.657151
  O      -4.851957     -0.485077      2.882523
  C      -3.496948     -2.051264      4.045510
  C      -3.678586     -3.093903      3.123813
  C      -3.337691     -4.396859      3.477032
  C      -2.838226     -4.682469      4.751155
  C      -2.684190     -3.641052      5.667223
  Br     -2.035553     -4.012277      7.418306
  C      -3.001882     -2.328443      5.329794
  C      -4.016970      5.567843      4.466026
  N      -4.427300      6.665668      4.994041
  C      -5.316549      7.441621      4.218968
  O      -5.089740      7.756863      3.056214
  C      -6.560904      7.825996      4.946449
  C      -7.657952      8.298766      4.210624
  C      -8.852762      8.597136      4.860486
  C      -8.964394      8.452897      6.246964
  C      -7.859087      8.001748      6.968290
  Br     -7.979370      7.838270      8.866828
  C      -6.662947      7.673935      6.338594
  C      -6.284456      2.709216      5.503982
  N      -7.295820      2.810274      6.304416
  C      -8.470718      3.297303      5.678358
  O      -8.727165      3.122820      4.487285
  C      -9.387377      4.028830      6.594262
  C      -9.274620      3.934293      7.989381
  C     -10.158173      4.637576      8.805951
  C     -11.137048      5.461921      8.247795
  C     -11.226461      5.558849      6.856680
  Br    -12.531103      6.719622      6.087525
  C     -10.378231      4.842881      6.022301
  H      -1.263342     -0.395868      4.627231
  H      -4.080422     -2.868246      2.136317
  H      -3.463795     -5.207991      2.758941
  H      -2.580072     -5.703545      5.031117
  H      -2.907183     -1.538228      6.073657
  H      -4.336295      5.228576      3.471237
  H      -7.558543      8.412678      3.130977
  H      -9.715381      8.946211      4.291288
  H      -9.899304      8.686945      6.755384
  H      -5.808394      7.319609      6.911608
  H      -6.361444      3.023643      4.453980
  H      -8.501027      3.300506      8.419867
  H     -10.081553      4.560143      9.891185
  H     -11.818844      6.026339      8.883760
  H     -10.452726      4.912952      4.937731
  N      -4.116734      2.891160      3.071360
  N      -4.867087      2.066178      2.159623
  H      -5.842542      2.402918      2.117506
  H      -4.880403      1.001015      2.454660
  H      -4.475573      2.160299      1.210826
76
Coordinates from ORCA-job orca E -13839.431748581306
  N      -1.610281      1.691451      4.886517
  Mo     -3.453759      2.721735      4.755429
  N      -5.045006      2.292391      5.896192
  C      -4.898583      1.866600      7.296307
  C      -3.426325      1.697338      7.648555
  N      -2.612783      2.764436      7.018395
  C      -1.145572      2.498871      7.128791
  C      -0.527197      2.045115      5.778402
  C      -2.950403      4.130053      7.498258
  C      -2.601630      5.118256      6.401145
  N      -3.215047      4.659519      5.138587
  H       0.058229      2.862004      5.334077
  H       0.142524      1.183598      5.922702
  H      -0.649982      3.419890      7.459211
  H      -0.975753      1.742709      7.908347
  H      -2.976951      6.121015      6.644665
  H      -1.512112      5.190843      6.252990
  H      -4.029719      4.179348      7.688245
  H      -2.427032      4.362086      8.440790
  H      -5.434803      0.918795      7.458862
  H      -5.394582      2.610912      7.938985
  H      -3.047813      0.738908      7.264598
  H      -3.300169      1.687075      8.745698
  C      -1.952466      0.459112      4.568059
  N      -3.224719      0.414427      4.163230
  C      -3.883973     -0.670006      3.656938
  O      -4.851793     -0.484612      2.882829
  C      -3.496471     -2.050200      4.046090
  C      -3.678632     -3.093338      3.125060
  C      -3.337979     -4.396173      3.478974
  C      -2.838245     -4.681160      4.753127
  C      -2.683679     -3.639233      5.668525
  Br     -2.034697     -4.009566      7.419670
  C      -3.001086     -2.326735      5.330390
  C      -4.016083      5.567897      4.465830
  N      -4.426964      6.665219      4.994543
  C      -5.316508      7.440979      4.219618
  O      -5.090013      7.756199      3.056770
  C      -6.560730      7.825416      4.947208
  C      -7.657766      8.298436      4.211525
  C      -8.852537      8.596797      4.861461
  C      -8.964144      8.452369      6.247924
  C      -7.858808      8.001135      6.969154
  Br     -7.978762      7.837651      8.867725
  C      -6.662762      7.673218      6.339342
  C      -6.284906      2.709649      5.502383
  N      -7.296367      2.809667      6.302713
  C      -8.471555      3.296537      5.677339
  O      -8.728746      3.121374      4.486506
  C      -9.387616      4.028351      6.593568
  C      -9.274145      3.933912      7.988624
  C     -10.157171      4.637443      8.805559
  C     -11.136076      5.462028      8.247862
  C     -11.226068      5.559012      6.856762
  Br    -12.530258      6.720569      6.088136
  C     -10.378508      4.842642      6.022027
  H      -1.262778     -0.395324      4.627663
  H      -4.080672     -2.868172      2.137536
  H      -3.464491     -5.207694      2.761392
  H      -2.580279     -5.702131      5.033638
  H      -2.905987     -1.536139      6.073788
  H      -4.335062      5.228958      3.470828
  H      -7.558368      8.412619      3.131905
  H      -9.715145      8.946011      4.292327
  H      -9.899112      8.686147      6.756356
  H      -5.808223      7.318625      6.912229
  H      -6.361785      3.025216      4.452732
  H      -8.500404      3.300089      8.418791
  H     -10.080015      4.560069      9.890758
  H     -11.817549      6.026493      8.884119
  H     -10.453616      4.912559      4.937489
  N      -4.118386      2.891970      3.071024
  N      -4.868553      2.066435      2.159451
  H      -5.844247      2.402527      2.117778
  H      -4.881252      1.001401      2.454503
  H      -4.477357      2.160927      1.210575
76
Coordinates from ORCA-job orca E -13839.431750505973
  N      -1.611143      1.691051      4.887146
  Mo     -3.453462      2.722505      4.756341
  N      -5.044038      2.292419      5.897729
  C      -4.897019      1.867395      7.297978
  C      -3.424514      1.698169      7.649393
  N      -2.611326      2.765414      7.018870
  C      -1.144094      2.499636      7.128324
  C      -0.527040      2.045547      5.777400
  C      -2.948788      4.130880      7.499285
  C      -2.601797      5.119478      6.401957
  N      -3.215748      4.660286      5.139825
  H       0.057425      2.862540      5.332016
  H       0.143266      1.184413      5.921245
  H      -0.647950      3.420447      7.458478
  H      -0.974035      1.743409      7.907782
  H      -2.977911      6.121881      6.645777
  H      -1.512486      5.193331      6.252840
  H      -4.027885      4.179777      7.690595
  H      -2.424467      4.362863      8.441292
  H      -5.433136      0.919670      7.461355
  H      -5.392589      2.612075      7.940557
  H      -3.046168      0.739795      7.265146
  H      -3.297753      1.687849      8.746474
  C      -1.953490      0.458667      4.568868
  N      -3.225812      0.413971      4.164451
  C      -3.884852     -0.669988      3.656920
  O      -4.851584     -0.483786      2.881594
  C      -3.498353     -2.050450      4.045876
  C      -3.680995     -3.093315      3.124608
  C      -3.341096     -4.396406      3.478290
  C      -2.841584     -4.681902      4.752413
  C      -2.686467     -3.640240      5.668034
  Br     -2.037701     -4.011281      7.419102
  C      -3.003156     -2.327512      5.330146
  C      -4.016606      5.568525      4.466762
  N      -4.426801      6.666487      4.994652
  C      -5.315983      7.442310      4.219450
  O      -5.088637      7.758237      3.056966
  C      -6.560896      7.825971      4.946299
  C      -7.657763      8.298278      4.209889
  C      -8.853105      8.595966      4.859100
  C      -8.965472      8.451532      6.245504
  C      -7.860367      8.000812      6.967399
  Br     -7.981562      7.836743      8.865800
  C      -6.663697      7.673682      6.338338
  C      -6.283955      2.709358      5.503760
  N      -7.295451      2.809720      6.304021
  C      -8.470606      3.296212      5.678519
  O      -8.727253      3.121830      4.487424
  C      -9.387135      4.027660      6.594590
  C      -9.274399      3.932647      7.989682
  C     -10.157913      4.635764      8.806433
  C     -11.136763      5.460331      8.248589
  C     -11.226210      5.557684      6.857504
  Br    -12.531049      6.718346      6.088609
  C     -10.377931      4.841954      6.022933
  H      -1.263277     -0.395433      4.627427
  H      -4.082815     -2.867690      2.137100
  H      -3.468020     -5.207720      2.760548
  H      -2.584177     -5.703067      5.032733
  H      -2.907656     -1.537094      6.073689
  H      -4.336080      5.229045      3.472085
  H      -7.557798      8.412427      3.130320
  H      -9.715553      8.944707      4.289424
  H      -9.900808      8.684938      6.753423
  H      -5.809319      7.319630      6.911802
  H      -6.360798      3.024123      4.453821
  H      -8.500936      3.298598      8.420027
  H     -10.081344      4.557888      9.891641
  H     -11.818369      6.024669      8.884805
  H     -10.452543      4.912347      4.938387
  N      -4.114441      2.891833      3.070366
  N      -4.864771      2.067227      2.158484
  H      -5.840280      2.403882      2.116612
  H      -4.878580      1.002002      2.453422
  H      -4.473403      2.161600      1.209657
76
Coordinates from ORCA-job orca E -13839.431755172527
  N      -1.613564      1.689997      4.888041
  Mo     -3.452347      2.725036      4.758718
  N      -5.040801      2.292587      5.902178
  C      -4.891931      1.870083      7.302877
  C      -3.418691      1.700772      7.651534
  N      -2.606309      2.768114      7.019649
  C      -1.139093      2.501196      7.126023
  C      -0.526287      2.047464      5.772988
  C      -2.942853      4.133200      7.501843
  C      -2.601441      5.122982      6.403879
  N      -3.217628      4.662850      5.143276
  H       0.054152      2.865530      5.324369
  H       0.146738      1.188108      5.914712
  H      -0.641028      3.420887      7.456420
  H      -0.968455      1.743777      7.904234
  H      -2.979520      6.124354      6.649055
  H      -1.512780      5.200143      6.251476
  H      -4.021191      4.181068      7.697575
  H      -2.415235      4.364988      8.442031
  H      -5.427887      0.922723      7.468908
  H      -5.386008      2.616021      7.945146
  H      -3.041213      0.742447      7.266384
  H      -3.289846      1.690305      8.748376
  C      -1.956585      0.457480      4.570764
  N      -3.229131      0.412814      4.168219
  C      -3.887998     -0.669680      3.657575
  O      -4.851529     -0.480896      2.878746
  C      -3.504742     -2.050945      4.046297
  C      -3.689975     -3.093398      3.125026
  C      -3.352515     -4.397191      3.478411
  C      -2.852699     -4.683729      4.752177
  C      -2.694751     -3.642439      5.667762
  Br     -2.045243     -4.014891      7.418237
  C      -3.009097     -2.329083      5.330183
  C      -4.018495      5.570642      4.469991
  N      -4.426867      6.670130      4.996071
  C      -5.314652      7.446608      4.220095
  O      -5.084554      7.764789      3.058783
  C      -6.561598      7.828197      4.944642
  C      -7.657612      8.299217      4.206109
  C      -8.854612      8.595187      4.853064
  C      -8.969590      8.450086      6.239188
  C      -7.865498      8.000109      6.963085
  Br     -7.990898      7.833515      8.860902
  C      -6.667003      7.675079      6.336341
  C      -6.280793      2.708035      5.507475
  N      -7.292603      2.809145      6.307360
  C      -8.467549      3.294647      5.681043
  O      -8.722138      3.122905      4.489060
  C      -9.385955      4.024423      6.596635
  C      -9.275913      3.927111      7.991820
  C     -10.161143      4.628684      8.808016
  C     -11.139533      5.453509      8.249676
  C     -11.226822      5.552548      6.858634
  Br    -12.532763      6.711537      6.089027
  C     -10.376230      4.838971      6.024543
  H      -1.264742     -0.395592      4.625745
  H      -4.091886     -2.866784      2.137784
  H      -3.481563     -5.208214      2.760721
  H      -2.597117     -5.705425      5.032251
  H      -2.911340     -1.538830      6.073622
  H      -4.339104      5.230231      3.475933
  H      -7.555707      8.413681      3.126760
  H      -9.716304      8.943161      4.281774
  H      -9.906042      8.682558      6.745477
  H      -5.813348      7.322007      6.911486
  H      -6.357590      3.020388      4.456648
  H      -8.503353      3.292294      8.422667
  H     -10.086639      4.548985      9.893249
  H     -11.821787      6.017285      8.885681
  H     -10.448847      4.911312      4.939984
  N      -4.101416      2.891394      3.067792
  N      -4.852670      2.069869      2.155037
  H      -5.827306      2.409097      2.112238
  H      -4.870762      1.004292      2.450190
  H      -4.460443      2.163092      1.206413
76
Coordinates from ORCA-job orca E -13839.431757776392
  N      -1.614548      1.689590      4.887795
  Mo     -3.450888      2.727016      4.759897
  N      -5.037888      2.292868      5.904916
  C      -4.887786      1.872347      7.305984
  C      -3.414092      1.702868      7.652726
  N      -2.602121      2.769981      7.019598
  C      -1.134953      2.502059      7.123721
  C      -0.525138      2.049352      5.769028
  C      -2.937791      4.134933      7.502958
  C      -2.600352      5.125502      6.404496
  N      -3.218498      4.664930      5.145102
  H       0.051846      2.868667      5.318244
  H       0.150343      1.191623      5.908867
  H      -0.635589      3.420892      7.454588
  H      -0.963816      1.743409      7.900629
  H      -2.979494      6.126206      6.650858
  H      -1.512142      5.204532      6.249642
  H      -4.015557      4.182154      7.701957
  H      -2.407646      4.366652      8.441731
  H      -5.423762      0.925339      7.473970
  H      -5.380792      2.619283      7.947936
  H      -3.037455      0.744435      7.267050
  H      -3.283677      1.692456      8.749374
  C      -1.958182      0.456918      4.571442
  N      -3.231079      0.412240      4.170743
  C      -3.890269     -0.669230      3.658441
  O      -4.851760     -0.478550      2.877445
  C      -3.509752     -2.051083      4.047472
  C      -3.697711     -3.093545      3.126731
  C      -3.362464     -4.397839      3.480323
  C      -2.862070     -4.684826      4.753766
  C      -2.701307     -3.643490      5.668823
  Br     -2.050912     -4.016548      7.418832
  C      -3.013506     -2.329685      5.331040
  C      -4.020038      5.572231      4.472220
  N      -4.427749      6.672223      4.997743
  C      -5.314704      7.449251      4.221449
  O      -5.083033      7.768768      3.060816
  C      -6.562764      7.829713      4.944680
  C      -7.657962      8.300951      4.205083
  C      -8.855854      8.596137      4.850738
  C      -8.972608      8.449814      6.236582
  C      -7.869404      7.999340      6.961520
  Br     -7.997619      7.830227      8.858901
  C      -6.669937      7.675324      6.336093
  C      -6.277933      2.706960      5.509570
  N      -7.290103      2.808418      6.309089
  C      -8.464865      3.293165      5.681763
  O      -8.717584      3.123219      4.489121
  C      -9.384993      4.021436      6.596871
  C      -9.277355      3.922163      7.992115
  C     -10.164234      4.622263      8.807781
  C     -11.142070      5.447408      8.248913
  C     -11.227156      5.548176      6.857877
  Br    -12.533022      6.706850      6.087626
  C     -10.374683      4.836305      6.024240
  H      -1.265180     -0.395426      4.623658
  H      -4.099961     -2.866475      2.139732
  H      -3.493676     -5.208894      2.763064
  H      -2.608181     -5.706901      5.034006
  H      -2.913588     -1.539329      6.074074
  H      -4.341283      5.231498      3.478432
  H      -7.554708      8.416245      3.125952
  H      -9.716870      8.944403      4.278610
  H      -9.909720      8.681749      6.741891
  H      -5.816954      7.321990      6.912078
  H      -6.354898      3.017515      4.458115
  H      -8.505402      3.286899      8.423388
  H     -10.091596      4.541021      9.893032
  H     -11.825355      6.010320      8.884575
  H     -10.445500      4.910184      4.939667
  N      -4.091438      2.891090      3.065576
  N      -4.843767      2.071786      2.152375
  H      -5.817605      2.413308      2.108936
  H      -4.865246      1.006141      2.448147
  H      -4.450862      2.163627      1.203877
76
Coordinates from ORCA-job orca E -13839.431759183173
  N      -1.615156      1.689312      4.887371
  Mo     -3.449821      2.728314      4.760487
  N      -5.035852      2.293007      5.906622
  C      -4.884937      1.873996      7.307993
  C      -3.410951      1.704393      7.653497
  N      -2.599201      2.771217      7.019359
  C      -1.132085      2.502560      7.121887
  C      -0.524341      2.050831      5.766037
  C      -2.934174      4.136132      7.503449
  C      -2.599502      5.127170      6.404618
  N      -3.219115      4.666320      5.146136
  H       0.049940      2.871230      5.313774
  H       0.153098      1.194421      5.904453
  H      -0.631838      3.420798      7.453112
  H      -0.960542      1.742937      7.897748
  H      -2.979322      6.127414      6.651866
  H      -1.511609      5.207391      6.248057
  H      -4.011522      4.182931      7.704793
  H      -2.402171      4.367879      8.441159
  H      -5.420959      0.927258      7.477368
  H      -5.377253      2.621663      7.949636
  H      -3.034982      0.745811      7.267554
  H      -3.279441      1.694137      8.750006
  C      -1.959156      0.456479      4.571753
  N      -3.232358      0.411659      4.172693
  C      -3.891829     -0.669144      3.659410
  O      -4.852054     -0.477166      2.877100
  C      -3.513148     -2.051374      4.048669
  C      -3.703570     -3.093937      3.128536
  C      -3.369779     -4.398555      3.482267
  C      -2.868316     -4.685726      4.755251
  C      -2.705007     -3.644247      5.669703
  Br     -2.053059     -4.017558      7.419080
  C      -3.015790     -2.330149      5.331778
  C      -4.021330      5.573227      4.473726
  N      -4.428791      6.673370      4.999139
  C      -5.315264      7.450812      4.222761
  O      -5.082771      7.771044      3.062485
  C      -6.563845      7.830760      4.945339
  C      -7.658450      8.302641      4.205287
  C      -8.856776      8.597512      4.850279
  C      -8.974574      8.450113      6.235915
  C      -7.871991      7.998857      6.961318
  Br     -8.001864      7.827817      8.858413
  C      -6.672069      7.675271      6.336552
  C      -6.275896      2.706161      5.510777
  N      -7.288338      2.808046      6.310018
  C      -8.462898      3.292353      5.681758
  O      -8.714098      3.123675      4.488626
  C      -9.384327      4.019566      6.596425
  C      -9.278614      3.918808      7.991705
  C     -10.166846      4.617742      8.806901
  C     -11.144166      5.443185      8.247562
  C     -11.227352      5.545409      6.856518
  Br    -12.532712      6.704297      6.085691
  C     -10.373469      4.834760      6.023285
  H      -1.265221     -0.395260      4.621773
  H      -4.106560     -2.866659      2.141889
  H      -3.502943     -5.209715      2.765488
  H      -2.615529     -5.708044      5.035605
  H      -2.913872     -1.539635      6.074362
  H      -4.342993      5.232354      3.480084
  H      -7.554378      8.418730      3.126319
  H      -9.717324      8.946314      4.277777
  H      -9.912042      8.681748      6.740703
  H      -5.819584      7.321298      6.912886
  H      -6.353063      3.015357      4.458858
  H      -8.507082      3.283269      8.423331
  H     -10.095741      4.535294      9.892167
  H     -11.828484      6.005241      8.882866
  H     -10.442861      4.909714      4.938695
  N      -4.084361      2.890529      3.063846
  N      -4.837574      2.072719      2.150413
  H      -5.810769      2.416035      2.106472
  H      -4.861543      1.007117      2.446844
  H      -4.444099      2.163309      1.202027
76
Coordinates from ORCA-job orca E -13839.431759938077
  N      -1.615491      1.689156      4.887230
  Mo     -3.449346      2.728822      4.760860
  N      -5.034844      2.292727      5.907595
  C      -4.883457      1.874526      7.309127
  C      -3.409302      1.704980      7.654020
  N      -2.597771      2.771719      7.019336
  C      -1.130663      2.502823      7.120990
  C      -0.523978      2.051797      5.764510
  C      -2.932513      4.136578      7.503848
  C      -2.599505      5.127959      6.404843
  N      -3.219812      4.666898      5.146823
  H       0.048614      2.872959      5.311481
  H       0.154725      1.196255      5.902077
  H      -0.630044      3.420811      7.452378
  H      -0.958783      1.742660      7.896244
  H      -2.979894      6.127865      6.652621
  H      -1.511794      5.209051      6.247407
  H      -4.009630      4.182989      7.706507
  H      -2.399484      4.368394      8.440955
  H      -5.419416      0.927872      7.479202
  H      -5.375515      2.622515      7.950600
  H      -3.033624      0.746339      7.267939
  H      -3.277224      1.694828      8.750454
  C      -1.959535      0.456191      4.571927
  N      -3.232979      0.411144      4.173924
  C      -3.892515     -0.669324      3.660045
  O      -4.852140     -0.476688      2.877105
  C      -3.514678     -2.051755      4.049260
  C      -3.706520     -3.094287      3.129375
  C      -3.373376     -4.399096      3.482990
  C      -2.871108     -4.686469      4.755612
  C      -2.706349     -3.644998      5.669822
  Br     -2.053281     -4.018611      7.418718
  C      -3.016508     -2.330726      5.332017
  C      -4.022414      5.573528      4.474596
  N      -4.429865      6.673715      4.999936
  C      -5.316023      7.451366      4.223441
  O      -5.083126      7.771758      3.063282
  C      -6.564766      7.831357      4.945694
  C      -7.658987      8.303765      4.205423
  C      -8.857446      8.598802      4.850095
  C      -8.975751      8.450998      6.235643
  C      -7.873559      7.999154      6.961273
  Br     -8.004221      7.827369      8.858253
  C      -6.673513      7.675440      6.336826
  C      -6.274856      2.705495      5.511544
  N      -7.287403      2.807801      6.310670
  C      -8.461823      3.291948      5.681853
  O      -8.712219      3.123828      4.488484
  C      -9.383826      4.018834      6.596206
  C      -9.279158      3.917420      7.991510
  C     -10.168053      4.615907      8.806371
  C     -11.144987      5.441570      8.246688
  C     -11.227099      5.544479      6.855628
  Br    -12.531947      6.703671      6.084363
  C     -10.372560      4.834281      6.022691
  H      -1.264874     -0.395062      4.620348
  H      -4.110080     -2.866820      2.143007
  H      -3.507662     -5.210244      2.766407
  H      -2.618805     -5.708930      5.035881
  H      -2.913464     -1.540210      6.074438
  H      -4.344203      5.232521      3.481022
  H      -7.554503      8.420178      3.126529
  H      -9.717707      8.948009      4.277411
  H      -9.913346      8.682689      6.740165
  H      -5.821352      7.320942      6.913318
  H      -6.352217      3.013871      4.459358
  H      -8.507898      3.281718      8.423378
  H     -10.097802      4.532903      9.891650
  H     -11.829863      6.003256      8.881715
  H     -10.441193      4.909645      4.938082
  N      -4.080671      2.889890      3.063025
  N      -4.834271      2.072809      2.149430
  H      -5.807106      2.417102      2.105130
  H      -4.859550      1.007239      2.446343
  H      -4.440358      2.162653      1.201155
76
Coordinates from ORCA-job orca E -13839.431760074336
  N      -1.615675      1.689101      4.887415
  Mo     -3.449578      2.728615      4.761033
  N      -5.035001      2.292218      5.907811
  C      -4.883500      1.874015      7.309336
  C      -3.409300      1.704662      7.654228
  N      -2.597929      2.771520      7.019527
  C      -1.130794      2.502827      7.121068
  C      -0.524156      2.052105      5.764523
  C      -2.932839      4.136297      7.504175
  C      -2.600251      5.127868      6.405227
  N      -3.220444      4.666702      5.147193
  H       0.047936      2.873591      5.311436
  H       0.154970      1.196871      5.901904
  H      -0.630273      3.420879      7.452438
  H      -0.958717      1.742586      7.896198
  H      -2.981044      6.127589      6.653140
  H      -1.512576      5.209452      6.247787
  H      -4.009926      4.182448      7.707051
  H      -2.399662      4.368156      8.441187
  H      -5.419304      0.927263      7.479367
  H      -5.375695      2.621892      7.950832
  H      -3.033545      0.746064      7.268110
  H      -3.277200      1.694507      8.750656
  C      -1.959499      0.456070      4.572035
  N      -3.233046      0.410794      4.174340
  C      -3.892416     -0.669676      3.660271
  O      -4.852098     -0.477031      2.877381
  C      -3.514392     -2.052121      4.049193
  C      -3.706546     -3.094534      3.129232
  C      -3.373199     -4.399376      3.482528
  C      -2.870396     -4.686901      4.754905
  C      -2.705312     -3.645547      5.669192
  Br     -2.051521     -4.019398      7.417769
  C      -3.015675     -2.331241      5.331709
  C      -4.022952      5.573288      4.474785
  N      -4.430427      6.673524      5.000006
  C      -5.316383      7.451234      4.223360
  O      -5.083379      7.771420      3.063163
  C      -6.565077      7.831549      4.945518
  C      -7.659227      8.303971      4.205157
  C      -8.857637      8.599349      4.849773
  C      -8.975943      8.451899      6.235358
  C      -7.873815      8.000046      6.961078
  Br     -8.004455      7.828768      8.858112
  C      -6.673845      7.675964      6.336692
  C      -6.274956      2.705187      5.511854
  N      -7.287444      2.807807      6.311021
  C      -8.461786      3.292125      5.682115
  O      -8.712123      3.124024      4.488734
  C      -9.383678      4.019226      6.596397
  C      -9.279149      3.917784      7.991703
  C     -10.168011      4.616404      8.806488
  C     -11.144739      5.442250      8.246730
  C     -11.226681      5.545219      6.855659
  Br    -12.531168      6.704752      6.084286
  C     -10.372209      4.834869      6.022791
  H      -1.264432     -0.394900      4.619690
  H      -4.110510     -2.866949      2.143056
  H      -3.507735     -5.210430      2.765886
  H      -2.617923     -5.709387      5.034927
  H      -2.912361     -1.540830      6.074203
  H      -4.344611      5.232178      3.481206
  H      -7.554725      8.420150      3.126238
  H      -9.717860      8.948536      4.277017
  H      -9.913514      8.683816      6.739814
  H      -5.821751      7.321386      6.913239
  H      -6.352423      3.013426      4.459630
  H      -8.507998      3.281975      8.423613
  H     -10.097888      4.533357      9.891771
  H     -11.829628      6.004010      8.881673
  H     -10.440755      4.910184      4.938174
  N      -4.080539      2.889384      3.063106
  N      -4.833980      2.072295      2.149370
  H      -5.806754      2.416713      2.104836
  H      -4.859418      1.006719      2.446469
  H      -4.439773      2.161987      1.201206
76
Coordinates from ORCA-job orca E -13839.431761684153
  N      -1.614125      1.689699      4.886776
  Mo     -3.449083      2.729106      4.760080
  N      -5.035397      2.294642      5.906198
  C      -4.884654      1.875659      7.307657
  C      -3.410750      1.705563      7.653481
  N      -2.598527      2.771750      7.018876
  C      -1.131553      2.502537      7.121582
  C      -0.523613      2.050807      5.766016
  C      -2.932935      4.137024      7.502578
  C      -2.597384      5.127679      6.403663
  N      -3.217229      4.667086      5.145176
  H       0.050922      2.871242      5.314091
  H       0.153653      1.194261      5.904470
  H      -0.630970      3.420615      7.452784
  H      -0.960366      1.742761      7.897352
  H      -2.976475      6.128206      6.650884
  H      -1.509407      5.207042      6.247309
  H      -4.010365      4.184351      7.703396
  H      -2.401131      4.368642      8.440436
  H      -5.421099      0.929155      7.477020
  H      -5.376828      2.623549      7.949157
  H      -3.035226      0.746595      7.268059
  H      -3.279401      1.695786      8.750003
  C      -1.958781      0.456886      4.571593
  N      -3.232069      0.412611      4.172249
  C      -3.892421     -0.668143      3.660070
  O      -4.853263     -0.476094      2.878466
  C      -3.514274     -2.050430      4.049551
  C      -3.705634     -3.093083      3.129712
  C      -3.372373     -4.397801      3.483583
  C      -2.870538     -4.684972      4.756418
  C      -2.706318     -3.643380      5.670581
  Br     -2.053907     -4.016701      7.419787
  C      -3.016532     -2.329179      5.332519
  C      -4.019661      5.573969      4.472900
  N      -4.427609      6.673733      4.998754
  C      -5.314543      7.451002      4.222771
  O      -5.082363      7.771834      3.062596
  C      -6.563235      7.829928      4.945674
  C      -7.658306      8.301382      4.206060
  C      -8.856741      8.595126      4.851412
  C      -8.974163      8.447088      6.237014
  C      -7.871097      7.996354      6.962008
  Br     -8.000313      7.824506      8.859104
  C      -6.671120      7.673810      6.336864
  C      -6.275537      2.707414      5.510314
  N      -7.288187      2.808539      6.309335
  C      -8.462771      3.292696      5.680839
  O      -8.713353      3.124613      4.487493
  C      -9.384716      4.019081      6.595584
  C      -9.279714      3.917151      7.990807
  C     -10.168569      4.615161      8.806116
  C     -11.145677      5.440959      8.246982
  C     -11.228002      5.544521      6.855956
  Br    -12.532771      6.704243      6.085390
  C     -10.373638      4.834664      6.022571
  H      -1.265749     -0.395534      4.622604
  H      -4.108917     -2.865813      2.143183
  H      -3.506258     -5.209038      2.767023
  H      -2.618172     -5.707362      5.036887
  H      -2.913902     -1.538617      6.074945
  H      -4.341185      5.233083      3.479226
  H      -7.554511      8.418066      3.127127
  H      -9.717663      8.943531      4.279220
  H      -9.911760      8.677690      6.742019
  H      -5.818278      7.320077      6.912833
  H      -6.352803      3.017088      4.458571
  H      -8.508212      3.281450      8.422250
  H     -10.098098      4.531699      9.891338
  H     -11.830654      6.002170      8.882309
  H     -10.442510      4.910395      4.938006
  N      -4.084389      2.891070      3.063863
  N      -4.837844      2.073246      2.150500
  H      -5.810859      2.417016      2.106498
  H      -4.862244      1.007613      2.447389
  H      -4.444119      2.163469      1.202196
76
Coordinates from ORCA-job orca E -13839.431763209908
  N      -1.613114      1.690320      4.886534
  Mo     -3.449836      2.728468      4.759407
  N      -5.037127      2.295420      5.904512
  C      -4.887181      1.874955      7.305686
  C      -3.413582      1.704622      7.652703
  N      -2.600822      2.770725      7.018800
  C      -1.133875      2.501758      7.122920
  C      -0.524017      2.049921      5.768262
  C      -2.935487      4.136140      7.501904
  C      -2.597257      5.126419      6.403409
  N      -3.215828      4.666284      5.144090
  H       0.052480      2.869835      5.317890
  H       0.151891      1.192447      5.907637
  H      -0.633850      3.420044      7.454386
  H      -0.963348      1.742219      7.899066
  H      -2.975675      6.127345      6.650019
  H      -1.508978      5.204651      6.248674
  H      -4.013291      4.184036      7.700555
  H      -2.405258      4.367511      8.440710
  H      -5.423851      0.928348      7.473707
  H      -5.379864      2.622247      7.947473
  H      -3.037788      0.745583      7.267709
  H      -3.283261      1.694901      8.749352
  C      -1.957797      0.457614      4.571268
  N      -3.230817      0.413660      4.170314
  C      -3.891292     -0.667630      3.659430
  O      -4.853208     -0.476634      2.878922
  C      -3.511979     -2.049614      4.048993
  C      -3.701847     -3.092300      3.128886
  C      -3.367680     -4.396788      3.482784
  C      -2.866467     -4.683725      4.755913
  C      -2.703796     -3.642122      5.670333
  Br     -2.052303     -4.015132      7.419955
  C      -3.014869     -2.328124      5.332248
  C      -4.017353      5.573728      4.471271
  N      -4.425257      6.673427      4.997272
  C      -5.312490      7.450573      4.221466
  O      -5.080534      7.771834      3.061382
  C      -6.561245      7.828815      4.944647
  C      -7.657146      8.298599      4.205203
  C      -8.855631      8.591467      4.850889
  C      -8.972255      8.444370      6.236659
  C      -7.868354      7.995412      6.961480
  Br     -7.996345      7.824973      8.858802
  C      -6.668356      7.673621      6.336014
  C      -6.277220      2.709132      5.509121
  N      -7.289718      2.809707      6.308311
  C      -8.464329      3.294790      5.680599
  O      -8.715680      3.126867      4.487384
  C      -9.385657      4.020871      6.596153
  C      -9.279548      3.918648      7.991266
  C     -10.167687      4.616595      8.807414
  C     -11.145140      5.442610      8.249244
  C     -11.228598      5.546436      6.858284
  Br    -12.533721      6.706578      6.088969
  C     -10.374995      4.836632      6.024093
  H      -1.266205     -0.395776      4.625070
  H      -4.104706     -2.865272      2.142130
  H      -3.500395     -5.208027      2.766008
  H      -2.613404     -5.705934      5.036408
  H      -2.913446     -1.537624      6.074915
  H      -4.338349      5.233041      3.477393
  H      -7.553978      8.414634      3.126137
  H      -9.717203      8.938515      4.278844
  H      -9.909878      8.674370      6.741889
  H      -5.814847      7.321242      6.911818
  H      -6.354308      3.020380      4.457877
  H      -8.507757      3.282797      8.421957
  H     -10.096334      4.532924      9.892560
  H     -11.829546      6.003830      8.885183
  H     -10.444585      4.912660      4.939594
  N      -4.090276      2.891899      3.065291
  N      -4.843066      2.072939      2.151992
  H      -5.816555      2.415367      2.108579
  H      -4.865466      1.007235      2.448420
  H      -4.449728      2.164262      1.203658
76
Coordinates from ORCA-job orca E -13839.431764282008
  N      -1.613340      1.690110      4.886263
  Mo     -3.449184      2.728958      4.759754
  N      -5.035906      2.294926      5.905467
  C      -4.885457      1.875056      7.306715
  C      -3.411655      1.704910      7.653008
  N      -2.599260      2.771122      7.018708
  C      -1.132273      2.502099      7.121946
  C      -0.523495      2.050667      5.766631
  C      -2.933882      4.136368      7.502421
  C      -2.597487      5.127151      6.403854
  N      -3.216604      4.666842      5.144937
  H       0.051625      2.871098      5.315460
  H       0.153391      1.193856      5.905276
  H      -0.631970      3.420240      7.453374
  H      -0.961320      1.742233      7.897685
  H      -2.976678      6.127647      6.651059
  H      -1.509403      5.206476      6.248244
  H      -4.011442      4.183716      7.702481
  H      -2.402599      4.367766      8.440619
  H      -5.421935      0.928432      7.475281
  H      -5.377944      2.622498      7.948483
  H      -3.036021      0.745923      7.267726
  H      -3.280708      1.695170      8.749578
  C      -1.958061      0.457315      4.571213
  N      -3.231284      0.413134      4.171453
  C      -3.891817     -0.667756      3.659837
  O      -4.853007     -0.476000      2.878571
  C      -3.513505     -2.049953      4.049482
  C      -3.704756     -3.092673      3.129689
  C      -3.371389     -4.397349      3.483623
  C      -2.869563     -4.684421      4.756483
  C      -2.705482     -3.642765      5.670597
  Br     -2.053142     -4.015970      7.419865
  C      -3.015780     -2.328598      5.332476
  C      -4.018646      5.573943      4.472397
  N      -4.426810      6.673526      4.998440
  C      -5.313809      7.450785      4.222480
  O      -5.081548      7.771999      3.062431
  C      -6.562643      7.829324      4.945341
  C      -7.658018      8.299930      4.205640
  C      -8.856574      8.593269      4.850954
  C      -8.973807      8.445753      6.236623
  C      -7.870463      7.995852      6.961705
  Br     -7.999430      7.824600      8.858887
  C      -6.670373      7.673667      6.336608
  C      -6.275949      2.708288      5.509875
  N      -7.288540      2.809336      6.308997
  C      -8.463077      3.294054      5.680757
  O      -8.713729      3.126448      4.487367
  C      -9.384848      4.020175      6.595853
  C      -9.279421      3.918105      7.991030
  C     -10.168157      4.615892      8.806671
  C     -11.145587      5.441548      8.247926
  C     -11.228331      5.545265      6.856919
  Br    -12.533644      6.704712      6.086850
  C     -10.374078      4.835675      6.023211
  H      -1.265611     -0.395510      4.623119
  H      -4.108033     -2.865505      2.143138
  H      -3.505194     -5.208625      2.767094
  H      -2.617108     -5.706770      5.037013
  H      -2.913275     -1.538033      6.074925
  H      -4.339773      5.233163      3.478571
  H      -7.554372      8.416266      3.126652
  H      -9.717729      8.941001      4.278702
  H      -9.911492      8.676133      6.741564
  H      -5.817287      7.320577      6.912604
  H      -6.353236      3.018600      4.458318
  H      -8.507720      3.282424      8.422136
  H     -10.097382      4.532278      9.891863
  H     -11.830546      6.002569      8.883447
  H     -10.443180      4.911502      4.938666
  N      -4.086362      2.891283      3.064427
  N      -4.839536      2.073115      2.150955
  H      -5.812695      2.416454      2.107251
  H      -4.863098      1.007425      2.447720
  H      -4.445821      2.163832      1.202715
76
Coordinates from ORCA-job orca E -13839.431766754060
  N      -1.613841      1.689705      4.885601
  Mo     -3.448214      2.729414      4.760630
  N      -5.033641      2.292475      5.907480
  C      -4.882035      1.873388      7.308714
  C      -3.407746      1.704086      7.653426
  N      -2.596499      2.771061      7.018676
  C      -1.129313      2.502444      7.120034
  C      -0.522579      2.052726      5.763091
  C      -2.931605      4.135615      7.504197
  C      -2.599740      5.128072      6.405824
  N      -3.219592      4.667441      5.147561
  H       0.048994      2.874805      5.310462
  H       0.156985      1.197750      5.899850
  H      -0.628759      3.420308      7.451805
  H      -0.957238      1.741578      7.894559
  H      -2.981351      6.127269      6.654664
  H      -1.512127      5.210662      6.248455
  H      -4.008622      4.181193      7.707475
  H      -2.398032      4.367001      8.441085
  H      -5.417696      0.926420      7.478004
  H      -5.374442      2.620668      7.950734
  H      -3.032096      0.745486      7.267213
  H      -3.275479      1.693980      8.749827
  C      -1.958269      0.456649      4.570917
  N      -3.231968      0.411685      4.173908
  C      -3.892361     -0.668417      3.660541
  O      -4.851906     -0.475190      2.877505
  C      -3.515888     -2.051014      4.050216
  C      -3.710012     -3.093782      3.131051
  C      -3.378031     -4.398810      3.484918
  C      -2.874646     -4.686158      4.757105
  C      -2.707625     -3.644422      5.670611
  Br     -2.053098     -4.018035      7.418982
  C      -3.016598     -2.329940      5.332554
  C      -4.022636      5.573784      4.475490
  N      -4.431472      6.673143      5.001527
  C      -5.317596      7.450701      4.224871
  O      -5.084505      7.771271      3.064778
  C      -6.566459      7.830714      4.946834
  C      -7.660550      8.303004      4.206302
  C      -8.859096      8.598313      4.850670
  C      -8.977617      8.450929      6.236242
  C      -7.875632      7.999018      6.962133
  Br     -8.006677      7.827423      8.859136
  C      -6.675516      7.675046      6.337993
  C      -6.273497      2.705485      5.511638
  N      -7.286161      2.807913      6.310721
  C      -8.460449      3.292118      5.681429
  O      -8.709822      3.125015      4.487724
  C      -9.382609      4.019196      6.595420
  C      -9.277938      3.918628      7.990765
  C     -10.167368      4.616975      8.805185
  C     -11.144940      5.441495      8.245009
  C     -11.226899      5.543751      6.853857
  Br    -12.532915      6.701176      6.081876
  C     -10.371770      4.833806      6.021349
  H      -1.263756     -0.394786      4.618311
  H      -4.114361     -2.866323      2.145011
  H      -3.514101     -5.210140      2.768881
  H      -2.623226     -5.708771      5.037603
  H      -2.911809     -1.539272      6.074568
  H      -4.343712      5.232885      3.481637
  H      -7.555889      8.419183      3.127397
  H      -9.719245      8.947461      4.277784
  H      -9.915299      8.682943      6.740452
  H      -5.823448      7.320476      6.914585
  H      -6.351281      3.013725      4.459396
  H      -8.506332      3.283515      8.422887
  H     -10.097224      4.534468      9.890516
  H     -11.830629      6.002794      8.879497
  H     -10.440327      4.908300      4.936677
  N      -4.078383      2.889444      3.062808
  N      -4.832098      2.073108      2.148615
  H      -5.804586      2.418270      2.104283
  H      -4.857929      1.007359      2.445890
  H      -4.437439      2.162893      1.200679
76
Coordinates from ORCA-job orca E -13839.431768342771
  N      -1.614145      1.689512      4.885046
  Mo     -3.447778      2.729337      4.761208
  N      -5.032276      2.289797      5.908706
  C      -4.879831      1.870958      7.309826
  C      -3.405159      1.702572      7.653458
  N      -2.594978      2.770442      7.018651
  C      -1.127592      2.502460      7.118725
  C      -0.522066      2.054632      5.760542
  C      -2.930787      4.134301      7.505762
  C      -2.602524      5.128325      6.407755
  N      -3.222634      4.667463      5.149810
  H       0.046503      2.878340      5.307117
  H       0.159894      1.201327      5.895760
  H      -0.627087      3.420131      7.451104
  H      -0.954599      1.740649      7.892118
  H      -2.986321      6.126365      6.657962
  H      -1.515289      5.213818      6.249205
  H      -4.007404      4.178250      7.711435
  H      -2.395602      4.365638      8.441732
  H      -5.414614      0.923522      7.479335
  H      -5.372436      2.617802      7.952203
  H      -3.029239      0.744429      7.266398
  H      -3.271988      1.691986      8.749742
  C      -1.958128      0.456188      4.570645
  N      -3.232222      0.410467      4.175667
  C      -3.892339     -0.669171      3.661009
  O      -4.850733     -0.475074      2.876702
  C      -3.516959     -2.051995      4.050672
  C      -3.713103     -3.094829      3.131988
  C      -3.381902     -4.400063      3.485785
  C      -2.877219     -4.687530      4.757435
  C      -2.708123     -3.645710      5.670476
  Br     -2.051785     -4.019513      7.418128
  C      -3.016362     -2.331049      5.332485
  C      -4.026373      5.573213      4.478014
  N      -4.435804      6.672404      5.004001
  C      -5.321094      7.450174      4.226639
  O      -5.087454      7.769714      3.066342
  C      -6.569764      7.831930      4.947960
  C      -7.662843      8.305602      4.206809
  C      -8.861158      8.603072      4.850578
  C      -8.980460      8.456341      6.236158
  C      -7.879534      8.002806      6.962631
  Br     -8.011817      7.831783      8.859591
  C      -6.679633      7.676818      6.339111
  C      -6.271931      2.702866      5.512792
  N      -7.284596      2.806452      6.311855
  C      -8.458597      3.290568      5.681884
  O      -8.707194      3.123815      4.487966
  C      -9.380726      4.018761      6.595065
  C      -9.276319      3.919648      7.990538
  C     -10.165871      4.618869      8.804074
  C     -11.143455      5.442664      8.242852
  C     -11.225170      5.543451      6.851589
  Br    -12.531529      6.699568      6.078202
  C     -10.369771      4.832801      6.019961
  H      -1.262059     -0.394180      4.614698
  H      -4.118361     -2.867217      2.146357
  H      -3.519564     -5.211454      2.770123
  H      -2.626375     -5.710296      5.037894
  H      -2.909944     -1.540286      6.074156
  H      -4.347212      5.232289      3.484062
  H      -7.557568      8.421225      3.127906
  H      -9.720527      8.953368      4.277233
  H      -9.917961      8.690093      6.739901
  H      -5.828360      7.321042      6.916138
  H      -6.350032      3.009694      4.460091
  H      -8.504834      3.284889      8.423400
  H     -10.095917      4.537500      9.889508
  H     -11.829328      6.004569      8.876599
  H     -10.438160      4.906049      4.935196
  N      -4.072962      2.887710      3.061634
  N      -4.826803      2.072671      2.146740
  H      -5.798858      2.419000      2.101849
  H      -4.854152      1.006827      2.444338
  H      -4.431369      2.161956      1.199072
76
Coordinates from ORCA-job orca E -13839.431769069313
  N      -1.614305      1.689468      4.884627
  Mo     -3.447719      2.729037      4.761475
  N      -5.031686      2.287676      5.909237
  C      -4.878738      1.868737      7.310212
  C      -3.403814      1.701091      7.653253
  N      -2.594419      2.769718      7.018588
  C      -1.126881      2.502348      7.117951
  C      -0.521892      2.055998      5.759042
  C      -2.930877      4.133036      7.506821
  C      -2.604935      5.128218      6.409195
  N      -3.224982      4.667206      5.151316
  H       0.044675      2.880908      5.305307
  H       0.161734      1.203874      5.893290
  H      -0.626564      3.419927      7.450886
  H      -0.953260      1.739879      7.890554
  H      -2.990328      6.125431      6.660298
  H      -1.517945      5.215796      6.250032
  H      -4.007259      4.175805      7.713941
  H      -2.394785      4.364307      8.442282
  H      -5.412796      0.920867      7.479624
  H      -5.371633      2.615098      7.952928
  H      -3.027563      0.743339      7.265572
  H      -3.270134      1.690073      8.749468
  C      -1.957895      0.455932      4.570475
  N      -3.232249      0.409632      4.176704
  C      -3.892046     -0.669831      3.661274
  O      -4.849785     -0.475384      2.876214
  C      -3.517115     -2.052736      4.050919
  C      -3.714299     -3.095632      3.132511
  C      -3.383384     -4.400944      3.486264
  C      -2.877910     -4.688419      4.757601
  C      -2.707734     -3.646537      5.670377
  Br     -2.050295     -4.020370      7.417603
  C      -3.015716     -2.331811      5.332424
  C      -4.029057      5.572592      4.479592
  N      -4.438915      6.671685      5.005508
  C      -5.323601      7.449574      4.227612
  O      -5.089696      7.768129      3.067077
  C      -6.571999      7.832813      4.948597
  C      -7.664420      8.307489      4.207113
  C      -8.862441      8.606691      4.850613
  C      -8.982101      8.460615      6.236236
  C      -7.881854      8.005932      6.963012
  Br     -8.014676      7.835644      8.859994
  C      -6.682247      7.678303      6.339780
  C      -6.271163      2.701052      5.513370
  N      -7.283801      2.805428      6.312426
  C      -8.457544      3.289736      5.682127
  O      -8.705789      3.123224      4.488089
  C      -9.379486      4.018767      6.594861
  C      -9.275137      3.920553      7.990407
  C     -10.164556      4.620492      8.803465
  C     -11.142039      5.444025      8.241678
  C     -11.223727      5.543883      6.850354
  Br    -12.530128      6.699440      6.076197
  C     -10.368371      4.832620      6.019208
  H      -1.260911     -0.393795      4.612657
  H      -4.120118     -2.867972      2.147122
  H      -3.521867     -5.212385      2.770818
  H      -2.627270     -5.711245      5.038030
  H      -2.908441     -1.540979      6.073891
  H      -4.349654      5.231674      3.485543
  H      -7.558866      8.422566      3.128180
  H      -9.721309      8.957812      4.277026
  H      -9.919367      8.695742      6.739774
  H      -5.831493      7.321670      6.917042
  H      -6.349385      3.007180      4.460433
  H      -8.503805      3.285883      8.423673
  H     -10.094628      4.539834      9.888955
  H     -11.827825      6.006463      8.875042
  H     -10.436757      4.905103      4.934392
  N      -4.070065      2.886394      3.060882
  N      -4.823786      2.072042      2.145514
  H      -5.795646      2.418889      2.100240
  H      -4.851904      1.006111      2.443293
  H      -4.427889      2.161137      1.198016
76
Coordinates from ORCA-job orca E -13839.431775549747
  N      -1.616511      1.695076      4.877657
  Mo     -3.457821      2.723078      4.764290
  N      -5.038459      2.273650      5.913819
  C      -4.882538      1.851967      7.313481
  C      -3.406961      1.687084      7.654009
  N      -2.599961      2.758076      7.020532
  C      -1.132568      2.488022      7.117385
  C      -0.525535      2.067083      5.751175
  C      -2.936511      4.119744      7.513248
  C      -2.615609      5.118703      6.418003
  N      -3.239196      4.660515      5.160840
  H       0.025674      2.906399      5.305093
  H       0.172136      1.224501      5.872974
  H      -0.630696      3.397303      7.470213
  H      -0.962028      1.709524      7.874573
  H      -3.000930      6.114864      6.673472
  H      -1.529342      5.208095      6.254975
  H      -4.012414      4.160273      7.723208
  H      -2.398913      4.349472      8.448197
  H      -5.413257      0.901880      7.481011
  H      -5.376564      2.595345      7.958727
  H      -3.029785      0.730810      7.263696
  H      -3.271347      1.673455      8.749985
  C      -1.955902      0.460650      4.563243
  N      -3.232333      0.410566      4.175626
  C      -3.891093     -0.671432      3.664187
  O      -4.856158     -0.481223      2.887159
  C      -3.506030     -2.053052      4.048546
  C      -3.703101     -3.095255      3.129334
  C      -3.363040     -4.399434      3.478651
  C      -2.848603     -4.686579      4.746462
  C      -2.678684     -3.645577      5.660299
  Br     -2.009142     -4.019069      7.402929
  C      -2.995616     -2.331893      5.326558
  C      -4.043454      5.567733      4.492167
  N      -4.455631      6.663851      5.022729
  C      -5.334207      7.447322      4.243610
  O      -5.090228      7.776464      3.088043
  C      -6.588714      7.824516      4.957062
  C      -7.671830      8.313235      4.211007
  C      -8.875604      8.607097      4.846167
  C      -9.010662      8.440589      6.228098
  C      -7.919882      7.970993      6.959629
  Br     -8.074413      7.769943      8.851909
  C      -6.714323      7.649748      6.344496
  C      -6.279591      2.685756      5.521240
  N      -7.290590      2.787690      6.322414
  C      -8.467864      3.265245      5.694307
  O      -8.712353      3.105252      4.498453
  C      -9.369886      4.030450      6.597460
  C      -9.258752      3.958550      7.994145
  C     -10.130775      4.690227      8.797979
  C     -11.097724      5.518740      8.225338
  C     -11.185540      5.592758      6.832836
  Br    -12.478855      6.752359      6.043103
  C     -10.347106      4.850786      6.011306
  H      -1.257279     -0.387777      4.603542
  H      -4.116009     -2.867864      2.146804
  H      -3.501308     -5.210241      2.762441
  H      -2.590880     -5.708600      5.023439
  H      -2.888117     -1.541829      6.068805
  H      -4.362263      5.231345      3.496055
  H      -7.554512      8.443679      3.135049
  H      -9.727224      8.969311      4.268695
  H      -9.952816      8.670210      6.724987
  H      -5.871212      7.281103      6.925410
  H      -6.360902      2.990200      4.468167
  H      -8.496906      3.318155      8.435704
  H     -10.056343      4.629277      9.884462
  H     -11.770996      6.103952      8.851406
  H     -10.422018      4.901617      4.925692
  N      -4.094982      2.883918      3.069249
  N      -4.838132      2.062489      2.151552
  H      -5.816856      2.390613      2.114281
  H      -4.842994      0.993502      2.440729
  H      -4.449690      2.167560      1.202580
76
Coordinates from ORCA-job orca E -13839.431240412723
  N      -1.627346      1.702446      4.845548
  Mo     -3.481625      2.706870      4.759680
  N      -5.044192      2.243836      5.929515
  C      -4.872364      1.839442      7.331799
  C      -3.392460      1.685530      7.657025
  N      -2.593760      2.752132      7.005644
  C      -1.126677      2.472746      7.085595
  C      -0.530647      2.099437      5.699695
  C      -2.922376      4.116282      7.496664
  C      -2.624939      5.110922      6.392160
  N      -3.274480      4.646930      5.151162
  H      -0.024745      2.968265      5.256969
  H       0.202963      1.284174      5.792165
  H      -0.615014      3.362456      7.472423
  H      -0.958531      1.662793      7.809806
  H      -3.004865      6.108046      6.652377
  H      -1.542602      5.200061      6.204473
  H      -3.994355      4.155575      7.725566
  H      -2.369931      4.352455      8.421178
  H      -5.393427      0.886665      7.513853
  H      -5.365110      2.585736      7.974544
  H      -3.017739      0.727116      7.269694
  H      -3.243083      1.679944      8.751342
  C      -1.958460      0.463217      4.543504
  N      -3.241365      0.400281      4.181861
  C      -3.899790     -0.689425      3.687233
  O      -4.878969     -0.510729      2.925103
  C      -3.495727     -2.066130      4.069449
  C      -3.699564     -3.113725      3.157891
  C      -3.341814     -4.413397      3.506352
  C      -2.803054     -4.690826      4.766213
  C      -2.626766     -3.644806      5.673141
  Br     -1.924558     -4.005300      7.405529
  C      -2.961017     -2.335353      5.339650
  C      -4.092101      5.551269      4.496403
  N      -4.483825      6.653334      5.030560
  C      -5.372500      7.442199      4.268661
  O      -5.163184      7.746008      3.099270
  C      -6.576401      7.886023      5.029196
  C      -7.670765      8.408279      4.323251
  C      -8.827576      8.772724      5.007261
  C      -8.903160      8.644204      6.397883
  C      -7.801583      8.138854      7.088139
  Br     -7.872423      7.989406      8.990007
  C      -6.643245      7.747403      6.424669
  C      -6.294643      2.622663      5.533262
  N      -7.310296      2.709486      6.330518
  C      -8.502807      3.116518      5.682084
  O      -8.720428      2.926772      4.485328
  C      -9.407406      3.937210      6.532677
  C      -9.299373      3.958103      7.931407
  C     -10.180444      4.732661      8.683479
  C     -11.155634      5.510153      8.055629
  C     -11.239821      5.492359      6.661376
  Br    -12.553515      6.571892      5.795480
  C     -10.389695      4.709096      5.891924
  H      -1.251590     -0.378690      4.573566
  H      -4.131396     -2.893769      2.181772
  H      -3.485060     -5.228255      2.795754
  H      -2.531626     -5.709472      5.042621
  H      -2.847902     -1.541248      6.076776
  H      -4.436355      5.211177      3.510025
  H      -7.599173      8.510553      3.240270
  H      -9.688211      9.162382      4.462009
  H      -9.808478      8.929201      6.932999
  H      -5.790705      7.353268      6.974276
  H      -6.386545      2.893372      4.471866
  H      -8.534830      3.352671      8.415635
  H     -10.110086      4.741969      9.771987
  H     -11.838888      6.124991      8.640773
  H     -10.466475      4.683256      4.805553
  N      -4.146386      2.854564      3.074007
  N      -4.883719      2.016588      2.167624
  H      -5.870650      2.321036      2.145536
  H      -4.857632      0.946907      2.457237
  H      -4.513345      2.131768      1.212549
76
Coordinates from ORCA-job orca E -13839.431840978559
  N      -1.620300      1.699176      4.843668
  Mo     -3.466401      2.715910      4.753951
  N      -5.033973      2.267961      5.922866
  C      -4.868681      1.872149      7.328314
  C      -3.391215      1.704321      7.655778
  N      -2.579628      2.759586      7.001346
  C      -1.115551      2.464133      7.084082
  C      -0.521148      2.093605      5.695785
  C      -2.894796      4.128718      7.486180
  C      -2.585323      5.114846      6.377583
  N      -3.242185      4.655012      5.139660
  H      -0.015850      2.962514      5.252983
  H       0.211748      1.277544      5.785540
  H      -0.594852      3.344850      7.479264
  H      -0.958548      1.646381      7.801916
  H      -2.951146      6.117922      6.634948
  H      -1.501991      5.187180      6.188206
  H      -3.966810      4.179857      7.712657
  H      -2.341401      4.363243      8.410492
  H      -5.401467      0.927261      7.517176
  H      -5.353650      2.628968      7.964714
  H      -3.026856      0.740268      7.272237
  H      -3.243265      1.701573      8.750329
  C      -1.957156      0.461663      4.543474
  N      -3.237349      0.405506      4.175830
  C      -3.897661     -0.681923      3.679445
  O      -4.862906     -0.499761      2.900489
  C      -3.506121     -2.059534      4.071631
  C      -3.699213     -3.108486      3.159426
  C      -3.352787     -4.408721      3.516999
  C      -2.836404     -4.685235      4.786406
  C      -2.671291     -3.637696      5.693676
  Br     -2.000338     -3.996893      7.438796
  C      -2.994453     -2.327697      5.351505
  C      -4.059182      5.564136      4.490463
  N      -4.447462      6.663184      5.032566
  C      -5.344026      7.456838      4.284542
  O      -5.146957      7.766001      3.114568
  C      -6.561541      7.859670      5.046259
  C      -7.667183      8.361537      4.343138
  C      -8.835332      8.686974      5.027358
  C      -8.912049      8.538953      6.415906
  C      -7.799960      8.053499      7.103592
  Br     -7.873915      7.877166      9.003076
  C      -6.629448      7.701138      6.439558
  C      -6.280890      2.652995      5.522349
  N      -7.296280      2.757961      6.318421
  C      -8.482258      3.173703      5.661614
  O      -8.736576      2.906947      4.487343
  C      -9.405524      3.969701      6.515643
  C      -9.280180      4.012143      7.912448
  C     -10.174504      4.769951      8.666193
  C     -11.181902      5.507780      8.041234
  C     -11.284252      5.467797      6.648708
  Br    -12.643016      6.493675      5.786823
  C     -10.420451      4.700938      5.877964
  H      -1.253924     -0.383049      4.576387
  H      -4.113692     -2.889311      2.175663
  H      -3.487518     -5.224762      2.806122
  H      -2.573931     -5.704281      5.069797
  H      -2.891211     -1.532289      6.088796
  H      -4.412841      5.225429      3.506815
  H      -7.594968      8.479089      3.261743
  H      -9.704039      9.060907      4.484021
  H      -9.826095      8.794350      6.951229
  H      -5.768619      7.322488      6.987130
  H      -6.369238      2.920194      4.459895
  H      -8.489652      3.438570      8.393860
  H     -10.089720      4.797014      9.753460
  H     -11.875965      6.109896      8.626814
  H     -10.510244      4.658267      4.793141
  N      -4.125589      2.869673      3.066721
  N      -4.907334      2.055333      2.175540
  H      -5.868859      2.429652      2.126267
  H      -4.967661      0.998024      2.501785
  H      -4.515314      2.110465      1.223798
76
Coordinates from ORCA-job orca E -13839.431063031650
  N      -1.617493      1.700957      4.852739
  Mo     -3.459270      2.721155      4.747140
  N      -5.044899      2.280155      5.895086
  C      -4.902321      1.884075      7.302812
  C      -3.432270      1.700238      7.649461
  N      -2.602734      2.749822      7.007816
  C      -1.141656      2.439812      7.106731
  C      -0.529794      2.093563      5.720248
  C      -2.911386      4.120736      7.491610
  C      -2.580535      5.107094      6.388133
  N      -3.229102      4.657371      5.141627
  H      -0.028033      2.972389      5.292892
  H       0.209635      1.282997      5.807643
  H      -0.618418      3.306131      7.530813
  H      -1.003971      1.603614      7.806273
  H      -2.938780      6.112939      6.644785
  H      -1.494342      5.168304      6.211045
  H      -3.985732      4.180572      7.706154
  H      -2.366046      4.348192      8.422516
  H      -5.449872      0.946620      7.486665
  H      -5.385841      2.648202      7.931815
  H      -3.072607      0.733331      7.268671
  H      -3.299345      1.694463      8.745861
  C      -1.954163      0.464778      4.544319
  N      -3.233388      0.411701      4.169163
  C      -3.898739     -0.674616      3.675923
  O      -4.883966     -0.491011      2.922713
  C      -3.509593     -2.051862      4.071616
  C      -3.725630     -3.106566      3.171339
  C      -3.381076     -4.406144      3.533066
  C      -2.843502     -4.675964      4.795114
  C      -2.654953     -3.622299      5.690601
  Br     -1.953758     -3.971928      7.425825
  C      -2.975955     -2.312974      5.343854
  C      -4.039405      5.570325      4.488677
  N      -4.441124      6.663651      5.032304
  C      -5.337414      7.451902      4.278523
  O      -5.125427      7.776784      3.115503
  C      -6.578067      7.820378      5.020116
  C      -7.681288      8.302206      4.299458
  C      -8.871375      8.590057      4.962154
  C      -8.972643      8.425385      6.347184
  C      -7.862682      7.961481      7.053105
  Br     -7.969351      7.768023      8.949544
  C      -6.670390      7.645365      6.410015
  C      -6.282618      2.688632      5.489258
  N      -7.295756      2.817572      6.284609
  C      -8.461775      3.300269      5.638107
  O      -8.754423      3.022407      4.475528
  C      -9.383862      4.049023      6.535315
  C      -9.241073      4.032988      7.930924
  C     -10.125968      4.757570      8.727280
  C     -11.140383      5.521271      8.146618
  C     -11.259611      5.540584      6.754749
  Br    -12.616997      6.616248      5.953679
  C     -10.407793      4.804506      5.941521
  H      -1.253075     -0.381573      4.582335
  H      -4.156553     -2.892583      2.193574
  H      -3.533895     -5.226927      2.831359
  H      -2.582227     -5.694366      5.081832
  H      -2.853197     -1.512159      6.072269
  H      -4.383190      5.234074      3.500627
  H      -7.590291      8.431927      3.220869
  H      -9.738048      8.947512      4.404588
  H      -9.903186      8.653746      6.866239
  H      -5.811506      7.282893      6.971366
  H      -6.357036      2.980428      4.432799
  H      -8.442232      3.443087      8.377719
  H     -10.025708      4.741124      9.813290
  H     -11.826244      6.099353      8.765681
  H     -10.507414      4.811955      4.856803
  N      -4.100651      2.885854      3.054122
  N      -4.810255      2.048623      2.123669
  H      -5.803840      2.329805      2.096576
  H      -4.758762      0.975473      2.388459
  H      -4.432001      2.191826      1.175686
76
Coordinates from ORCA-job orca E -13839.432642031225
  N      -1.621159      1.709678      4.854629
  Mo     -3.478514      2.702188      4.749783
  N      -5.062169      2.242659      5.893884
  C      -4.918275      1.847510      7.301793
  C      -3.447558      1.674906      7.651822
  N      -2.624188      2.731633      7.012967
  C      -1.161754      2.428677      7.113793
  C      -0.542429      2.121448      5.723986
  C      -2.943098      4.099647      7.499071
  C      -2.621415      5.091486      6.397492
  N      -3.269009      4.639411      5.150631
  H      -0.068618      3.021128      5.307747
  H       0.221830      1.332795      5.799850
  H      -0.644199      3.285087      7.565268
  H      -1.024717      1.573537      7.789693
  H      -2.985978      6.094334      6.656931
  H      -1.535930      5.160790      6.218995
  H      -4.017881      4.150444      7.714690
  H      -2.399159      4.329742      8.430182
  H      -5.458679      0.905714      7.484970
  H      -5.408588      2.608123      7.929919
  H      -3.079916      0.711171      7.270979
  H      -3.316981      1.668680      8.748449
  C      -1.941495      0.468392      4.547800
  N      -3.219873      0.400289      4.168565
  C      -3.868745     -0.692194      3.666111
  O      -4.839280     -0.517191      2.892587
  C      -3.467441     -2.066608      4.059845
  C      -3.655857     -3.118552      3.150146
  C      -3.300589     -4.415879      3.509733
  C      -2.779521     -4.686515      4.778499
  C      -2.618298     -3.636013      5.682976
  Br     -1.940272     -3.987216      7.427007
  C      -2.950308     -2.328782      5.338723
  C      -4.083370      5.546263      4.494526
  N      -4.490679      6.641746      5.030130
  C      -5.380770      7.422304      4.261712
  O      -5.155753      7.742443      3.099688
  C      -6.613719      7.824480      4.998549
  C      -7.707876      8.316530      4.270994
  C      -8.892311      8.635693      4.929464
  C      -8.995714      8.494104      6.316904
  C      -7.894004      8.020917      7.029688
  Br     -8.000511      7.863462      8.929540
  C      -6.708439      7.672320      6.390940
  C      -6.302921      2.646675      5.491291
  N      -7.316163      2.758515      6.288754
  C      -8.484915      3.253066      5.658024
  O      -8.735187      3.080664      4.465302
  C      -9.372909      4.040390      6.557287
  C      -9.261447      3.975571      7.954271
  C     -10.116111      4.731183      8.754570
  C     -11.064833      5.577505      8.177704
  C     -11.149075      5.648461      6.784816
  Br    -12.405786      6.844175      5.990233
  C     -10.330570      4.880529      5.966624
  H      -1.230209     -0.369502      4.585534
  H      -4.074337     -2.904069      2.167088
  H      -3.432047     -5.234307      2.800959
  H      -2.509954     -5.703295      5.063367
  H      -2.848997     -1.530957      6.073503
  H      -4.419033      5.207372      3.504633
  H      -7.614945      8.428451      3.190581
  H      -9.752553      9.000618      4.366677
  H      -9.921391      8.747690      6.832984
  H      -5.855963      7.303093      6.957626
  H      -6.379036      2.949316      4.438155
  H      -8.513591      3.320890      8.398888
  H     -10.041834      4.675199      9.841185
  H     -11.726679      6.178842      8.801142
  H     -10.404417      4.927974      4.880850
  N      -4.123299      2.862449      3.057238
  N      -4.850892      2.027299      2.138600
  H      -5.832326      2.345584      2.088732
  H      -4.849133      0.963285      2.435274
  H      -4.454506      2.129099      1.192557
76
Coordinates from ORCA-job orca E -13839.432738348278
  N      -1.625197      1.715257      4.818882
  Mo     -3.485274      2.703545      4.747530
  N      -5.051330      2.254737      5.920523
  C      -4.888705      1.880218      7.332290
  C      -3.414000      1.697783      7.660430
  N      -2.588916      2.737727      6.996801
  C      -1.129633      2.412305      7.072844
  C      -0.534191      2.140616      5.665550
  C      -2.882401      4.112631      7.478329
  C      -2.574699      5.092708      6.363658
  N      -3.258225      4.641390      5.136831
  H      -0.094705      3.057675      5.250042
  H       0.252201      1.371678      5.713083
  H      -0.592017      3.243137      7.548155
  H      -0.999528      1.531080      7.716011
  H      -2.919386      6.102042      6.625880
  H      -1.493261      5.146157      6.157718
  H      -3.951659      4.176436      7.715879
  H      -2.317101      4.344548      8.396033
  H      -5.432390      0.944960      7.537548
  H      -5.363883      2.653218      7.956689
  H      -3.063451      0.726310      7.283242
  H      -3.264716      1.700766      8.754736
  C      -1.950607      0.472180      4.527438
  N      -3.236057      0.403737      4.174859
  C      -3.895024     -0.690319      3.689579
  O      -4.871643     -0.517650      2.923416
  C      -3.487860     -2.063534      4.081391
  C      -3.687040     -3.117880      3.176784
  C      -3.326640     -4.414101      3.535267
  C      -2.789968     -4.681249      4.798267
  C      -2.618465     -3.628476      5.698232
  Br     -1.919671     -3.974895      7.434961
  C      -2.955284     -2.322306      5.354665
  C      -4.082095      5.554737      4.504328
  N      -4.456823      6.654191      5.055659
  C      -5.350592      7.459777      4.317970
  O      -5.157372      7.775682      3.148929
  C      -6.561503      7.865775      5.088039
  C      -7.659973      8.396994      4.395281
  C      -8.822424      8.727536      5.086488
  C      -8.900806      8.553542      6.471951
  C      -7.796867      8.036254      7.149321
  Br     -7.874542      7.819108      9.044716
  C      -6.631543      7.680488      6.477910
  C      -6.300269      2.633571      5.516980
  N      -7.313508      2.746488      6.314277
  C      -8.507327      3.137694      5.657777
  O      -8.762045      2.850854      4.488284
  C      -9.416073      3.972985      6.490146
  C      -9.268237      4.076365      7.881492
  C     -10.152468      4.863980      8.616303
  C     -11.173285      5.570318      7.976911
  C     -11.297866      5.470173      6.589149
  Br    -12.675185      6.452681      5.706663
  C     -10.442748      4.674465      5.837953
  H      -1.239182     -0.365890      4.554234
  H      -4.117612     -2.905972      2.198346
  H      -3.466214     -5.234368      2.830186
  H      -2.516533     -5.697230      5.082365
  H      -2.845906     -1.522613      6.086230
  H      -4.449558      5.222581      3.523439
  H      -7.586644      8.533933      3.316242
  H      -9.685899      9.124250      4.551029
  H      -9.810602      8.812046      7.012820
  H      -5.777033      7.276564      7.017266
  H      -6.393546      2.880347      4.450308
  H      -8.468669      3.525561      8.374366
  H     -10.049968      4.938234      9.699692
  H     -11.862805      6.191104      8.548456
  H     -10.550636      4.584308      4.757680
  N      -4.163151      2.857920      3.067288
  N      -4.920321      2.022159      2.173532
  H      -5.894449      2.363082      2.128621
  H      -4.941906      0.964034      2.492945
  H      -4.533356      2.096413      1.220985
76
Coordinates from ORCA-job orca E -13839.433321924780
  N      -1.626316      1.717730      4.814557
  Mo     -3.491841      2.693927      4.733610
  N      -5.067630      2.249116      5.895388
  C      -4.918460      1.885668      7.311632
  C      -3.448323      1.696373      7.653028
  N      -2.611433      2.728568      6.991294
  C      -1.154610      2.392437      7.077006
  C      -0.546408      2.153139      5.670216
  C      -2.898825      4.107596      7.464720
  C      -2.579315      5.081383      6.347109
  N      -3.264283      4.631872      5.120358
  H      -0.124604      3.084202      5.267767
  H       0.255843      1.400314      5.712041
  H      -0.616227      3.205000      7.582782
  H      -1.039349      1.491627      7.695047
  H      -2.915091      6.094632      6.605402
  H      -1.496839      5.123231      6.144057
  H      -3.969088      4.179088      7.695967
  H      -2.336876      4.340074      8.384375
  H      -5.471204      0.956731      7.521361
  H      -5.392827      2.667835      7.925240
  H      -3.100921      0.721046      7.282805
  H      -3.308552      1.703571      8.748555
  C      -1.943242      0.472325      4.524045
  N      -3.227240      0.396070      4.166628
  C      -3.880155     -0.704530      3.687305
  O      -4.864229     -0.542395      2.928611
  C      -3.464526     -2.072566      4.088205
  C      -3.661186     -3.134974      3.192592
  C      -3.292611     -4.426367      3.560062
  C      -2.750239     -4.680680      4.823292
  C      -2.581305     -3.619921      5.714302
  Br     -1.874685     -3.948839      7.451325
  C      -2.926292     -2.318322      5.361626
  C      -4.093562      5.542885      4.491173
  N      -4.473705      6.639163      5.044758
  C      -5.388355      7.430922      4.317926
  O      -5.212062      7.752099      3.147755
  C      -6.586920      7.835253      5.108293
  C      -7.704273      8.348972      4.432793
  C      -8.856234      8.674110      5.143895
  C      -8.904370      8.514881      6.532530
  C      -7.780899      8.017721      7.192799
  Br     -7.813227      7.830728      9.092792
  C      -6.626640      7.664725      6.501236
  C      -6.312716      2.633580      5.484635
  N      -7.326900      2.759752      6.278468
  C      -8.508891      3.183850      5.621295
  O      -8.769302      2.905542      4.451166
  C      -9.410440      4.015634      6.464971
  C      -9.270734      4.086268      7.859131
  C     -10.142963      4.877324      8.604532
  C     -11.141373      5.621587      7.973029
  C     -11.256444      5.555290      6.582313
  Br    -12.595175      6.598632      5.710373
  C     -10.416194      4.753797      5.820529
  H      -1.227797     -0.362000      4.557827
  H      -4.096248     -2.933173      2.214028
  H      -3.430172     -5.252922      2.861972
  H      -2.470382     -5.692900      5.114419
  H      -2.818603     -1.512191      6.086410
  H      -4.468068      5.205898      3.514549
  H      -7.654429      8.474744      3.351063
  H      -9.734316      9.056708      4.622037
  H      -9.804752      8.772425      7.089583
  H      -5.756513      7.277009      7.027372
  H      -6.397050      2.889497      4.419738
  H      -8.486399      3.508568      8.345652
  H     -10.046345      4.926963      9.689763
  H     -11.820092      6.246967      8.552649
  H     -10.515606      4.691868      4.737491
  N      -4.165395      2.849949      3.051436
  N      -4.905755      2.006524      2.149569
  H      -5.884524      2.333024      2.099931
  H      -4.911693      0.946570      2.461898
  H      -4.513861      2.091345      1.200015
76
Coordinates from ORCA-job orca E -13839.433453781123
  N      -1.619571      1.728547      4.828578
  Mo     -3.492516      2.687616      4.732079
  N      -5.083556      2.250455      5.877271
  C      -4.953883      1.900620      7.299167
  C      -3.491080      1.698877      7.660324
  N      -2.636864      2.720392      7.002880
  C      -1.184190      2.370027      7.101981
  C      -0.557968      2.178273      5.699709
  C      -2.915994      4.104819      7.466445
  C      -2.581051      5.072255      6.346204
  N      -3.264620      4.625388      5.117035
  H      -0.162233      3.128784      5.316565
  H       0.267364      1.450206      5.735801
  H      -0.646433      3.154669      7.652165
  H      -1.089995      1.441277      7.680227
  H      -2.907710      6.089568      6.599658
  H      -1.497002      5.101793      6.150139
  H      -3.987329      4.186687      7.690279
  H      -2.357540      4.336776      8.388457
  H      -5.521358      0.981755      7.513995
  H      -5.425466      2.695905      7.898082
  H      -3.148659      0.718566      7.298840
  H      -3.365925      1.710957      8.757489
  C      -1.926351      0.479683      4.540015
  N      -3.207093      0.396969      4.168098
  C      -3.853289     -0.701653      3.674426
  O      -4.824641     -0.533315      2.901226
  C      -3.443484     -2.072001      4.073905
  C      -3.625126     -3.128927      3.168695
  C      -3.262127     -4.422471      3.534175
  C      -2.740287     -4.684465      4.804474
  C      -2.586468     -3.629193      5.704615
  Br     -1.908499     -3.968658      7.451109
  C      -2.926176     -2.325559      5.354421
  C      -4.095380      5.533197      4.484670
  N      -4.482972      6.630398      5.031251
  C      -5.403379      7.407822      4.296402
  O      -5.232517      7.710315      3.120556
  C      -6.618224      7.790282      5.072842
  C      -7.745713      8.258953      4.381621
  C      -8.911946      8.560912      5.079438
  C      -8.963937      8.425813      6.470385
  C      -7.829974      7.975697      7.146493
  Br     -7.865393      7.830929      9.050247
  C      -6.661973      7.643090      6.468236
  C      -6.322106      2.650740      5.460264
  N      -7.333632      2.795019      6.253979
  C      -8.498668      3.280460      5.610278
  O      -8.763955      3.053740      4.430267
  C      -9.386271      4.087728      6.491759
  C      -9.259415      4.070980      7.888738
  C     -10.113839      4.843971      8.672688
  C     -11.077382      5.660532      8.077994
  C     -11.176422      5.684405      6.684374
  Br    -12.450670      6.843777      5.864483
  C     -10.359082      4.897380      5.883422
  H      -1.206039     -0.350153      4.580725
  H      -4.044258     -2.921257      2.184464
  H      -3.387980     -5.244764      2.828866
  H      -2.464771     -5.698366      5.093856
  H      -2.831056     -1.524095      6.085941
  H      -4.464583      5.191707      3.507536
  H      -7.692598      8.366707      3.298103
  H      -9.797849      8.907129      4.545418
  H      -9.874531      8.668185      7.017702
  H      -5.783539      7.292405      7.006385
  H      -6.396218      2.921860      4.398822
  H      -8.499437      3.440050      8.346915
  H     -10.027024      4.825862      9.759521
  H     -11.740332      6.274218      8.688164
  H     -10.444275      4.908293      4.797502
  N      -4.153275      2.838962      3.044295
  N      -4.859824      1.970626      2.136458
  H      -5.847781      2.265878      2.076126
  H      -4.832394      0.912897      2.449370
  H      -4.460534      2.065641      1.191017
76
Coordinates from ORCA-job orca E -13839.433962519834
  N      -1.630449      1.731131      4.803129
  Mo     -3.512398      2.674972      4.722113
  N      -5.101567      2.239081      5.871029
  C      -4.970506      1.897881      7.295348
  C      -3.508789      1.685924      7.654016
  N      -2.648175      2.699042      6.992296
  C      -1.198332      2.334145      7.082966
  C      -0.573306      2.189010      5.675592
  C      -2.913616      4.085915      7.456351
  C      -2.578596      5.050819      6.334136
  N      -3.276353      4.611093      5.110621
  H      -0.204682      3.156712      5.309018
  H       0.271078      1.482322      5.693581
  H      -0.653953      3.090083      7.666327
  H      -1.115223      1.381157      7.621997
  H      -2.892877      6.071195      6.590973
  H      -1.496009      5.069447      6.129508
  H      -3.982958      4.176148      7.686476
  H      -2.347849      4.314240      8.374802
  H      -5.544633      0.985069      7.518056
  H      -5.434566      2.700754      7.889976
  H      -3.175158      0.702379      7.292971
  H      -3.381179      1.698796      8.750894
  C      -1.930173      0.480264      4.517154
  N      -3.214497      0.387058      4.160083
  C      -3.856486     -0.723217      3.686259
  O      -4.847463     -0.575923      2.934254
  C      -3.421218     -2.084117      4.090128
  C      -3.608033     -3.152316      3.199301
  C      -3.220611     -4.437305      3.569845
  C      -2.668954     -4.679654      4.831441
  C      -2.509940     -3.613420      5.717696
  Br     -1.790979     -3.926294      7.452667
  C      -2.873782     -2.317876      5.361831
  C      -4.111136      5.523746      4.491290
  N      -4.489333      6.618988      5.048265
  C      -5.409544      7.407572      4.325091
  O      -5.235007      7.735005      3.156451
  C      -6.610816      7.802303      5.116271
  C      -7.730748      8.311196      4.441386
  C      -8.885397      8.626928      5.152195
  C      -8.933445      8.463533      6.540223
  C      -7.807348      7.971806      7.200190
  Br     -7.838524      7.781896      9.100142
  C      -6.650599      7.627285      6.508583
  C      -6.342107      2.634398      5.453380
  N      -7.351972      2.783068      6.248203
  C      -8.525004      3.242953      5.600269
  O      -8.795641      2.985790      4.427741
  C      -9.404202      4.080985      6.461090
  C      -9.260725      4.118080      7.856069
  C     -10.108208      4.918386      8.619966
  C     -11.082578      5.707451      8.006039
  C     -11.199291      5.676305      6.613990
  Br    -12.490589      6.795813      5.766061
  C     -10.387301      4.863285      5.833943
  H      -1.204672     -0.345168      4.554653
  H      -4.050262     -2.960005      2.222056
  H      -3.350401     -5.268259      2.875487
  H      -2.374262     -5.686970      5.124914
  H      -2.773430     -1.507654      6.083004
  H      -4.488969      5.190033      3.514725
  H      -7.680947      8.440152      3.360031
  H      -9.765870      9.004423      4.630619
  H      -9.835526      8.714626      7.097483
  H      -5.778206      7.243866      7.034116
  H      -6.421029      2.889522      4.388341
  H      -8.492824      3.507932      8.328905
  H     -10.008127      4.942640      9.705562
  H     -11.740755      6.341489      8.600202
  H     -10.486200      4.831535      4.749579
  N      -4.187846      2.837160      3.040444
  N      -4.904350      1.978515      2.130637
  H      -5.888011      2.287425      2.069418
  H      -4.891926      0.918764      2.440378
  H      -4.502903      2.071236      1.185875
76
Coordinates from ORCA-job orca E -13839.434200686346
  N      -1.634475      1.737446      4.785088
  Mo     -3.527875      2.661618      4.716741
  N      -5.111037      2.232073      5.876004
  C      -4.974913      1.911059      7.304934
  C      -3.512913      1.696278      7.660096
  N      -2.650393      2.698068      6.983985
  C      -1.202504      2.325242      7.066600
  C      -0.580595      2.205631      5.656644
  C      -2.904940      4.090629      7.436728
  C      -2.574858      5.044740      6.303744
  N      -3.287588      4.600024      5.091218
  H      -0.230891      3.182472      5.296368
  H       0.276489      1.514197      5.665194
  H      -0.653316      3.062898      7.668755
  H      -1.126388      1.357939      7.580716
  H      -2.880120      6.069016      6.556135
  H      -1.494466      5.054790      6.088437
  H      -3.971889      4.188492      7.674130
  H      -2.330602      4.324422      8.348466
  H      -5.552956      1.004897      7.543761
  H      -5.432571      2.724785      7.889572
  H      -3.185608      0.707730      7.306995
  H      -3.381152      1.719381      8.756342
  C      -1.926756      0.483089      4.508324
  N      -3.211981      0.379851      4.157944
  C      -3.848850     -0.735583      3.689198
  O      -4.841904     -0.595343      2.938956
  C      -3.403577     -2.092846      4.094699
  C      -3.582759     -3.163488      3.205275
  C      -3.186059     -4.445167      3.577493
  C      -2.632716     -4.681938      4.839420
  C      -2.481583     -3.613492      5.724373
  Br     -1.760548     -3.918880      7.459848
  C      -2.854756     -2.321064      5.366822
  C      -4.135117      5.509160      4.484775
  N      -4.501762      6.605165      5.047817
  C      -5.443781      7.390391      4.349116
  O      -5.305101      7.712572      3.174272
  C      -6.612382      7.801461      5.180240
  C      -7.753367      8.312252      4.543035
  C      -8.877316      8.645729      5.294022
  C      -8.873579      8.498147      6.684755
  C      -7.726589      8.005167      7.306634
  Br     -7.685108      7.839148      9.208667
  C      -6.600147      7.642771      6.575093
  C      -6.354694      2.614503      5.454024
  N      -7.364988      2.773179      6.245893
  C      -8.542499      3.198354      5.581972
  O      -8.815062      2.888851      4.422672
  C      -9.425173      4.067782      6.407061
  C      -9.283301      4.164913      7.799281
  C     -10.132047      4.997359      8.526699
  C     -11.105898      5.758746      7.877849
  C     -11.222721      5.665321      6.488737
  Br    -12.516906      6.742638      5.592003
  C     -10.409136      4.820166      5.745734
  H      -1.195159     -0.336874      4.545038
  H      -4.026397     -2.975666      2.227786
  H      -3.309820     -5.277921      2.884198
  H      -2.330776     -5.686737      5.134150
  H      -2.760507     -1.509219      6.087067
  H      -4.534725      5.170792      3.518498
  H      -7.743965      8.429342      3.459228
  H      -9.774089      9.024809      4.802379
  H      -9.751577      8.763165      7.273162
  H      -5.710844      7.259058      7.071298
  H      -6.437429      2.844262      4.383470
  H      -8.514656      3.577388      8.298748
  H     -10.032969      5.069150      9.610310
  H     -11.763497      6.419189      8.442727
  H     -10.507482      4.740629      4.663750
  N      -4.223160      2.815816      3.042058
  N      -4.939526      1.942387      2.144893
  H      -5.924085      2.247953      2.082300
  H      -4.923288      0.887721      2.467609
  H      -4.540590      2.024562      1.198074
76
Coordinates from ORCA-job orca E -13839.434479839245
  N      -1.638632      1.747398      4.773711
  Mo     -3.544356      2.651248      4.716679
  N      -5.130548      2.227346      5.874759
  C      -4.998648      1.917424      7.306927
  C      -3.540311      1.688789      7.666059
  N      -2.666936      2.679024      6.987168
  C      -1.223382      2.290262      7.065164
  C      -0.595223      2.218321      5.657176
  C      -2.905319      4.075399      7.437457
  C      -2.570916      5.026012      6.302164
  N      -3.292848      4.588000      5.092564
  H      -0.266002      3.209705      5.318208
  H       0.277169      1.546054      5.653648
  H      -0.670308      2.993944      7.704063
  H      -1.163518      1.299448      7.534532
  H      -2.864701      6.053362      6.555452
  H      -1.491473      5.025188      6.083439
  H      -3.970191      4.184783      7.679271
  H      -2.324292      4.304697      8.346175
  H      -5.587894      1.020644      7.553654
  H      -5.447652      2.741706      7.883501
  H      -3.222876      0.695856      7.316346
  H      -3.411257      1.714386      8.762548
  C      -1.923253      0.490840      4.498593
  N      -3.209784      0.378529      4.153998
  C      -3.841750     -0.742134      3.689646
  O      -4.842299     -0.610134      2.948449
  C      -3.381557     -2.095276      4.092032
  C      -3.558213     -3.167794      3.204355
  C      -3.147342     -4.445760      3.573992
  C      -2.582124     -4.677098      4.831676
  C      -2.433497     -3.606986      5.715026
  Br     -1.696152     -3.905139      7.444903
  C      -2.820762     -2.318060      5.359875
  C      -4.138894      5.502081      4.491320
  N      -4.496690      6.600291      5.055888
  C      -5.433769      7.392584      4.358263
  O      -5.299049      7.704030      3.180123
  C      -6.606808      7.799779      5.184901
  C      -7.745969      8.308978      4.543176
  C      -8.873341      8.640909      5.289555
  C      -8.875231      8.492188      6.680127
  C      -7.730133      8.000608      7.306485
  Br     -7.697533      7.830954      9.208365
  C      -6.600071      7.640311      6.579608
  C      -6.374619      2.609763      5.451588
  N      -7.381185      2.777980      6.245974
  C      -8.561668      3.201658      5.586724
  O      -8.841902      2.885651      4.431038
  C      -9.433406      4.084102      6.409902
  C      -9.281431      4.191870      7.800281
  C     -10.119380      5.036277      8.526500
  C     -11.091516      5.799706      7.877640
  C     -11.218931      5.695052      6.490203
  Br    -12.510828      6.774967      5.593640
  C     -10.416700      4.837701      5.748859
  H      -1.186417     -0.324512      4.533516
  H      -4.011047     -2.984335      2.230259
  H      -3.269098     -5.279877      2.881978
  H      -2.269014     -5.679069      5.124368
  H      -2.727759     -1.504977      6.078916
  H      -4.542639      5.167542      3.525465
  H      -7.732210      8.426716      3.459494
  H      -9.768764      9.018591      4.794381
  H      -9.756045      8.755398      7.265048
  H      -5.712251      7.257516      7.079135
  H      -6.459516      2.830150      4.379475
  H      -8.513496      3.603330      8.299630
  H     -10.012266      5.116526      9.608685
  H     -11.739590      6.470705      8.441122
  H     -10.523197      4.749567      4.668320
  N      -4.252139      2.811892      3.047224
  N      -4.959251      1.930123      2.148776
  H      -5.946444      2.226460      2.084519
  H      -4.931889      0.876349      2.469614
  H      -4.559332      2.017026      1.202810
76
Coordinates from ORCA-job orca E -13839.434609081745
  N      -1.642421      1.761998      4.765189
  Mo     -3.569658      2.630631      4.725343
  N      -5.158469      2.210389      5.882487
  C      -5.029709      1.913470      7.318088
  C      -3.575399      1.670547      7.681805
  N      -2.692952      2.649982      6.999528
  C      -1.252964      2.251248      7.069914
  C      -0.614659      2.231537      5.668969
  C      -2.917628      4.049298      7.448833
  C      -2.586111      5.001069      6.312815
  N      -3.310274      4.566270      5.103293
  H      -0.302492      3.236529      5.355566
  H       0.271772      1.577614      5.655970
  H      -0.700571      2.918992      7.747674
  H      -1.206535      1.237255      7.488979
  H      -2.878907      6.028183      6.568014
  H      -1.507341      5.001222      6.093702
  H      -3.979591      4.166784      7.699531
  H      -2.326921      4.273908      8.352592
  H      -5.631316      1.027591      7.574191
  H      -5.468560      2.749589      7.885471
  H      -3.267296      0.673474      7.335857
  H      -3.450128      1.699514      8.778599
  C      -1.914236      0.501442      4.492129
  N      -3.201542      0.373233      4.153667
  C      -3.822429     -0.752690      3.684389
  O      -4.824091     -0.627507      2.944378
  C      -3.343097     -2.102076      4.076531
  C      -3.509512     -3.171169      3.182681
  C      -3.080825     -4.446054      3.542588
  C      -2.507522     -4.678031      4.796502
  C      -2.369097     -3.611722      5.686081
  Br     -1.620711     -3.911239      7.410979
  C      -2.774339     -2.325705      5.340716
  C      -4.151935      5.483266      4.500205
  N      -4.509519      6.582761      5.062373
  C      -5.431337      7.380888      4.350970
  O      -5.265159      7.710110      3.181675
  C      -6.609436      7.805139      5.160986
  C      -7.722081      8.352584      4.504438
  C      -8.855941      8.701288      5.232794
  C      -8.890930      8.528857      6.620122
  C      -7.772188      7.997644      7.261392
  Br     -7.789042      7.785647      9.159157
  C      -6.635556      7.622847      6.552506
  C      -6.403392      2.595082      5.460651
  N      -7.401092      2.781311      6.261814
  C      -8.586749      3.207945      5.614652
  O      -8.887659      2.879920      4.467568
  C      -9.438294      4.106713      6.441714
  C      -9.262403      4.227643      7.828217
  C     -10.080847      5.086775      8.559469
  C     -11.056159      5.852457      7.918367
  C     -11.209014      5.733094      6.534578
  Br    -12.507263      6.814335      5.649340
  C     -10.426674      4.861119      5.789066
  H      -1.166808     -0.304600      4.520236
  H      -3.968508     -2.987394      2.211535
  H      -3.194616     -5.277281      2.845745
  H      -2.180297     -5.677711      5.081500
  H      -2.688644     -1.516041      6.064462
  H      -4.549757      5.151941      3.530831
  H      -7.682859      8.486904      3.423332
  H      -9.731496      9.108595      4.725661
  H      -9.777312      8.803359      7.191033
  H      -5.768640      7.208090      7.063125
  H      -6.493968      2.801076      4.386346
  H      -8.491455      3.637719      8.321275
  H      -9.954790      5.177529      9.638670
  H     -11.686635      6.537834      8.484574
  H     -10.552447      4.761737      4.711578
  N      -4.287873      2.795182      3.060164
  N      -4.977639      1.897692      2.160564
  H      -5.968830      2.178803      2.091359
  H      -4.933019      0.846985      2.482611
  H      -4.574470      1.989128      1.216395
76
Coordinates from ORCA-job orca E -13839.434882576437
  N      -1.649584      1.773593      4.746852
  Mo     -3.595291      2.612895      4.725002
  N      -5.185251      2.199163      5.882817
  C      -5.058021      1.911167      7.320642
  C      -3.606482      1.656526      7.686333
  N      -2.717284      2.626482      6.999994
  C      -1.279729      2.220294      7.063468
  C      -0.632341      2.234994      5.668001
  C      -2.929592      4.028617      7.447165
  C      -2.599015      4.980265      6.309929
  N      -3.324645      4.547479      5.100995
  H      -0.323882      3.246687      5.374027
  H       0.258861      1.587455      5.649353
  H      -0.728262      2.863148      7.765855
  H      -1.241621      1.192474      7.449343
  H      -2.891253      6.007359      6.565965
  H      -1.520723      4.981170      6.090445
  H      -3.989040      4.153699      7.704426
  H      -2.331388      4.249590      8.346909
  H      -5.669744      1.034446      7.583971
  H      -5.487586      2.756375      7.881638
  H      -3.306592      0.655732      7.343903
  H      -3.482908      1.688822      8.783232
  C      -1.911800      0.510451      4.475060
  N      -3.199854      0.367789      4.145950
  C      -3.810833     -0.767622      3.683992
  O      -4.822685     -0.658172      2.956227
  C      -3.308004     -2.108925      4.074025
  C      -3.468159     -3.182242      3.184075
  C      -3.017997     -4.450131      3.542429
  C      -2.429250     -4.671207      4.791151
  C      -2.297396     -3.601134      5.677224
  Br     -1.528149     -3.886279      7.395358
  C      -2.724142     -2.321752      5.333226
  C      -4.164520      5.467226      4.499447
  N      -4.513069      6.570114      5.060581
  C      -5.439778      7.367833      4.354689
  O      -5.297886      7.668529      3.174538
  C      -6.609634      7.797509      5.173517
  C      -7.737021      8.321718      4.523143
  C      -8.861995      8.677415      5.261850
  C      -8.872927      8.536552      6.653180
  C      -7.739777      8.028199      7.287643
  Br     -7.723106      7.862073      9.189958
  C      -6.612257      7.645060      6.568821
  C      -6.429842      2.587359      5.460322
  N      -7.424692      2.785559      6.261599
  C      -8.607047      3.217929      5.612480
  O      -8.908883      2.889222      4.466004
  C      -9.448857      4.131413      6.433236
  C      -9.290591      4.239359      7.822882
  C     -10.099714      5.112612      8.547860
  C     -11.044800      5.907308      7.897000
  C     -11.179870      5.800524      6.510313
  Br    -12.436652      6.920269      5.613340
  C     -10.409286      4.913053      5.770970
  H      -1.156440     -0.288334      4.499250
  H      -3.939165     -3.007168      2.217071
  H      -3.126810     -5.284414      2.848456
  H      -2.085179     -5.665549      5.074973
  H      -2.643185     -1.509445      6.054596
  H      -4.570416      5.134420      3.533992
  H      -7.716021      8.432753      3.438892
  H      -9.748815      9.066696      4.760170
  H      -9.751477      8.818567      7.232409
  H      -5.733597      7.248967      7.074187
  H      -6.520770      2.784401      4.384461
  H      -8.542397      3.627068      8.323679
  H      -9.989117      5.191979      9.629552
  H     -11.665018      6.606405      8.457683
  H     -10.521748      4.822771      4.691184
  N      -4.330882      2.784442      3.067339
  N      -5.012506      1.880479      2.165240
  H      -6.005224      2.155267      2.094343
  H      -4.959843      0.830110      2.484022
  H      -4.607814      1.977093      1.222247
76
Coordinates from ORCA-job orca E -13839.435018686643
  N      -1.659542      1.792406      4.726812
  Mo     -3.625890      2.592401      4.732488
  N      -5.209895      2.168634      5.895358
  C      -5.076596      1.880540      7.332659
  C      -3.623779      1.623983      7.691172
  N      -2.737025      2.593642      7.002232
  C      -1.300924      2.181213      7.053310
  C      -0.650481      2.251650      5.659597
  C      -2.942544      3.994550      7.457151
  C      -2.624639      4.954111      6.322987
  N      -3.354558      4.525501      5.116024
  H      -0.360864      3.276028      5.392436
  H       0.253413      1.622453      5.625259
  H      -0.748191      2.789610      7.784899
  H      -1.267378      1.136987      7.393425
  H      -2.921442      5.977883      6.587275
  H      -1.547724      4.963954      6.096582
  H      -3.998680      4.118785      7.727687
  H      -2.334120      4.210741      8.351104
  H      -5.688390      1.004710      7.598640
  H      -5.502278      2.726310      7.895701
  H      -3.327333      0.623314      7.345211
  H      -3.495096      1.653813      8.787594
  C      -1.907826      0.526697      4.453250
  N      -3.196528      0.367542      4.136305
  C      -3.794965     -0.775789      3.675230
  O      -4.815488     -0.679482      2.958478
  C      -3.272691     -2.110049      4.063621
  C      -3.422057     -3.185818      3.174765
  C      -2.954382     -4.447573      3.532329
  C      -2.358974     -4.660390      4.779335
  C      -2.238445     -3.588379      5.664722
  Br     -1.460487     -3.862715      7.380643
  C      -2.682837     -2.314846      5.321468
  C      -4.185887      5.451100      4.511467
  N      -4.524805      6.558192      5.070585
  C      -5.439298      7.366363      4.360395
  O      -5.296697      7.651157      3.176270
  C      -6.600461      7.823092      5.177014
  C      -7.717006      8.366809      4.523863
  C      -8.832688      8.753546      5.260999
  C      -8.845166      8.623591      6.653446
  C      -7.723018      8.094336      7.290499
  Br     -7.706057      7.946579      9.194353
  C      -6.604867      7.681142      6.573445
  C      -6.457554      2.554341      5.478054
  N      -7.447752      2.757769      6.283322
  C      -8.634704      3.179117      5.635431
  O      -8.948976      2.823707      4.500362
  C      -9.463050      4.119003      6.439986
  C      -9.292633      4.260998      7.825085
  C     -10.089252      5.158663      8.533917
  C     -11.035002      5.942237      7.870650
  C     -11.182286      5.801152      6.488343
  Br    -12.442567      6.902893      5.574249
  C     -10.423143      4.890441      5.765529
  H      -1.141997     -0.262316      4.467630
  H      -3.898356     -3.017305      2.209181
  H      -3.054525     -5.283521      2.839072
  H      -2.001208     -5.650083      5.062492
  H      -2.611113     -1.501426      6.042679
  H      -4.594069      5.120158      3.546420
  H      -7.694603      8.469712      3.438837
  H      -9.710675      9.159732      4.757392
  H      -9.715910      8.931232      7.231609
  H      -5.734037      7.270865      7.080996
  H      -6.554219      2.743773      4.401566
  H      -8.544732      3.656142      8.335339
  H      -9.969486      5.264570      9.612394
  H     -11.645771      6.659758      8.418234
  H     -10.546140      4.772269      4.689597
  N      -4.387736      2.770329      3.086911
  N      -5.054713      1.858022      2.180356
  H      -6.051934      2.116421      2.111915
  H      -4.982750      0.807877      2.492853
  H      -4.652786      1.967694      1.237617
76
Coordinates from ORCA-job orca E -13839.435120600087
  N      -1.668613      1.806902      4.715142
  Mo     -3.653521      2.571570      4.739325
  N      -5.235298      2.139553      5.902357
  C      -5.099051      1.845321      7.337853
  C      -3.644806      1.589722      7.692095
  N      -2.761556      2.562967      7.004187
  C      -1.325790      2.150463      7.051008
  C      -0.667238      2.256474      5.662098
  C      -2.966581      3.961229      7.467712
  C      -2.661932      4.932194      6.339516
  N      -3.385319      4.503737      5.129338
  H      -0.380152      3.286429      5.416484
  H       0.239693      1.631879      5.621274
  H      -0.775878      2.739492      7.800684
  H      -1.292396      1.097761      7.363956
  H      -2.974861      5.949198      6.611777
  H      -1.585327      4.962531      6.112873
  H      -4.020607      4.079630      7.748758
  H      -2.351622      4.173442      8.358050
  H      -5.709345      0.967600      7.600964
  H      -5.524208      2.688250      7.905557
  H      -3.347733      0.590455      7.342647
  H      -3.513434      1.616443      8.788292
  C      -1.905385      0.539519      4.436736
  N      -3.193742      0.366298      4.126953
  C      -3.779437     -0.784692      3.665757
  O      -4.802713     -0.701998      2.951905
  C      -3.236921     -2.111332      4.051991
  C      -3.373772     -3.189300      3.163784
  C      -2.888305     -4.444477      3.520794
  C      -2.287043     -4.648655      4.766444
  C      -2.178635     -3.574703      5.651099
  Br     -1.392002     -3.837374      7.364824
  C      -2.640984     -2.307480      5.308400
  C      -4.207653      5.432008      4.516640
  N      -4.546081      6.541017      5.072472
  C      -5.460923      7.346557      4.359998
  O      -5.322436      7.622365      3.173043
  C      -6.611064      7.822359      5.181226
  C      -7.729153      8.367391      4.531783
  C      -8.836037      8.769258      5.274135
  C      -8.837366      8.654866      6.668064
  C      -7.713186      8.125297      7.301303
  Br     -7.679590      8.001845      9.206656
  C      -6.604324      7.696013      6.579214
  C      -6.482690      2.532432      5.489715
  N      -7.467915      2.746756      6.298054
  C      -8.654207      3.171262      5.651011
  O      -8.985631      2.792216      4.528680
  C      -9.461190      4.141191      6.441393
  C      -9.275488      4.312872      7.821114
  C     -10.052652      5.237994      8.516022
  C     -10.995055      6.017914      7.843577
  C     -11.157695      5.846746      6.466482
  Br    -12.416244      6.939935      5.539575
  C     -10.416825      4.910012      5.757847
  H      -1.131297     -0.241638      4.444536
  H      -3.854688     -3.027654      2.199307
  H      -2.978838     -5.282007      2.828136
  H      -1.915151     -5.633281      5.049059
  H      -2.578530     -1.492913      6.029242
  H      -4.617009      5.098010      3.553259
  H      -7.715545      8.457702      3.445486
  H      -9.715413      9.176142      4.773558
  H      -9.700817      8.975508      7.250241
  H      -5.732223      7.284777      7.083776
  H      -6.581842      2.719206      4.413124
  H      -8.531089      3.709545      8.338361
  H      -9.920929      5.367598      9.590614
  H     -11.591715      6.755430      8.379940
  H     -10.552217      4.767772      4.686316
  N      -4.432904      2.754217      3.102276
  N      -5.082725      1.837422      2.186364
  H      -6.083760      2.080413      2.117504
  H      -4.993474      0.787004      2.490583
  H      -4.680178      1.961943      1.245780
76
Coordinates from ORCA-job orca E -13839.435167993463
  N      -1.678698      1.821127      4.720128
  Mo     -3.681156      2.550795      4.753223
  N      -5.264713      2.101982      5.908079
  C      -5.128387      1.786463      7.338456
  C      -3.672185      1.538427      7.691212
  N      -2.796078      2.526207      7.014445
  C      -1.358448      2.123340      7.065443
  C      -0.686492      2.254729      5.684710
  C      -3.012454      3.917414      7.494176
  C      -2.720689      4.908595      6.380550
  N      -3.423242      4.481169      5.158475
  H      -0.392653      3.287066      5.460297
  H       0.218053      1.626580      5.643120
  H      -0.817976      2.705235      7.827879
  H      -1.318928      1.066618      7.363410
  H      -3.062249      5.913547      6.663801
  H      -1.643412      4.972194      6.163584
  H      -4.066696      4.020943      7.780346
  H      -2.397600      4.123740      8.385860
  H      -5.732005      0.899850      7.586826
  H      -5.560408      2.617453      7.918546
  H      -3.366515      0.545265      7.332242
  H      -3.541375      1.555130      8.787659
  C      -1.902995      0.553672      4.428095
  N      -3.189157      0.368120      4.117045
  C      -3.759004     -0.788175      3.646251
  O      -4.779283     -0.715325      2.927781
  C      -3.199680     -2.108745      4.028777
  C      -3.321885     -3.186220      3.137839
  C      -2.821456     -4.436109      3.492761
  C      -2.219086     -4.635563      4.738653
  C      -2.124528     -3.562222      5.625676
  Br     -1.335083     -3.818169      7.339053
  C      -2.602202     -2.300148      5.285246
  C      -4.221985      5.415373      4.523986
  N      -4.557727      6.532393      5.065818
  C      -5.447210      7.343216      4.327939
  O      -5.284860      7.601130      3.139711
  C      -6.601827      7.850713      5.123340
  C      -7.700271      8.403267      4.447299
  C      -8.813305      8.832298      5.164735
  C      -8.839568      8.738925      6.559927
  C      -7.733596      8.203677      7.219961
  Br     -7.733094      8.110868      9.127326
  C      -6.619837      7.746247      6.523122
  C      -6.510136      2.511693      5.505057
  N      -7.489733      2.724868      6.320707
  C      -8.674225      3.173915      5.687273
  O      -9.020703      2.810012      4.564719
  C      -9.460836      4.145528      6.496158
  C      -9.261798      4.295912      7.876497
  C     -10.018558      5.223784      8.589697
  C     -10.953421      6.027709      7.935138
  C     -11.130295      5.876785      6.557476
  Br    -12.379590      7.000905      5.655087
  C     -10.409794      4.937891      5.830486
  H      -1.121217     -0.219995      4.429926
  H      -3.803458     -3.028359      2.173057
  H      -2.900777     -5.273149      2.798146
  H      -1.835246     -5.616112      5.019455
  H      -2.549856     -1.486452      6.007835
  H      -4.615579      5.081025      3.554320
  H      -7.667215      8.476594      3.360133
  H      -9.677848      9.244679      4.643227
  H      -9.707829      9.080893      7.122506
  H      -5.763096      7.328863      7.048455
  H      -6.611010      2.713527      4.431329
  H      -8.523541      3.673511      8.379806
  H      -9.875833      5.337707      9.664661
  H     -11.533391      6.767951      8.485860
  H     -10.555395      4.812179      4.758214
  N      -4.464720      2.742258      3.119230
  N      -5.092307      1.828595      2.184245
  H      -6.096094      2.058039      2.109376
  H      -4.990166      0.776483      2.475709
  H      -4.682656      1.972217      1.249511
76
Coordinates from ORCA-job orca E -13839.435203686862
  N      -1.679493      1.821512      4.722351
  Mo     -3.680974      2.550544      4.751606
  N      -5.264610      2.101195      5.906284
  C      -5.128003      1.786864      7.337147
  C      -3.671529      1.540414      7.689880
  N      -2.795580      2.528284      7.011982
  C      -1.357026      2.126640      7.064747
  C      -0.687098      2.261036      5.683601
  C      -3.013462      3.919480      7.490442
  C      -2.720003      4.908858      6.375729
  N      -3.425088      4.481365      5.154833
  H      -0.400886      3.295841      5.458979
  H       0.221385      1.638657      5.641216
  H      -0.817234      2.708344      7.827864
  H      -1.316271      1.069786      7.361567
  H      -3.059594      5.914620      6.658505
  H      -1.642613      4.970284      6.158052
  H      -4.068386      4.022733      7.774592
  H      -2.400095      4.127016      8.382851
  H      -5.729812      0.899127      7.586018
  H      -5.561900      2.617212      7.916767
  H      -3.365418      0.547303      7.331334
  H      -3.539839      1.557900      8.786188
  C      -1.901885      0.554254      4.429549
  N      -3.187784      0.368915      4.115691
  C      -3.757588     -0.787728      3.645759
  O      -4.778884     -0.714771      2.928809
  C      -3.199991     -2.108642      4.030212
  C      -3.323053     -3.186868      3.140343
  C      -2.823928     -4.436919      3.496545
  C      -2.222304     -4.635943      4.742860
  C      -2.127297     -3.561985      5.629033
  Br     -1.339400     -3.817153      7.343271
  C      -2.603727     -2.299774      5.287316
  C      -4.225199      5.415648      4.522443
  N      -4.557014      6.533702      5.064646
  C      -5.451559      7.343454      4.331932
  O      -5.294232      7.606487      3.144194
  C      -6.603189      7.846724      5.134447
  C      -7.707372      8.396286      4.465378
  C      -8.818218      8.819620      5.189628
  C      -8.836641      8.723459      6.584727
  C      -7.724963      8.191608      7.237834
  Br     -7.713802      8.095050      9.145010
  C      -6.613269      7.739772      6.534126
  C      -6.510391      2.509298      5.502337
  N      -7.490161      2.723265      6.317478
  C      -8.675232      3.169248      5.683207
  O      -9.022409      2.798770      4.563099
  C      -9.460443      4.146808      6.486540
  C      -9.255881      4.310900      7.864592
  C     -10.010140      5.245494      8.571674
  C     -10.947981      6.042726      7.913172
  C     -11.130353      5.878104      6.537837
  Br    -12.381707      6.994500      5.628730
  C     -10.412664      4.932148      5.817259
  H      -1.121154     -0.220299      4.435383
  H      -3.803876     -3.029403      2.175126
  H      -2.903687     -5.274455      2.802571
  H      -1.839675     -5.616668      5.024700
  H      -2.550795     -1.485676      6.009257
  H      -4.622873      5.080918      3.554582
  H      -7.680337      8.471992      3.378202
  H      -9.687358      9.229154      4.673510
  H      -9.703673      9.059791      7.152527
  H      -5.752262      7.324522      7.054155
  H      -6.611176      2.709907      4.428304
  H      -8.515459      3.693673      8.370989
  H      -9.862740      5.370495      9.644729
  H     -11.526179      6.787830      8.459211
  H     -10.561976      4.796708      4.746690
  N      -4.466972      2.739399      3.118531
  N      -5.093642      1.825720      2.183429
  H      -6.097541      2.054351      2.107928
  H      -4.991237      0.773894      2.475143
  H      -4.683466      1.969223      1.248920
76
Coordinates from ORCA-job orca E -13839.435219781777
  N      -1.683954      1.822238      4.726983
  Mo     -3.686167      2.547391      4.755349
  N      -5.268713      2.095283      5.910793
  C      -5.129787      1.779567      7.341311
  C      -3.672483      1.535196      7.692261
  N      -2.798681      2.525365      7.013813
  C      -1.358616      2.128083      7.067228
  C      -0.691228      2.265086      5.685744
  C      -3.020333      3.915500      7.493674
  C      -2.728292      4.906267      6.380244
  N      -3.433093      4.478441      5.159052
  H      -0.411256      3.301847      5.461839
  H       0.220115      1.647133      5.641636
  H      -0.820958      2.711244      7.830664
  H      -1.314750      1.071120      7.363259
  H      -3.070462      5.910847      6.664222
  H      -1.651041      4.971287      6.163239
  H      -4.075787      4.015901      7.776906
  H      -2.408133      4.123623      8.386741
  H      -5.728589      0.889546      7.589492
  H      -5.565856      2.607590      7.922554
  H      -3.365177      0.543065      7.332061
  H      -3.538772      1.552001      8.788271
  C      -1.903187      0.555423      4.431107
  N      -3.188955      0.368696      4.116191
  C      -3.757370     -0.788745      3.646234
  O      -4.777813     -0.716932      2.927927
  C      -3.196444     -2.109341      4.027257
  C      -3.317438     -3.185378      3.134454
  C      -2.815670     -4.435411      3.486965
  C      -2.213369     -4.636821      4.732557
  C      -2.120612     -3.565242      5.621797
  Br     -1.332562     -3.823596      7.335516
  C      -2.599753     -2.303046      5.283778
  C      -4.229686      5.414245      4.524872
  N      -4.554805      6.536040      5.063554
  C      -5.449233      7.346162      4.331268
  O      -5.294685      7.606725      3.142703
  C      -6.600643      7.848808      5.134800
  C      -7.708026      8.392549      4.466266
  C      -8.818845      8.814506      5.191421
  C      -8.834103      8.722796      6.586811
  C      -7.719203      8.197109      7.239372
  Br     -7.703744      8.107224      9.146851
  C      -6.607495      7.746583      6.534861
  C      -6.515096      2.502970      5.507908
  N      -7.493506      2.718760      6.324025
  C      -8.680350      3.161178      5.690927
  O      -9.030811      2.783016      4.574439
  C      -9.461465      4.146796      6.488563
  C      -9.248842      4.326386      7.863541
  C      -9.998303      5.269567      8.564283
  C     -10.939330      6.060188      7.902308
  C     -11.129856      5.879946      6.530085
  Br    -12.385058      6.987218      5.615135
  C     -10.417090      4.925245      5.816191
  H      -1.122761     -0.219300      4.438840
  H      -3.798758     -3.026238      2.169757
  H      -2.893886     -5.271113      2.790604
  H      -1.828773     -5.617601      5.011519
  H      -2.548520     -1.491246      6.008341
  H      -4.630929      5.077952      3.559032
  H      -7.683264      8.465190      3.378823
  H      -9.690574      9.219054      4.675761
  H      -9.701485      9.057164      7.155238
  H      -5.744069      7.336073      7.054628
  H      -6.617465      2.701071      4.433470
  H      -8.506359      3.713952      8.372717
  H      -9.844539      5.406858      9.634911
  H     -11.513577      6.811920      8.443405
  H     -10.572623      4.778103      4.748047
  N      -4.473053      2.735745      3.122835
  N      -5.096016      1.824231      2.184219
  H      -6.100323      2.050640      2.107648
  H      -4.991663      0.772151      2.474141
  H      -4.684266      1.970694      1.250861
76
Coordinates from ORCA-job orca E -13839.435227647809
  N      -1.687939      1.825947      4.731722
  Mo     -3.693787      2.542399      4.760244
  N      -5.276266      2.086889      5.914603
  C      -5.136618      1.768167      7.344422
  C      -3.679218      1.525165      7.695062
  N      -2.807149      2.518046      7.018198
  C      -1.365621      2.125269      7.072872
  C      -0.697416      2.268691      5.692444
  C      -3.032945      3.907320      7.499428
  C      -2.739577      4.900290      6.387845
  N      -3.441841      4.473384      5.164409
  H      -0.421696      3.307453      5.472636
  H       0.216189      1.654314      5.646814
  H      -0.831756      2.707449      7.839612
  H      -1.319311      1.067198      7.364772
  H      -3.083963      5.903911      6.672616
  H      -1.661984      4.968113      6.173788
  H      -4.089412      4.005477      7.779471
  H      -2.423607      4.115361      8.394478
  H      -5.733447      0.876211      7.590588
  H      -5.574984      2.593697      7.927397
  H      -3.370146      0.534347      7.332614
  H      -3.545279      1.540290      8.791016
  C      -1.902247      0.559876      4.431000
  N      -3.187221      0.370770      4.112101
  C      -3.752014     -0.787604      3.640083
  O      -4.774603     -0.717977      2.924684
  C      -3.187646     -2.107205      4.019595
  C      -3.304715     -3.181962      3.124725
  C      -2.799806     -4.431240      3.475416
  C      -2.198230     -4.633355      4.721252
  C      -2.109425     -3.563159      5.612530
  Br     -1.322520     -3.822307      7.326682
  C      -2.591733     -2.301657      5.276336
  C      -4.231926      5.411763      4.525951
  N      -4.550251      6.538064      5.059272
  C      -5.440779      7.349321      4.323545
  O      -5.282561      7.608311      3.135231
  C      -6.593743      7.854752      5.123379
  C      -7.700767      8.393982      4.450617
  C      -8.813375      8.817724      5.172028
  C      -8.830572      8.732775      6.567780
  C      -7.715806      8.212061      7.224546
  Br     -7.703120      8.131629      9.132483
  C      -6.602537      7.759372      6.523906
  C      -6.523219      2.495502      5.513587
  N      -7.499903      2.711313      6.331472
  C      -8.688053      3.154745      5.701949
  O      -9.043130      2.774831      4.587523
  C      -9.463488      4.144575      6.499841
  C      -9.245741      4.326874      7.873692
  C      -9.988855      5.275127      8.574294
  C     -10.928114      6.068577      7.913146
  C     -11.123790      5.885506      6.542034
  Br    -12.375969      6.996638      5.627642
  C     -10.417801      4.925471      5.828530
  H      -1.121892     -0.214798      4.441631
  H      -3.785522     -3.022477      2.159831
  H      -2.875010     -5.265847      2.777409
  H      -1.811172     -5.613581      4.998738
  H      -2.543468     -1.491220      6.002689
  H      -4.634192      5.074018      3.561069
  H      -7.674321      8.461682      3.362887
  H      -9.685045      9.218236      4.653127
  H      -9.699442      9.068282      7.133251
  H      -5.739381      7.352608      7.047063
  H      -6.626821      2.693929      4.439329
  H      -8.504721      3.712174      8.382307
  H      -9.831360      5.414468      9.644102
  H     -11.496821      6.824559      8.454171
  H     -10.577369      4.776336      4.761246
  N      -4.487220      2.731754      3.131006
  N      -5.104846      1.820764      2.188687
  H      -6.109738      2.043795      2.110302
  H      -4.997324      0.768715      2.476619
  H      -4.691167      1.970669      1.256734
76
Coordinates from ORCA-job orca E -13839.435227899006
  N      -1.696073      1.829251      4.735488
  Mo     -3.705775      2.533829      4.766586
  N      -5.285566      2.067363      5.921031
  C      -5.142171      1.745098      7.349688
  C      -3.682901      1.507610      7.697537
  N      -2.816215      2.507130      7.022628
  C      -1.372985      2.121398      7.075682
  C      -0.707402      2.276506      5.695831
  C      -3.049409      3.893276      7.509722
  C      -2.765038      4.892994      6.403100
  N      -3.463119      4.464910      5.178185
  H      -0.442084      3.318736      5.480165
  H       0.211732      1.670898      5.646035
  H      -0.842527      2.700997      7.846609
  H      -1.321909      1.061386      7.360044
  H      -3.119310      5.892046      6.692091
  H      -1.688144      4.973652      6.189938
  H      -4.105777      3.983493      7.792412
  H      -2.439729      4.101447      8.404478
  H      -5.734040      0.849135      7.593641
  H      -5.583944      2.566297      7.936131
  H      -3.369982      0.519650      7.330510
  H      -3.546788      1.519504      8.793217
  C      -1.902764      0.562904      4.430272
  N      -3.186805      0.367404      4.112313
  C      -3.745534     -0.791755      3.635300
  O      -4.767651     -0.724215      2.918838
  C      -3.176674     -2.110001      4.012238
  C      -3.290658     -3.183506      3.115376
  C      -2.781375     -4.431740      3.463335
  C      -2.178223     -4.634198      4.708372
  C      -2.092320     -3.565358      5.601579
  Br     -1.303276     -3.825038      7.314661
  C      -2.579121     -2.304849      5.268131
  C      -4.246986      5.404503      4.534552
  N      -4.560102      6.535501      5.061107
  C      -5.443533      7.347932      4.318315
  O      -5.279854      7.599983      3.129255
  C      -6.595708      7.865232      5.111818
  C      -7.698765      8.403918      4.432132
  C      -8.810989      8.838805      5.147468
  C      -8.831374      8.766109      6.543864
  C      -7.720328      8.246008      7.207415
  Br     -7.711910      8.182648      9.116009
  C      -6.607763      7.781958      6.513063
  C      -6.532788      2.477653      5.522983
  N      -7.506688      2.697344      6.343157
  C      -8.694936      3.144563      5.716949
  O      -9.056811      2.762389      4.605461
  C      -9.460895      4.142480      6.513942
  C      -9.236797      4.328774      7.886248
  C      -9.970140      5.285417      8.585628
  C     -10.905805      6.083290      7.924636
  C     -11.107916      5.896069      6.555064
  Br    -12.355716      7.012238      5.640810
  C     -10.411822      4.927745      5.842944
  H      -1.118114     -0.207487      4.436907
  H      -3.772611     -3.023789      2.151096
  H      -2.854284     -5.265264      2.763795
  H      -1.787622     -5.613634      4.983679
  H      -2.533085     -1.495764      5.996196
  H      -4.649290      5.064446      3.570457
  H      -7.669700      8.462174      3.343919
  H      -9.679778      9.238747      4.623323
  H      -9.699739      9.110732      7.104608
  H      -5.747647      7.375673      7.041594
  H      -6.638723      2.674152      4.448470
  H      -8.498830      3.710270      8.394759
  H      -9.807967      5.427813      9.654352
  H     -11.466391      6.845973      8.464706
  H     -10.576751      4.775112      4.776966
  N      -4.490061      2.725730      3.133694
  N      -5.099705      1.819482      2.182762
  H      -6.104561      2.040933      2.099411
  H      -4.991818      0.766030      2.467297
  H      -4.680410      1.974406      1.254126
76
Coordinates from ORCA-job orca E -13839.435235249266
  N      -1.695659      1.826830      4.737517
  Mo     -3.704587      2.535627      4.768385
  N      -5.283760      2.071720      5.924163
  C      -5.140393      1.749978      7.352744
  C      -3.681325      1.512570      7.700644
  N      -2.814847      2.511271      7.025215
  C      -1.371447      2.126013      7.078614
  C      -0.705273      2.271406      5.697309
  C      -3.047701      3.898314      7.509723
  C      -2.759968      4.895662      6.401240
  N      -3.458422      4.467024      5.176535
  H      -0.433042      3.311027      5.477659
  H       0.209961      1.659782      5.649437
  H      -0.840772      2.711714      7.844676
  H      -1.319911      1.068312      7.371454
  H      -3.111394      5.896368      6.687868
  H      -1.682667      4.972563      6.188530
  H      -4.104600      3.990275      7.789807
  H      -2.439678      4.107373      8.405423
  H      -5.732650      0.854405      7.597129
  H      -5.581913      2.571620      7.938769
  H      -3.368259      0.524264      7.334599
  H      -3.545710      1.525291      8.796409
  C      -1.904600      0.561067      4.432600
  N      -3.188876      0.367987      4.113231
  C      -3.749605     -0.790534      3.637699
  O      -4.771733     -0.722374      2.921182
  C      -3.179485     -2.109280      4.011251
  C      -3.291499     -3.180343      3.111227
  C      -2.781385     -4.429076      3.456196
  C      -2.179355     -4.634453      4.701296
  C      -2.095412     -3.568036      5.597575
  Br     -1.307822     -3.831839      7.310693
  C      -2.582962     -2.307004      5.267137
  C      -4.242074      5.406830      4.532580
  N      -4.554216      6.538166      5.058793
  C      -5.437792      7.351196      4.316792
  O      -5.273859      7.604518      3.128077
  C      -6.590904      7.866045      5.110501
  C      -7.694480      8.404079      4.431169
  C      -8.807506      8.836483      5.146797
  C      -8.828257      8.761767      6.543114
  C      -7.716654      8.242334      7.206283
  Br     -7.708743      8.176075      9.114782
  C      -6.603177      7.780940      6.511618
  C      -6.531722      2.479689      5.525873
  N      -7.506103      2.697903      6.345796
  C      -8.695538      3.141131      5.719002
  O      -9.057653      2.754908      4.608983
  C      -9.463268      4.139186      6.514029
  C      -9.239108      4.328883      7.885832
  C      -9.974362      5.285387      8.583411
  C     -10.912410      6.079383      7.921108
  C     -11.114837      5.888582      6.552070
  Br    -12.366709      6.998895      5.636251
  C     -10.416425      4.920634      5.841706
  H      -1.122175     -0.211553      4.441367
  H      -3.772743     -3.018418      2.146958
  H      -2.852796     -5.260704      2.754247
  H      -1.788091     -5.614274      4.974271
  H      -2.538492     -1.499880      5.997494
  H      -4.645047      5.066298      3.568950
  H      -7.665248      8.463746      3.343036
  H      -9.676610      9.236137      4.622953
  H      -9.697180      9.104616      7.104099
  H      -5.742608      7.375159      7.039816
  H      -6.637693      2.675444      4.451276
  H      -8.499113      3.713629      8.395329
  H      -9.812004      5.430548      9.651760
  H     -11.474623      6.841891      8.459718
  H     -10.581589      4.765120      4.776185
  N      -4.494593      2.726963      3.138069
  N      -5.106461      1.819287      2.189574
  H      -6.111668      2.040097      2.108891
  H      -4.996951      0.765911      2.473983
  H      -4.690033      1.973990      1.259621
76
Coordinates from ORCA-job orca E -13839.435237391664
  N      -1.696629      1.827661      4.736704
  Mo     -3.706775      2.534470      4.768956
  N      -5.285464      2.070313      5.925089
  C      -5.142265      1.750285      7.354074
  C      -3.683350      1.512517      7.702162
  N      -2.816544      2.510406      7.026381
  C      -1.373379      2.124222      7.078500
  C      -0.707003      2.272389      5.697488
  C      -3.048171      3.897829      7.509966
  C      -2.759830      4.894314      6.400637
  N      -3.459353      4.465910      5.176486
  H      -0.435438      3.312407      5.478790
  H       0.208904      1.661755      5.649110
  H      -0.842068      2.707648      7.845927
  H      -1.322416      1.065820      7.368746
  H      -3.109523      5.895763      6.686716
  H      -1.682496      4.969357      6.187339
  H      -4.104995      3.990851      7.790128
  H      -2.439851      4.107004      8.405452
  H      -5.735374      0.855635      7.599699
  H      -5.582998      2.573127      7.939056
  H      -3.370766      0.523861      7.336660
  H      -3.548154      1.525588      8.798008
  C      -1.904724      0.561741      4.432194
  N      -3.188927      0.367692      4.112858
  C      -3.749039     -0.791079      3.637472
  O      -4.772295     -0.723769      2.922435
  C      -3.177405     -2.109388      4.010324
  C      -3.288212     -3.180229      3.109901
  C      -2.776585     -4.428472      3.454411
  C      -2.174313     -4.633565      4.699443
  C      -2.091636     -3.567390      5.596127
  Br     -1.303695     -3.830997      7.309107
  C      -2.580697     -2.306813      5.266164
  C      -4.243086      5.405912      4.532751
  N      -4.554553      6.537409      5.058896
  C      -5.437675      7.351091      4.317085
  O      -5.273413      7.604432      3.128406
  C      -6.590399      7.866650      5.110804
  C      -7.693459      8.405825      4.431549
  C      -8.806216      8.838782      5.147247
  C      -8.827201      8.763409      6.543537
  C      -7.716084      8.242809      7.206605
  Br     -7.708639      8.175227      9.115058
  C      -6.602851      7.780930      6.511870
  C      -6.533769      2.477441      5.526574
  N      -7.507903      2.696399      6.346545
  C      -8.697484      3.139222      5.719840
  O      -9.060664      2.751342      4.610790
  C      -9.463888      4.139114      6.513908
  C      -9.239515      4.329598      7.885556
  C      -9.973433      5.287713      8.582348
  C     -10.910218      6.082555      7.919296
  C     -11.112935      5.890906      6.550410
  Br    -12.363139      7.002403      5.633783
  C     -10.415955      4.921306      5.840874
  H      -1.121704     -0.210280      4.440680
  H      -3.769693     -3.018512      2.145714
  H      -2.846994     -5.259932      2.752164
  H      -1.781898     -5.613018      4.972081
  H      -2.537198     -1.499815      5.996730
  H      -4.646742      5.065218      3.569469
  H      -7.664122      8.465851      3.343441
  H      -9.674929      9.239387      4.623477
  H      -9.695883      9.106734      7.104600
  H      -5.742672      7.374135      7.039918
  H      -6.639974      2.671799      4.451782
  H      -8.500355      3.713806      8.395601
  H      -9.810906      5.433484      9.650577
  H     -11.471300      6.846411      8.457178
  H     -10.581261      4.765145      4.775469
  N      -4.498974      2.726026      3.139689
  N      -5.110272      1.816827      2.191847
  H      -6.115658      2.036760      2.111229
  H      -4.999519      0.763616      2.476504
  H      -4.694268      1.971568      1.261710
76
Coordinates from ORCA-job orca E -13839.435238949369
  N      -1.699334      1.828224      4.738676
  Mo     -3.710972      2.532103      4.771376
  N      -5.288082      2.064387      5.927945
  C      -5.143924      1.744631      7.356854
  C      -3.684456      1.509396      7.704417
  N      -2.819657      2.509152      7.029135
  C      -1.375929      2.125237      7.080524
  C      -0.710032      2.274074      5.699330
  C      -3.053400      3.895926      7.512832
  C      -2.766056      4.892867      6.403743
  N      -3.465002      4.463803      5.179578
  H      -0.439287      3.314235      5.480308
  H       0.206432      1.664276      5.650730
  H      -0.845074      2.709919      7.847347
  H      -1.323061      1.067149      7.371477
  H      -3.116707      5.894010      6.689711
  H      -1.688738      4.969222      6.190598
  H      -4.110542      3.987368      7.792421
  H      -2.445927      4.105913      8.408719
  H      -5.735657      0.849125      7.602647
  H      -5.585614      2.566834      7.942047
  H      -3.370237      0.521466      7.338304
  H      -3.549256      1.521931      8.800296
  C      -1.905271      0.562427      4.432821
  N      -3.189086      0.366932      4.112322
  C      -3.747651     -0.791769      3.635574
  O      -4.771931     -0.725061      2.921778
  C      -3.174441     -2.109846      4.006927
  C      -3.283048     -3.179661      3.105037
  C      -2.769756     -4.427567      3.448296
  C      -2.168086     -4.633340      4.693510
  C      -2.087661     -3.568215      5.591644
  Br     -1.300525     -3.832979      7.304807
  C      -2.578393     -2.307939      5.262971
  C      -4.247159      5.404166      4.534375
  N      -4.556455      6.537120      5.058541
  C      -5.437881      7.351606      4.315737
  O      -5.272456      7.603768      3.126951
  C      -6.589935      7.869929      5.108601
  C      -7.692354      8.409262      4.428451
  C      -8.804752      8.844306      5.143453
  C      -8.825903      8.770991      6.539859
  C      -7.715294      8.250393      7.203777
  Br     -7.708039      8.185678      9.112330
  C      -6.602473      7.786367      6.509793
  C      -6.537066      2.470476      5.530036
  N      -7.510458      2.690153      6.350615
  C      -8.700681      3.132254      5.724785
  O      -9.066846      2.740600      4.618106
  C      -9.463484      4.136699      6.516688
  C      -9.235926      4.331738      7.887168
  C      -9.966097      5.294238      8.581841
  C     -10.902270      6.088869      7.917669
  C     -11.108276      5.892573      6.549942
  Br    -12.357896      7.003498      5.631836
  C     -10.415056      4.918618      5.842631
  H      -1.121408     -0.208734      4.440908
  H      -3.764111     -3.017405      2.140731
  H      -2.838380     -5.258226      2.744925
  H      -1.774404     -5.612551      4.965187
  H      -2.536652     -1.501738      5.994537
  H      -4.651657      5.062419      3.571824
  H      -7.662940      8.467598      3.340254
  H      -9.673026      9.245003      4.619031
  H      -9.694286      9.115960      7.100383
  H      -5.742743      7.379432      7.038459
  H      -6.644166      2.663278      4.455058
  H      -8.497248      3.716078      8.398074
  H      -9.801079      5.443607      9.649186
  H     -11.460380      6.856132      8.453793
  H     -10.582865      4.758855      4.778147
  N      -4.503227      2.724265      3.142336
  N      -5.112419      1.814931      2.193143
  H      -6.117918      2.033891      2.111459
  H      -5.000687      0.761408      2.477207
  H      -4.695552      1.970814      1.263576
76
Coordinates from ORCA-job orca E -13839.435240148423
  N      -1.703934      1.828974      4.741676
  Mo     -3.717694      2.528133      4.774775
  N      -5.292919      2.055880      5.931726
  C      -5.147522      1.736599      7.360649
  C      -3.687424      1.504312      7.707585
  N      -2.824947      2.506310      7.032818
  C      -1.380539      2.125045      7.083363
  C      -0.715414      2.276859      5.702195
  C      -3.061340      3.892259      7.516780
  C      -2.775150      4.889801      6.408093
  N      -3.473487      4.460085      5.183881
  H      -0.447480      3.317851      5.483698
  H       0.202683      1.669560      5.652959
  H      -0.850277      2.709820      7.850581
  H      -1.325502      1.066781      7.373163
  H      -3.126992      5.890517      6.694103
  H      -1.697870      4.967779      6.195204
  H      -4.118854      3.981730      7.795685
  H      -2.454905      4.103242      8.413155
  H      -5.737500      0.840037      7.606787
  H      -5.590415      2.558058      7.945982
  H      -3.371324      0.517263      7.340678
  H      -3.552061      1.516188      8.803472
  C      -1.906642      0.563334      4.433913
  N      -3.190001      0.365537      4.112426
  C      -3.746330     -0.793652      3.634833
  O      -4.770909     -0.728447      2.921172
  C      -3.169183     -2.110974      4.002960
  C      -3.273901     -3.178822      3.098325
  C      -2.757003     -4.426002      3.438835
  C      -2.155597     -4.633020      4.683964
  C      -2.079074     -3.569913      5.584822
  Br     -1.292437     -3.836668      7.297903
  C      -2.573393     -2.310308      5.258936
  C      -4.253082      5.401123      4.536517
  N      -4.559054      6.536271      5.057785
  C      -5.437595      7.351954      4.313064
  O      -5.270179      7.602181      3.124128
  C      -6.588609      7.875116      5.104273
  C      -7.689613      8.415081      4.422352
  C      -8.801381      8.854195      5.135857
  C      -8.823132      8.784557      6.532431
  C      -7.713739      8.263581      7.198090
  Br     -7.707130      8.204197      9.106822
  C      -6.601690      7.795337      6.505684
  C      -6.542727      2.461064      5.534726
  N      -7.514927      2.681829      6.356268
  C      -8.705938      3.123792      5.731993
  O      -9.076090      2.728076      4.628171
  C      -9.463800      4.133724      6.521788
  C      -9.232024      4.333675      7.890864
  C      -9.956917      5.301702      8.583367
  C     -10.891801      6.097042      7.918220
  C     -11.102017      5.895805      6.551862
  Br    -12.349763      7.007606      5.632301
  C     -10.414271      4.916238      5.846897
  H      -1.121518     -0.206525      4.441608
  H      -3.754853     -3.015643      2.134115
  H      -2.822579     -5.255119      2.733358
  H      -1.759132     -5.611699      4.953500
  H      -2.534690     -1.505753      5.992482
  H      -4.658390      5.058192      3.574735
  H      -7.659730      8.470566      3.334017
  H      -9.668668      9.255259      4.610088
  H      -9.691035      9.132629      7.091788
  H      -5.742971      7.387994      7.035673
  H      -6.651087      2.652167      4.459565
  H      -8.494417      3.717361      8.402537
  H      -9.788681      5.454903      9.649659
  H     -11.445678      6.868616      8.452554
  H     -10.585352      4.752669      4.783507
  N      -4.510466      2.721049      3.146236
  N      -5.116067      1.811590      2.194756
  H      -6.121814      2.028697      2.111432
  H      -5.002515      0.757749      2.477767
  H      -4.697804      1.969553      1.266170
