74
Coordinates from ORCA-job orca E -13784.198660621492
  N      -2.147667      1.056993      5.586687
  Mo     -3.711266      2.326173      5.095560
  N      -4.639283      1.478547      6.841454
  C      -4.401971      2.299328      8.013617
  C      -2.899719      2.515478      8.116270
  N      -2.432424      3.169508      6.873879
  C      -1.011307      2.837628      6.642438
  C      -0.897486      1.358224      6.227201
  C      -2.614021      4.630836      6.993600
  C      -3.182745      5.177654      5.687494
  N      -4.238395      4.279281      5.253031
  H      -0.054487      1.218223      5.538888
  H      -0.737005      0.701282      7.091623
  H      -0.641475      3.472936      5.832610
  H      -0.421272      3.034660      7.544967
  H      -3.586177      6.186787      5.826357
  H      -2.409397      5.209037      4.907806
  H      -3.339046      4.840072      7.784399
  H      -1.672486      5.127090      7.246233
  H      -4.769238      1.766982      8.898472
  H      -4.950882      3.248650      7.927527
  H      -2.429618      1.534715      8.217642
  H      -2.640494      3.118968      8.991829
  C      -2.478362     -0.004552      4.932698
  N      -3.661200      0.189142      4.344470
  C      -4.352146     -0.703785      3.606034
  O      -5.194050     -0.301119      2.790686
  C      -4.099526     -2.154621      3.806070
  C      -4.155427     -3.020643      2.715782
  C      -3.935312     -4.375083      2.894639
  C      -3.673913     -4.883141      4.157038
  C      -3.646652     -4.016497      5.238101
  Br     -3.304822     -4.693255      6.985180
  C      -3.855896     -2.658242      5.082155
  C      -5.420889      4.801852      5.036623
  N      -5.796108      6.022470      5.334913
  C      -7.014306      6.378216      4.834595
  O      -7.505363      5.857684      3.827587
  C      -7.703709      7.459260      5.574614
  C      -8.816875      8.082629      5.015896
  C      -9.506879      9.048195      5.726612
  C      -9.098761      9.398542      7.003467
  C      -7.987771      8.773410      7.546309
  Br     -7.420764      9.235123      9.300542
  C      -7.282084      7.811507      6.852703
  C      -5.746528      1.660138      6.170653
  N      -6.651644      2.593686      6.492465
  C      -7.706305      2.788798      5.701190
  O      -7.856469      2.284536      4.559325
  C      -8.691025      3.765180      6.234097
  C      -8.624999      4.220727      7.547915
  C      -9.517612      5.175875      7.998544
  C     -10.474419      5.698207      7.143841
  C     -10.528464      5.238684      5.838127
  Br    -11.826636      5.958232      4.658989
  C      -9.658327      4.274202      5.373650
  H      -1.847598     -0.888005      4.791024
  H      -4.365801     -2.612701      1.739083
  H      -3.969846     -5.041610      2.047650
  H      -3.501919     -5.938036      4.302290
  H      -3.861220     -2.002168      5.941004
  H      -6.179066      4.164456      4.601155
  H      -9.124485      7.793784      4.021699
  H     -10.370615      9.523970      5.289409
  H      -9.634904     10.144915      7.568873
  H      -6.419128      7.324589      7.278521
  H      -6.051835      0.826522      5.520946
  H      -7.867635      3.810737      8.196962
  H      -9.470918      5.520774      9.019759
  H     -11.170960      6.449547      7.480961
  H      -9.692524      3.919589      4.352917
  N      -2.743337      2.743538      3.244663
  H      -2.931591      2.278287      2.349801
  H      -2.008960      3.444274      3.095215
74
Coordinates from ORCA-job orca E -13784.217096217806
  N      -2.098759      1.049667      5.599211
  Mo     -3.660212      2.328224      5.098525
  N      -4.594397      1.494693      6.859661
  C      -4.350624      2.321328      8.037899
  C      -2.851717      2.526972      8.127087
  N      -2.379891      3.182074      6.871759
  C      -0.953914      2.840706      6.632093
  C      -0.846368      1.358258      6.238158
  C      -2.561211      4.658467      6.974759
  C      -3.118867      5.193577      5.666299
  N      -4.189761      4.293055      5.244614
  H       0.000348      1.211019      5.550354
  H      -0.686070      0.710525      7.114065
  H      -0.587481      3.470701      5.811443
  H      -0.358924      3.052351      7.533473
  H      -3.515260      6.210110      5.792307
  H      -2.339277      5.211281      4.885875
  H      -3.287623      4.873752      7.767220
  H      -1.611759      5.149065      7.230767
  H      -4.714692      1.791804      8.932837
  H      -4.893264      3.278218      7.964309
  H      -2.377368      1.543222      8.223610
  H      -2.575853      3.135957      9.000334
  C      -2.447692     -0.017583      4.942057
  N      -3.635856      0.194774      4.350805
  C      -4.353647     -0.697858      3.600795
  O      -5.191205     -0.297742      2.784376
  C      -4.116455     -2.160120      3.804928
  C      -4.183989     -3.023250      2.705506
  C      -3.986995     -4.389074      2.879743
  C      -3.738919     -4.913307      4.148245
  C      -3.699320     -4.048213      5.237998
  Br     -3.380413     -4.745603      6.985631
  C      -3.883335     -2.678214      5.086395
  C      -5.392153      4.812539      5.003295
  N      -5.762362      6.046672      5.275046
  C      -6.980080      6.434974      4.744449
  O      -7.475305      5.956624      3.713324
  C      -7.693255      7.492916      5.517758
  C      -8.802704      8.129869      4.952847
  C      -9.525842      9.062743      5.688286
  C      -9.157557      9.365182      6.998812
  C      -8.048603      8.726686      7.548328
  Br     -7.539983      9.118573      9.347025
  C      -7.307717      7.799976      6.828289
  C      -5.734566      1.675937      6.182858
  N      -6.647384      2.598913      6.519930
  C      -7.720136      2.806183      5.713160
  O      -7.863283      2.332793      4.562608
  C      -8.727926      3.769782      6.262939
  C      -8.700620      4.183542      7.600922
  C      -9.623381      5.115877      8.065842
  C     -10.573649      5.657907      7.202774
  C     -10.586053      5.243569      5.872245
  Br    -11.868265      5.996481      4.680344
  C      -9.681953      4.307057      5.391977
  H      -1.824332     -0.911648      4.802648
  H      -4.388867     -2.604086      1.721786
  H      -4.030729     -5.057867      2.021241
  H      -3.586684     -5.981629      4.289822
  H      -3.881067     -2.022704      5.955694
  H      -6.137044      4.154329      4.544741
  H      -9.087590      7.871385      3.934531
  H     -10.393109      9.550548      5.245215
  H      -9.725441     10.084704      7.585764
  H      -6.445994      7.299127      7.262115
  H      -6.032129      0.855965      5.505065
  H      -7.947157      3.759089      8.260720
  H      -9.604358      5.431578      9.108628
  H     -11.291973      6.397185      7.552447
  H      -9.670487      4.002479      4.348055
  N      -2.713636      2.722589      3.283112
  H      -2.898175      2.234860      2.405777
  H      -1.991125      3.427338      3.123469
74
Coordinates from ORCA-job orca E -13784.225836588879
  N      -2.066692      1.037349      5.602894
  Mo     -3.629975      2.324220      5.094419
  N      -4.570941      1.510842      6.873248
  C      -4.325911      2.350133      8.048066
  C      -2.829667      2.551115      8.123978
  N      -2.356249      3.199658      6.855646
  C      -0.926684      2.852196      6.607380
  C      -0.816421      1.364175      6.239512
  C      -2.547114      4.685620      6.941189
  C      -3.107271      5.205276      5.633810
  N      -4.183354      4.296707      5.231658
  H       0.034612      1.213107      5.555058
  H      -0.652752      0.730834      7.127068
  H      -0.570310      3.475658      5.775505
  H      -0.327930      3.085756      7.503423
  H      -3.505497      6.223982      5.750374
  H      -2.330961      5.218016      4.847532
  H      -3.271144      4.895396      7.739232
  H      -1.594134      5.173791      7.199388
  H      -4.684040      1.830129      8.954086
  H      -4.866711      3.309873      7.980622
  H      -2.345354      1.570646      8.218975
  H      -2.537226      3.171676      8.986878
  C      -2.431419     -0.032176      4.942171
  N      -3.623156      0.198781      4.353401
  C      -4.360676     -0.695635      3.598149
  O      -5.197701     -0.303973      2.786735
  C      -4.122764     -2.162540      3.813236
  C      -4.201413     -3.028739      2.712816
  C      -4.011492     -4.398993      2.889219
  C      -3.760879     -4.926357      4.161841
  C      -3.708729     -4.056511      5.251712
  Br     -3.389292     -4.758340      6.999943
  C      -3.883086     -2.681326      5.097587
  C      -5.406860      4.801479      4.987398
  N      -5.766902      6.036200      5.257546
  C      -7.004087      6.431154      4.753992
  O      -7.518938      5.996986      3.714664
  C      -7.702021      7.481529      5.566489
  C      -8.818942      8.135674      5.028724
  C      -9.524961      9.063764      5.794008
  C      -9.135630      9.343103      7.109283
  C      -8.023015      8.681486      7.632881
  Br     -7.490266      9.035395      9.439705
  C      -7.296163      7.762224      6.881827
  C      -5.743500      1.684444      6.202957
  N      -6.656537      2.594496      6.548133
  C      -7.737633      2.776398      5.714695
  O      -7.871648      2.275508      4.583873
  C      -8.749017      3.766231      6.225958
  C      -8.738340      4.227114      7.552926
  C      -9.671521      5.175962      7.975487
  C     -10.617698      5.686104      7.080885
  C     -10.610935      5.225027      5.761293
  Br    -11.889105      5.933270      4.526256
  C      -9.693832      4.275802      5.321654
  H      -1.815933     -0.933936      4.805115
  H      -4.412527     -2.609757      1.726568
  H      -4.063660     -5.072444      2.029746
  H      -3.616420     -5.999035      4.304729
  H      -3.870924     -2.023035      5.968545
  H      -6.138741      4.116005      4.533737
  H      -9.124665      7.893376      4.009285
  H     -10.397963      9.568764      5.372488
  H      -9.689657     10.060900      7.718159
  H      -6.429601      7.246462      7.296446
  H      -6.023929      0.880831      5.498461
  H      -7.988053      3.829801      8.238837
  H      -9.664396      5.532244      9.009408
  H     -11.344865      6.435465      7.398975
  H      -9.662548      3.940283      4.284383
  N      -2.716024      2.692571      3.329475
  H      -2.895232      2.171657      2.471732
  H      -2.008422      3.407027      3.153549
74
Coordinates from ORCA-job orca E -13784.230284541707
  N      -2.043419      1.018179      5.615842
  Mo     -3.587708      2.332322      5.090391
  N      -4.563463      1.537683      6.869314
  C      -4.319740      2.376433      8.044927
  C      -2.823037      2.562977      8.126407
  N      -2.333863      3.205847      6.857393
  C      -0.905273      2.841881      6.615357
  C      -0.801102      1.348026      6.265422
  C      -2.521653      4.696373      6.935158
  C      -3.070938      5.214064      5.624376
  N      -4.151715      4.312580      5.222082
  H       0.059741      1.187937      5.594994
  H      -0.650325      0.724285      7.161886
  H      -0.544748      3.457964      5.780033
  H      -0.309300      3.084735      7.511028
  H      -3.461707      6.236785      5.733204
  H      -2.291165      5.219070      4.841556
  H      -3.248824      4.902295      7.731084
  H      -1.566615      5.173844      7.206349
  H      -4.684970      1.863900      8.952606
  H      -4.851413      3.341391      7.980453
  H      -2.340763      1.581816      8.220513
  H      -2.520465      3.185305      8.984831
  C      -2.422207     -0.042006      4.944336
  N      -3.604779      0.218340      4.346360
  C      -4.352194     -0.665217      3.577672
  O      -5.171120     -0.263449      2.758980
  C      -4.132476     -2.136588      3.799371
  C      -4.207434     -2.999590      2.695829
  C      -4.040145     -4.372727      2.872203
  C      -3.818069     -4.907004      4.147844
  C      -3.769497     -4.039135      5.239650
  Br     -3.491825     -4.751581      6.991017
  C      -3.919499     -2.660873      5.085737
  C      -5.374604      4.818941      4.952652
  N      -5.721315      6.058293      5.199857
  C      -6.947526      6.457379      4.668370
  O      -7.444361      6.024387      3.623288
  C      -7.677020      7.483056      5.489800
  C      -8.798078      8.124091      4.944780
  C      -9.533166      9.026205      5.713886
  C      -9.171792      9.290746      7.040731
  C      -8.056102      8.639404      7.570681
  Br     -7.564571      8.968088      9.396238
  C      -7.298378      7.748691      6.816023
  C      -5.751320      1.717330      6.210880
  N      -6.658104      2.614477      6.581090
  C      -7.743351      2.805279      5.738185
  O      -7.876881      2.319862      4.606067
  C      -8.764146      3.769834      6.280888
  C      -8.766792      4.176904      7.625018
  C      -9.716510      5.093605      8.080440
  C     -10.665913      5.625796      7.201919
  C     -10.641001      5.221889      5.864085
  Br    -11.917173      5.973073      4.648091
  C      -9.707500      4.306682      5.390118
  H      -1.822007     -0.954356      4.812348
  H      -4.399675     -2.576914      1.707837
  H      -4.088390     -5.044510      2.011714
  H      -3.693434     -5.981597      4.290590
  H      -3.911048     -2.005295      5.958288
  H      -6.086131      4.123042      4.485826
  H      -9.086137      7.889582      3.918876
  H     -10.408815      9.522401      5.288167
  H      -9.748447      9.987398      7.652065
  H      -6.430272      7.241860      7.237423
  H      -6.016070      0.939755      5.473891
  H      -8.014873      3.764622      8.299433
  H      -9.718999      5.410399      9.126625
  H     -11.403924      6.351776      7.545896
  H      -9.656671      4.024999      4.338294
  N      -2.675909      2.680629      3.373577
  H      -2.839164      2.131252      2.529387
  H      -1.976167      3.401952      3.189499
74
Coordinates from ORCA-job orca E -13784.233688864513
  N      -2.025379      1.001979      5.622934
  Mo     -3.560214      2.330791      5.083846
  N      -4.562596      1.553959      6.866596
  C      -4.318594      2.395913      8.037997
  C      -2.821246      2.578892      8.120866
  N      -2.328601      3.214502      6.848905
  C      -0.900885      2.845663      6.609093
  C      -0.792229      1.345618      6.280713
  C      -2.524062      4.705327      6.916398
  C      -3.079840      5.214025      5.604205
  N      -4.158589      4.309220      5.210442
  H       0.077494      1.180625      5.623207
  H      -0.647040      0.735958      7.187283
  H      -0.543628      3.452533      5.766151
  H      -0.304059      3.103427      7.499836
  H      -3.471287      6.236887      5.708858
  H      -2.303026      5.218874      4.818705
  H      -3.251358      4.905016      7.713154
  H      -1.571032      5.183975      7.191064
  H      -4.684613      1.891769      8.949726
  H      -4.848054      3.361625      7.972653
  H      -2.337452      1.599332      8.217590
  H      -2.512052      3.206242      8.972790
  C      -2.408874     -0.050210      4.943201
  N      -3.585627      0.225888      4.340435
  C      -4.334639     -0.652652      3.565448
  O      -5.142161     -0.243856      2.740645
  C      -4.125740     -2.125134      3.793912
  C      -4.193073     -2.987872      2.690484
  C      -4.039956     -4.361120      2.869648
  C      -3.841723     -4.895958      4.147716
  C      -3.801053     -4.027769      5.238421
  Br     -3.558473     -4.742261      6.993826
  C      -3.935554     -2.649322      5.081992
  C      -5.385406      4.805933      4.939993
  N      -5.735630      6.043002      5.184616
  C      -6.975112      6.431520      4.677883
  O      -7.467833      6.024795      3.622873
  C      -7.690766      7.459317      5.509996
  C      -8.811357      8.109893      4.977220
  C      -9.528336      9.018916      5.752941
  C      -9.151275      9.279980      7.074888
  C      -8.039988      8.614408      7.593186
  Br     -7.531546      8.932592      9.415961
  C      -7.297936      7.718496      6.831673
  C      -5.763190      1.723069      6.229300
  N      -6.674034      2.604775      6.611641
  C      -7.765957      2.773239      5.764124
  O      -7.898996      2.265489      4.644270
  C      -8.773372      3.762422      6.283804
  C      -8.770610      4.202020      7.615870
  C      -9.714460      5.133256      8.049718
  C     -10.663810      5.646575      7.161380
  C     -10.642557      5.210154      5.835354
  Br    -11.922500      5.933426      4.605551
  C      -9.714726      4.281495      5.381391
  H      -1.817146     -0.968049      4.815628
  H      -4.369667     -2.565521      1.700509
  H      -4.081113     -5.033303      2.010470
  H      -3.729875     -5.970562      4.292813
  H      -3.933583     -1.994178      5.953878
  H      -6.086118      4.092392      4.486381
  H      -9.113711      7.877191      3.955936
  H     -10.401873      9.524989      5.337334
  H      -9.711824      9.984147      7.690543
  H      -6.431641      7.203762      7.244803
  H      -6.003747      0.966963      5.463349
  H      -8.019080      3.805577      8.298270
  H      -9.712591      5.477363      9.086067
  H     -11.399253      6.380800      7.489725
  H      -9.668145      3.973926      4.337166
  N      -2.647734      2.669860      3.393086
  H      -2.785651      2.088937      2.564368
  H      -1.966080      3.405920      3.194328
74
Coordinates from ORCA-job orca E -13784.237032043462
  N      -2.008879      0.984222      5.637657
  Mo     -3.523103      2.334671      5.077046
  N      -4.568518      1.583645      6.858726
  C      -4.322057      2.425849      8.026542
  C      -2.823101      2.598947      8.117234
  N      -2.320617      3.222358      6.844349
  C      -0.895151      2.843327      6.614249
  C      -0.786810      1.336647      6.308628
  C      -2.517322      4.712362      6.899380
  C      -3.075383      5.213248      5.582846
  N      -4.153780      4.309081      5.192773
  H       0.093843      1.162240      5.668788
  H      -0.653952      0.741704      7.226281
  H      -0.533515      3.436760      5.764193
  H      -0.298787      3.111974      7.501747
  H      -3.462956      6.237944      5.683013
  H      -2.298623      5.215316      4.797790
  H      -3.247431      4.912361      7.692841
  H      -1.566665      5.191963      7.177772
  H      -4.694882      1.932108      8.940568
  H      -4.844869      3.394444      7.955918
  H      -2.346164      1.617551      8.222113
  H      -2.510527      3.229694      8.964510
  C      -2.396953     -0.057187      4.949239
  N      -3.562289      0.237985      4.333884
  C      -4.310127     -0.630643      3.551058
  O      -5.100422     -0.207957      2.715074
  C      -4.123868     -2.103928      3.784631
  C      -4.183604     -2.966844      2.682172
  C      -4.053272     -4.340360      2.865697
  C      -3.886949     -4.874522      4.146594
  C      -3.853823     -4.005677      5.235396
  Br     -3.656371     -4.719934      6.995965
  C      -3.964824     -2.627172      5.075025
  C      -5.376542      4.803354      4.916501
  N      -5.726815      6.041864      5.148986
  C      -6.970007      6.426566      4.655617
  O      -7.473260      6.005083      3.612642
  C      -7.688317      7.435303      5.506515
  C      -8.826453      8.072665      4.998222
  C      -9.535996      8.972882      5.788032
  C      -9.135186      9.236562      7.100622
  C      -8.010393      8.579370      7.595669
  Br     -7.471922      8.896284      9.408615
  C      -7.274325      7.693591      6.819719
  C      -5.774067      1.743896      6.246336
  N      -6.688430      2.613123      6.639718
  C      -7.781491      2.768913      5.789666
  O      -7.923540      2.228289      4.686451
  C      -8.786881      3.763172      6.296175
  C      -8.780580      4.223741      7.618929
  C      -9.728348      5.153864      8.040909
  C     -10.685288      5.644029      7.150017
  C     -10.666060      5.187464      5.832902
  Br    -11.957909      5.879364      4.599105
  C      -9.734661      4.259946      5.389663
  H      -1.817864     -0.983565      4.829930
  H      -4.337309     -2.544816      1.689540
  H      -4.087613     -5.013213      2.008502
  H      -3.794056     -5.949185      4.295331
  H      -3.968490     -1.971318      5.945204
  H      -6.072518      4.078944      4.475969
  H      -9.146726      7.838348      3.983874
  H     -10.420679      9.471661      5.391117
  H      -9.686944      9.937027      7.726364
  H      -6.395289      7.188784      7.214843
  H      -5.989714      1.012963      5.449486
  H      -8.023552      3.845614      8.303449
  H      -9.723935      5.515599      9.069785
  H     -11.426248      6.374243      7.470308
  H      -9.692005      3.935690      4.350974
  N      -2.586936      2.666447      3.399461
  H      -2.699303      2.061614      2.582767
  H      -1.916044      3.410533      3.189411
74
Coordinates from ORCA-job orca E -13784.240011184154
  N      -1.990489      0.965723      5.653614
  Mo     -3.488208      2.332162      5.078808
  N      -4.574145      1.595495      6.855688
  C      -4.324113      2.430329      8.026681
  C      -2.824645      2.599406      8.122839
  N      -2.317552      3.218346      6.851062
  C      -0.892305      2.837719      6.628629
  C      -0.779385      1.327193      6.337684
  C      -2.521195      4.706577      6.899872
  C      -3.087052      5.202501      5.582327
  N      -4.162257      4.294115      5.192057
  H       0.111520      1.149230      5.713352
  H      -0.656057      0.742475      7.263132
  H      -0.527962      3.421830      5.773449
  H      -0.295783      3.113323      7.513947
  H      -3.475306      6.226788      5.684368
  H      -2.311179      5.209180      4.796689
  H      -3.253869      4.904544      7.691413
  H      -1.574926      5.193876      7.178246
  H      -4.700190      1.938832      8.940238
  H      -4.845037      3.400061      7.956215
  H      -2.353183      1.616013      8.232312
  H      -2.512962      3.229796      8.970213
  C      -2.377774     -0.064255      4.952165
  N      -3.533021      0.245762      4.323674
  C      -4.276373     -0.610601      3.528909
  O      -5.050701     -0.171736      2.683351
  C      -4.111419     -2.085446      3.755176
  C      -4.160877     -2.941965      2.647732
  C      -4.050279     -4.317333      2.826639
  C      -3.914924     -4.858695      4.107298
  C      -3.892285     -3.996104      5.200651
  Br     -3.738631     -4.720031      6.961378
  C      -3.983438     -2.616136      5.045341
  C      -5.383126      4.781501      4.913583
  N      -5.743861      6.019006      5.133305
  C      -6.987674      6.390919      4.638958
  O      -7.476541      5.969143      3.588303
  C      -7.704432      7.413950      5.470848
  C      -8.836103      8.050298      4.948027
  C      -9.541012      8.969634      5.718666
  C      -9.141889      9.253349      7.026829
  C      -8.025183      8.595612      7.537408
  Br     -7.491402      8.937523      9.345869
  C      -7.293136      7.691140      6.780240
  C      -5.785077      1.740907      6.275220
  N      -6.709047      2.588395      6.690738
  C      -7.811883      2.741447      5.854581
  O      -7.970262      2.193868      4.755720
  C      -8.799686      3.750631      6.360211
  C      -8.778011      4.218535      7.679357
  C      -9.711826      5.161250      8.102345
  C     -10.668435      5.657327      7.215755
  C     -10.663322      5.194654      5.901378
  Br    -11.950550      5.899516      4.672125
  C      -9.747510      4.252999      5.457412
  H      -1.807394     -0.996457      4.836429
  H      -4.291260     -2.513693      1.654767
  H      -4.075941     -4.985620      1.966095
  H      -3.838097     -5.934839      4.252519
  H      -3.995131     -1.964620      5.918406
  H      -6.075388      4.048671      4.481516
  H      -9.155151      7.800229      3.937197
  H     -10.419797      9.468488      5.309836
  H      -9.688307      9.970751      7.637400
  H      -6.419226      7.187578      7.186973
  H      -5.977059      1.039306      5.445696
  H      -8.020533      3.836017      8.360287
  H      -9.695459      5.529039      9.128577
  H     -11.398999      6.397085      7.536952
  H      -9.717554      3.922065      4.420764
  N      -2.521698      2.675603      3.405602
  H      -2.607393      2.057587      2.595349
  H      -1.863086      3.429098      3.190631
74
Coordinates from ORCA-job orca E -13784.242524346333
  N      -1.971473      0.950735      5.675470
  Mo     -3.446502      2.332862      5.078106
  N      -4.577307      1.621962      6.848896
  C      -4.322251      2.451923      8.023764
  C      -2.822730      2.611133      8.125850
  N      -2.305965      3.219936      6.853266
  C      -0.880258      2.832645      6.643176
  C      -0.769593      1.317252      6.372991
  C      -2.511667      4.709122      6.888251
  C      -3.083312      5.195716      5.568178
  N      -4.157740      4.281480      5.180955
  H       0.131061      1.128863      5.765599
  H      -0.660896      0.744720      7.308146
  H      -0.509371      3.402510      5.781032
  H      -0.284691      3.116641      7.526912
  H      -3.471877      6.220307      5.668354
  H      -2.308524      5.202845      4.781349
  H      -3.245588      4.912397      7.677691
  H      -1.567758      5.203741      7.162147
  H      -4.705382      1.965256      8.937061
  H      -4.837519      3.424771      7.950175
  H      -2.360459      1.624076      8.243659
  H      -2.511866      3.242881      8.972725
  C      -2.358794     -0.071488      4.962221
  N      -3.502501      0.253369      4.317036
  C      -4.244945     -0.591458      3.510074
  O      -5.002182     -0.139794      2.654558
  C      -4.104589     -2.068631      3.731615
  C      -4.146360     -2.921135      2.620251
  C      -4.058005     -4.299088      2.796696
  C      -3.953109     -4.846383      4.078474
  C      -3.938084     -3.987653      5.175593
  Br     -3.827006     -4.718815      6.936656
  C      -4.007028     -2.605369      5.023071
  C      -5.381137      4.762071      4.904672
  N      -5.747653      5.999886      5.113763
  C      -6.997105      6.363930      4.628295
  O      -7.500756      5.920345      3.592258
  C      -7.712650      7.387838      5.459482
  C      -8.855783      8.010315      4.943844
  C      -9.554924      8.937834      5.711058
  C      -9.138248      9.242983      7.009640
  C      -8.011473      8.597211      7.515044
  Br     -7.454690      8.966549      9.311159
  C      -7.285013      7.684986      6.760209
  C      -5.796407      1.751271      6.292945
  N      -6.730125      2.579720      6.722213
  C      -7.840419      2.726308      5.894559
  O      -8.021009      2.153044      4.812229
  C      -8.819551      3.748727      6.391106
  C      -8.780719      4.244372      7.700559
  C      -9.709307      5.196879      8.115868
  C     -10.677696      5.674682      7.231180
  C     -10.690186      5.184473      5.925898
  Br    -11.995939      5.860108      4.700197
  C      -9.779778      4.232369      5.490196
  H      -1.799075     -1.011436      4.853669
  H      -4.253154     -2.487749      1.626090
  H      -4.077331     -4.964592      1.933075
  H      -3.894042     -5.924550      4.221570
  H      -4.024513     -1.956125      5.898263
  H      -6.077689      4.021103      4.489952
  H      -9.186895      7.744628      3.940423
  H     -10.441843      9.426997      5.306647
  H      -9.678548      9.968789      7.616780
  H      -6.401931      7.192268      7.161697
  H      -5.969863      1.075884      5.436582
  H      -8.014446      3.875042      8.379849
  H      -9.680017      5.585545      9.134770
  H     -11.406419      6.419366      7.547250
  H      -9.766694      3.876259      4.461160
  N      -2.448190      2.680714      3.417496
  H      -2.507977      2.049942      2.615328
  H      -1.799983      3.441557      3.200051
74
Coordinates from ORCA-job orca E -13784.244734363818
  N      -1.957820      0.937039      5.697196
  Mo     -3.412046      2.330548      5.083155
  N      -4.581618      1.637801      6.843945
  C      -4.323129      2.456491      8.028158
  C      -2.823880      2.609060      8.133951
  N      -2.298749      3.214253      6.862755
  C      -0.871087      2.823943      6.662985
  C      -0.762694      1.304984      6.406807
  C      -2.509323      4.704539      6.888524
  C      -3.088679      5.184776      5.568159
  N      -4.159579      4.261774      5.181859
  H       0.145645      1.107874      5.813526
  H      -0.668053      0.740246      7.348419
  H      -0.495516      3.383285      5.795899
  H      -0.276808      3.113668      7.545983
  H      -3.481676      6.207708      5.669630
  H      -2.316464      5.196556      4.778968
  H      -3.242421      4.910411      7.678431
  H      -1.568014      5.208222      7.155224
  H      -4.711430      1.967074      8.937775
  H      -4.835942      3.431364      7.957181
  H      -2.368671      1.619008      8.255306
  H      -2.515442      3.239069      8.983318
  C      -2.341319     -0.077679      4.968763
  N      -3.474403      0.259190      4.308512
  C      -4.214989     -0.573978      3.486684
  O      -4.959095     -0.111072      2.625571
  C      -4.091400     -2.053992      3.697374
  C      -4.126495     -2.898846      2.579410
  C      -4.053411     -4.279463      2.747899
  C      -3.970437     -4.836819      4.027970
  C      -3.961506     -3.985651      5.131839
  Br     -3.880542     -4.729709      6.889124
  C      -4.015190     -2.600933      4.987445
  C      -5.387455      4.733846      4.907324
  N      -5.760950      5.971553      5.106117
  C      -7.012616      6.325692      4.616997
  O      -7.518644      5.867279      3.587365
  C      -7.726290      7.367761      5.426908
  C      -8.868025      7.981901      4.897028
  C      -9.564013      8.930491      5.642551
  C      -9.145138      9.265220      6.934027
  C      -8.019879      8.627591      7.455200
  Br     -7.460733      9.037605      9.242094
  C      -7.296698      7.694592      6.721057
  C      -5.813071      1.748851      6.313700
  N      -6.755921      2.551850      6.767110
  C      -7.879880      2.695063      5.957614
  O      -8.088695      2.106443      4.888974
  C      -8.839970      3.738075      6.452120
  C      -8.775153      4.254881      7.753487
  C      -9.686718      5.225543      8.167843
  C     -10.662996      5.701070      7.289652
  C     -10.701269      5.190510      5.991418
  Br    -12.015493      5.863721      4.773626
  C      -9.808451      4.219320      5.558075
  H      -1.789342     -1.022930      4.863132
  H      -4.216176     -2.457383      1.586541
  H      -4.067688     -4.938945      1.878815
  H      -3.923502     -5.917015      4.164506
  H      -4.037297     -1.956979      5.866931
  H      -6.086497      3.988585      4.502027
  H      -9.200139      7.693391      3.899793
  H     -10.449827      9.412843      5.226204
  H      -9.682384     10.008298      7.523795
  H      -6.414222      7.208700      7.133484
  H      -5.978558      1.102298      5.432611
  H      -8.002538      3.886480      8.426999
  H      -9.637210      5.629853      9.180502
  H     -11.378704      6.459539      7.604712
  H      -9.816010      3.845352      4.535012
  N      -2.385056      2.693414      3.438573
  H      -2.417976      2.055924      2.640458
  H      -1.750078      3.465849      3.224900
74
Coordinates from ORCA-job orca E -13784.246652173049
  N      -1.951981      0.926541      5.719062
  Mo     -3.382950      2.329324      5.086046
  N      -4.589688      1.658726      6.833419
  C      -4.330884      2.466352      8.026678
  C      -2.831655      2.611306      8.138752
  N      -2.294214      3.211116      6.870030
  C      -0.864868      2.815079      6.683246
  C      -0.762036      1.292387      6.440318
  C      -2.507047      4.702761      6.884355
  C      -3.092591      5.176289      5.562918
  N      -4.158763      4.244001      5.177996
  H       0.152617      1.083981      5.860790
  H      -0.683679      0.734831      7.387721
  H      -0.483033      3.363644      5.812117
  H      -0.273784      3.110063      7.566628
  H      -3.491545      6.196926      5.664470
  H      -2.323157      5.192226      4.771350
  H      -3.237594      4.913149      7.675572
  H      -1.566852      5.213212      7.142200
  H      -4.726398      1.973817      8.931298
  H      -4.840550      3.443438      7.957425
  H      -2.384143      1.618432      8.264895
  H      -2.526418      3.240291      8.990275
  C      -2.328767     -0.081903      4.975827
  N      -3.450695      0.264354      4.300570
  C      -4.188383     -0.559428      3.464874
  O      -4.919809     -0.087956      2.598321
  C      -4.076943     -2.041968      3.667385
  C      -4.103524     -2.880459      2.544209
  C      -4.041935     -4.262801      2.705975
  C      -3.978917     -4.828330      3.984094
  C      -3.978023     -3.983469      5.093299
  Br     -3.924428     -4.738209      6.846855
  C      -4.020277     -2.597232      4.955751
  C      -5.391941      4.707329      4.908501
  N      -5.770673      5.944790      5.101476
  C      -7.028841      6.287164      4.618383
  O      -7.548928      5.806258      3.605832
  C      -7.735344      7.346043      5.413190
  C      -8.883189      7.947520      4.881470
  C      -9.570821      8.914508      5.611789
  C      -9.137056      9.280636      6.890132
  C      -8.005764      8.655469      7.414596
  Br     -7.426031      9.109429      9.184506
  C      -7.291086      7.704425      6.694604
  C      -5.833588      1.750551      6.325881
  N      -6.783380      2.529471      6.802425
  C      -7.922635      2.660610      6.012178
  O      -8.166179      2.037368      4.971517
  C      -8.862408      3.729060      6.495384
  C      -8.764055      4.285031      7.779042
  C      -9.658252      5.276384      8.183943
  C     -10.650168      5.733825      7.313177
  C     -10.721771      5.184777      6.031448
  Br    -12.057914      5.831166      4.823111
  C      -9.846210      4.192615      5.608674
  H      -1.783116     -1.031347      4.873433
  H      -4.177644     -2.432528      1.552657
  H      -4.049800     -4.917018      1.832441
  H      -3.941176     -5.909864      4.115038
  H      -4.049151     -1.957833      5.838554
  H      -6.094588      3.958350      4.515256
  H      -9.225998      7.634917      3.894961
  H     -10.461503      9.386559      5.193326
  H      -9.667354     10.038829      7.467388
  H      -6.403449      7.228468      7.108420
  H      -5.999618      1.129583      5.426300
  H      -7.979598      3.929178      8.446118
  H      -9.582930      5.710245      9.183009
  H     -11.353170      6.507448      7.620986
  H      -9.879788      3.786967      4.598095
  N      -2.327131      2.705576      3.462192
  H      -2.332511      2.063708      2.667057
  H      -1.705769      3.490716      3.255816
74
Coordinates from ORCA-job orca E -13784.248342497749
  N      -1.954567      0.916602      5.738788
  Mo     -3.362723      2.327601      5.090426
  N      -4.601430      1.676430      6.820978
  C      -4.343664      2.469897      8.024310
  C      -2.844291      2.608022      8.144157
  N      -2.294054      3.205249      6.880060
  C      -0.863876      2.802663      6.705297
  C      -0.768123      1.277073      6.470448
  C      -2.507607      4.697869      6.886436
  C      -3.099638      5.168474      5.565334
  N      -4.159887      4.227881      5.179645
  H       0.151078      1.058079      5.902471
  H      -0.705501      0.724105      7.421600
  H      -0.475852      3.343235      5.832148
  H      -0.276641      3.100276      7.590144
  H      -3.505761      6.185919      5.669544
  H      -2.333258      5.191062      4.771380
  H      -3.233547      4.911458      7.680953
  H      -1.567016      5.211905      7.135405
  H      -4.746055      1.971388      8.922279
  H      -4.850340      3.449139      7.960014
  H      -2.403606      1.612641      8.272697
  H      -2.542166      3.234450      8.998744
  C      -2.322051     -0.084570      4.979424
  N      -3.433590      0.269650      4.291389
  C      -4.166592     -0.545635      3.442098
  O      -4.888154     -0.066098      2.572563
  C      -4.061121     -2.030312      3.635667
  C      -4.078760     -2.861317      2.506879
  C      -4.022575     -4.244794      2.660183
  C      -3.973655     -4.819073      3.934909
  C      -3.981198     -3.981592      5.049750
  Br     -3.946368     -4.748283      6.798275
  C      -4.018273     -2.594459      4.920752
  C      -5.398046      4.682214      4.917258
  N      -5.782549      5.919175      5.105688
  C      -7.047774      6.246006      4.628430
  O      -7.581066      5.737039      3.636941
  C      -7.745858      7.326824      5.401447
  C      -8.901441      7.910936      4.867257
  C      -9.579358      8.900306      5.576432
  C      -9.127831      9.306842      6.836115
  C      -7.988866      8.698842      7.364272
  Br     -7.384463      9.209451      9.110343
  C      -7.284061      7.725765      6.664483
  C      -5.856683      1.749089      6.337141
  N      -6.811086      2.502852      6.841552
  C      -7.970183      2.614684      6.077191
  O      -8.252216      1.949839      5.073366
  C      -8.882861      3.715060      6.542578
  C      -8.743982      4.316941      7.801559
  C      -9.615264      5.333988      8.192321
  C     -10.623532      5.772188      7.330700
  C     -10.734528      5.178296      6.071945
  Br    -12.091111      5.799638      4.873573
  C      -9.882765      4.159432      5.664560
  H      -1.780044     -1.036125      4.877222
  H      -4.141780     -2.406570      1.517676
  H      -4.023708     -4.892812      1.782018
  H      -3.940172     -5.901520      4.059027
  H      -4.054183     -1.960745      5.807334
  H      -6.101538      3.929612      4.533022
  H      -9.257338      7.567473      3.895759
  H     -10.476147      9.358401      5.155526
  H      -9.650185     10.083235      7.396215
  H      -6.390053      7.263480      7.080177
  H      -6.030364      1.152337      5.422960
  H      -7.946917      3.974682      8.460775
  H      -9.508826      5.802984      9.172464
  H     -11.308775      6.565784      7.627285
  H      -9.946959      3.717170      4.671013
  N      -2.279756      2.720504      3.489429
  H      -2.256555      2.078291      2.694804
  H      -1.673757      3.520349      3.294026
74
Coordinates from ORCA-job orca E -13784.249934202928
  N      -1.956672      0.901964      5.761579
  Mo     -3.333683      2.324010      5.081360
  N      -4.626419      1.696038      6.782377
  C      -4.375133      2.467748      8.002188
  C      -2.876812      2.597750      8.142602
  N      -2.303286      3.195023      6.888864
  C      -0.870725      2.785284      6.739248
  C      -0.779858      1.257225      6.514524
  C      -2.518478      4.688037      6.887859
  C      -3.107388      5.157229      5.563784
  N      -4.157303      4.208621      5.165058
  H       0.149834      1.027069      5.966607
  H      -0.741398      0.709909      7.470848
  H      -0.468296      3.317247      5.867858
  H      -0.295446      3.084867      7.630676
  H      -3.522927      6.170642      5.669630
  H      -2.337113      5.189719      4.774505
  H      -3.245871      4.903622      7.680505
  H      -1.579371      5.205279      7.135928
  H      -4.791508      1.960197      8.888449
  H      -4.876793      3.450420      7.943955
  H      -2.444061      1.599493      8.274691
  H      -2.584517      3.218963      9.003975
  C      -2.310180     -0.091063      4.982462
  N      -3.404516      0.273332      4.269793
  C      -4.127432     -0.533920      3.402823
  O      -4.832840     -0.047632      2.523828
  C      -4.032830     -2.019904      3.595094
  C      -4.040176     -2.849785      2.465477
  C      -3.991765     -4.233213      2.618117
  C      -3.959848     -4.808399      3.892276
  C      -3.977198     -3.971956      5.007817
  Br     -3.965395     -4.739529      6.754880
  C      -4.007744     -2.585276      4.879796
  C      -5.398420      4.653837      4.899508
  N      -5.792183      5.888879      5.084548
  C      -7.058975      6.204333      4.601967
  O      -7.593993      5.676531      3.620127
  C      -7.754174      7.303548      5.352690
  C      -8.907014      7.879653      4.805295
  C      -9.581601      8.887324      5.493008
  C      -9.129639      9.320281      6.744615
  C      -7.993226      8.720167      7.286973
  Br     -7.388552      9.267159      9.023748
  C      -7.291648      7.729554      6.607698
  C      -5.891009      1.755285      6.322911
  N      -6.843417      2.481531      6.877050
  C      -8.025288      2.595377      6.146527
  O      -8.356535      1.908503      5.170931
  C      -8.904500      3.720171      6.621572
  C      -8.722560      4.332708      7.869979
  C      -9.567920      5.365820      8.274635
  C     -10.591358      5.810839      7.436604
  C     -10.743735      5.207826      6.186446
  Br    -12.120163      5.838985      5.018662
  C      -9.919513      4.171651      5.766310
  H      -1.772332     -1.045750      4.887369
  H      -4.089459     -2.394206      1.476206
  H      -3.985460     -4.880240      1.739239
  H      -3.931964     -5.890630      4.015503
  H      -4.051606     -1.952160      5.766381
  H      -6.098657      3.897704      4.516561
  H      -9.262857      7.515938      3.840774
  H     -10.476307      9.338866      5.061338
  H      -9.649666     10.111019      7.287703
  H      -6.399574      7.273374      7.033751
  H      -6.075094      1.197546      5.381229
  H      -7.914520      3.983498      8.510343
  H      -9.429420      5.841591      9.246980
  H     -11.256682      6.616956      7.744172
  H     -10.017019      3.719833      4.779051
  N      -2.202000      2.738953      3.517081
  H      -2.137647      2.097576      2.721841
  H      -1.614617      3.558029      3.340265
74
Coordinates from ORCA-job orca E -13784.251227575240
  N      -1.960804      0.898111      5.778730
  Mo     -3.305642      2.328700      5.062362
  N      -4.642472      1.742283      6.739726
  C      -4.393029      2.500590      7.967522
  C      -2.895152      2.617082      8.124774
  N      -2.299121      3.204382      6.877071
  C      -0.867527      2.781393      6.749805
  C      -0.789274      1.248399      6.542405
  C      -2.507709      4.698798      6.861637
  C      -3.097244      5.161532      5.534142
  N      -4.140133      4.205666      5.131706
  H       0.143870      1.000531      6.009767
  H      -0.771400      0.711631      7.505463
  H      -0.451492      3.299629      5.875738
  H      -0.300998      3.087028      7.645185
  H      -3.520290      6.171994      5.638260
  H      -2.325716      5.199167      4.746674
  H      -3.230478      4.924038      7.655753
  H      -1.565602      5.213922      7.101567
  H      -4.823398      1.992213      8.846525
  H      -4.885566      3.487966      7.910955
  H      -2.473013      1.615592      8.265528
  H      -2.607659      3.238998      8.987696
  C      -2.302706     -0.092032      4.991564
  N      -3.380578      0.278054      4.258282
  C      -4.095004     -0.527006      3.382723
  O      -4.777622     -0.036976      2.487225
  C      -4.015514     -2.013985      3.583451
  C      -3.998922     -2.845066      2.454679
  C      -3.969689     -4.229794      2.613205
  C      -3.982226     -4.805356      3.892172
  C      -4.023328     -3.967562      5.006267
  Br     -4.075426     -4.736019      6.759680
  C      -4.034138     -2.579490      4.872362
  C      -5.384581      4.643276      4.874476
  N      -5.782118      5.875329      5.068146
  C      -7.058362      6.182589      4.603039
  O      -7.610794      5.643370      3.637273
  C      -7.745723      7.281768      5.361502
  C      -8.911389      7.851651      4.833435
  C      -9.578008      8.856906      5.530231
  C      -9.106266      9.293221      6.772089
  C      -7.957607      8.699076      7.295371
  Br     -7.327696      9.248440      9.021461
  C      -7.263060      7.711881      6.606286
  C      -5.915167      1.781287      6.301796
  N      -6.863607      2.481122      6.891417
  C      -8.062619      2.574499      6.185018
  O      -8.414992      1.858048      5.242354
  C      -8.928364      3.716157      6.642534
  C      -8.724446      4.362664      7.871044
  C      -9.565682      5.404247      8.262334
  C     -10.607155      5.823135      7.430317
  C     -10.780315      5.186749      6.198713
  Br    -12.182472      5.780312      5.038187
  C      -9.960055      4.142292      5.792278
  H      -1.768752     -1.050165      4.907286
  H      -4.015178     -2.389515      1.461229
  H      -3.945302     -4.877570      1.735148
  H      -3.971297     -5.888941      4.020092
  H      -4.100563     -1.945762      5.757189
  H      -6.084951      3.883193      4.500291
  H      -9.283081      7.485103      3.876787
  H     -10.482789      9.303304      5.113476
  H      -9.620528     10.081099      7.322292
  H      -6.361885      7.259833      7.018022
  H      -6.115258      1.251286      5.355822
  H      -7.903444      4.031802      8.507267
  H      -9.411016      5.906470      9.219946
  H     -11.270367      6.634253      7.728538
  H     -10.075298      3.662160      4.819935
  N      -2.132309      2.747748      3.533087
  H      -2.030313      2.106251      2.742110
  H      -1.565639      3.583891      3.368608
74
Coordinates from ORCA-job orca E -13784.251757288897
  N      -1.987387      0.884839      5.790210
  Mo     -3.303709      2.324691      5.050738
  N      -4.672146      1.773851      6.701874
  C      -4.418637      2.511331      7.940278
  C      -2.921623      2.611489      8.110856
  N      -2.307889      3.195994      6.871973
  C      -0.879509      2.760270      6.759337
  C      -0.817032      1.226197      6.557963
  C      -2.505938      4.691211      6.853627
  C      -3.098455      5.157564      5.527811
  N      -4.137771      4.200245      5.118054
  H       0.114452      0.965306      6.033941
  H      -0.813580      0.694857      7.522049
  H      -0.452163      3.270206      5.886322
  H      -0.318150      3.064915      7.658187
  H      -3.526374      6.165069      5.637640
  H      -2.326106      5.204005      4.741794
  H      -3.220949      4.922925      7.652931
  H      -1.558267      5.198993      7.086403
  H      -4.860096      1.997896      8.810221
  H      -4.900355      3.504580      7.894781
  H      -2.510584      1.605915      8.252337
  H      -2.635028      3.228393      8.978187
  C      -2.320500     -0.100529      4.993442
  N      -3.387626      0.274160      4.251504
  C      -4.101244     -0.533463      3.380404
  O      -4.793372     -0.048295      2.496224
  C      -4.008518     -2.017612      3.577209
  C      -4.026960     -2.854205      2.454508
  C      -3.972760     -4.234875      2.607046
  C      -3.919680     -4.799982      3.873224
  C      -3.926120     -3.956892      4.981962
  Br     -3.878943     -4.710146      6.718030
  C      -3.966862     -2.573689      4.854734
  C      -5.383850      4.634680      4.871292
  N      -5.782479      5.865263      5.074909
  C      -7.062210      6.171414      4.618698
  O      -7.625479      5.623622      3.665448
  C      -7.738799      7.278769      5.373200
  C      -8.907042      7.848914      4.851331
  C      -9.562144      8.863053      5.544551
  C      -9.077171      9.307672      6.777135
  C      -7.926608      8.712451      7.294213
  Br     -7.280142      9.270835      9.009591
  C      -7.242743      7.717124      6.608372
  C      -5.952673      1.796490      6.288121
  N      -6.895547      2.469326      6.914810
  C      -8.111015      2.543070      6.234402
  O      -8.485783      1.790027      5.330754
  C      -8.960339      3.707292      6.665991
  C      -8.739877      4.387834      7.872996
  C      -9.566587      5.451743      8.239488
  C     -10.608185      5.860261      7.402737
  C     -10.797218      5.189759      6.191764
  Br    -12.196893      5.771072      5.021994
  C      -9.994020      4.120929      5.811416
  H      -1.789826     -1.060566      4.912789
  H      -4.090254     -2.406437      1.470450
  H      -3.976024     -4.886805      1.733521
  H      -3.883751     -5.879382      3.996124
  H      -4.002300     -1.936356      5.737031
  H      -6.082980      3.874108      4.496734
  H      -9.289464      7.476244      3.901730
  H     -10.468653      9.309986      5.132450
  H      -9.582985     10.101989      7.324948
  H      -6.339922      7.264743      7.015644
  H      -6.171739      1.293602      5.338332
  H      -7.917773      4.065939      8.512921
  H      -9.399899      5.980867      9.181191
  H     -11.258755      6.689649      7.681688
  H     -10.123253      3.613143      4.855922
  N      -2.094983      2.751926      3.554599
  H      -1.957536      2.116747      2.767676
  H      -1.546667      3.600657      3.404263
74
Coordinates from ORCA-job orca E -13784.253109575437
  N      -1.988992      0.885266      5.800773
  Mo     -3.286834      2.329814      5.041490
  N      -4.675551      1.792798      6.663980
  C      -4.426996      2.508778      7.914342
  C      -2.932583      2.604744      8.101436
  N      -2.303906      3.195334      6.874193
  C      -0.877126      2.754609      6.776356
  C      -0.820412      1.222272      6.573775
  C      -2.496683      4.690594      6.860951
  C      -3.091252      5.166723      5.538654
  N      -4.122145      4.207651      5.115158
  H       0.112124      0.957260      6.055694
  H      -0.825071      0.692820      7.537125
  H      -0.439571      3.263081      5.909511
  H      -0.324377      3.055815      7.681005
  H      -3.528365      6.168651      5.658845
  H      -2.316386      5.229667      4.756626
  H      -3.205842      4.922755      7.665133
  H      -1.544714      5.190984      7.091674
  H      -4.876165      1.984679      8.772967
  H      -4.905265      3.503956      7.882944
  H      -2.524462      1.598560      8.240817
  H      -2.652834      3.215094      8.974919
  C      -2.310076     -0.095460      4.992783
  N      -3.364521      0.283623      4.235246
  C      -4.066222     -0.520172      3.349580
  O      -4.733060     -0.028024      2.446005
  C      -3.993308     -2.006086      3.552316
  C      -3.965356     -2.837635      2.423915
  C      -3.934277     -4.220901      2.579414
  C      -3.954960     -4.794356      3.854420
  C      -4.008788     -3.956217      4.967385
  Br     -4.066931     -4.721467      6.715832
  C      -4.024351     -2.570025      4.836995
  C      -5.374051      4.631095      4.879886
  N      -5.788598      5.856854      5.089406
  C      -7.073288      6.142256      4.634241
  O      -7.629428      5.575159      3.691084
  C      -7.754538      7.263130      5.361712
  C      -8.930748      7.807602      4.830056
  C      -9.589382      8.836925      5.496998
  C      -9.099551      9.323099      6.713003
  C      -7.941238      8.752615      7.239677
  Br     -7.287248      9.368158      8.932818
  C      -7.254175      7.741938      6.580459
  C      -5.958768      1.802857      6.265389
  N      -6.903374      2.447108      6.926196
  C      -8.143272      2.499939      6.285341
  O      -8.563009      1.700335      5.431095
  C      -8.971320      3.678413      6.716065
  C      -8.710604      4.379348      7.902758
  C      -9.508798      5.464713      8.267888
  C     -10.558436      5.878056      7.447183
  C     -10.787705      5.186501      6.255857
  Br    -12.193286      5.780726      5.103394
  C     -10.018432      4.091586      5.879827
  H      -1.776625     -1.052570      4.911673
  H      -3.973061     -2.383731      1.432717
  H      -3.900273     -4.868936      1.701980
  H      -3.939690     -5.876055      3.980222
  H      -4.101698     -1.937373      5.721644
  H      -6.062252      3.863564      4.497402
  H      -9.317336      7.403229      3.893385
  H     -10.501693      9.264060      5.077660
  H      -9.608139     10.129953      7.240906
  H      -6.344684      7.310218      6.994980
  H      -6.185248      1.317498      5.302991
  H      -7.879518      4.057769      8.528484
  H      -9.311039      6.009614      9.194260
  H     -11.183205      6.728055      7.723002
  H     -10.181528      3.566577      4.940216
  N      -2.050635      2.769949      3.572515
  H      -1.875313      2.134195      2.789835
  H      -1.527005      3.637258      3.430562
74
Coordinates from ORCA-job orca E -13784.253458423553
  N      -1.992098      0.886338      5.814771
  Mo     -3.260581      2.343984      5.021316
  N      -4.678617      1.835130      6.615307
  C      -4.439556      2.539121      7.873091
  C      -2.946679      2.622384      8.083370
  N      -2.289668      3.205441      6.865261
  C      -0.866468      2.746549      6.791382
  C      -0.824774      1.212263      6.597097
  C      -2.462017      4.703479      6.848327
  C      -3.046127      5.187691      5.523743
  N      -4.074001      4.234356      5.087596
  H       0.112338      0.931311      6.088483
  H      -0.846008      0.688318      7.566454
  H      -0.408217      3.245568      5.928944
  H      -0.325727      3.045164      7.703830
  H      -3.483978      6.189285      5.646630
  H      -2.264740      5.255380      4.748891
  H      -3.166376      4.949630      7.652464
  H      -1.501684      5.187621      7.077962
  H      -4.905645      2.013590      8.722517
  H      -4.908678      3.539065      7.843461
  H      -2.549803      1.612781      8.232460
  H      -2.675943      3.231669      8.959798
  C      -2.306208     -0.091594      4.999894
  N      -3.345457      0.296215      4.221722
  C      -4.041869     -0.505076      3.328131
  O      -4.686642     -0.008495      2.406636
  C      -3.997228     -1.991793      3.548695
  C      -3.962806     -2.834030      2.429113
  C      -3.962987     -4.218885      2.600852
  C      -4.021845     -4.783171      3.883281
  C      -4.079973     -3.933607      4.986358
  Br     -4.188069     -4.685407      6.744578
  C      -4.064200     -2.545491      4.839822
  C      -5.327222      4.656202      4.861099
  N      -5.750678      5.877212      5.081229
  C      -7.037961      6.150380      4.625973
  O      -7.589968      5.570994      3.687505
  C      -7.737017      7.257612      5.357762
  C      -8.933412      7.770532      4.838192
  C      -9.614699      8.779592      5.511910
  C      -9.126035      9.277976      6.722639
  C      -7.944568      8.742496      7.235585
  Br     -7.287820      9.378649      8.919794
  C      -7.235901      7.750936      6.569842
  C      -5.958243      1.834184      6.218191
  N      -6.910555      2.451079      6.896213
  C      -8.157559      2.494261      6.275943
  O      -8.561550      1.724190      5.414010
  C      -8.988527      3.658615      6.719444
  C      -8.717961      4.344115      7.905028
  C      -9.514098      5.420416      8.286116
  C     -10.572618      5.840331      7.482344
  C     -10.814754      5.160673      6.293377
  Br    -12.237102      5.760250      5.165333
  C     -10.047534      4.074460      5.901391
  H      -1.774677     -1.051277      4.923904
  H      -3.942041     -2.387546      1.431955
  H      -3.925032     -4.875581      1.731015
  H      -4.032059     -5.866303      4.021899
  H      -4.147124     -1.903697      5.716570
  H      -6.009595      3.888137      4.471577
  H      -9.320160      7.355833      3.907389
  H     -10.544306      9.179765      5.103265
  H      -9.653969     10.066334      7.257319
  H      -6.309969      7.344899      6.974440
  H      -6.184022      1.356019      5.246462
  H      -7.879535      4.019862      8.516992
  H      -9.308038      5.953018      9.210720
  H     -11.192847      6.686496      7.768874
  H     -10.227297      3.553160      4.965896
  N      -1.989292      2.773455      3.574855
  H      -1.776631      2.128756      2.802566
  H      -1.488741      3.655604      3.430171
74
Coordinates from ORCA-job orca E -13784.244782075148
  N      -2.006308      0.873315      5.819039
  Mo     -3.278871      2.333804      5.044931
  N      -4.689462      1.839950      6.654411
  C      -4.430002      2.551619      7.905159
  C      -2.933177      2.623093      8.096740
  N      -2.285989      3.196072      6.869726
  C      -0.865466      2.733463      6.779367
  C      -0.830188      1.198267      6.584670
  C      -2.450689      4.694662      6.852339
  C      -3.048108      5.175577      5.532870
  N      -4.085880      4.224406      5.113034
  H       0.096747      0.916643      6.064774
  H      -0.839643      0.673594      7.551816
  H      -0.415596      3.229914      5.910247
  H      -0.311999      3.031690      7.684471
  H      -3.479390      6.180138      5.657829
  H      -2.276170      5.236800      4.747995
  H      -3.145244      4.947805      7.663773
  H      -1.485976      5.178016      7.067491
  H      -4.889571      2.033880      8.762643
  H      -4.895081      3.554211      7.873486
  H      -2.543688      1.610025      8.248092
  H      -2.650700      3.235495      8.968253
  C      -2.331176     -0.103682      5.008803
  N      -3.378624      0.284775      4.247262
  C      -4.085437     -0.516603      3.366332
  O      -4.752555     -0.025661      2.466489
  C      -4.007277     -1.998784      3.557125
  C      -3.984632     -2.825371      2.425183
  C      -3.939069     -4.204058      2.567241
  C      -3.938459     -4.777895      3.831491
  C      -3.986888     -3.945009      4.948480
  Br     -4.012962     -4.711603      6.683402
  C      -4.017752     -2.563178      4.832013
  C      -5.336376      4.656540      4.900917
  N      -5.740134      5.881698      5.124277
  C      -7.019207      6.181316      4.666715
  O      -7.576450      5.625187      3.714896
  C      -7.693737      7.304486      5.400234
  C      -8.863734      7.854748      4.871514
  C      -9.523927      8.881234      5.545097
  C      -9.041415      9.357820      6.766304
  C      -7.885462      8.786121      7.289314
  Br     -7.237049      9.394012      8.987525
  C      -7.196709      7.778182      6.622100
  C      -5.976232      1.825878      6.268668
  N      -6.935513      2.445354      6.914590
  C      -8.211215      2.413530      6.316847
  O      -8.678648      1.500275      5.526556
  C      -9.039518      3.615268      6.705101
  C      -8.712324      4.457080      7.828142
  C      -9.514712      5.559263      8.148225
  C     -10.638225      5.847907      7.346339
  C     -10.937564      5.012578      6.220353
  Br    -12.449496      5.427071      5.095952
  C     -10.161593      3.900979      5.890904
  H      -1.803114     -1.064937      4.925282
  H      -4.006074     -2.370126      1.441975
  H      -3.908463     -4.847755      1.686965
  H      -3.910200     -5.855882      3.946792
  H      -4.087687     -1.934273      5.719405
  H      -6.034953      3.901468      4.519437
  H      -9.245808      7.455920      3.933744
  H     -10.433696      9.309830      5.128589
  H      -9.555193     10.157045      7.301685
  H      -6.290719      7.343585      7.033828
  H      -6.194369      1.331244      5.322820
  H      -7.825419      4.230942      8.438389
  H      -9.263740      6.213237      9.024192
  H     -11.266362      6.709793      7.585852
  H     -10.387504      3.256362      5.004907
  N      -2.052635      2.763658      3.562733
  H      -1.869536      2.123413      2.798516
  H      -1.553452      3.641451      3.394372
74
Coordinates from ORCA-job orca E -13784.255001225023
  N      -1.996664      0.868328      5.818406
  Mo     -3.251153      2.343978      5.033430
  N      -4.685746      1.868416      6.623176
  C      -4.423055      2.567262      7.880199
  C      -2.925203      2.623720      8.082601
  N      -2.260391      3.196293      6.862390
  C      -0.843348      2.719965      6.781289
  C      -0.819445      1.184885      6.586522
  C      -2.409821      4.697627      6.847766
  C      -3.000062      5.189112      5.528268
  N      -4.039992      4.246568      5.100449
  H       0.107446      0.896610      6.069357
  H      -0.835326      0.660934      7.553815
  H      -0.383847      3.213745      5.915877
  H      -0.293570      3.013269      7.690090
  H      -3.426383      6.194980      5.655857
  H      -2.224058      5.250356      4.747731
  H      -3.101502      4.956103      7.659817
  H      -1.438883      5.167230      7.065969
  H      -4.892569      2.048694      8.732117
  H      -4.876943      3.575789      7.855513
  H      -2.545023      1.606948      8.232728
  H      -2.641884      3.230114      8.957664
  C      -2.325219     -0.103645      5.003420
  N      -3.365726      0.296242      4.236845
  C      -4.074495     -0.501488      3.352624
  O      -4.725596     -0.005325      2.439699
  C      -4.018928     -1.985985      3.559675
  C      -3.976732     -2.818948      2.431717
  C      -3.953810     -4.199775      2.589031
  C      -3.999183     -4.770080      3.865311
  C      -4.068146     -3.930712      4.977408
  Br     -4.158693     -4.691870      6.728109
  C      -4.074240     -2.546285      4.845323
  C      -5.291146      4.676364      4.884849
  N      -5.709415      5.897870      5.108943
  C      -6.986922      6.177079      4.633514
  O      -7.510375      5.620443      3.667361
  C      -7.707071      7.271512      5.363771
  C      -8.895445      7.781319      4.826494
  C      -9.603987      8.773385      5.497014
  C      -9.151195      9.255934      6.723322
  C      -7.975091      8.725974      7.253399
  Br     -7.364911      9.344050      8.957605
  C      -7.239182      7.752013      6.590256
  C      -5.971992      1.858414      6.245294
  N      -6.924829      2.466376      6.916792
  C      -8.177999      2.481643      6.306490
  O      -8.604703      1.644077      5.484286
  C      -9.018439      3.651476      6.729515
  C      -8.742364      4.377472      7.895895
  C      -9.545254      5.458777      8.253403
  C     -10.614762      5.846370      7.444237
  C     -10.862900      5.126669      6.275260
  Br    -12.299171      5.681481      5.137893
  C     -10.092893      4.030596      5.909991
  H      -1.801731     -1.067332      4.919775
  H      -3.963468     -2.366918      1.439065
  H      -3.906431     -4.849025      1.712371
  H      -3.990249     -5.849923      3.992588
  H      -4.162569     -1.912456      5.728861
  H      -5.978508      3.913803      4.494027
  H      -9.255796      7.375617      3.885271
  H     -10.529206      9.169130      5.075260
  H      -9.704304     10.026460      7.257671
  H      -6.318520      7.349040      7.008422
  H      -6.193439      1.382113      5.276903
  H      -7.895897      4.078843      8.511796
  H      -9.335371      6.020170      9.163472
  H     -11.238319      6.698517      7.710792
  H     -10.283074      3.475269      4.992931
  N      -2.038488      2.771591      3.552347
  H      -1.859575      2.137484      2.793090
  H      -1.540263      3.642142      3.376611
74
Coordinates from ORCA-job orca E -13784.253435088734
  N      -1.983655      0.883083      5.841744
  Mo     -3.236666      2.345969      5.035949
  N      -4.696272      1.861214      6.593270
  C      -4.462018      2.552819      7.861281
  C      -2.968825      2.618838      8.093699
  N      -2.281874      3.200489      6.887911
  C      -0.858724      2.734721      6.834533
  C      -0.817347      1.203693      6.632908
  C      -2.437675      4.701366      6.876573
  C      -3.008680      5.196501      5.549436
  N      -4.034666      4.247520      5.101249
  H       0.122325      0.923482      6.128380
  H      -0.843549      0.676075      7.600064
  H      -0.387226      3.234941      5.980773
  H      -0.328106      3.026459      7.756623
  H      -3.445117      6.198867      5.676165
  H      -2.219539      5.267045      4.782106
  H      -3.141951      4.956559      7.677510
  H      -1.472141      5.173581      7.109346
  H      -4.943842      2.024709      8.701672
  H      -4.920916      3.557065      7.833482
  H      -2.585821      1.604593      8.247258
  H      -2.709213      3.220949      8.978683
  C      -2.289266     -0.089235      5.013055
  N      -3.321692      0.301993      4.227980
  C      -4.017169     -0.491076      3.324467
  O      -4.656963      0.014874      2.404746
  C      -3.985620     -1.980366      3.528710
  C      -3.959625     -2.811782      2.401684
  C      -3.979988     -4.201523      2.559645
  C      -4.048613     -4.780786      3.835815
  C      -4.095953     -3.941607      4.946333
  Br     -4.215470     -4.712970      6.694907
  C      -4.061427     -2.548904      4.813728
  C      -5.288849      4.667519      4.877056
  N      -5.720556      5.888382      5.094006
  C      -7.011282      6.145067      4.633516
  O      -7.566870      5.536328      3.705413
  C      -7.719353      7.261572      5.344447
  C      -8.942805      7.724276      4.827819
  C      -9.631843      8.745132      5.481575
  C      -9.122095      9.305416      6.670121
  C      -7.912222      8.820975      7.180170
  Br     -7.223110      9.546857      8.829394
  C      -7.197216      7.817418      6.533709
  C      -5.973870      1.835575      6.204361
  N      -6.945172      2.416977      6.895446
  C      -8.203109      2.439492      6.304858
  O      -8.608298      1.669166      5.464359
  C      -9.031032      3.608833      6.749792
  C      -8.706885      4.345805      7.905545
  C      -9.478022      5.447639      8.280038
  C     -10.569085      5.838899      7.499740
  C     -10.871166      5.102434      6.343728
  Br    -12.337406      5.662535      5.245188
  C     -10.128353      3.990947      5.961024
  H      -1.753182     -1.043978      4.931555
  H      -3.932848     -2.353789      1.410220
  H      -3.950973     -4.850201      1.684302
  H      -4.075221     -5.868350      3.963530
  H      -4.138277     -1.915168      5.696000
  H      -5.972068      3.899127      4.483804
  H      -9.345226      7.259372      3.915343
  H     -10.584081      9.104380      5.076867
  H      -9.659499     10.099826      7.191643
  H      -6.248264      7.451825      6.934135
  H      -6.182325      1.362271      5.225141
  H      -7.839267      4.048374      8.496033
  H      -9.222520      6.025545      9.179646
  H     -11.168328      6.707061      7.778527
  H     -10.361413      3.422055      5.054251
  N      -2.011728      2.799646      3.552743
  H      -1.769039      2.121794      2.783817
  H      -1.537305      3.700681      3.386483
74
Coordinates from ORCA-job orca E -13784.256364217719
  N      -1.987326      0.878605      5.830832
  Mo     -3.227853      2.351929      5.017715
  N      -4.698931      1.904135      6.574760
  C      -4.447134      2.595868      7.838641
  C      -2.951504      2.640640      8.066013
  N      -2.257881      3.209089      6.857620
  C      -0.840053      2.727971      6.803269
  C      -0.814003      1.193110      6.611409
  C      -2.393718      4.712274      6.842957
  C      -2.965203      5.208647      5.516758
  N      -3.998303      4.267567      5.073193
  H       0.119189      0.899921      6.102299
  H      -0.839820      0.670926      7.582720
  H      -0.365436      3.219729      5.944160
  H      -0.305396      3.021347      7.722796
  H      -3.393820      6.214436      5.642335
  H      -2.177344      5.272237      4.747903
  H      -3.088130      4.980169      7.648786
  H      -1.419306      5.170688      7.066876
  H      -4.932475      2.076863      8.682197
  H      -4.892744      3.606776      7.811602
  H      -2.581005      1.621676      8.223076
  H      -2.681836      3.243860      8.947428
  C      -2.302640     -0.094266      5.009584
  N      -3.335330      0.301812      4.230316
  C      -4.040039     -0.496074      3.342339
  O      -4.687290      0.000903      2.426687
  C      -4.005638     -1.981911      3.564269
  C      -3.988540     -2.828156      2.449267
  C      -4.000364     -4.213141      2.623118
  C      -4.050949     -4.773027      3.902697
  C      -4.090368     -3.919209      5.001313
  Br     -4.184769     -4.664814      6.755963
  C      -4.064872     -2.531019      4.853135
  C      -5.248912      4.696198      4.855726
  N      -5.673948      5.913087      5.095790
  C      -6.944684      6.200957      4.609122
  O      -7.451111      5.670627      3.619589
  C      -7.684985      7.265886      5.362027
  C      -8.870520      7.781658      4.830687
  C      -9.595753      8.746717      5.521332
  C      -9.163768      9.192974      6.763048
  C      -7.990740      8.656940      7.287199
  Br     -7.408240      9.226243      9.010300
  C      -7.237361      7.711796      6.603327
  C      -5.980506      1.874724      6.195985
  N      -6.942611      2.457857      6.879395
  C      -8.208248      2.456528      6.298160
  O      -8.638988      1.624539      5.490696
  C      -9.043129      3.629719      6.727919
  C      -8.748539      4.355658      7.885808
  C      -9.537288      5.445653      8.249149
  C     -10.610373      5.843896      7.452828
  C     -10.877851      5.123918      6.292820
  Br    -12.313750      5.698231      5.169436
  C     -10.124502      4.016458      5.924921
  H      -1.772199     -1.053707      4.929135
  H      -3.973936     -2.384611      1.454654
  H      -3.977103     -4.873391      1.757138
  H      -4.069493     -5.856491      4.042863
  H      -4.133332     -1.885745      5.726932
  H      -5.934140      3.937684      4.453018
  H      -9.213257      7.404028      3.877290
  H     -10.517580      9.148076      5.103997
  H      -9.733456      9.938150      7.314379
  H      -6.319248      7.304116      7.016323
  H      -6.194859      1.399572      5.227394
  H      -7.897430      4.050553      8.489997
  H      -9.312240      6.006018      9.152916
  H     -11.220849      6.704736      7.721649
  H     -10.335823      3.456813      5.018294
  N      -2.043339      2.787184      3.510252
  H      -1.806763      2.097210      2.758413
  H      -1.591757      3.696859      3.313086
74
Coordinates from ORCA-job orca E -13784.255432779646
  N      -2.006709      0.858003      5.825776
  Mo     -3.237218      2.346180      5.030764
  N      -4.712966      1.916509      6.575736
  C      -4.437162      2.589884      7.845207
  C      -2.940495      2.612108      8.064837
  N      -2.245425      3.183578      6.862023
  C      -0.835627      2.691718      6.795798
  C      -0.825392      1.160867      6.593133
  C      -2.359469      4.687840      6.862450
  C      -2.935811      5.203781      5.545559
  N      -3.980471      4.277701      5.105648
  H       0.097065      0.866729      6.074614
  H      -0.845312      0.633974      7.557253
  H      -0.363182      3.186205      5.939157
  H      -0.292644      2.974514      7.711538
  H      -3.352552      6.212166      5.683722
  H      -2.152180      5.266982      4.772659
  H      -3.041536      4.958462      7.678217
  H      -1.375036      5.127478      7.081770
  H      -4.921181      2.068616      8.685963
  H      -4.869103      3.608547      7.836602
  H      -2.581941      1.587450      8.209569
  H      -2.657601      3.203609      8.950075
  C      -2.334790     -0.107022      5.000663
  N      -3.368788      0.301539      4.234091
  C      -4.076800     -0.494945      3.349283
  O      -4.719161     -0.002359      2.427118
  C      -4.018646     -1.975681      3.561870
  C      -3.949931     -2.810742      2.433491
  C      -3.915860     -4.185682      2.595095
  C      -3.978598     -4.749106      3.875516
  C      -4.075964     -3.908266      4.987507
  Br     -4.189758     -4.660584      6.744490
  C      -4.092104     -2.529178      4.851297
  C      -5.230775      4.710785      4.906013
  N      -5.651476      5.931133      5.139992
  C      -6.936155      6.198439      4.672944
  O      -7.471889      5.618722      3.717753
  C      -7.657619      7.295302      5.396396
  C      -8.884560      7.747250      4.882228
  C      -9.592273      8.745222      5.547252
  C      -9.096811      9.293424      6.745026
  C      -7.882598      8.820223      7.251190
  Br     -7.212386      9.530068      8.912135
  C      -7.149359      7.839102      6.594082
  C      -6.002951      1.888703      6.221070
  N      -6.959150      2.461102      6.913511
  C      -8.227975      2.426965      6.340864
  O      -8.664559      1.536005      5.573841
  C      -9.082512      3.596812      6.738513
  C      -8.797278      4.370769      7.870250
  C      -9.608267      5.453948      8.195209
  C     -10.691817      5.801163      7.384009
  C     -10.949112      5.033980      6.250397
  Br    -12.395840      5.540632      5.103084
  C     -10.177177      3.928881      5.924485
  H      -1.809601     -1.068201      4.906189
  H      -3.920676     -2.362755      1.437046
  H      -3.844672     -4.836896      1.718478
  H      -3.959999     -5.823818      4.006237
  H      -4.200754     -1.894005      5.734523
  H      -5.919831      3.950405      4.510473
  H      -9.275612      7.290460      3.962871
  H     -10.547821      9.095699      5.145406
  H      -9.650630     10.067677      7.276952
  H      -6.197808      7.481973      6.992794
  H      -6.219593      1.423394      5.242676
  H      -7.937542      4.106766      8.484580
  H      -9.392126      6.050179      9.079035
  H     -11.316994      6.658491      7.620361
  H     -10.384519      3.330908      5.040822
  N      -2.118572      2.789209      3.492305
  H      -1.953057      2.160379      2.762606
  H      -1.668752      3.667500      3.264936
74
Coordinates from ORCA-job orca E -13784.259054369279
  N      -1.992389      0.870267      5.836975
  Mo     -3.217980      2.352030      5.018794
  N      -4.716774      1.930829      6.543800
  C      -4.458151      2.603054      7.817628
  C      -2.964063      2.624271      8.058015
  N      -2.250389      3.195958      6.863811
  C      -0.837150      2.706490      6.819099
  C      -0.818005      1.175326      6.619318
  C      -2.363921      4.700605      6.863024
  C      -2.920752      5.216527      5.537844
  N      -3.956115      4.289049      5.081101
  H       0.113409      0.880645      6.109924
  H      -0.846984      0.649318      7.586974
  H      -0.354233      3.201187      5.967535
  H      -0.308024      2.992019      7.743099
  H      -3.341563      6.224429      5.670115
  H      -2.124768      5.281035      4.777532
  H      -3.055628      4.973199      7.669121
  H      -1.381966      5.138444      7.093872
  H      -4.954253      2.080769      8.652055
  H      -4.888691      3.621212      7.802950
  H      -2.607959      1.599452      8.207749
  H      -2.694955      3.214654      8.947897
  C      -2.308028     -0.097897      5.008663
  N      -3.337121      0.305295      4.229500
  C      -4.041247     -0.490489      3.338589
  O      -4.678024      0.006826      2.413031
  C      -4.005971     -1.974813      3.560904
  C      -3.957963     -2.818693      2.441516
  C      -3.959911     -4.200143      2.614764
  C      -4.034735     -4.759711      3.898083
  C      -4.107334     -3.908888      5.000695
  Br     -4.234453     -4.654174      6.760448
  C      -4.089703     -2.523819      4.852974
  C      -5.204536      4.720527      4.866174
  N      -5.635246      5.935691      5.112625
  C      -6.904341      6.216726      4.619131
  O      -7.399187      5.684010      3.623533
  C      -7.657103      7.277485      5.365198
  C      -8.855392      7.764309      4.832286
  C      -9.593467      8.725408      5.516495
  C      -9.160028      9.198044      6.753281
  C      -7.973874      8.691122      7.278208
  Br     -7.387731      9.298324      8.992184
  C      -7.209159      7.748610      6.601537
  C      -6.001634      1.894290      6.181847
  N      -6.962719      2.454440      6.887998
  C      -8.236327      2.428794      6.334042
  O      -8.670519      1.575315      5.557278
  C      -9.074788      3.603046      6.753838
  C      -8.749654      4.378894      7.879691
  C      -9.531754      5.480491      8.223601
  C     -10.630137      5.839567      7.438362
  C     -10.931439      5.066105      6.312284
  Br    -12.400039      5.588631      5.199714
  C     -10.184448      3.947161      5.966780
  H      -1.776419     -1.055923      4.920342
  H      -3.922604     -2.374761      1.443552
  H      -3.909042     -4.858667      1.745573
  H      -4.045237     -5.840055      4.037771
  H      -4.182073     -1.880789      5.729090
  H      -5.886693      3.963597      4.453557
  H      -9.197783      7.366536      3.882373
  H     -10.525523      9.104052      5.098911
  H      -9.739689      9.940703      7.300094
  H      -6.280525      7.364036      7.015182
  H      -6.214176      1.431130      5.197494
  H      -7.875592      4.108230      8.471331
  H      -9.278742      6.084102      9.101111
  H     -11.233690      6.711130      7.688541
  H     -10.425663      3.344672      5.088942
  N      -2.103055      2.795641      3.468314
  H      -1.908280      2.136029      2.727686
  H      -1.679343      3.695951      3.233678
74
Coordinates from ORCA-job orca E -13784.257697471247
  N      -1.990739      0.886215      5.863030
  Mo     -3.216038      2.350012      5.016580
  N      -4.736485      1.961880      6.532938
  C      -4.490857      2.655465      7.797994
  C      -2.998804      2.670983      8.054505
  N      -2.266226      3.222998      6.859444
  C      -0.849510      2.734391      6.835902
  C      -0.821867      1.198975      6.652859
  C      -2.372346      4.730543      6.837345
  C      -2.908829      5.227711      5.496243
  N      -3.942444      4.294335      5.045763
  H       0.113944      0.897999      6.150685
  H      -0.857070      0.680166      7.628182
  H      -0.358979      3.221278      5.980225
  H      -0.330355      3.033222      7.764085
  H      -3.327792      6.239734      5.608500
  H      -2.103739      5.275944      4.744057
  H      -3.073057      5.019629      7.630386
  H      -1.391642      5.169281      7.071571
  H      -4.999911      2.147948      8.635237
  H      -4.917025      3.673105      7.758984
  H      -2.650427      1.645155      8.223698
  H      -2.741868      3.272461      8.941572
  C      -2.295841     -0.094882      5.045777
  N      -3.325266      0.292302      4.260056
  C      -4.031877     -0.509177      3.376526
  O      -4.683067     -0.015772      2.464901
  C      -3.991746     -1.994377      3.587962
  C      -3.986735     -2.836186      2.470156
  C      -3.992360     -4.221463      2.633226
  C      -4.021171     -4.785111      3.904604
  C      -4.047491     -3.935927      5.006689
  Br     -4.109405     -4.686537      6.749717
  C      -4.030434     -2.547662      4.869643
  C      -5.190991      4.726113      4.830802
  N      -5.612095      5.944781      5.077791
  C      -6.903660      6.223202      4.632294
  O      -7.462014      5.669733      3.667205
  C      -7.615506      7.292831      5.409642
  C      -8.864015      7.749609      4.949153
  C      -9.559493      8.716910      5.671778
  C      -9.030947      9.228142      6.873728
  C      -7.794946      8.752530      7.325885
  Br     -7.079050      9.412336      8.989685
  C      -7.073957      7.802425      6.610727
  C      -6.016885      1.903101      6.153724
  N      -6.987975      2.462763      6.830828
  C      -8.257252      2.416765      6.271275
  O      -8.688703      1.536379      5.507250
  C      -9.117236      3.578100      6.682741
  C      -8.838748      4.319827      7.825234
  C      -9.649611      5.396605      8.171093
  C     -10.726212      5.770322      7.369086
  C     -10.977085      5.036961      6.223929
  Br    -12.413137      5.582629      5.088546
  C     -10.205541      3.935985      5.878613
  H      -1.756988     -1.050626      4.970284
  H      -3.988231     -2.389445      1.482257
  H      -3.979638     -4.878069      1.764757
  H      -4.033530     -5.869151      4.036108
  H      -4.086932     -1.905914      5.746067
  H      -5.889046      3.969294      4.440834
  H      -9.278911      7.321120      4.025373
  H     -10.532581      9.070307      5.311891
  H      -9.576161      9.975785      7.450296
  H      -6.106002      7.441155      6.967291
  H      -6.218523      1.421284      5.196355
  H      -7.983614      4.034047      8.431947
  H      -9.438663      5.965268      9.064384
  H     -11.351960      6.623413      7.621099
  H     -10.409821      3.360850      4.988077
  N      -2.134578      2.774595      3.425259
  H      -1.906143      2.059173      2.678915
  H      -1.749605      3.701098      3.165778
74
Coordinates from ORCA-job orca E -13784.261768043412
  N      -1.988824      0.883340      5.851800
  Mo     -3.213045      2.350719      5.017878
  N      -4.735477      1.965539      6.515259
  C      -4.481586      2.639692      7.790171
  C      -2.990672      2.641120      8.048954
  N      -2.254311      3.206006      6.865477
  C      -0.841102      2.717390      6.837961
  C      -0.816559      1.188328      6.637600
  C      -2.348590      4.712502      6.865563
  C      -2.875507      5.231186      5.529580
  N      -3.911242      4.311643      5.064546
  H       0.114248      0.894340      6.128820
  H      -0.846779      0.660550      7.603923
  H      -0.351287      3.213954      5.990747
  H      -0.321814      3.005527      7.767227
  H      -3.287665      6.244327      5.651414
  H      -2.064499      5.282501      4.783842
  H      -3.047902      4.996333      7.661021
  H      -1.363730      5.136540      7.108552
  H      -4.993095      2.124457      8.619745
  H      -4.898912      3.662453      7.767877
  H      -2.648721      1.611760      8.202077
  H      -2.729962      3.227591      8.944434
  C      -2.297276     -0.094046      5.030204
  N      -3.329007      0.297680      4.252111
  C      -4.035561     -0.502098      3.366543
  O      -4.682217     -0.008665      2.449852
  C      -3.995848     -1.986056      3.583859
  C      -3.966567     -2.829710      2.465373
  C      -3.969778     -4.212421      2.634543
  C      -4.025074     -4.772730      3.913144
  C      -4.076926     -3.921913      5.015373
  Br     -4.177156     -4.668213      6.768622
  C      -4.058743     -2.535609      4.871668
  C      -5.156251      4.748114      4.846124
  N      -5.583871      5.963403      5.102413
  C      -6.853570      6.251505      4.614699
  O      -7.359287      5.726768      3.613579
  C      -7.607766      7.294887      5.386388
  C      -8.826681      7.765551      4.881071
  C      -9.565845      8.707132      5.592864
  C      -9.112373      9.176797      6.829247
  C      -7.904873      8.687700      7.325730
  Br     -7.290439      9.291415      9.036584
  C      -7.139962      7.764134      6.621871
  C      -6.020789      1.910055      6.150291
  N      -6.987945      2.456226      6.853042
  C      -8.266061      2.401923      6.318980
  O      -8.698588      1.528887      5.563782
  C      -9.113014      3.578421      6.727318
  C      -8.794383      4.364130      7.842628
  C      -9.583139      5.464634      8.176226
  C     -10.679547      5.816088      7.388360
  C     -10.973091      5.035886      6.271831
  Br    -12.436222      5.551394      5.152724
  C     -10.221962      3.913921      5.940070
  H      -1.756408     -1.046628      4.942385
  H      -3.947215     -2.385317      1.471553
  H      -3.935469     -4.870748      1.765837
  H      -4.036985     -5.854518      4.049594
  H      -4.134896     -1.892387      5.747728
  H      -5.845408      3.997756      4.431308
  H      -9.182339      7.370329      3.930043
  H     -10.514965      9.072426      5.197534
  H      -9.693081      9.903325      7.397496
  H      -6.194805      7.392196      7.013377
  H      -6.225812      1.437465      5.176757
  H      -7.921758      4.098541      8.435349
  H      -9.337662      6.071508      9.047123
  H     -11.287983      6.687437      7.628669
  H     -10.460479      3.303072      5.072585
  N      -2.200157      2.785387      3.395508
  H      -2.007472      2.093031      2.657888
  H      -1.863709      3.721010      3.104708
74
Coordinates from ORCA-job orca E -13784.262814406677
  N      -1.980011      0.888728      5.862919
  Mo     -3.176682      2.368109      4.996416
  N      -4.748774      2.027673      6.449765
  C      -4.502325      2.690165      7.732817
  C      -3.015501      2.655451      8.028315
  N      -2.236180      3.212327      6.865286
  C      -0.827349      2.703371      6.869829
  C      -0.815915      1.174411      6.671575
  C      -2.298301      4.721031      6.870928
  C      -2.778001      5.256004      5.523840
  N      -3.816204      4.358558      5.034262
  H       0.125481      0.865482      6.178347
  H      -0.873385      0.644916      7.641518
  H      -0.310974      3.195604      6.032596
  H      -0.326745      2.985266      7.810502
  H      -3.172654      6.276479      5.638223
  H      -1.945438      5.291679      4.801498
  H      -3.010205      5.017601      7.650030
  H      -1.309792      5.118892      7.140554
  H      -5.044836      2.182687      8.549092
  H      -4.893598      3.723755      7.706363
  H      -2.698733      1.617211      8.183832
  H      -2.765000      3.230854      8.933352
  C      -2.290387     -0.090384      5.042481
  N      -3.311801      0.313023      4.247162
  C      -4.017610     -0.481665      3.354282
  O      -4.641330      0.018061      2.416363
  C      -4.003525     -1.966884      3.592347
  C      -3.971943     -2.823957      2.484859
  C      -4.002861     -4.207111      2.674860
  C      -4.088118     -4.754079      3.963074
  C      -4.139829     -3.889190      5.053341
  Br     -4.276295     -4.615872      6.818286
  C      -4.094039     -2.502478      4.889083
  C      -5.055172      4.802250      4.806577
  N      -5.497178      6.008283      5.085247
  C      -6.765972      6.287217      4.591726
  O      -7.237422      5.800853      3.560053
  C      -7.561244      7.277574      5.390352
  C      -8.791859      7.726003      4.891223
  C      -9.574890      8.606888      5.629452
  C      -9.153817      9.038252      6.885255
  C      -7.933530      8.573239      7.374216
  Br     -7.363121      9.123488      9.111537
  C      -7.125609      7.709553      6.645186
  C      -6.027242      1.977852      6.080502
  N      -6.985485      2.517310      6.793422
  C      -8.270013      2.446383      6.286428
  O      -8.716197      1.548842      5.565847
  C      -9.127516      3.601611      6.711177
  C      -8.769400      4.422400      7.795442
  C      -9.571413      5.500777      8.143253
  C     -10.724419      5.792027      7.399604
  C     -11.057782      4.976017      6.313877
  Br    -12.600858      5.409693      5.252432
  C     -10.289976      3.878089      5.969111
  H      -1.753614     -1.048497      4.962991
  H      -3.929251     -2.389771      1.483130
  H      -3.967051     -4.876531      1.815425
  H      -4.121621     -5.835753      4.115427
  H      -4.169610     -1.847389      5.755592
  H      -5.738901      4.055075      4.376444
  H      -9.122192      7.359417      3.924338
  H     -10.533946      8.953198      5.239928
  H      -9.768744      9.716323      7.474005
  H      -6.171878      7.354330      7.032097
  H      -6.233846      1.512165      5.094736
  H      -7.853411      4.204190      8.351506
  H      -9.292915      6.137695      8.989247
  H     -11.346015      6.644409      7.649764
  H     -10.561481      3.236426      5.128051
  N      -2.233596      2.781801      3.325608
  H      -2.060279      2.088955      2.597498
  H      -1.916121      3.680512      3.001327
74
Coordinates from ORCA-job orca E -13784.265288327582
  N      -1.983195      0.895194      5.857204
  Mo     -3.196781      2.352440      5.001127
  N      -4.762855      2.023367      6.442053
  C      -4.514094      2.685052      7.726616
  C      -3.029779      2.646804      8.022794
  N      -2.252014      3.208082      6.865558
  C      -0.841880      2.712841      6.865607
  C      -0.818530      1.188256      6.659026
  C      -2.312405      4.715967      6.878330
  C      -2.782902      5.251954      5.528305
  N      -3.822145      4.356812      5.039237
  H       0.117713      0.890022      6.159681
  H      -0.865371      0.654649      7.623026
  H      -0.334463      3.213546      6.029997
  H      -0.339904      2.997822      7.804623
  H      -3.173415      6.274940      5.638920
  H      -1.945170      5.281052      4.810921
  H      -3.028700      5.010366      7.654202
  H      -1.325070      5.112430      7.154479
  H      -5.056772      2.178071      8.540809
  H      -4.902399      3.718809      7.701893
  H      -2.714463      1.608422      8.171946
  H      -2.781359      3.217383      8.931948
  C      -2.289280     -0.092944      5.044929
  N      -3.321026      0.295152      4.264226
  C      -4.026116     -0.507527      3.380448
  O      -4.664961     -0.018949      2.452672
  C      -3.983869     -1.989123      3.608944
  C      -3.935126     -2.840025      2.494777
  C      -3.932362     -4.218659      2.675049
  C      -4.003659     -4.767919      3.960332
  C      -4.075706     -3.910332      5.058161
  Br     -4.197623     -4.641161      6.819433
  C      -4.061497     -2.527835      4.903424
  C      -5.060807      4.801623      4.814793
  N      -5.495103      6.009555      5.099508
  C      -6.755340      6.309466      4.602378
  O      -7.231783      5.835799      3.564407
  C      -7.536374      7.306214      5.409387
  C      -8.750636      7.782831      4.910191
  C      -9.515077      8.678337      5.654894
  C      -9.092113      9.095973      6.916577
  C      -7.888236      8.602071      7.405307
  Br     -7.315174      9.131794      9.150603
  C      -7.098954      7.723945      6.670267
  C      -6.052417      1.957852      6.084054
  N      -7.018120      2.483110      6.807552
  C      -8.307666      2.392719      6.314344
  O      -8.746204      1.492784      5.597962
  C      -9.162047      3.566344      6.717024
  C      -8.810821      4.404537      7.789398
  C      -9.600648      5.509007      8.110123
  C     -10.732873      5.809605      7.349501
  C     -11.061646      4.974500      6.276647
  Br    -12.576500      5.420157      5.191025
  C     -10.307745      3.849088      5.960210
  H      -1.742727     -1.042803      4.958961
  H      -3.902029     -2.403754      1.495121
  H      -3.880525     -4.882907      1.809929
  H      -4.011113     -5.845961      4.104774
  H      -4.151007     -1.878429      5.775406
  H      -5.749389      4.061137      4.380705
  H      -9.079943      7.429405      3.937049
  H     -10.460823      9.047980      5.265039
  H      -9.692732      9.786100      7.509978
  H      -6.157476      7.347125      7.056870
  H      -6.252586      1.490369      5.101008
  H      -7.908443      4.180951      8.356989
  H      -9.326001      6.161102      8.946259
  H     -11.342507      6.685343      7.576180
  H     -10.573901      3.195244      5.127515
  N      -2.369548      2.764157      3.275534
  H      -2.229204      2.068156      2.552194
  H      -2.130029      3.681385      2.910665
74
Coordinates from ORCA-job orca E -13784.267049148071
  N      -1.966377      0.914950      5.854200
  Mo     -3.190943      2.356649      5.000236
  N      -4.756894      2.039625      6.428454
  C      -4.510796      2.704635      7.712935
  C      -3.028711      2.657903      8.018768
  N      -2.243753      3.219716      6.868689
  C      -0.832878      2.729304      6.872109
  C      -0.803662      1.208249      6.657046
  C      -2.298035      4.726787      6.884999
  C      -2.749523      5.263363      5.529068
  N      -3.790931      4.375055      5.035178
  H       0.131121      0.916234      6.157021
  H      -0.849410      0.669317      7.615313
  H      -0.325388      3.235877      6.041263
  H      -0.334196      3.013366      7.812524
  H      -3.132401      6.289930      5.632932
  H      -1.904389      5.281232      4.819914
  H      -3.023037      5.023293      7.652200
  H      -1.312484      5.119397      7.173484
  H      -5.062145      2.202638      8.523583
  H      -4.891157      3.741245      7.682806
  H      -2.719400      1.617596      8.166309
  H      -2.785001      3.224680      8.931697
  C      -2.271647     -0.083516      5.052839
  N      -3.310393      0.294606      4.279630
  C      -4.018919     -0.510166      3.401297
  O      -4.668655     -0.022530      2.483998
  C      -3.981295     -1.992799      3.632311
  C      -3.955733     -2.847571      2.522773
  C      -3.970266     -4.229620      2.707037
  C      -4.035192     -4.777559      3.991921
  C      -4.081439     -3.915437      5.085245
  Br     -4.198121     -4.644693      6.846386
  C      -4.049108     -2.529637      4.926279
  C      -5.028631      4.823256      4.814341
  N      -5.459885      6.030176      5.109202
  C      -6.722624      6.334554      4.623017
  O      -7.209789      5.867255      3.585059
  C      -7.498893      7.321412      5.447591
  C      -8.731074      7.783954      4.970923
  C      -9.493427      8.663926      5.736183
  C      -9.049244      9.082747      6.994429
  C      -7.825589      8.606000      7.458989
  Br     -7.221629      9.138398      9.198852
  C      -7.039922      7.741112      6.704734
  C      -6.045461      1.968740      6.059520
  N      -7.016766      2.495727      6.767569
  C      -8.301296      2.389196      6.268147
  O      -8.727760      1.473859      5.559658
  C      -9.173824      3.551468      6.659593
  C      -8.837693      4.402020      7.724554
  C      -9.650335      5.489537      8.037958
  C     -10.789348      5.762285      7.275883
  C     -11.102135      4.916431      6.209731
  Br    -12.629115      5.322601      5.123778
  C     -10.325568      3.806657      5.900713
  H      -1.720650     -1.029849      4.966496
  H      -3.930757     -2.412900      1.523962
  H      -3.939281     -4.897130      1.845596
  H      -4.059036     -5.858887      4.139699
  H      -4.120922     -1.876528      5.795162
  H      -5.720722      4.089019      4.376421
  H      -9.076110      7.429591      3.999461
  H     -10.454851      9.020280      5.364761
  H      -9.647080      9.760852      7.603944
  H      -6.083454      7.376386      7.073475
  H      -6.237045      1.491968      5.080782
  H      -7.931235      4.198927      8.294052
  H      -9.389330      6.148823      8.869120
  H     -11.417223      6.624442      7.496526
  H     -10.579293      3.142838      5.073365
  N      -2.461206      2.754214      3.230124
  H      -2.354121      2.050737      2.509152
  H      -2.309965      3.700661      2.834060
74
Coordinates from ORCA-job orca E -13784.268694138682
  N      -1.974803      0.922634      5.862627
  Mo     -3.200798      2.349825      4.994761
  N      -4.778196      2.069883      6.402622
  C      -4.535312      2.740018      7.685928
  C      -3.056927      2.676439      8.009827
  N      -2.254113      3.228797      6.868333
  C      -0.843890      2.733713      6.885726
  C      -0.817208      1.211892      6.673466
  C      -2.295475      4.736273      6.876304
  C      -2.716773      5.264741      5.507320
  N      -3.762933      4.385940      5.008563
  H       0.120222      0.913603      6.181269
  H      -0.875225      0.673039      7.632285
  H      -0.326969      3.237636      6.056908
  H      -0.352493      3.020798      7.829227
  H      -3.085978      6.297880      5.594409
  H      -1.861307      5.259864      4.810678
  H      -3.033081      5.044638      7.627529
  H      -1.312201      5.123660      7.180524
  H      -5.104505      2.250308      8.491733
  H      -4.899921      3.782094      7.643617
  H      -2.761155      1.632031      8.162345
  H      -2.820311      3.241943      8.925890
  C      -2.281410     -0.091638      5.080318
  N      -3.323490      0.277432      4.307680
  C      -4.032077     -0.532630      3.435624
  O      -4.679697     -0.051440      2.511189
  C      -3.974394     -2.013300      3.658531
  C      -3.923961     -2.860213      2.540742
  C      -3.903643     -4.237682      2.714139
  C      -3.960705     -4.789324      3.996317
  C      -4.035352     -3.936211      5.098585
  Br     -4.142527     -4.671112      6.855500
  C      -4.036690     -2.554920      4.950443
  C      -4.997082      4.841942      4.788303
  N      -5.421682      6.048936      5.095080
  C      -6.687555      6.362162      4.624116
  O      -7.192227      5.902411      3.588377
  C      -7.456550      7.333773      5.474907
  C      -8.704127      7.791101      5.025288
  C      -9.460212      8.652295      5.817754
  C      -8.994724      9.058606      7.075283
  C      -7.754780      8.588945      7.511517
  Br     -7.120308      9.103873      9.250298
  C      -6.975584      7.741958      6.731035
  C      -6.066302      1.994324      6.026327
  N      -7.036010      2.523822      6.729325
  C      -8.324465      2.403515      6.237719
  O      -8.749529      1.476927      5.539374
  C      -9.202474      3.564212      6.624581
  C      -8.868049      4.422741      7.680549
  C      -9.690069      5.503805      7.994855
  C     -10.836020      5.762951      7.241589
  C     -11.146616      4.910336      6.183617
  Br    -12.687585      5.295035      5.112790
  C     -10.360939      3.806182      5.873309
  H      -1.730248     -1.039285      5.003224
  H      -3.901463     -2.422119      1.543069
  H      -3.849346     -4.898353      1.845473
  H      -3.955453     -5.866415      4.134926
  H      -4.125940     -1.908439      5.825195
  H      -5.695657      4.115078      4.348490
  H      -9.065479      7.446223      4.053131
  H     -10.434524      9.003093      5.467649
  H      -9.586767      9.721466      7.706427
  H      -6.006761      7.381930      7.078843
  H      -6.258174      1.513034      5.055329
  H      -7.957951      4.228666      8.244670
  H      -9.431910      6.167445      8.819469
  H     -11.472070      6.619497      7.463277
  H     -10.611828      3.136594      5.052049
  N      -2.585480      2.709287      3.173798
  H      -2.497578      1.978887      2.454562
  H      -2.490633      3.643818      2.750494
74
Coordinates from ORCA-job orca E -13784.270228360909
  N      -1.952671      0.941107      5.859845
  Mo     -3.181119      2.358163      4.985763
  N      -4.773017      2.099347      6.365973
  C      -4.539741      2.763046      7.655415
  C      -3.065776      2.685840      8.001344
  N      -2.243789      3.239637      6.874726
  C      -0.833571      2.743862      6.907407
  C      -0.803520      1.224678      6.687257
  C      -2.280319      4.746134      6.886383
  C      -2.671484      5.277744      5.509464
  N      -3.716586      4.408408      4.994009
  H       0.142082      0.927016      6.205916
  H      -0.875662      0.680370      7.644065
  H      -0.306331      3.252390      6.087283
  H      -0.352997      3.027358      7.857905
  H      -3.031554      6.314979      5.588868
  H      -1.804232      5.261159      4.827370
  H      -3.033210      5.055521      7.621371
  H      -1.303186      5.129795      7.212996
  H      -5.126759      2.277067      8.451078
  H      -4.891929      3.808666      7.608918
  H      -2.780002      1.638290      8.151238
  H      -2.840285      3.243079      8.925349
  C      -2.258870     -0.082680      5.085833
  N      -3.303262      0.282285      4.312414
  C      -4.012187     -0.526774      3.439722
  O      -4.667446     -0.043869      2.521818
  C      -3.962989     -2.009101      3.668953
  C      -3.942827     -2.863285      2.559259
  C      -3.947788     -4.245361      2.741244
  C      -3.996829     -4.792901      4.023694
  C      -4.036577     -3.931336      5.117570
  Br     -4.132713     -4.659968      6.874553
  C      -4.013907     -2.546065      4.961070
  C      -4.948970      4.867070      4.770916
  N      -5.381636      6.067022      5.095347
  C      -6.646762      6.381555      4.623690
  O      -7.139550      5.944259      3.573982
  C      -7.429513      7.327982      5.491083
  C      -8.674933      7.788636      5.042735
  C      -9.442057      8.628337      5.847930
  C      -8.990071      9.009694      7.116539
  C      -7.753169      8.535023      7.551557
  Br     -7.138156      9.012481      9.306547
  C      -6.962668      7.709771      6.758974
  C      -6.060619      2.020885      5.987784
  N      -7.033982      2.542264      6.698706
  C      -8.327236      2.406201      6.217228
  O      -8.749494      1.469477      5.529930
  C      -9.213046      3.559962      6.602438
  C      -8.876291      4.432172      7.645299
  C      -9.705702      5.508935      7.958350
  C     -10.862998      5.748060      7.217336
  C     -11.177321      4.880097      6.173154
  Br    -12.737833      5.234131      5.121768
  C     -10.382834      3.781324      5.863110
  H      -1.707127     -1.029989      5.012781
  H      -3.930731     -2.429327      1.561963
  H      -3.921825     -4.912328      1.879562
  H      -4.013665     -5.874093      4.169050
  H      -4.078474     -1.892986      5.830086
  H      -5.644939      4.143896      4.318706
  H      -9.024924      7.464408      4.060672
  H     -10.413301      8.982831      5.498084
  H      -9.590137      9.656180      7.757723
  H      -5.996601      7.346285      7.106256
  H      -6.246907      1.543281      5.012976
  H      -7.957604      4.254025      8.200075
  H      -9.443801      6.186309      8.771349
  H     -11.504666      6.602213      7.437411
  H     -10.634239      3.101131      5.051575
  N      -2.672793      2.695848      3.127129
  H      -2.630480      1.964932      2.414030
  H      -2.645338      3.614318      2.687120
74
Coordinates from ORCA-job orca E -13784.271399864027
  N      -1.951990      0.950734      5.845965
  Mo     -3.190024      2.360719      4.976241
  N      -4.776424      2.116227      6.347793
  C      -4.545522      2.778571      7.637767
  C      -3.073917      2.690695      7.992666
  N      -2.243590      3.244136      6.873227
  C      -0.835541      2.744842      6.910129
  C      -0.806718      1.227648      6.681506
  C      -2.274291      4.749012      6.886828
  C      -2.641231      5.281444      5.504770
  N      -3.689639      4.423752      4.978400
  H       0.142098      0.930364      6.203951
  H      -0.886462      0.677698      7.635409
  H      -0.302609      3.257154      6.095835
  H      -0.359102      3.022568      7.864340
  H      -2.989350      6.323126      5.576700
  H      -1.767167      5.251006      4.832451
  H      -3.038423      5.061688      7.608734
  H      -1.301483      5.128867      7.230513
  H      -5.142817      2.298508      8.428792
  H      -4.887613      3.827134      7.586887
  H      -2.795536      1.640513      8.139371
  H      -2.851882      3.242069      8.920789
  C      -2.265567     -0.083732      5.090444
  N      -3.316106      0.275824      4.322499
  C      -4.023219     -0.537811      3.454451
  O      -4.679848     -0.061952      2.531155
  C      -3.964031     -2.018198      3.689712
  C      -3.923052     -2.874429      2.580024
  C      -3.910917     -4.252973      2.766891
  C      -3.967278     -4.795855      4.054550
  C      -4.030638     -3.932942      5.148520
  Br     -4.137647     -4.655111      6.912063
  C      -4.022833     -2.550845      4.986904
  C      -4.919775      4.890398      4.761162
  N      -5.352345      6.084680      5.104615
  C      -6.618122      6.404372      4.638913
  O      -7.102244      5.996031      3.576564
  C      -7.403431      7.332988      5.521821
  C      -8.646305      7.801272      5.079991
  C      -9.417469      8.623179      5.898934
  C      -8.970081      8.981038      7.174024
  C      -7.735609      8.498410      7.602083
  Br     -7.127791      8.940787      9.366361
  C      -6.941916      7.689289      6.796747
  C      -6.058348      2.043547      5.956542
  N      -7.030165      2.573897      6.655647
  C      -8.316851      2.439489      6.165012
  O      -8.730436      1.499589      5.479126
  C      -9.213993      3.576562      6.557068
  C      -8.870617      4.461617      7.589156
  C      -9.711665      5.523645      7.909218
  C     -10.889748      5.733390      7.187356
  C     -11.212631      4.850121      6.155680
  Br    -12.805833      5.160092      5.134721
  C     -10.403765      3.768355      5.836766
  H      -1.715947     -1.032731      5.021685
  H      -3.903873     -2.443911      1.578093
  H      -3.865490     -4.921295      1.904917
  H      -3.970333     -5.873686      4.203377
  H      -4.103289     -1.896307      5.855449
  H      -5.616439      4.175065      4.297886
  H      -8.992296      7.496810      4.091956
  H     -10.386249      8.983875      5.553718
  H      -9.572378      9.614569      7.826028
  H      -5.978539      7.319319      7.139151
  H      -6.241581      1.560093      4.982239
  H      -7.935816      4.307559      8.128868
  H      -9.442456      6.214432      8.711634
  H     -11.539288      6.578095      7.411451
  H     -10.659996      3.076748      5.034313
  N      -2.777772      2.669774      3.091035
  H      -2.774183      1.931517      2.391338
  H      -2.828008      3.583747      2.640105
74
Coordinates from ORCA-job orca E -13784.272620590933
  N      -1.935655      0.968388      5.828395
  Mo     -3.193723      2.363738      4.974200
  N      -4.766276      2.125952      6.341661
  C      -4.541027      2.782781      7.636138
  C      -3.071045      2.692338      7.995117
  N      -2.241064      3.252685      6.882256
  C      -0.832824      2.758470      6.917623
  C      -0.797604      1.244466      6.673704
  C      -2.281390      4.754432      6.896998
  C      -2.628985      5.284009      5.509966
  N      -3.677226      4.431761      4.969646
  H       0.153684      0.956563      6.200889
  H      -0.881624      0.685728      7.619488
  H      -0.300665      3.279472      6.109874
  H      -0.357694      3.029242      7.874331
  H      -2.970805      6.328247      5.574768
  H      -1.749288      5.245086      4.845818
  H      -3.061046      5.062784      7.604333
  H      -1.318178      5.142368      7.258997
  H      -5.144772      2.302577      8.421142
  H      -4.880124      3.832614      7.584341
  H      -2.794135      1.640933      8.134397
  H      -2.852868      3.235926      8.928945
  C      -2.255581     -0.080548      5.094234
  N      -3.314956      0.268767      4.336852
  C      -4.020156     -0.547611      3.471777
  O      -4.686459     -0.075264      2.553044
  C      -3.953758     -2.028693      3.705090
  C      -3.923059     -2.884112      2.595416
  C      -3.913032     -4.264608      2.781382
  C      -3.961597     -4.810278      4.068312
  C      -4.013668     -3.947953      5.162443
  Br     -4.113493     -4.674183      6.925447
  C      -4.002694     -2.564022      5.001418
  C      -4.906872      4.905154      4.761448
  N      -5.332931      6.097801      5.116815
  C      -6.598796      6.426006      4.657444
  O      -7.091839      6.019344      3.597756
  C      -7.376900      7.352335      5.549153
  C      -8.627134      7.817105      5.118849
  C      -9.394899      8.632636      5.946854
  C      -8.934432      8.990416      7.218609
  C      -7.691619      8.512701      7.634604
  Br     -7.067179      8.952375      9.395916
  C      -6.902479      7.707549      6.821229
  C      -6.046733      2.051638      5.940475
  N      -7.025810      2.583616      6.630384
  C      -8.310240      2.440965      6.126886
  O      -8.710933      1.497535      5.435748
  C      -9.216249      3.573914      6.511358
  C      -8.883033      4.465319      7.540813
  C      -9.738920      5.515011      7.861114
  C     -10.920308      5.709296      7.142222
  C     -11.234215      4.819126      6.114255
  Br    -12.839678      5.098724      5.106424
  C     -10.410440      3.748503      5.793864
  H      -1.707624     -1.029885      5.029392
  H      -3.912465     -2.452069      1.594204
  H      -3.877056     -4.932241      1.919303
  H      -3.968474     -5.889925      4.216628
  H      -4.075240     -1.910088      5.870322
  H      -5.605471      4.199886      4.287137
  H      -8.983284      7.513428      4.133218
  H     -10.370333      8.989058      5.610187
  H      -9.532642      9.618940      7.878094
  H      -5.933170      7.340486      7.155158
  H      -6.220846      1.568033      4.963141
  H      -7.947059      4.322919      8.080240
  H      -9.479567      6.208199      8.661316
  H     -11.578332      6.547422      7.365761
  H     -10.658314      3.050188      4.993859
  N      -2.896683      2.648279      3.063600
  H      -2.935993      1.899706      2.371102
  H      -3.006465      3.555413      2.613706
74
Coordinates from ORCA-job orca E -13784.273645280435
  N      -1.923936      0.976049      5.820376
  Mo     -3.200235      2.360897      4.972500
  N      -4.767992      2.130284      6.338627
  C      -4.552016      2.779818      7.638647
  C      -3.082836      2.689245      8.002772
  N      -2.250108      3.255268      6.894721
  C      -0.840721      2.765047      6.934101
  C      -0.798059      1.251482      6.683371
  C      -2.301394      4.755173      6.904928
  C      -2.626168      5.279035      5.511300
  N      -3.672203      4.429929      4.956205
  H       0.162217      0.967579      6.221838
  H      -0.894121      0.687230      7.627205
  H      -0.304822      3.291554      6.130653
  H      -0.370389      3.030999      7.895503
  H      -2.962607      6.325595      5.566213
  H      -1.739049      5.231977      4.857848
  H      -3.097255      5.061343      7.595383
  H      -1.348780      5.152520      7.285480
  H      -5.162507      2.296733      8.417204
  H      -4.891563      3.829715      7.586873
  H      -2.805689      1.636681      8.137531
  H      -2.869784      3.226986      8.941599
  C      -2.250953     -0.086491      5.107950
  N      -3.317060      0.253823      4.353721
  C      -4.017569     -0.566034      3.488849
  O      -4.689708     -0.097026      2.569869
  C      -3.936928     -2.048313      3.712676
  C      -3.911256     -2.896561      2.597421
  C      -3.887325     -4.277821      2.772833
  C      -3.914611     -4.831584      4.054573
  C      -3.961755     -3.976698      5.154702
  Br     -4.031608     -4.714103      6.910781
  C      -3.966552     -2.592417      5.004396
  C      -4.900458      4.911490      4.751237
  N      -5.320585      6.104231      5.113669
  C      -6.584645      6.442004      4.652876
  O      -7.079274      6.039629      3.592001
  C      -7.361825      7.365856      5.548451
  C      -8.613593      7.832678      5.120563
  C      -9.381871      8.645183      5.950934
  C      -8.919817      8.997541      7.222841
  C      -7.675747      8.517551      7.636898
  Br     -7.049212      8.951117      9.398596
  C      -6.885899      7.715269      6.821203
  C      -6.044308      2.059163      5.926649
  N      -7.026396      2.593566      6.612718
  C      -8.310239      2.458791      6.096790
  O      -8.705038      1.529543      5.386446
  C      -9.216738      3.589345      6.493012
  C      -8.882984      4.471385      7.530093
  C      -9.739981      5.518455      7.865030
  C     -10.924488      5.718370      7.156084
  C     -11.239958      4.837192      6.121877
  Br    -12.852334      5.121666      5.133207
  C     -10.413401      3.770765      5.784862
  H      -1.706408     -1.038800      5.053805
  H      -3.916784     -2.458464      1.600068
  H      -3.855736     -4.939442      1.906016
  H      -3.909399     -5.911805      4.194542
  H      -4.033604     -1.944735      5.878113
  H      -5.601011      4.213257      4.267500
  H      -8.971928      7.532558      4.135177
  H     -10.358315      9.003311      5.615435
  H      -9.517748      9.623598      7.884317
  H      -5.915172      7.346763      7.153531
  H      -6.211255      1.580520      4.946275
  H      -7.945551      4.324819      8.063025
  H      -9.478601      6.206803      8.669293
  H     -11.581280      6.556132      7.391155
  H     -10.660167      3.080927      4.979202
  N      -2.998260      2.619870      3.042981
  H      -3.092900      1.866951      2.361618
  H      -3.165192      3.525905      2.600289
74
Coordinates from ORCA-job orca E -13784.274546684832
  N      -1.909551      0.990398      5.793200
  Mo     -3.214256      2.361697      4.968385
  N      -4.760984      2.128265      6.339751
  C      -4.549513      2.762439      7.647517
  C      -3.079663      2.673993      8.006011
  N      -2.254867      3.253605      6.901769
  C      -0.844831      2.774649      6.932857
  C      -0.791788      1.266689      6.664343
  C      -2.318562      4.750218      6.916633
  C      -2.627612      5.275841      5.521692
  N      -3.672729      4.431569      4.953856
  H       0.170577      0.996372      6.205016
  H      -0.887374      0.692376      7.599110
  H      -0.314497      3.313734      6.135732
  H      -0.373144      3.030931      7.896148
  H      -2.959868      6.323613      5.573694
  H      -1.735600      5.225700      4.875277
  H      -3.126162      5.048830      7.596862
  H      -1.374705      5.155094      7.312464
  H      -5.158473      2.268342      8.419290
  H      -4.894566      3.811114      7.607768
  H      -2.798183      1.621271      8.127657
  H      -2.865310      3.201211      8.950721
  C      -2.245254     -0.084992      5.105456
  N      -3.323621      0.241950      4.365308
  C      -4.019227     -0.584886      3.506099
  O      -4.710315     -0.124781      2.600556
  C      -3.922730     -2.066746      3.725569
  C      -3.899377     -2.910742      2.606890
  C      -3.864397     -4.292647      2.776910
  C      -3.879144     -4.852180      4.057219
  C      -3.924041     -4.001612      5.160882
  Br     -3.979915     -4.747776      6.916346
  C      -3.938623     -2.616331      5.015386
  C      -4.901933      4.919615      4.761403
  N      -5.318501      6.108989      5.137969
  C      -6.582844      6.453026      4.678337
  O      -7.076914      6.057711      3.615346
  C      -7.353512      7.382130      5.573100
  C      -8.600008      7.857346      5.144251
  C      -9.360464      8.681536      5.971110
  C      -8.894388      9.037259      7.240567
  C      -7.656433      8.547121      7.656268
  Br     -7.023588      8.987894      9.413700
  C      -6.874592      7.732847      6.844134
  C      -6.035304      2.061427      5.918556
  N      -7.021529      2.597127      6.598493
  C      -8.298113      2.470453      6.061178
  O      -8.681512      1.548301      5.336524
  C      -9.211407      3.594918      6.458685
  C      -8.882816      4.480224      7.496026
  C      -9.747410      5.521249      7.832070
  C     -10.936479      5.710036      7.126872
  C     -11.247733      4.824926      6.094189
  Br    -12.867655      5.092115      5.114745
  C     -10.411591      3.766498      5.754628
  H      -1.702719     -1.037548      5.056346
  H      -3.916376     -2.468674      1.611191
  H      -3.835085     -4.950608      1.907186
  H      -3.866951     -5.933516      4.193734
  H      -4.004775     -1.972865      5.892505
  H      -5.603746      4.228516      4.267684
  H      -8.961243      7.556220      4.160489
  H     -10.331338      9.048362      5.634124
  H      -9.485312      9.674609      7.898850
  H      -5.907846      7.358053      7.176870
  H      -6.194109      1.588464      4.934142
  H      -7.943048      4.342060      8.026907
  H      -9.489538      6.213671      8.635123
  H     -11.597971      6.543429      7.362789
  H     -10.654403      3.073469      4.950302
  N      -3.121371      2.601706      3.029586
  H      -3.258112      1.840035      2.360757
  H      -3.326475      3.501533      2.597914
74
Coordinates from ORCA-job orca E -13784.275371613337
  N      -1.897657      1.003218      5.773050
  Mo     -3.225054      2.364191      4.959244
  N      -4.764590      2.135480      6.332020
  C      -4.558114      2.754869      7.646601
  C      -3.088119      2.663946      8.004816
  N      -2.264379      3.251960      6.905102
  C      -0.852953      2.782252      6.935331
  C      -0.790572      1.278102      6.657177
  C      -2.333887      4.747134      6.923275
  C      -2.618304      5.273835      5.524294
  N      -3.662476      4.437209      4.943056
  H       0.177821      1.014976      6.204977
  H      -0.892240      0.696587      7.587170
  H      -0.324081      3.330350      6.143212
  H      -0.383573      3.032680      7.901477
  H      -2.942640      6.324245      5.570092
  H      -1.717716      5.215766      4.890796
  H      -3.153792      5.042218      7.589897
  H      -1.398557      5.154694      7.336742
  H      -5.168105      2.250476      8.410617
  H      -4.906486      3.802464      7.618840
  H      -2.805580      1.610378      8.117519
  H      -2.873637      3.182897      8.954119
  C      -2.243428     -0.083452      5.110658
  N      -3.330541      0.232587      4.376616
  C      -4.018599     -0.600589      3.518372
  O      -4.708562     -0.145846      2.604075
  C      -3.909307     -2.082378      3.736596
  C      -3.878722     -2.923116      2.615154
  C      -3.831534     -4.304967      2.782469
  C      -3.839905     -4.868123      4.062992
  C      -3.891442     -4.020786      5.169091
  Br     -3.935270     -4.771506      6.924648
  C      -3.919256     -2.635485      5.026265
  C      -4.889409      4.933430      4.754724
  N      -5.301496      6.120238      5.142926
  C      -6.565016      6.470996      4.683879
  O      -7.061226      6.080434      3.619343
  C      -7.334286      7.393556      5.585156
  C      -8.582203      7.868869      5.162985
  C      -9.339835      8.689674      5.995093
  C      -8.869660      9.040848      7.263545
  C      -7.630149      8.551002      7.672714
  Br     -6.990339      8.988892      9.426633
  C      -6.850932      7.740466      6.854945
  C      -6.037301      2.073381      5.902300
  N      -7.027595      2.605916      6.580003
  C      -8.303062      2.483191      6.033304
  O      -8.683153      1.570323      5.295557
  C      -9.215858      3.608933      6.434424
  C      -8.885607      4.496519      7.470464
  C      -9.754230      5.531632      7.811805
  C     -10.949827      5.712138      7.114392
  C     -11.262738      4.825327      6.083260
  Br    -12.894361      5.077148      5.117376
  C     -10.421755      3.772999      5.738587
  H      -1.703641     -1.038108      5.072437
  H      -3.900256     -2.478291      1.619522
  H      -3.796761     -4.960048      1.910514
  H      -3.816797     -5.949244      4.197635
  H      -3.989459     -1.995134      5.905524
  H      -5.592972      4.249375      4.254246
  H      -8.946754      7.571462      4.180009
  H     -10.311858      9.057244      5.663561
  H      -9.458722      9.675910      7.925114
  H      -5.882807      7.365881      7.181686
  H      -6.187965      1.608149      4.913749
  H      -7.943069      4.362227      7.996796
  H      -9.497667      6.222251      8.614893
  H     -11.617327      6.537566      7.356787
  H     -10.668118      3.075015      4.937489
  N      -3.229262      2.580108      3.016368
  H      -3.417208      1.814179      2.366670
  H      -3.471507      3.476149      2.594251
74
Coordinates from ORCA-job orca E -13784.276218073757
  N      -1.888276      1.014589      5.748204
  Mo     -3.240452      2.365553      4.949594
  N      -4.775621      2.134430      6.322569
  C      -4.572729      2.732361      7.646865
  C      -3.102321      2.638719      8.004309
  N      -2.280251      3.240330      6.911214
  C      -0.865490      2.783095      6.939873
  C      -0.791764      1.284618      6.646556
  C      -2.355358      4.734600      6.940681
  C      -2.611002      5.268224      5.539075
  N      -3.652741      4.441532      4.940202
  H       0.183041      1.031345      6.201032
  H      -0.899352      0.691692      7.568773
  H      -0.339015      3.343992      6.155102
  H      -0.399157      3.025712      7.909444
  H      -2.927143      6.321262      5.581634
  H      -1.699184      5.203568      4.922374
  H      -3.188451      5.022941      7.592992
  H      -1.429462      5.141778      7.375083
  H      -5.182002      2.211452      8.400951
  H      -4.925643      3.778606      7.638723
  H      -2.817764      1.584347      8.103938
  H      -2.887212      3.146164      8.959883
  C      -2.244415     -0.080879      5.106957
  N      -3.341908      0.223009      4.383320
  C      -4.022702     -0.618409      3.528359
  O      -4.723007     -0.172576      2.617642
  C      -3.895409     -2.098741      3.744400
  C      -3.865136     -2.937497      2.621427
  C      -3.796660     -4.317872      2.784638
  C      -3.781813     -4.882108      4.062992
  C      -3.834157     -4.037280      5.170988
  Br     -3.845095     -4.790041      6.924652
  C      -3.884766     -2.653206      5.032117
  C      -4.875941      4.946197      4.749839
  N      -5.284948      6.131291      5.147140
  C      -6.544349      6.489285      4.681964
  O      -7.034002      6.107269      3.612057
  C      -7.315388      7.410258      5.582637
  C      -8.565185      7.881249      5.160764
  C      -9.325096      8.699481      5.992827
  C      -8.855568      9.052888      7.260854
  C      -7.613238      8.569338      7.669537
  Br     -6.972381      9.015228      9.419756
  C      -6.832356      7.760640      6.851604
  C      -6.047192      2.083348      5.885452
  N      -7.036807      2.610735      6.567259
  C      -8.308393      2.504545      6.010267
  O      -8.688991      1.606291      5.255315
  C      -9.222042      3.623167      6.426163
  C      -8.887042      4.506579      7.464144
  C      -9.754601      5.539521      7.814193
  C     -10.955603      5.719864      7.125172
  C     -11.274516      4.835411      6.092960
  Br    -12.912658      5.087952      5.136547
  C     -10.433303      3.786462      5.739606
  H      -1.706775     -1.037090      5.076512
  H      -3.903037     -2.491570      1.627833
  H      -3.761809     -4.970945      1.911154
  H      -3.740294     -5.962036      4.194815
  H      -3.954394     -2.015559      5.913448
  H      -5.579913      4.269829      4.240689
  H      -8.929563      7.581270      4.178265
  H     -10.300005      9.062676      5.662782
  H      -9.447270      9.686324      7.921131
  H      -5.861821      7.390253      7.176787
  H      -6.194803      1.632746      4.888628
  H      -7.939333      4.373421      7.983053
  H      -9.492204      6.230439      8.617539
  H     -11.624846      6.542990      7.375695
  H     -10.683552      3.092561      4.937432
  N      -3.333981      2.567353      3.008551
  H      -3.566063      1.798747      2.375628
  H      -3.591763      3.463153      2.594464
74
Coordinates from ORCA-job orca E -13784.277058366315
  N      -1.876392      1.027523      5.720244
  Mo     -3.254600      2.367635      4.938132
  N      -4.789478      2.134366      6.311343
  C      -4.588918      2.709265      7.644633
  C      -3.118494      2.612773      8.001879
  N      -2.298213      3.228028      6.915407
  C      -0.877973      2.785091      6.943317
  C      -0.790212      1.291721      6.633042
  C      -2.379928      4.722479      6.959700
  C      -2.605141      5.264830      5.556059
  N      -3.641356      4.446490      4.938467
  H       0.191367      1.048979      6.194295
  H      -0.903765      0.685435      7.546541
  H      -0.354612      3.360165      6.166082
  H      -0.415974      3.021598      7.916510
  H      -2.915236      6.319805      5.596632
  H      -1.680725      5.195740      4.959174
  H      -3.227716      5.002054      7.596238
  H      -1.464557      5.128594      7.416745
  H      -5.196294      2.170159      8.388355
  H      -4.946837      3.753444      7.658180
  H      -2.832003      1.557445      8.089481
  H      -2.903498      3.109441      8.963226
  C      -2.243276     -0.075578      5.097968
  N      -3.350168      0.215198      4.385535
  C      -4.020812     -0.634999      3.531564
  O      -4.727949     -0.197764      2.622038
  C      -3.878184     -2.113642      3.747502
  C      -3.840667     -2.951062      2.623542
  C      -3.755441     -4.330940      2.785783
  C      -3.730191     -4.896571      4.064731
  C      -3.789523     -4.053244      5.173483
  Br     -3.784283     -4.808239      6.928602
  C      -3.857619     -2.669178      5.035319
  C      -4.862244      4.955672      4.744564
  N      -5.271096      6.139458      5.148272
  C      -6.527866      6.501594      4.678259
  O      -7.013615      6.123710      3.604721
  C      -7.300861      7.422211      5.577785
  C      -8.552436      7.888241      5.155874
  C      -9.313141      8.707329      5.986491
  C      -8.843971      9.066559      7.253222
  C      -7.599631      8.589047      7.662204
  Br     -6.956626      9.048768      9.407025
  C      -6.818183      7.779466      6.845003
  C      -6.062355      2.092147      5.871495
  N      -7.050751      2.606076      6.560606
  C      -8.321117      2.513500      6.000933
  O      -8.705784      1.627472      5.232731
  C      -9.229948      3.632480      6.428091
  C      -8.885490      4.513919      7.464422
  C      -9.746967      5.549630      7.820506
  C     -10.951852      5.733749      7.139112
  C     -11.279187      4.852785      6.106924
  Br    -12.919632      5.114701      5.155089
  C     -10.444184      3.801045      5.748478
  H      -1.707098     -1.033177      5.073741
  H      -3.885382     -2.503710      1.630086
  H      -3.714989     -4.982671      1.911424
  H      -3.674936     -5.976476      4.196527
  H      -3.932614     -2.033546      5.917721
  H      -5.566606      4.284337      4.229389
  H      -8.915636      7.584000      4.174321
  H     -10.289660      9.066707      5.657786
  H      -9.437640      9.701458      7.910871
  H      -5.845411      7.413794      7.168646
  H      -6.209284      1.660261      4.868813
  H      -7.934918      4.376547      7.977242
  H      -9.476865      6.238857      8.623321
  H     -11.620679      6.555866      7.396562
  H     -10.702615      3.110165      4.946998
  N      -3.429063      2.560432      3.003368
  H      -3.698694      1.789141      2.387087
  H      -3.685749      3.458286      2.591567
74
Coordinates from ORCA-job orca E -13784.277826482212
  N      -1.866251      1.041507      5.687243
  Mo     -3.270111      2.369486      4.927912
  N      -4.803691      2.128495      6.297678
  C      -4.603734      2.677481      7.641608
  C      -3.133732      2.578902      7.999485
  N      -2.317400      3.212739      6.922749
  C      -0.892010      2.785040      6.947991
  C      -0.788330      1.299025      6.612107
  C      -2.408308      4.706108      6.988178
  C      -2.602024      5.261787      5.585108
  N      -3.629785      4.452616      4.943346
  H       0.197543      1.072129      6.177199
  H      -0.903992      0.675346      7.512342
  H      -0.373906      3.378160      6.181659
  H      -0.434663      3.012878      7.925196
  H      -2.907549      6.317950      5.627005
  H      -1.665016      5.190825      5.008699
  H      -3.273371      4.972840      7.606410
  H      -1.505997      5.110030      7.472322
  H      -5.208764      2.119897      8.373625
  H      -4.965169      3.719947      7.678154
  H      -2.844406      1.523191      8.071501
  H      -2.920560      3.061674      8.968324
  C      -2.242428     -0.069030      5.082776
  N      -3.358942      0.209441      4.383582
  C      -4.021633     -0.648597      3.530721
  O      -4.733373     -0.217804      2.619609
  C      -3.864719     -2.125811      3.748121
  C      -3.827479     -2.965665      2.626307
  C      -3.724404     -4.344478      2.790283
  C      -3.678569     -4.906649      4.068830
  C      -3.738414     -4.061424      5.175571
  Br     -3.701634     -4.811508      6.930315
  C      -3.826921     -2.678632      5.035992
  C      -4.848366      4.964539      4.741885
  N      -5.259005      6.146849      5.149567
  C      -6.511065      6.513301      4.671779
  O      -6.990008      6.139297      3.594103
  C      -7.287688      7.434782      5.567057
  C      -8.540124      7.895635      5.140945
  C      -9.304146      8.715312      5.967389
  C      -8.838089      9.081550      7.233532
  C      -7.592640      8.609936      7.646449
  Br     -6.952776      9.081567      9.388796
  C      -6.808330      7.799155      6.833345
  C      -6.077670      2.099158      5.856580
  N      -7.063493      2.598122      6.559129
  C      -8.332972      2.523003      5.998536
  O      -8.721475      1.648881      5.218036
  C      -9.235099      3.643126      6.435989
  C      -8.879632      4.522255      7.469956
  C      -9.734163      5.560977      7.832250
  C     -10.942818      5.750158      7.158775
  C     -11.279880      4.872912      6.126921
  Br    -12.923881      5.143804      5.181669
  C     -10.452354      3.818292      5.762229
  H      -1.706884     -1.027210      5.062334
  H      -3.886059     -2.520712      1.633435
  H      -3.684160     -4.997954      1.917602
  H      -3.606702     -5.985323      4.202004
  H      -3.901187     -2.042025      5.917321
  H      -5.550421      4.298494      4.216701
  H      -8.899782      7.586153      4.159472
  H     -10.281571      9.070123      5.636853
  H      -9.435109      9.717465      7.887107
  H      -5.834472      7.437965      7.159172
  H      -6.227842      1.689614      4.843737
  H      -7.926457      4.379815      7.977026
  H      -9.456147      6.246805      8.634344
  H     -11.609164      6.571411      7.423145
  H     -10.719690      3.130326      4.960833
  N      -3.515895      2.555537      3.002192
  H      -3.813252      1.781043      2.401272
  H      -3.763239      3.454839      2.589610
74
Coordinates from ORCA-job orca E -13784.278545696363
  N      -1.854554      1.057821      5.652230
  Mo     -3.283301      2.372080      4.914937
  N      -4.819333      2.126866      6.279517
  C      -4.621757      2.652340      7.633158
  C      -3.152312      2.553067      7.994270
  N      -2.338179      3.203540      6.927368
  C      -0.907816      2.789348      6.952178
  C      -0.786192      1.309758      6.591373
  C      -2.440028      4.695738      7.009633
  C      -2.602127      5.262497      5.606998
  N      -3.618665      4.459915      4.940428
  H       0.206604      1.098460      6.162275
  H      -0.906127      0.668556      7.480070
  H      -0.393206      3.399867      6.196579
  H      -0.457257      3.009030      7.934486
  H      -2.905248      6.319172      5.649130
  H      -1.653821      5.190918      5.050099
  H      -3.324189      4.950317      7.605766
  H      -1.553180      5.099428      7.522192
  H      -5.226220      2.079418      8.353641
  H      -4.986586      3.692706      7.687662
  H      -2.860065      1.496951      8.054121
  H      -2.944686      3.023799      8.970233
  C      -2.238508     -0.061444      5.066432
  N      -3.364135      0.204449      4.380306
  C      -4.019410     -0.661547      3.530160
  O      -4.740400     -0.239105      2.624233
  C      -3.849873     -2.136534      3.750642
  C      -3.805759     -2.979178      2.631157
  C      -3.685821     -4.356365      2.799295
  C      -3.631295     -4.914844      4.080278
  C      -3.699301     -4.067332      5.184923
  Br     -3.653587     -4.813502      6.944047
  C      -3.803451     -2.685596      5.040608
  C      -4.836168      4.972499      4.733015
  N      -5.247852      6.152580      5.145072
  C      -6.498031      6.523190      4.666632
  O      -6.978065      6.152178      3.587685
  C      -7.272869      7.445114      5.563015
  C      -8.527546      7.904056      5.139336
  C      -9.289510      8.724390      5.966353
  C      -8.819782      9.093580      7.230249
  C      -7.572058      8.624208      7.640439
  Br     -6.926971      9.099777      9.379968
  C      -6.789558      7.812778      6.826715
  C      -6.093862      2.106777      5.837908
  N      -7.079637      2.587042      6.551661
  C      -8.351428      2.523245      5.993183
  O      -8.744069      1.657884      5.204002
  C      -9.245977      3.644584      6.438933
  C      -8.877786      4.521019      7.469433
  C      -9.722197      5.566395      7.836579
  C     -10.933504      5.763827      7.171245
  C     -11.282545      4.889491      6.141130
  Br    -12.927142      5.175670      5.202417
  C     -10.465469      3.829109      5.770558
  H      -1.703252     -1.020197      5.050865
  H      -3.870509     -2.537253      1.636763
  H      -3.639564     -5.011907      1.928417
  H      -3.546722     -5.992649      4.217107
  H      -3.884109     -2.047392      5.920285
  H      -5.536913      4.311000      4.200636
  H      -8.889099      7.592296      4.159276
  H     -10.268933      9.076961      5.638525
  H      -9.415535      9.729572      7.884374
  H      -5.814074      7.453254      7.150446
  H      -6.246063      1.719264      4.817810
  H      -7.922278      4.372351      7.970334
  H      -9.432831      6.251530      8.635476
  H     -11.592649      6.589141      7.440362
  H     -10.741226      3.145807      4.968606
  N      -3.591071      2.544546      2.997855
  H      -3.912826      1.765805      2.414113
  H      -3.823979      3.444758      2.579818
74
Coordinates from ORCA-job orca E -13784.279206651145
  N      -1.842039      1.073946      5.615736
  Mo     -3.297333      2.373250      4.910085
  N      -4.829787      2.121050      6.271699
  C      -4.630893      2.621862      7.635365
  C      -3.160422      2.523018      7.993233
  N      -2.353174      3.192396      6.935679
  C      -0.919650      2.792483      6.953591
  C      -0.780361      1.322110      6.563828
  C      -2.467435      4.682080      7.033510
  C      -2.604833      5.261474      5.633671
  N      -3.611496      4.465163      4.944216
  H       0.215557      1.131610      6.135137
  H      -0.896882      0.662344      7.438198
  H      -0.412096      3.422215      6.209393
  H      -0.471682      3.000479      7.939316
  H      -2.906745      6.318096      5.678673
  H      -1.648776      5.191810      5.090206
  H      -3.368299      4.923696      7.609917
  H      -1.595777      5.086536      7.571673
  H      -5.232188      2.033718      8.345351
  H      -5.000102      3.659634      7.708738
  H      -2.863714      1.467216      8.037269
  H      -2.955767      2.979752      8.976648
  C      -2.233514     -0.055013      5.051203
  N      -3.370998      0.198378      4.382972
  C      -4.023629     -0.674022      3.536939
  O      -4.750126     -0.256896      2.631244
  C      -3.839437     -2.147499      3.754262
  C      -3.794620     -2.989604      2.634599
  C      -3.659299     -4.366137      2.801820
  C      -3.588803     -4.924376      4.081788
  C      -3.657126     -4.077295      5.186521
  Br     -3.587591     -4.822710      6.943516
  C      -3.777399     -2.696543      5.043259
  C      -4.828734      4.978397      4.731839
  N      -5.243188      6.155894      5.147489
  C      -6.490236      6.529673      4.664013
  O      -6.965447      6.162386      3.581835
  C      -7.267046      7.453583      5.557189
  C      -8.519222      7.914279      5.127981
  C      -9.282144      8.739276      5.949844
  C      -8.815727      9.111303      7.213993
  C      -7.570980      8.639192      7.629795
  Br     -6.930608      9.117523      9.371123
  C      -6.787189      7.823223      6.821451
  C      -6.105758      2.111011      5.830983
  N      -7.090803      2.576453      6.553437
  C      -8.361482      2.527837      5.990928
  O      -8.754482      1.672016      5.191873
  C      -9.248702      3.652487      6.441892
  C      -8.870718      4.526913      7.470435
  C      -9.706651      5.578745      7.840509
  C     -10.919438      5.783660      7.180771
  C     -11.277583      4.911604      6.151614
  Br    -12.923814      5.208421      5.219990
  C     -10.468835      3.846059      5.776481
  H      -1.698007     -1.013434      5.037543
  H      -3.870908     -2.548181      1.640903
  H      -3.612658     -5.021413      1.930983
  H      -3.491067     -6.001619      4.217676
  H      -3.857861     -2.058745      5.922945
  H      -5.526671      4.321067      4.190676
  H      -8.877482      7.600716      4.147484
  H     -10.259246      9.093360      5.617344
  H      -9.411524      9.751175      7.864752
  H      -5.813946      7.462329      7.150091
  H      -6.260065      1.744689      4.803863
  H      -7.915063      4.371579      7.968152
  H      -9.409313      6.262310      8.637214
  H     -11.571867      6.612887      7.453220
  H     -10.750609      3.165397      4.973661
  N      -3.667621      2.528633      3.005540
  H      -4.007622      1.743298      2.440146
  H      -3.886694      3.428662      2.580114
74
Coordinates from ORCA-job orca E -13784.279809681382
  N      -1.828493      1.090345      5.573936
  Mo     -3.308094      2.376025      4.898919
  N      -4.845259      2.119250      6.249291
  C      -4.647045      2.588290      7.625712
  C      -3.176260      2.488770      7.983863
  N      -2.371033      3.179185      6.940276
  C      -0.934409      2.792197      6.955208
  C      -0.775621      1.333038      6.534782
  C      -2.496561      4.665223      7.053392
  C      -2.607632      5.261248      5.658810
  N      -3.601280      4.472029      4.942933
  H       0.225581      1.165330      6.108752
  H      -0.889769      0.653401      7.393928
  H      -0.430929      3.442095      6.225780
  H      -0.491506      2.984504      7.946421
  H      -2.910604      6.317006      5.710416
  H      -1.643826      5.198330      5.128342
  H      -3.413554      4.894428      7.609092
  H      -1.641111      5.068522      7.618334
  H      -5.247878      1.982412      8.320880
  H      -5.020623      3.622820      7.721076
  H      -2.875159      1.433503      8.010037
  H      -2.977651      2.928189      8.976661
  C      -2.225651     -0.047210      5.027647
  N      -3.374827      0.193724      4.376922
  C      -4.026018     -0.686190      3.537648
  O      -4.764838     -0.278439      2.639275
  C      -3.829156     -2.157208      3.759628
  C      -3.778612     -3.003823      2.643672
  C      -3.624294     -4.377057      2.816856
  C      -3.541863     -4.927986      4.099100
  C      -3.618306     -4.077108      5.200768
  Br     -3.536006     -4.813447      6.961248
  C      -3.756234     -2.699389      5.051286
  C      -4.817791      4.986545      4.726518
  N      -5.235766      6.160007      5.148819
  C      -6.480696      6.536779      4.662714
  O      -6.954478      6.171465      3.578990
  C      -7.257985      7.461067      5.555061
  C      -8.508465      7.924155      5.123775
  C      -9.270614      8.752527      5.942798
  C      -8.804452      9.125179      7.206427
  C      -7.562045      8.649331      7.624435
  Br     -6.923350      9.125127      9.367665
  C      -6.778580      7.830177      6.819295
  C      -6.122400      2.120338      5.812520
  N      -7.106796      2.565772      6.549997
  C      -8.379830      2.530838      5.988340
  O      -8.778724      1.681781      5.185183
  C      -9.256786      3.660702      6.444500
  C      -8.866107      4.533130      7.469825
  C      -9.693049      5.590226      7.843754
  C     -10.909261      5.802090      7.191944
  C     -11.279304      4.932293      6.165402
  Br    -12.931031      5.237461      5.245893
  C     -10.479460      3.862519      5.785052
  H      -1.689748     -1.005179      5.015625
  H      -3.863314     -2.568567      1.647914
  H      -3.571498     -5.035713      1.948753
  H      -3.428808     -6.002489      4.239194
  H      -3.841800     -2.057947      5.928033
  H      -5.511786      4.334269      4.175048
  H      -8.866274      7.610625      4.143507
  H     -10.245877      9.108752      5.607576
  H      -9.398442      9.767572      7.856091
  H      -5.807294      7.467185      7.150845
  H      -6.280036      1.781594      4.775293
  H      -7.909080      4.371344      7.962775
  H      -9.386259      6.271632      8.637192
  H     -11.554046      6.634802      7.468252
  H     -10.769562      3.183297      4.983235
  N      -3.725628      2.520983      3.004825
  H      -4.077316      1.730933      2.452676
  H      -3.925183      3.422264      2.570395
74
Coordinates from ORCA-job orca E -13784.280343607212
  N      -1.813316      1.108033      5.535352
  Mo     -3.319976      2.379815      4.895654
  N      -4.853633      2.118138      6.242649
  C      -4.652138      2.561789      7.627629
  C      -3.179197      2.462355      7.978455
  N      -2.380376      3.170504      6.944657
  C      -0.942127      2.796281      6.951652
  C      -0.766715      1.347044      6.505325
  C      -2.517119      4.652761      7.068545
  C      -2.607894      5.261211      5.678511
  N      -3.593787      4.479647      4.941723
  H       0.238206      1.201194      6.078186
  H      -0.873891      0.649766      7.351671
  H      -0.445076      3.464199      6.234060
  H      -0.499229      2.973743      7.946192
  H      -2.909975      6.316930      5.735539
  H      -1.638911      5.202590      5.157094
  H      -3.446591      4.872090      7.607259
  H      -1.676254      5.057032      7.654666
  H      -5.248406      1.940719      8.312520
  H      -5.031594      3.591841      7.742311
  H      -2.872689      1.408281      7.986048
  H      -2.981572      2.885997      8.978531
  C      -2.217774     -0.038372      5.011555
  N      -3.381685      0.189553      4.382631
  C      -4.036077     -0.696712      3.552557
  O      -4.787503     -0.295826      2.660717
  C      -3.824323     -2.165704      3.771717
  C      -3.776019     -3.011919      2.655630
  C      -3.608503     -4.384022      2.827930
  C      -3.511205     -4.934156      4.109327
  C      -3.585098     -4.083419      5.211271
  Br     -3.485821     -4.819609      6.970859
  C      -3.734413     -2.706558      5.062365
  C      -4.808314      4.998356      4.720848
  N      -5.228701      6.168409      5.149881
  C      -6.471904      6.547516      4.660884
  O      -6.942043      6.187269      3.573947
  C      -7.252083      7.467736      5.554986
  C      -8.500879      7.933228      5.122204
  C      -9.265031      8.759866      5.941396
  C      -8.801695      9.127773      7.207288
  C      -7.561295      8.648636      7.627000
  Br     -6.928033      9.114652      9.375202
  C      -6.775602      7.831308      6.822086
  C      -6.130345      2.128167      5.803730
  N      -7.115661      2.563133      6.543247
  C      -8.386715      2.539901      5.974330
  O      -8.785426      1.700256      5.162528
  C      -9.260139      3.669420      6.436191
  C      -8.864820      4.538543      7.462879
  C      -9.686295      5.599761      7.838461
  C     -10.902541      5.817576      7.189115
  C     -11.278583      4.948984      6.163108
  Br    -12.931040      5.261979      5.249226
  C     -10.483076      3.876578      5.779716
  H      -1.681205     -0.995958      5.000413
  H      -3.873550     -2.578294      1.660756
  H      -3.557673     -5.042617      1.959890
  H      -3.389020     -6.008244      4.248699
  H      -3.817334     -2.064617      5.938901
  H      -5.498730      4.351060      4.159543
  H      -8.857395      7.623284      4.140223
  H     -10.238944      9.117850      5.603634
  H      -9.396127      9.768486      7.858068
  H      -5.806142      7.466168      7.156162
  H      -6.285432      1.805023      4.763673
  H      -7.907513      4.372995      7.954078
  H      -9.373537      6.282345      8.630219
  H     -11.541801      6.655113      7.466538
  H     -10.774694      3.200480      4.976474
  N      -3.788875      2.504951      3.014129
  H      -4.155689      1.710701      2.479191
  H      -3.968881      3.403885      2.567395
74
Coordinates from ORCA-job orca E -13784.280823448025
  N      -1.796044      1.123133      5.495578
  Mo     -3.327646      2.382200      4.888820
  N      -4.870835      2.120022      6.221572
  C      -4.667613      2.526888      7.618252
  C      -3.194305      2.425532      7.966408
  N      -2.396531      3.154948      6.947782
  C      -0.954435      2.794207      6.952545
  C      -0.757660      1.357072      6.477256
  C      -2.544968      4.633109      7.085035
  C      -2.612920      5.259183      5.701901
  N      -3.585279      4.485006      4.939276
  H       0.251199      1.236662      6.051064
  H      -0.856812      0.640615      7.307971
  H      -0.461760      3.482200      6.251141
  H      -0.515259      2.953928      7.952175
  H      -2.918805      6.313302      5.768884
  H      -1.636636      5.212131      5.193021
  H      -3.486571      4.841132      7.606853
  H      -1.719497      5.036770      7.693416
  H      -5.261201      1.884893      8.286399
  H      -5.053198      3.551158      7.760393
  H      -2.882810      1.372729      7.952580
  H      -3.000197      2.829225      8.975734
  C      -2.205930     -0.029391      4.987718
  N      -3.382723      0.185071      4.380542
  C      -4.040714     -0.708792      3.561186
  O      -4.807038     -0.316279      2.678407
  C      -3.814025     -2.175163      3.781222
  C      -3.762914     -3.023092      2.666516
  C      -3.581059     -4.393030      2.841430
  C      -3.473168     -4.939130      4.123813
  C      -3.549502     -4.086436      5.224223
  Br     -3.434872     -4.816696      6.983901
  C      -3.711683     -2.711592      5.072814
  C      -4.797429      5.007443      4.712314
  N      -5.222227      6.173071      5.149905
  C      -6.463054      6.554076      4.655882
  O      -6.928103      6.197838      3.565828
  C      -7.245341      7.474745      5.548073
  C      -8.490784      7.943581      5.111052
  C      -9.256030      8.773065      5.927014
  C      -8.796620      9.140001      7.194709
  C      -7.559874      8.656671      7.619096
  Br     -6.932739      9.119440      9.371180
  C      -6.773091      7.836550      6.817638
  C      -6.149717      2.139654      5.788036
  N      -7.132804      2.555159      6.541759
  C      -8.405195      2.544985      5.974277
  O      -8.813226      1.710069      5.162573
  C      -9.269066      3.679285      6.442914
  C      -8.863089      4.544746      7.468949
  C      -9.675737      5.611025      7.848331
  C     -10.893819      5.837261      7.204712
  C     -11.281461      4.971042      6.181003
  Br    -12.938698      5.292919      5.278105
  C     -10.494387      3.893919      5.793727
  H      -1.667511     -0.986211      4.975665
  H      -3.868414     -2.592978      1.670334
  H      -3.526952     -5.052995      1.974447
  H      -3.339814     -6.011429      4.264836
  H      -3.795181     -2.067319      5.947666
  H      -5.482320      4.365511      4.138605
  H      -8.844986      7.635187      4.127827
  H     -10.226923      9.133861      5.584403
  H      -9.390990      9.783072      7.843640
  H      -5.806442      7.468873      7.156236
  H      -6.306839      1.844334      4.739831
  H      -7.904957      4.372020      7.956172
  H      -9.354995      6.290709      8.638754
  H     -11.526002      6.679027      7.485360
  H     -10.794504      3.218529      4.992377
  N      -3.825942      2.505582      3.015715
  H      -4.196001      1.708924      2.486496
  H      -3.978767      3.404111      2.555756
74
Coordinates from ORCA-job orca E -13784.281225272927
  N      -1.776616      1.140854      5.457579
  Mo     -3.336041      2.386870      4.883767
  N      -4.881462      2.121938      6.207964
  C      -4.675913      2.496548      7.613210
  C      -3.200807      2.392301      7.955386
  N      -2.406626      3.140987      6.948617
  C      -0.961747      2.795073      6.950686
  C      -0.745698      1.370155      6.449812
  C      -2.567748      4.615570      7.098360
  C      -2.613429      5.255197      5.720673
  N      -3.576999      4.492172      4.933041
  H       0.266327      1.273953      6.024030
  H      -0.835285      0.636052      7.265795
  H      -0.474596      3.501627      6.264671
  H      -0.524696      2.938573      7.954108
  H      -2.918557      6.309172      5.794889
  H      -1.629281      5.213170      5.226792
  H      -3.519519      4.813498      7.604978
  H      -1.757045      5.019482      7.726312
  H      -5.264163      1.834659      8.267112
  H      -5.067930      3.514059      7.782028
  H      -2.884921      1.341115      7.919516
  H      -3.005578      2.776542      8.972248
  C      -2.194533     -0.017315      4.968289
  N      -3.385824      0.183736      4.384468
  C      -4.050149     -0.717191      3.577967
  O      -4.839303     -0.333185      2.713400
  C      -3.809408     -2.181543      3.798334
  C      -3.764955     -3.031583      2.685141
  C      -3.570668     -4.399205      2.860425
  C      -3.445986     -4.941171      4.142104
  C      -3.517579     -4.087129      5.241930
  Br     -3.385726     -4.813632      7.002112
  C      -3.689622     -2.713931      5.089834
  C      -4.783591      5.023514      4.695788
  N      -5.209970      6.185256      5.143326
  C      -6.446760      6.572019      4.642880
  O      -6.906212      6.224024      3.547686
  C      -7.237243      7.479540      5.540968
  C      -8.484497      7.945635      5.105230
  C      -9.257610      8.761197      5.927218
  C      -8.804468      9.116604      7.200173
  C      -7.565568      8.636577      7.623350
  Br     -6.946951      9.083856      9.381715
  C      -6.771342      7.830213      6.815989
  C      -6.159402      2.152694      5.771072
  N      -7.141619      2.559906      6.529870
  C      -8.412409      2.562224      5.959034
  O      -8.824187      1.737427      5.140080
  C      -9.269846      3.701271      6.435230
  C      -8.858714      4.562484      7.464474
  C      -9.667619      5.629220      7.850143
  C     -10.887423      5.860118      7.210693
  C     -11.280493      4.998913      6.185138
  Br    -12.941746      5.325660      5.291118
  C     -10.496438      3.921501      5.792043
  H      -1.654630     -0.973614      4.956360
  H      -3.884926     -2.605215      1.689792
  H      -3.520695     -5.060612      1.994294
  H      -3.304479     -6.011826      4.283461
  H      -3.767655     -2.067796      5.963978
  H      -5.462452      4.390169      4.105977
  H      -8.835030      7.646482      4.117972
  H     -10.230027      9.119606      5.584979
  H      -9.405006      9.748667      7.853500
  H      -5.803108      7.464736      7.153754
  H      -6.312407      1.874233      4.716992
  H      -7.900244      4.384503      7.949109
  H      -9.344387      6.303998      8.643641
  H     -11.518021      6.701008      7.497108
  H     -10.801209      3.248535      4.990430
  N      -3.869658      2.499731      3.020163
  H      -4.250113      1.702645      2.499526
  H      -4.003202      3.394346      2.547192
74
Coordinates from ORCA-job orca E -13784.281552807597
  N      -1.756720      1.157607      5.424134
  Mo     -3.342985      2.387874      4.878567
  N      -4.897572      2.128186      6.188747
  C      -4.689931      2.469398      7.601322
  C      -3.215110      2.363851      7.940692
  N      -2.422626      3.129682      6.945702
  C      -0.973193      2.798839      6.950594
  C      -0.733403      1.384822      6.426416
  C      -2.597277      4.601200      7.105545
  C      -2.624330      5.252935      5.733234
  N      -3.574127      4.496321      4.922322
  H       0.282562      1.312585      6.002510
  H      -0.813556      0.634361      7.229554
  H      -0.490114      3.522945      6.279933
  H      -0.542641      2.929445      7.959082
  H      -2.934730      6.304914      5.815294
  H      -1.632638      5.221307      5.254414
  H      -3.558210      4.788010      7.598966
  H      -1.800440      5.007373      7.749984
  H      -5.272529      1.787328      8.239769
  H      -5.088448      3.478926      7.797389
  H      -2.894997      1.314371      7.886261
  H      -3.020953      2.731074      8.964076
  C      -2.179514     -0.005111      4.950990
  N      -3.382142      0.181415      4.388377
  C      -4.052711     -0.727208      3.594374
  O      -4.857886     -0.349562      2.738958
  C      -3.796885     -2.189102      3.814065
  C      -3.758096     -3.041101      2.702228
  C      -3.557326     -4.408036      2.879067
  C      -3.421840     -4.946829      4.161014
  C      -3.486549     -4.090506      5.259331
  Br     -3.342443     -4.813398      7.020298
  C      -3.662833     -2.717627      5.105639
  C      -4.775923      5.034803      4.675921
  N      -5.202173      6.192573      5.135288
  C      -6.435664      6.588690      4.633958
  O      -6.893864      6.253550      3.534439
  C      -7.220103      7.496851      5.537035
  C      -8.463447      7.973304      5.104465
  C      -9.230149      8.790213      5.932096
  C      -8.774052      9.138131      7.207200
  C      -7.539049      8.647730      7.627197
  Br     -6.917573      9.082290      9.388391
  C      -6.752323      7.838949      6.814690
  C      -6.176274      2.164589      5.752138
  N      -7.158529      2.557529      6.518669
  C      -8.431987      2.561395      5.952129
  O      -8.850366      1.737129      5.136134
  C      -9.289648      3.694915      6.435404
  C      -8.876650      4.550517      7.467382
  C      -9.683459      5.616319      7.856828
  C     -10.902355      5.852822      7.217691
  C     -11.299824      4.994444      6.192215
  Br    -12.960422      5.328073      5.300507
  C     -10.518179      3.916749      5.796744
  H      -1.635158     -0.959352      4.939263
  H      -3.889310     -2.617935      1.707235
  H      -3.512546     -5.071344      2.014341
  H      -3.277737     -6.017339      4.303905
  H      -3.734631     -2.069284      5.978613
  H      -5.449797      4.410825      4.070799
  H      -8.816403      7.681986      4.114978
  H     -10.199435      9.156447      5.592031
  H      -9.369825      9.771563      7.864439
  H      -5.787453      7.464996      7.150037
  H      -6.327745      1.901667      4.696954
  H      -7.916424      4.370815      7.949497
  H      -9.357724      6.288955      8.651947
  H     -11.528759      6.697299      7.504194
  H     -10.825405      3.247108      4.994886
  N      -3.891409      2.500107      3.019245
  H      -4.270948      1.703080      2.498583
  H      -3.998533      3.389423      2.530709
74
Coordinates from ORCA-job orca E -13784.281789433931
  N      -1.736956      1.171126      5.389497
  Mo     -3.351389      2.386780      4.873944
  N      -4.911570      2.128609      6.176709
  C      -4.701327      2.433713      7.595939
  C      -3.225277      2.326904      7.929418
  N      -2.438194      3.110563      6.942866
  C      -0.983683      2.796935      6.949939
  C      -0.720858      1.395898      6.399980
  C      -2.627747      4.579953      7.115799
  C      -2.637922      5.244284      5.749352
  N      -3.574527      4.495220      4.916691
  H       0.297005      1.347722      5.979246
  H      -0.791971      0.629231      7.187421
  H      -0.506242      3.539056      6.295445
  H      -0.560630      2.915855      7.962476
  H      -2.952088      6.294390      5.838361
  H      -1.638585      5.220047      5.286754
  H      -3.596826      4.753245      7.598246
  H      -1.843113      4.986855      7.775133
  H      -5.276179      1.729650      8.218136
  H      -5.106203      3.434390      7.823130
  H      -2.901991      1.279018      7.857080
  H      -3.027440      2.678262      8.957667
  C      -2.167427      0.004884      4.931690
  N      -3.379949      0.178832      4.391831
  C      -4.056353     -0.737956      3.611245
  O      -4.881827     -0.368712      2.772614
  C      -3.783415     -2.196943      3.828126
  C      -3.751789     -3.049517      2.716259
  C      -3.544180     -4.416012      2.892660
  C      -3.395530     -4.953615      4.174632
  C      -3.449719     -4.095669      5.271933
  Br     -3.280719     -4.814664      7.030967
  C      -3.631700     -2.723079      5.118651
  C      -4.771510      5.041573      4.660218
  N      -5.197577      6.195538      5.129736
  C      -6.424674      6.602368      4.620439
  O      -6.872852      6.283436      3.513054
  C      -7.217258      7.499369      5.527958
  C      -8.465132      7.969205      5.096085
  C      -9.240989      8.771318      5.928873
  C      -8.790718      9.112032      7.207781
  C      -7.550418      8.630296      7.626770
  Br     -6.935221      9.058817      9.390964
  C      -6.755191      7.835593      6.809042
  C      -6.192080      2.177261      5.742751
  N      -7.169377      2.561861      6.518053
  C      -8.442195      2.577999      5.954407
  O      -8.867077      1.757608      5.136487
  C      -9.290859      3.719047      6.441348
  C      -8.870686      4.571916      7.473799
  C      -9.666777      5.647487      7.863947
  C     -10.882443      5.896005      7.224271
  C     -11.288062      5.039697      6.198786
  Br    -12.943073      5.390383      5.304784
  C     -10.517309      3.952198      5.803768
  H      -1.619513     -0.947919      4.919165
  H      -3.893919     -2.626691      1.721093
  H      -3.505168     -5.079933      2.027879
  H      -3.247157     -6.023883      4.317626
  H      -3.695035     -2.074091      5.991687
  H      -5.439768      4.428257      4.038237
  H      -8.813939      7.683387      4.103444
  H     -10.214640      9.131107      5.590723
  H      -9.395188      9.733770      7.867741
  H      -5.786299      7.466970      7.142480
  H      -6.346155      1.934499      4.681166
  H      -7.912581      4.382819      7.955326
  H      -9.336000      6.317184      8.661155
  H     -11.501124      6.747516      7.511054
  H     -10.832501      3.284266      5.002497
  N      -3.913707      2.504967      3.021461
  H      -4.289600      1.707303      2.498808
  H      -4.003354      3.391077      2.522330
74
Coordinates from ORCA-job orca E -13784.281955126089
  N      -1.718572      1.188676      5.362378
  Mo     -3.358109      2.387072      4.873717
  N      -4.920090      2.127494      6.167605
  C      -4.709526      2.402387      7.593504
  C      -3.230220      2.293296      7.923238
  N      -2.448302      3.093100      6.945916
  C      -0.991796      2.795875      6.957460
  C      -0.709243      1.410178      6.381330
  C      -2.651704      4.560045      7.132680
  C      -2.643672      5.235810      5.771873
  N      -3.569345      4.497127      4.915439
  H       0.310669      1.385325      5.965002
  H      -0.773355      0.626915      7.152301
  H      -0.518133      3.555332      6.320593
  H      -0.578210      2.902688      7.974614
  H      -2.957052      6.285579      5.865238
  H      -1.637076      5.211880      5.324960
  H      -3.629926      4.721598      7.600419
  H      -1.880487      4.965396      7.808575
  H      -5.279395      1.681479      8.200920
  H      -5.118345      3.395858      7.844187
  H      -2.905480      1.246888      7.835043
  H      -3.031075      2.629552      8.956259
  C      -2.155341      0.016730      4.919737
  N      -3.377609      0.180864      4.398905
  C      -4.062280     -0.741357      3.631123
  O      -4.908564     -0.378035      2.813796
  C      -3.776976     -2.198814      3.840795
  C      -3.758540     -3.050178      2.727685
  C      -3.542729     -4.415433      2.898414
  C      -3.374135     -4.953322      4.176689
  C      -3.416365     -4.097373      5.276331
  Br     -3.221979     -4.817254      7.031401
  C      -3.605263     -2.725788      5.128233
  C      -4.758716      5.053013      4.641243
  N      -5.185638      6.204688      5.116010
  C      -6.400815      6.627702      4.593254
  O      -6.836331      6.324569      3.475392
  C      -7.202164      7.515910      5.502858
  C      -8.443522      7.994230      5.062527
  C      -9.226229      8.789434      5.896182
  C      -8.790508      9.114666      7.183416
  C      -7.556533      8.625002      7.610558
  Br     -6.960319      9.033854      9.385268
  C      -6.754494      7.837239      6.792233
  C      -6.198157      2.189830      5.730103
  N      -7.174420      2.571325      6.508615
  C      -8.449354      2.592807      5.950620
  O      -8.874450      1.782197      5.124354
  C      -9.295171      3.732242      6.447970
  C      -8.870523      4.577103      7.484987
  C      -9.669037      5.643692      7.891185
  C     -10.891102      5.891975      7.261583
  C     -11.298848      5.047026      6.229084
  Br    -12.964898      5.393415      5.351270
  C     -10.526001      3.968210      5.818133
  H      -1.604062     -0.934175      4.906993
  H      -3.916975     -2.626941      1.735649
  H      -3.513422     -5.078096      2.032109
  H      -3.220509     -6.022710      4.315275
  H      -3.658297     -2.078519      6.003265
  H      -5.420285      4.452124      3.999914
  H      -8.779659      7.721140      4.062651
  H     -10.194888      9.155763      5.552438
  H      -9.401398      9.730558      7.843452
  H      -5.790330      7.461912      7.131205
  H      -6.351774      1.957386      4.665227
  H      -7.910194      4.384723      7.960347
  H      -9.338899      6.300921      8.695593
  H     -11.513635      6.732762      7.562411
  H     -10.846048      3.305608      5.013284
  N      -3.944051      2.494088      3.027116
  H      -4.321833      1.695820      2.507446
  H      -4.031734      3.374791      2.519443
74
Coordinates from ORCA-job orca E -13784.282076711330
  N      -1.705173      1.200090      5.335578
  Mo     -3.366143      2.383430      4.863723
  N      -4.931141      2.123361      6.155701
  C      -4.720722      2.371967      7.586348
  C      -3.239978      2.269685      7.911615
  N      -2.465590      3.081308      6.938537
  C      -1.005799      2.798644      6.955309
  C      -0.703471      1.423639      6.362284
  C      -2.682289      4.545547      7.133078
  C      -2.662435      5.229362      5.777509
  N      -3.576432      4.493175      4.907921
  H       0.319308      1.416470      5.952260
  H      -0.763015      0.630425      7.123583
  H      -0.535879      3.570718      6.330970
  H      -0.602003      2.898790      7.976970
  H      -2.979689      6.277520      5.874258
  H      -1.651673      5.210562      5.339573
  H      -3.667634      4.695100      7.589451
  H      -1.921976      4.951295      7.820801
  H      -5.282897      1.634983      8.180939
  H      -5.136902      3.356418      7.857764
  H      -2.909807      1.225949      7.815104
  H      -3.039665      2.598999      8.946559
  C      -2.144402      0.023889      4.907114
  N      -3.370713      0.179772      4.395565
  C      -4.057995     -0.749509      3.636909
  O      -4.913553     -0.392614      2.824562
  C      -3.763666     -2.205364      3.851287
  C      -3.755310     -3.063305      2.743594
  C      -3.532528     -4.426582      2.919461
  C      -3.346955     -4.956359      4.197941
  C      -3.381539     -4.095138      5.293714
  Br     -3.172155     -4.806735      7.053239
  C      -3.576844     -2.725029      5.139803
  C      -4.762801      5.054358      4.628229
  N      -5.187881      6.203136      5.110000
  C      -6.399441      6.637833      4.588008
  O      -6.831630      6.352996      3.463787
  C      -7.198546      7.518545      5.506406
  C      -8.441197      8.000740      5.072768
  C      -9.219624      8.791052      5.914356
  C      -8.777043      9.109971      7.201409
  C      -7.542375      8.616041      7.621420
  Br     -6.938486      9.013328      9.396169
  C      -6.745408      7.831297      6.795891
  C      -6.208093      2.198570      5.718719
  N      -7.183659      2.577766      6.500328
  C      -8.458084      2.607696      5.943244
  O      -8.884452      1.800881      5.112766
  C      -9.301794      3.744825      6.444373
  C      -8.875392      4.584741      7.484086
  C      -9.670360      5.653381      7.892785
  C     -10.889636      5.909509      7.261632
  C     -11.297977      5.070174      6.224771
  Br    -12.956429      5.431758      5.340808
  C     -10.529533      3.989284      5.811188
  H      -1.590346     -0.925451      4.898919
  H      -3.929543     -2.647355      1.752885
  H      -3.512149     -5.094428      2.057391
  H      -3.189495     -6.024681      4.340844
  H      -3.623621     -2.073916      6.012336
  H      -5.422729      4.461424      3.977728
  H      -8.780420      7.734545      4.071883
  H     -10.189074      9.160852      5.576992
  H      -9.384455      9.723027      7.866995
  H      -5.781218      7.451477      7.129026
  H      -6.363667      1.977284      4.652012
  H      -7.915386      4.388547      7.959460
  H      -9.337643      6.308282      8.699427
  H     -11.507184      6.754647      7.562716
  H     -10.848633      3.334931      5.000952
  N      -3.953061      2.492758      3.016801
  H      -4.327708      1.694956      2.494473
  H      -4.030607      3.371625      2.504019
74
Coordinates from ORCA-job orca E -13784.282169620185
  N      -1.696777      1.204441      5.321681
  Mo     -3.371135      2.377960      4.863683
  N      -4.938331      2.116209      6.156566
  C      -4.724080      2.342089      7.591024
  C      -3.241623      2.246005      7.909433
  N      -2.475346      3.067416      6.939362
  C      -1.013131      2.794847      6.957570
  C      -0.698374      1.428031      6.351669
  C      -2.701287      4.529027      7.142086
  C      -2.674210      5.221412      5.791862
  N      -3.580941      4.487223      4.913579
  H       0.325630      1.432979      5.944520
  H      -0.753884      0.627733      7.106037
  H      -0.546028      3.576496      6.342892
  H      -0.615630      2.888668      7.982047
  H      -2.993845      6.268319      5.892375
  H      -1.661480      5.206783      5.357922
  H      -3.692016      4.668931      7.589784
  H      -1.948702      4.932502      7.839453
  H      -5.279611      1.592146      8.175020
  H      -5.145372      3.319262      7.880027
  H      -2.906118      1.204721      7.806112
  H      -3.039135      2.570499      8.945506
  C      -2.137199      0.025984      4.898950
  N      -3.365288      0.179630      4.393333
  C      -4.056930     -0.752566      3.640431
  O      -4.917779     -0.397778      2.833028
  C      -3.757276     -2.207667      3.852479
  C      -3.754674     -3.064558      2.743640
  C      -3.528189     -4.427778      2.917849
  C      -3.331490     -4.958343      4.195667
  C      -3.356703     -4.096844      5.291436
  Br     -3.121271     -4.805801      7.046727
  C      -3.556981     -2.727166      5.139165
  C      -4.763228      5.052721      4.624457
  N      -5.189450      6.201212      5.104936
  C      -6.393217      6.643887      4.573309
  O      -6.811849      6.370796      3.441307
  C      -7.198992      7.520979      5.489344
  C      -8.439124      8.003952      5.048627
  C      -9.222231      8.793642      5.886303
  C      -8.786195      9.111552      7.175833
  C      -7.554349      8.616477      7.602586
  Br     -6.961038      9.009548      9.381980
  C      -6.752725      7.831536      6.781663
  C      -6.215122      2.206875      5.723712
  N      -7.187915      2.587430      6.508525
  C      -8.463280      2.624134      5.954271
  O      -8.892358      1.822532      5.119511
  C      -9.303789      3.759561      6.460831
  C      -8.875529      4.592841      7.504183
  C      -9.666838      5.663215      7.916912
  C     -10.884314      5.927069      7.286210
  C     -11.294173      5.093350      6.244592
  Br    -12.948960      5.466950      5.358658
  C     -10.529715      4.011312      5.826299
  H      -1.579312     -0.921021      4.890010
  H      -3.935626     -2.647340      1.752726
  H      -3.512310     -5.094773      2.054661
  H      -3.169335     -6.026208      4.336723
  H      -3.596302     -2.076320      6.012154
  H      -5.419618      4.463666      3.966827
  H      -8.772226      7.738189      4.045274
  H     -10.190255      9.163760      5.544254
  H      -9.397131      9.723945      7.838641
  H      -5.791105      7.449927      7.120462
  H      -6.375631      1.994731      4.656435
  H      -7.916332      4.391844      7.979051
  H      -9.330802      6.315102      8.725633
  H     -11.498649      6.773916      7.590728
  H     -10.849534      3.362698      5.011264
  N      -3.955113      2.493978      3.017858
  H      -4.319745      1.694971      2.491266
  H      -4.034821      3.373423      2.506098
74
Coordinates from ORCA-job orca E -13784.282253475118
  N      -1.691127      1.206687      5.315703
  Mo     -3.375223      2.370595      4.864047
  N      -4.945005      2.106116      6.159031
  C      -4.728651      2.310707      7.597312
  C      -3.244232      2.222695      7.910527
  N      -2.485833      3.053927      6.943448
  C      -1.021425      2.791921      6.962762
  C      -0.696064      1.431638      6.348696
  C      -2.722412      4.512764      7.152129
  C      -2.686975      5.212404      5.806242
  N      -3.587197      4.478905      4.919369
  H       0.328508      1.446325      5.943769
  H      -0.747264      0.627121      7.098599
  H      -0.557804      3.581380      6.355496
  H      -0.628219      2.880724      7.989541
  H      -3.009160      6.258399      5.908478
  H      -1.672148      5.201721      5.376699
  H      -3.719380      4.643869      7.588656
  H      -1.979444      4.914998      7.860454
  H      -5.278766      1.548038      8.170029
  H      -5.156455      3.280306      7.901447
  H      -2.901285      1.184246      7.802211
  H      -3.041491      2.543786      8.947799
  C      -2.129630      0.025688      4.894813
  N      -3.357284      0.177963      4.390295
  C      -4.051654     -0.756132      3.641395
  O      -4.913126     -0.402502      2.834313
  C      -3.747944     -2.210296      3.850322
  C      -3.754772     -3.066087      2.740635
  C      -3.522892     -4.428701      2.910980
  C      -3.310049     -4.960080      4.185955
  C      -3.326088     -4.099836      5.283112
  Br     -3.070703     -4.810979      7.036500
  C      -3.532488     -2.730592      5.134038
  C      -4.765450      5.047540      4.620277
  N      -5.193855      6.196568      5.096535
  C      -6.391006      6.644023      4.554867
  O      -6.796083      6.379861      3.415339
  C      -7.204424      7.517379      5.467771
  C      -8.441337      8.000829      5.019284
  C      -9.229448      8.791098      5.851872
  C      -8.800653      9.108894      7.143921
  C      -7.572519      8.612442      7.578429
  Br     -6.990703      9.002196      9.362948
  C      -6.765869      7.826167      6.763372
  C      -6.220566      2.215782      5.729787
  N      -7.189512      2.602008      6.517116
  C      -8.463431      2.651209      5.962461
  O      -8.896270      1.858006      5.121109
  C      -9.299380      3.785687      6.477782
  C      -8.868814      4.609421      7.527111
  C      -9.657428      5.678875      7.948275
  C     -10.874572      5.950836      7.321077
  C     -11.285776      5.126638      6.272070
  Br    -12.939502      5.512979      5.388850
  C     -10.524212      4.046152      5.844436
  H      -1.565129     -0.917016      4.884912
  H      -3.948562     -2.648943      1.752816
  H      -3.515540     -5.094893      2.047156
  H      -3.143911     -6.028179      4.324235
  H      -3.565884     -2.081425      6.008799
  H      -5.418668      4.459193      3.958665
  H      -8.767498      7.735623      4.013545
  H     -10.194939      9.162085      5.503819
  H      -9.414584      9.722258      7.803228
  H      -5.807514      7.442977      7.109112
  H      -6.385943      2.014776      4.660183
  H      -7.910443      4.401920      8.000370
  H      -9.318936      6.323501      8.760998
  H     -11.487725      6.795793      7.633851
  H     -10.844833      3.404958      5.023266
  N      -3.953436      2.489734      3.016477
  H      -4.311832      1.690685      2.485895
  H      -4.043576      3.371518      2.510204
74
Coordinates from ORCA-job orca E -13784.282323424020
  N      -1.688993      1.208972      5.310472
  Mo     -3.379844      2.364338      4.864248
  N      -4.949249      2.094878      6.162317
  C      -4.730113      2.280479      7.603068
  C      -3.244503      2.199766      7.911377
  N      -2.493570      3.041600      6.948469
  C      -1.027764      2.789390      6.965327
  C      -0.695378      1.434302      6.344972
  C      -2.740118      4.497033      7.163466
  C      -2.697561      5.204531      5.822214
  N      -3.593041      4.472279      4.927651
  H       0.328645      1.456993      5.939132
  H      -0.740705      0.626524      7.091389
  H      -0.569116      3.585354      6.363352
  H      -0.634196      2.872937      7.992709
  H      -3.023007      6.249245      5.927257
  H      -1.681167      5.199383      5.396516
  H      -3.742656      4.620378      7.589590
  H      -2.006977      4.898500      7.882626
  H      -5.274495      1.505660      8.165096
  H      -5.164883      3.242353      7.921027
  H      -2.893285      1.164680      7.796312
  H      -3.042092      2.515909      8.950391
  C      -2.123100      0.026048      4.887841
  N      -3.350775      0.175861      4.383419
  C      -4.046564     -0.759196      3.636346
  O      -4.909084     -0.405969      2.831069
  C      -3.743417     -2.213412      3.847418
  C      -3.760022     -3.070581      2.738839
  C      -3.522969     -4.432601      2.908536
  C      -3.293195     -4.961959      4.181615
  C      -3.300097     -4.100571      5.277905
  Br     -3.014564     -4.807014      7.026813
  C      -3.514275     -2.732463      5.129826
  C      -4.767460      5.043635      4.620721
  N      -5.196527      6.194216      5.092209
  C      -6.387708      6.644964      4.541348
  O      -6.782622      6.383974      3.397135
  C      -7.207322      7.517130      5.449625
  C      -8.441878      7.999398      4.994058
  C      -9.235379      8.790079      5.821234
  C      -8.813555      9.108976      7.115379
  C      -7.587981      8.613089      7.557052
  Br     -7.017471      9.000690      9.346292
  C      -6.776085      7.825891      6.748133
  C      -6.223156      2.223896      5.735123
  N      -7.189335      2.616165      6.523897
  C      -8.461913      2.675882      5.966743
  O      -8.897759      1.892075      5.118375
  C      -9.294791      3.809437      6.490154
  C      -8.863812      4.625025      7.545842
  C      -9.652406      5.691200      7.974674
  C     -10.870102      5.967699      7.350352
  C     -11.280372      5.152942      6.293986
  Br    -12.932795      5.549806      5.412336
  C     -10.518801      4.076217      5.858146
  H      -1.551055     -0.911820      4.875596
  H      -3.963225     -2.654265      1.751589
  H      -3.522009     -5.099230      2.044875
  H      -3.119119     -6.028497      4.318392
  H      -3.539724     -2.082444      6.004005
  H      -5.417738      4.455242      3.956624
  H      -8.762511      7.733682      3.986566
  H     -10.199161      9.159982      5.467055
  H      -9.430797      9.722708      7.771168
  H      -5.820215      7.442884      7.100885
  H      -6.391884      2.032130      4.664915
  H      -7.905510      4.413620      8.017960
  H      -9.312630      6.330289      8.791260
  H     -11.484258      6.809060      7.670677
  H     -10.837806      3.442375      5.031415
  N      -3.953163      2.486498      3.015411
  H      -4.307468      1.687982      2.481251
  H      -4.053813      3.370660      2.515966
74
Coordinates from ORCA-job orca E -13784.282385193002
  N      -1.690824      1.210175      5.308089
  Mo     -3.385088      2.358437      4.867091
  N      -4.954671      2.084727      6.166405
  C      -4.732377      2.254119      7.608420
  C      -3.246286      2.177650      7.913394
  N      -2.500355      3.030016      6.955859
  C      -1.033279      2.785930      6.967917
  C      -0.696225      1.434725      6.342003
  C      -2.755009      4.482475      7.177037
  C      -2.707029      5.197708      5.839738
  N      -3.597929      4.466982      4.938015
  H       0.326435      1.463851      5.932409
  H      -0.734803      0.623687      7.085344
  H      -0.580324      3.587132      6.368830
  H      -0.635972      2.865106      7.994422
  H      -3.036934      6.240600      5.948382
  H      -1.689115      5.199429      5.418382
  H      -3.761787      4.599725      7.595206
  H      -2.030399      4.884032      7.905159
  H      -5.271427      1.468711      8.161189
  H      -5.173127      3.209116      7.938775
  H      -2.888313      1.145590      7.790142
  H      -3.044869      2.486926      8.954764
  C      -2.118585      0.026314      4.879784
  N      -3.347172      0.171358      4.377540
  C      -4.043064     -0.764988      3.632217
  O      -4.905782     -0.412893      2.827573
  C      -3.736869     -2.217717      3.842603
  C      -3.763630     -3.076104      2.735037
  C      -3.519326     -4.436928      2.902502
  C      -3.272511     -4.964379      4.173063
  C      -3.270502     -4.102157      5.268732
  Br     -2.965301     -4.807958      7.016369
  C      -3.491401     -2.734738      5.122071
  C      -4.769124      5.039825      4.623316
  N      -5.199088      6.192671      5.089188
  C      -6.385478      6.644130      4.529443
  O      -6.773721      6.380193      3.383450
  C      -7.209838      7.519443      5.430480
  C      -8.441574      8.000524      4.966912
  C      -9.240979      8.792413      5.787656
  C      -8.827909      9.113117      7.084095
  C      -7.604887      8.618451      7.533878
  Br     -7.047228      9.006277      9.327652
  C      -6.787266      7.830245      6.731736
  C      -6.227429      2.230903      5.740871
  N      -7.190640      2.626253      6.531932
  C      -8.461626      2.696681      5.972284
  O      -8.901215      1.921563      5.118646
  C      -9.290357      3.831256      6.503061
  C      -8.857970      4.638920      7.564494
  C      -9.644878      5.703256      8.000369
  C     -10.862236      5.986016      7.378336
  C     -11.274277      5.179011      6.316708
  Br    -12.927093      5.584471      5.438571
  C     -10.514472      4.103871      5.874204
  H      -1.537758     -0.906275      4.863002
  H      -3.980070     -2.661834      1.750731
  H      -3.526765     -5.104471      2.039723
  H      -3.093179     -6.030693      4.309027
  H      -3.510864     -2.084437      5.996273
  H      -5.416176      4.450402      3.957269
  H      -8.756528      7.733381      3.957900
  H     -10.202867      9.160378      5.426312
  H      -9.449504      9.727123      7.735558
  H      -5.833879      7.448217      7.092261
  H      -6.398492      2.050072      4.669212
  H      -7.900397      4.422118      8.035361
  H      -9.304282      6.335397      8.821165
  H     -11.476189      6.824787      7.705368
  H     -10.835415      3.473508      5.044762
  N      -3.953453      2.484926      3.017699
  H      -4.304440      1.687181      2.480171
  H      -4.060057      3.370944      2.523483
74
Coordinates from ORCA-job orca E -13784.282445529105
  N      -1.694672      1.213159      5.304826
  Mo     -3.391072      2.354122      4.867643
  N      -4.960499      2.077528      6.166596
  C      -4.737464      2.234151      7.609255
  C      -3.250944      2.159340      7.913569
  N      -2.507393      3.021096      6.961817
  C      -1.039464      2.784170      6.969186
  C      -0.698225      1.437132      6.337323
  C      -2.769689      4.471032      7.187693
  C      -2.717422      5.192324      5.853050
  N      -3.603004      4.463693      4.943600
  H       0.322474      1.472769      5.923364
  H      -0.729725      0.622499      7.076841
  H      -0.592475      3.589671      6.371640
  H      -0.637113      2.860088      7.994180
  H      -3.052375      6.233276      5.964848
  H      -1.697476      5.200620      5.437466
  H      -3.779548      4.583323      7.600044
  H      -2.052516      4.874590      7.922382
  H      -5.272074      1.440040      8.154577
  H      -5.183412      3.183277      7.949476
  H      -2.888696      1.129590      7.782209
  H      -3.051118      2.460792      8.957568
  C      -2.114276      0.028349      4.870266
  N      -3.344398      0.165250      4.370439
  C      -4.037443     -0.772778      3.625046
  O      -4.899932     -0.422009      2.819515
  C      -3.729882     -2.224555      3.839381
  C      -3.765153     -3.087260      2.735174
  C      -3.514899     -4.446950      2.905309
  C      -3.252841     -4.968852      4.175347
  C      -3.243760     -4.102839      5.267798
  Br     -2.914750     -4.800380      7.013828
  C      -3.471883     -2.736888      5.118823
  C      -4.771963      5.037613      4.623338
  N      -5.201764      6.191760      5.086742
  C      -6.386918      6.643257      4.523974
  O      -6.776524      6.374556      3.379291
  C      -7.209865      7.524020      5.421049
  C      -8.440069      8.006465      4.955534
  C      -9.240172      8.799650      5.774694
  C      -8.829621      9.120601      7.071925
  C      -7.607596      8.625218      7.523651
  Br     -7.053064      9.013230      9.318870
  C      -6.789730      7.835975      6.723097
  C      -6.231950      2.236964      5.740423
  N      -7.194308      2.631882      6.533161
  C      -8.463189      2.712181      5.969662
  O      -8.905218      1.943226      5.111914
  C      -9.289624      3.846581      6.506232
  C      -8.856609      4.647685      7.572591
  C      -9.642323      5.710398      8.014325
  C     -10.859242      5.998074      7.393604
  C     -11.272751      5.197448      6.328082
  Br    -12.925089      5.609654      5.452600
  C     -10.513860      4.123896      5.880420
  H      -1.523575     -0.898212      4.849366
  H      -3.991043     -2.676601      1.751004
  H      -3.528106     -5.117462      2.044851
  H      -3.066214     -6.033470      4.313338
  H      -3.485316     -2.083676      5.990815
  H      -5.417183      4.448301      3.955634
  H      -8.754309      7.739882      3.946241
  H     -10.200864      9.167641      5.410899
  H      -9.451902      9.735076      7.722351
  H      -5.837531      7.453561      7.086107
  H      -6.401881      2.068111      4.666472
  H      -7.899087      4.427090      8.041945
  H      -9.301416      6.337229      8.839011
  H     -11.472109      6.836040      7.724872
  H     -10.835662      3.497460      5.048992
  N      -3.957059      2.481523      3.016794
  H      -4.310302      1.685810      2.477136
  H      -4.065319      3.368866      2.525941
74
Coordinates from ORCA-job orca E -13784.282502477774
  N      -1.700916      1.214640      5.301845
  Mo     -3.398360      2.350288      4.872321
  N      -4.966748      2.072054      6.172001
  C      -4.740886      2.218855      7.614279
  C      -3.253911      2.143585      7.916055
  N      -2.512337      3.012415      6.968596
  C      -1.043682      2.779624      6.970225
  C      -0.699674      1.436878      6.330134
  C      -2.778510      4.460511      7.199645
  C      -2.726210      5.187380      5.867532
  N      -3.607272      4.461076      4.953254
  H       0.318765      1.478528      5.910581
  H      -0.724520      0.617528      7.065057
  H      -0.601827      3.588859      6.373786
  H      -0.636475      2.852802      7.993357
  H      -3.065571      6.226297      5.983826
  H      -1.705153      5.201476      5.455293
  H      -3.788978      4.568840      7.611678
  H      -2.063860      4.865285      7.936278
  H      -5.270512      1.418626      8.155793
  H      -5.189087      3.163826      7.963312
  H      -2.890729      1.115233      7.776569
  H      -3.053349      2.437593      8.961937
  C      -2.112385      0.030179      4.859878
  N      -3.345228      0.158164      4.365918
  C      -4.035467     -0.781854      3.620365
  O      -4.899676     -0.432659      2.816263
  C      -3.723336     -2.232403      3.834581
  C      -3.769439     -3.098389      2.733202
  C      -3.511932     -4.456673      2.903226
  C      -3.231847     -4.974143      4.170898
  C      -3.213921     -4.105668      5.261240
  Br     -2.863419     -4.798592      7.005942
  C      -3.449033     -2.740927      5.112084
  C      -4.774117      5.036135      4.626946
  N      -5.204180      6.191592      5.087527
  C      -6.387306      6.642544      4.520134
  O      -6.776289      6.368249      3.377243
  C      -7.211566      7.528423      5.410984
  C      -8.440535      8.010359      4.940839
  C      -9.243907      8.803745      5.756704
  C      -8.838631      9.126197      7.055148
  C      -7.617317      8.632157      7.511267
  Br     -7.069578      9.022869      9.307788
  C      -6.796587      7.843082      6.713788
  C      -6.237315      2.242431      5.745306
  N      -7.199534      2.634607      6.539242
  C      -8.467421      2.723327      5.973427
  O      -8.910355      1.960500      5.111381
  C      -9.289818      3.860055      6.512256
  C      -8.854864      4.656568      7.581880
  C      -9.637458      5.720148      8.026904
  C     -10.852523      6.014177      7.405031
  C     -11.268117      5.218865      6.336613
  Br    -12.917711      5.638984      5.460570
  C     -10.512633      4.143816      5.886806
  H      -1.511925     -0.890445      4.833627
  H      -4.008931     -2.690976      1.751550
  H      -3.533478     -5.129615      2.044909
  H      -3.039006     -6.037673      4.309553
  H      -3.455647     -2.086094      5.982925
  H      -5.417079      4.448055      3.956080
  H      -8.752081      7.742680      3.930997
  H     -10.203734      9.170207      5.388964
  H      -9.464344      9.739988      7.702962
  H      -5.845210      7.461671      7.080521
  H      -6.405347      2.084339      4.670218
  H      -7.898351      4.431001      8.051092
  H      -9.296233      6.342120      8.855399
  H     -11.462116      6.853662      7.737654
  H     -10.836503      3.520525      5.054087
  N      -3.961490      2.481969      3.021498
  H      -4.314158      1.687486      2.479476
  H      -4.064565      3.369907      2.530775
74
Coordinates from ORCA-job orca E -13784.282552499111
  N      -1.706831      1.217067      5.298182
  Mo     -3.406791      2.347176      4.875016
  N      -4.973962      2.070044      6.174336
  C      -4.747841      2.208758      7.616841
  C      -3.259608      2.132709      7.917216
  N      -2.518953      3.005774      6.972623
  C      -1.050140      2.775986      6.972521
  C      -0.702400      1.438241      6.323891
  C      -2.788056      4.452842      7.206665
  C      -2.735883      5.182813      5.876056
  N      -3.612160      4.458637      4.956893
  H       0.314876      1.486091      5.901865
  H      -0.723002      0.613989      7.053928
  H      -0.611044      3.588756      6.378532
  H      -0.642074      2.846799      7.995408
  H      -3.077927      6.220548      5.995212
  H      -1.713322      5.199918      5.467367
  H      -3.798217      4.558095      7.620059
  H      -2.073594      4.858715      7.942811
  H      -5.274180      1.404525      8.155873
  H      -5.196807      3.150841      7.972530
  H      -2.897751      1.104808      7.772074
  H      -3.057648      2.421263      8.964284
  C      -2.111148      0.032020      4.852403
  N      -3.346807      0.150669      4.363851
  C      -4.032342     -0.792008      3.617348
  O      -4.898193     -0.445627      2.813272
  C      -3.713985     -2.241263      3.831507
  C      -3.768682     -3.110177      2.732620
  C      -3.505619     -4.467296      2.903653
  C      -3.210667     -4.980785      4.170194
  C      -3.183397     -4.109160      5.257785
  Br     -2.810563     -4.795657      7.000517
  C      -3.424282     -2.745627      5.107482
  C      -4.777732      5.034949      4.626551
  N      -5.208117      6.190083      5.087585
  C      -6.391817      6.640607      4.519790
  O      -6.783724      6.362767      3.378869
  C      -7.213399      7.531199      5.408296
  C      -8.441683      8.015004      4.937714
  C      -9.242638      8.810957      5.753299
  C      -8.836287      9.135005      7.051213
  C      -7.615379      8.639847      7.507400
  Br     -7.065742      9.034025      9.302224
  C      -6.797188      7.848405      6.709912
  C      -6.243534      2.248137      5.746714
  N      -7.206585      2.635528      6.541769
  C      -8.472899      2.732618      5.973321
  O      -8.915781      1.973133      5.107598
  C      -9.292818      3.869256      6.513330
  C      -8.856815      4.661454      7.585364
  C      -9.635796      5.727430      8.032061
  C     -10.848020      6.028269      7.408175
  C     -11.265814      5.236070      6.338046
  Br    -12.912010      5.663054      5.460635
  C     -10.514016      4.158443      5.887186
  H      -1.501811     -0.882923      4.824185
  H      -4.019428     -2.705371      1.752173
  H      -3.534231     -5.142533      2.047212
  H      -3.012765     -6.043314      4.310126
  H      -3.423639     -2.088894      5.976856
  H      -5.419196      4.449619      3.951573
  H      -8.754462      7.746309      3.928449
  H     -10.201916      9.178635      5.385584
  H      -9.461243      9.750265      7.698362
  H      -5.846263      7.465631      7.076192
  H      -6.407863      2.101879      4.668904
  H      -7.901772      4.431089      8.054860
  H      -9.294384      6.345819      8.863574
  H     -11.453275      6.871238      7.740495
  H     -10.840045      3.537667      5.053150
  N      -3.970644      2.477328      3.024145
  H      -4.324543      1.683530      2.481454
  H      -4.069171      3.365169      2.531868
74
Coordinates from ORCA-job orca E -13784.282592211062
  N      -1.711728      1.217118      5.298004
  Mo     -3.413716      2.343983      4.881211
  N      -4.980354      2.069477      6.182129
  C      -4.752463      2.203985      7.624599
  C      -3.262998      2.127866      7.921708
  N      -2.523788      3.001268      6.976592
  C      -1.054509      2.771996      6.976373
  C      -0.703736      1.438098      6.320444
  C      -2.792889      4.448316      7.211673
  C      -2.742762      5.178934      5.881467
  N      -3.616565      4.455098      4.961068
  H       0.312126      1.491024      5.896377
  H      -0.720487      0.610654      7.046833
  H      -0.615883      3.587435      6.385592
  H      -0.648215      2.840536      7.999894
  H      -3.085298      6.216354      6.002121
  H      -1.719862      5.196666      5.473046
  H      -3.801454      4.552142      7.628935
  H      -2.075202      4.854156      7.944457
  H      -5.276837      1.398842      8.164106
  H      -5.199943      3.145513      7.983477
  H      -2.903314      1.099599      7.774470
  H      -3.058263      2.415084      8.968553
  C      -2.110654      0.031840      4.848869
  N      -3.348343      0.144388      4.365896
  C      -4.030823     -0.799995      3.618225
  O      -4.899367     -0.455159      2.816346
  C      -3.706476     -2.248934      3.827974
  C      -3.770887     -3.117245      2.729181
  C      -3.503900     -4.473982      2.896569
  C      -3.193800     -4.987712      4.159320
  C      -3.156733     -4.116905      5.247417
  Br     -2.762942     -4.803413      6.985505
  C      -3.402556     -2.754021      5.100842
  C      -4.780914      5.032492      4.626849
  N      -5.212246      6.187410      5.087156
  C      -6.395451      6.637192      4.517130
  O      -6.785902      6.357675      3.376257
  C      -7.218166      7.529249      5.403103
  C      -8.445499      8.013447      4.929585
  C      -9.246210      8.811815      5.742789
  C      -8.840890      9.138240      7.040448
  C      -7.621020      8.642955      7.499367
  Br     -7.072649      9.041613      9.293041
  C      -6.802941      7.848983      6.704096
  C      -6.249285      2.252724      5.754711
  N      -7.213164      2.636877      6.549615
  C      -8.478189      2.741040      5.979168
  O      -8.919960      1.986253      5.108571
  C      -9.294543      3.879212      6.518739
  C      -8.857311      4.667698      7.592908
  C      -9.632702      5.736147      8.040175
  C     -10.842363      6.043010      7.413844
  C     -11.260627      5.255227      6.340736
  Br    -12.901916      5.691100      5.459440
  C     -10.512360      4.175529      5.889033
  H      -1.493601     -0.877849      4.819573
  H      -4.033319     -2.711959      1.751943
  H      -3.540577     -5.148668      2.039977
  H      -2.992129     -6.049787      4.296275
  H      -3.394503     -2.098560      5.971161
  H      -5.421098      4.449206      3.948692
  H      -8.756929      7.742700      3.920555
  H     -10.204699      9.180342      5.373546
  H      -9.466342      9.755455      7.685266
  H      -5.852639      7.465540      7.071558
  H      -6.410680      2.114385      4.675772
  H      -7.904198      4.432204      8.064021
  H      -9.290756      6.351563      8.874237
  H     -11.444185      6.888276      7.746006
  H     -10.838670      3.559695      5.051907
  N      -3.975335      2.474180      3.029751
  H      -4.326965      1.679989      2.486411
  H      -4.067890      3.361265      2.534345
74
Coordinates from ORCA-job orca E -13784.282623371764
  N      -1.715584      1.217288      5.298804
  Mo     -3.419719      2.342307      4.884237
  N      -4.985410      2.071285      6.185313
  C      -4.757298      2.204172      7.628263
  C      -3.266914      2.128025      7.923915
  N      -2.528112      2.999611      6.977488
  C      -1.059188      2.769744      6.980534
  C      -0.706954      1.438091      6.320941
  C      -2.795703      4.447206      7.212115
  C      -2.745401      5.176712      5.881875
  N      -3.618709      4.452587      4.961349
  H       0.308944      1.493467      5.897292
  H      -0.723000      0.609090      7.045744
  H      -0.618279      3.586952      6.393931
  H      -0.657440      2.835590      8.005939
  H      -3.086223      6.214814      6.001838
  H      -1.722221      5.192520      5.473486
  H      -3.802968      4.551676      7.631900
  H      -2.074740      4.851518      7.942321
  H      -5.282444      1.400057      8.168253
  H      -5.202643      3.146628      7.987338
  H      -2.908960      1.099140      7.777418
  H      -3.060289      2.416358      8.970114
  C      -2.111438      0.030940      4.849941
  N      -3.350689      0.140002      4.369308
  C      -4.029627     -0.805886      3.620016
  O      -4.900141     -0.463149      2.819190
  C      -3.699635     -2.254399      3.825946
  C      -3.770141     -3.121048      2.726252
  C      -3.500627     -4.477562      2.889913
  C      -3.180745     -4.992884      4.149869
  C      -3.136025     -4.123370      5.238878
  Br     -2.727994     -4.811541      6.973341
  C      -3.384928     -2.760744      5.095752
  C      -4.782785      5.030544      4.626559
  N      -5.214944      6.184555      5.088113
  C      -6.398058      6.634292      4.517494
  O      -6.786601      6.355723      3.375912
  C      -7.220555      7.527077      5.402793
  C      -8.448030      8.010562      4.928341
  C      -9.246835      8.812587      5.739535
  C      -8.839088      9.143473      7.035495
  C      -7.619461      8.648668      7.495338
  Br     -7.067990      9.054088      9.286287
  C      -6.803154      7.850466      6.702175
  C      -6.253974      2.256478      5.758468
  N      -7.218689      2.636916      6.554097
  C      -8.482910      2.745426      5.982358
  O      -8.924054      1.993828      5.108030
  C      -9.297635      3.883380      6.522288
  C      -8.860125      4.669347      7.597825
  C      -9.632832      5.740246      8.044396
  C     -10.840056      6.051794      7.416095
  C     -11.258474      5.266017      6.341247
  Br    -12.896255      5.708383      5.456753
  C     -10.512945      4.184121      5.889547
  H      -1.490027     -0.875735      4.824001
  H      -4.040612     -2.714537      1.751425
  H      -3.543011     -5.150957      2.032491
  H      -2.977483     -6.055043      4.283923
  H      -3.371489     -2.106958      5.967296
  H      -5.422042      4.448915      3.946038
  H      -8.760306      7.735916      3.920468
  H     -10.205539      9.181319      5.370494
  H      -9.463071      9.764165      7.678372
  H      -5.852747      7.466931      7.069415
  H      -6.413633      2.123247      4.678711
  H      -7.908984      4.430044      8.070802
  H      -9.290510      6.354137      8.879415
  H     -11.439790      6.898918      7.748058
  H     -10.839588      3.570887      5.050147
  N      -3.982299      2.467564      3.032789
  H      -4.331297      1.671441      2.490651
  H      -4.074322      3.353448      2.534571
74
Coordinates from ORCA-job orca E -13784.282648941333
  N      -1.718257      1.216259      5.302943
  Mo     -3.423794      2.340260      4.888653
  N      -4.990142      2.072228      6.190571
  C      -4.761325      2.207560      7.633621
  C      -3.270833      2.132423      7.928145
  N      -2.532355      3.000658      6.978657
  C      -1.063136      2.769940      6.985130
  C      -0.709739      1.438382      6.325134
  C      -2.798538      4.449409      7.210338
  C      -2.746871      5.175243      5.878311
  N      -3.621144      4.449235      4.959385
  H       0.305981      1.494790      5.901331
  H      -0.724475      0.610004      7.050528
  H      -0.619651      3.587961      6.401857
  H      -0.665640      2.833756      8.012330
  H      -3.085415      6.214491      5.994964
  H      -1.723786      5.187975      5.469416
  H      -3.805248      4.555812      7.630655
  H      -2.075868      4.853282      7.938935
  H      -5.288020      1.405959      8.175468
  H      -5.204908      3.152018      7.989491
  H      -2.912931      1.103022      7.784886
  H      -3.063337      2.424370      8.973194
  C      -2.112005      0.028815      4.853959
  N      -3.351613      0.136317      4.374787
  C      -4.028384     -0.810172      3.624113
  O      -4.901009     -0.468280      2.825327
  C      -3.694285     -2.258772      3.824824
  C      -3.769843     -3.121866      2.722766
  C      -3.498984     -4.478742      2.880626
  C      -3.171721     -4.998018      4.137072
  C      -3.120850     -4.131910      5.228599
  Br     -2.701290     -4.824940      6.957890
  C      -3.371994     -2.769136      5.091220
  C      -4.784984      5.027290      4.623729
  N      -5.217245      6.181485      5.084558
  C      -6.400469      6.631035      4.513681
  O      -6.788488      6.352464      3.371354
  C      -7.223170      7.522830      5.399852
  C      -8.450595      8.005973      4.925295
  C      -9.248117      8.810392      5.735241
  C      -8.838597      9.143424      7.029984
  C      -7.619611      8.648194      7.490273
  Br     -7.066290      9.056235      9.279789
  C      -6.804299      7.847382      6.698475
  C      -6.258438      2.257596      5.763843
  N      -7.223511      2.637352      6.558884
  C      -8.485673      2.751068      5.984386
  O      -8.926177      2.004889      5.105081
  C      -9.298655      3.889445      6.526184
  C      -8.861618      4.670961      7.604891
  C      -9.632383      5.742744      8.052125
  C     -10.837679      6.058846      7.422471
  C     -11.255071      5.277620      6.343986
  Br    -12.889491      5.728043      5.456485
  C     -10.511075      4.195699      5.890384
  H      -1.487165     -0.875362      4.831998
  H      -4.046222     -2.712380      1.750706
  H      -3.546015     -5.149226      2.021160
  H      -2.967611     -6.060531      4.266253
  H      -3.354447     -2.118535      5.965041
  H      -5.424121      4.445089      3.943596
  H      -8.763111      7.729317      3.918178
  H     -10.206744      9.179670      5.366662
  H      -9.461074      9.766725      7.671702
  H      -5.854136      7.463391      7.065477
  H      -6.417039      2.125904      4.683462
  H      -7.912464      4.427454      8.079913
  H      -9.289612      6.354110      8.888664
  H     -11.436806      6.905670      7.756178
  H     -10.836604      3.587078      5.047207
  N      -3.983570      2.461078      3.035715
  H      -4.330151      1.663008      2.495353
  H      -4.073509      3.345113      2.533682
74
Coordinates from ORCA-job orca E -13784.282671125044
  N      -1.720262      1.216158      5.306454
  Mo     -3.426152      2.340134      4.890327
  N      -4.993316      2.074925      6.190511
  C      -4.764476      2.213038      7.633919
  C      -3.274483      2.137025      7.929490
  N      -2.534726      3.002543      6.978440
  C      -1.065786      2.770733      6.988708
  C      -0.713167      1.438776      6.329834
  C      -2.798974      4.452270      7.207792
  C      -2.743661      5.174948      5.874368
  N      -3.619621      4.447945      4.956616
  H       0.302472      1.494671      5.906166
  H      -0.727830      0.611541      7.056073
  H      -0.619207      3.589164      6.408865
  H      -0.671909      2.831782      8.017432
  H      -3.079687      6.215402      5.987144
  H      -1.720378      5.184220      5.466019
  H      -3.806181      4.561665      7.626055
  H      -2.076634      4.854931      7.937396
  H      -5.294315      1.414028      8.176272
  H      -5.206382      3.159726      7.986356
  H      -2.916307      1.107206      7.789304
  H      -3.067440      2.431730      8.973907
  C      -2.113437      0.027451      4.859006
  N      -3.353189      0.134510      4.379125
  C      -4.028043     -0.812226      3.627130
  O      -4.901981     -0.470808      2.829395
  C      -3.691265     -2.260861      3.824539
  C      -3.768270     -3.120929      2.720192
  C      -3.496155     -4.478031      2.873608
  C      -3.165763     -5.000573      4.127796
  C      -3.113347     -4.137715      5.221887
  Br     -2.690411     -4.835795      6.948739
  C      -3.366273     -2.774811      5.088878
  C      -4.783703      5.025802      4.622046
  N      -5.216030      6.179839      5.083363
  C      -6.398707      6.629889      4.512163
  O      -6.784766      6.352969      3.368993
  C      -7.221969      7.520842      5.398734
  C      -8.450831      8.000846      4.924744
  C      -9.248785      8.806294      5.733258
  C      -8.837496      9.143175      7.026311
  C      -7.617391      8.650505      7.486469
  Br     -7.061664      9.063873      9.274191
  C      -6.801694      7.848272      6.696314
  C      -6.261815      2.258436      5.764429
  N      -7.227037      2.636288      6.560553
  C      -8.488731      2.752019      5.985049
  O      -8.929913      2.009933      5.102659
  C      -9.301106      3.890117      6.529916
  C      -8.864202      4.668811      7.610850
  C      -9.633376      5.741582      8.058240
  C     -10.837548      6.060781      7.428093
  C     -11.254626      5.282211      6.347511
  Br    -12.886987      5.738754      5.458195
  C     -10.511886      4.199997      5.892767
  H      -1.487267     -0.875838      4.843189
  H      -4.047260     -2.709162      1.749956
  H      -3.544879     -5.145976      2.012296
  H      -2.961262     -6.063388      4.253338
  H      -3.348208     -2.127068      5.964876
  H      -5.422570      4.442802      3.942595
  H      -8.764035      7.720969      3.918794
  H     -10.208708      9.173163      5.365344
  H      -9.459455      9.768104      7.666919
  H      -5.850354      7.466658      7.063067
  H      -6.421414      2.126149      4.684520
  H      -7.916319      4.422640      8.087146
  H      -9.289636      6.351735      8.895049
  H     -11.436360      6.907467      7.763086
  H     -10.836700      3.594167      5.047345
  N      -3.985353      2.455607      3.036571
  H      -4.329416      1.655005      2.498554
  H      -4.077432      3.337826      2.531790
74
Coordinates from ORCA-job orca E -13784.282689484271
  N      -1.722008      1.216115      5.309196
  Mo     -3.428155      2.339513      4.890970
  N      -4.996617      2.075040      6.190016
  C      -4.767940      2.217571      7.633295
  C      -3.278872      2.141810      7.930320
  N      -2.537962      3.005425      6.977833
  C      -1.068933      2.773388      6.990175
  C      -0.716608      1.439998      6.333920
  C      -2.801863      4.455857      7.203922
  C      -2.742434      5.174828      5.868594
  N      -3.619565      4.446590      4.952368
  H       0.299506      1.494648      5.910248
  H      -0.731515      0.614118      7.062035
  H      -0.620881      3.591590      6.411278
  H      -0.676508      2.833653      8.019627
  H      -3.077049      6.216157      5.977035
  H      -1.718899      5.181256      5.461217
  H      -3.810621      4.567515      7.617940
  H      -2.082488      4.859404      7.936015
  H      -5.299213      1.420420      8.176761
  H      -5.210005      3.165483      7.982099
  H      -2.919227      1.112067      7.792999
  H      -3.073084      2.439044      8.974252
  C      -2.114810      0.026380      4.863360
  N      -3.354021      0.132464      4.382342
  C      -4.027911     -0.814671      3.630263
  O      -4.903484     -0.473775      2.834178
  C      -3.689126     -2.263033      3.825705
  C      -3.765871     -3.121310      2.719889
  C      -3.491969     -4.478420      2.870584
  C      -3.160370     -5.002802      4.123647
  C      -3.108205     -4.141821      5.219089
  Br     -2.683232     -4.842484      6.944076
  C      -3.362890     -2.778895      5.088688
  C      -4.783873      5.024426      4.618356
  N      -5.214756      6.179237      5.078953
  C      -6.397953      6.630017      4.509359
  O      -6.785893      6.353712      3.366562
  C      -7.219808      7.520176      5.398085
  C      -8.450366      7.998501      4.927425
  C      -9.247514      8.803297      5.737480
  C      -8.833315      9.141057      7.029263
  C      -7.611758      8.649440      7.486462
  Br     -7.052345      9.063070      9.273116
  C      -6.796943      7.847957      6.694841
  C      -6.265029      2.256656      5.763146
  N      -7.230151      2.635616      6.558935
  C      -8.490341      2.754617      5.980845
  O      -8.931297      2.017569      5.094499
  C      -9.302488      3.892068      6.529724
  C      -8.866690      4.666086      7.614587
  C      -9.635130      5.738302      8.063907
  C     -10.837633      6.061606      7.432765
  C     -11.253867      5.287379      6.348845
  Br    -12.884323      5.749824      5.458177
  C     -10.511823      4.205876      5.891761
  H      -1.487825     -0.876482      4.853767
  H      -4.045694     -2.708234      1.750451
  H      -3.540628     -5.144790      2.008068
  H      -2.954780     -6.065650      4.247038
  H      -3.345345     -2.132697      5.965751
  H      -5.423389      4.439863      3.940987
  H      -8.765850      7.718060      3.922355
  H     -10.208816      9.168469      5.371961
  H      -9.454069      9.765760      7.671212
  H      -5.844493      7.467670      7.059663
  H      -6.425431      2.121684      4.683348
  H      -7.920284      4.416716      8.092090
  H      -9.291754      6.344919      8.902806
  H     -11.436197      6.907543      7.769733
  H     -10.835826      3.602995      5.043620
  N      -3.983940      2.451137      3.035589
  H      -4.327890      1.648913      2.500027
  H      -4.075111      3.331383      2.527533
74
Coordinates from ORCA-job orca E -13784.282706891674
  N      -1.723447      1.216921      5.310141
  Mo     -3.429255      2.340049      4.891656
  N      -4.999051      2.075833      6.188154
  C      -4.770481      2.220501      7.631491
  C      -3.282123      2.143160      7.930369
  N      -2.539514      3.006588      6.978400
  C      -1.070638      2.774498      6.991281
  C      -0.719112      1.441018      6.335645
  C      -2.803317      4.457130      7.203075
  C      -2.739250      5.174418      5.866723
  N      -3.616684      4.446727      4.950078
  H       0.296794      1.495112      5.911863
  H      -0.734139      0.615445      7.063698
  H      -0.622201      3.592737      6.412972
  H      -0.677911      2.833853      8.020625
  H      -3.072873      6.216295      5.972205
  H      -1.714955      5.178521      5.461520
  H      -3.814211      4.570402      7.611718
  H      -2.088045      4.861142      7.939059
  H      -5.302841      1.423961      8.174870
  H      -5.212819      3.168792      7.979121
  H      -2.921953      1.113447      7.793862
  H      -3.077513      2.440541      8.974486
  C      -2.116949      0.026348      4.866232
  N      -3.355565      0.131416      4.384109
  C      -4.029358     -0.815807      3.632327
  O      -4.905909     -0.474611      2.837098
  C      -3.689062     -2.263890      3.826131
  C      -3.762942     -3.120694      2.718824
  C      -3.486306     -4.477550      2.867670
  C      -3.155339     -5.003192      4.120407
  C      -3.107029     -4.144043      5.217358
  Br     -2.684097     -4.847080      6.942302
  C      -3.364226     -2.781319      5.088814
  C      -4.780944      5.024793      4.615730
  N      -5.211119      6.180266      5.075091
  C      -6.394392      6.630929      4.505614
  O      -6.783062      6.353821      3.363394
  C      -7.216865      7.520351      5.394550
  C      -8.449754      7.994490      4.925987
  C      -9.248702      8.796899      5.736738
  C      -8.834109      9.136504      7.027663
  C      -7.610040      8.649002      7.482956
  Br     -7.049695      9.064966      9.268919
  C      -6.793540      7.850277      6.690569
  C      -6.267833      2.255724      5.761570
  N      -7.232397      2.635202      6.558280
  C      -8.492305      2.756537      5.979124
  O      -8.933742      2.023451      5.089869
  C      -9.303890      3.893112      6.532266
  C      -8.868250      4.662780      7.620496
  C      -9.635033      5.735310      8.071849
  C     -10.836263      6.062722      7.440051
  C     -11.252797      5.292421      6.353570
  Br    -12.880804      5.761320      5.461648
  C     -10.512090      4.211156      5.894323
  H      -1.489775     -0.876552      4.862879
  H      -4.042178     -2.706806      1.749724
  H      -3.532671     -5.142637      2.004067
  H      -2.947681     -6.065846      4.242475
  H      -3.349758     -2.136512      5.966978
  H      -5.420451      4.438940      3.939515
  H      -8.766165      7.712893      3.921684
  H     -10.211940      9.157910      5.372433
  H      -9.456128      9.759113      7.670373
  H      -5.839236      7.473767      7.054536
  H      -6.430279      2.118524      4.682249
  H      -7.922603      4.410636      8.098225
  H      -9.290606      6.339592      8.912484
  H     -11.433098      6.909409      7.778072
  H     -10.835574      3.611600      5.044071
  N      -3.983004      2.449706      3.035509
  H      -4.326772      1.645950      2.501903
  H      -4.075578      3.328485      2.525307
74
Coordinates from ORCA-job orca E -13784.282721898293
  N      -1.724913      1.217124      5.310047
  Mo     -3.430176      2.340608      4.890504
  N      -5.000864      2.075986      6.185753
  C      -4.773057      2.224182      7.628829
  C      -3.285192      2.146305      7.929407
  N      -2.540949      3.008865      6.977565
  C      -1.072353      2.776029      6.990340
  C      -0.721616      1.441611      6.336505
  C      -2.804449      4.459418      7.199981
  C      -2.737359      5.174831      5.862690
  N      -3.614744      4.447216      4.946677
  H       0.295063      1.493943      5.913798
  H      -0.738607      0.616425      7.065352
  H      -0.623881      3.593112      6.410184
  H      -0.678572      2.836890      8.019260
  H      -3.070328      6.217118      5.966088
  H      -1.712638      5.177042      5.458657
  H      -3.817020      4.573838      7.604409
  H      -2.092388      4.864765      7.938416
  H      -5.305290      1.428381      8.173540
  H      -5.216212      3.172537      7.974878
  H      -2.925184      1.116412      7.794125
  H      -3.081532      2.444326      8.973501
  C      -2.119593      0.026066      4.869218
  N      -3.356938      0.130298      4.384729
  C      -4.031253     -0.817287      3.634176
  O      -4.908987     -0.476196      2.840235
  C      -3.690053     -2.265049      3.827632
  C      -3.759479     -3.121391      2.719628
  C      -3.480137     -4.477804      2.868387
  C      -3.151210     -5.003449      4.121636
  C      -3.108280     -4.144949      5.219183
  Br     -2.688416     -4.848115      6.944755
  C      -3.368040     -2.782648      5.090917
  C      -4.779242      5.025781      4.612902
  N      -5.207867      6.181852      5.071453
  C      -6.392305      6.632362      4.504059
  O      -6.782588      6.355920      3.362678
  C      -7.213849      7.521049      5.394455
  C      -8.449543      7.991782      4.929941
  C      -9.248411      8.791605      5.743395
  C      -8.831244      9.132518      7.033176
  C      -7.604153      8.648562      7.484370
  Br     -7.039872      9.066233      9.268866
  C      -6.787887      7.852630      6.689164
  C      -6.269697      2.253382      5.758465
  N      -7.233890      2.635538      6.554612
  C      -8.493515      2.758496      5.973982
  O      -8.933677      2.028781      5.081455
  C      -9.305279      3.893328      6.530452
  C      -8.870891      4.658302      7.622630
  C      -9.637214      5.730018      8.076658
  C     -10.836319      6.061953      7.443135
  C     -11.252237      5.295837      6.353485
  Br    -12.878057      5.769261      5.460235
  C     -10.512326      4.214941      5.892011
  H      -1.493183     -0.877532      4.873249
  H      -4.036706     -2.707436      1.749957
  H      -3.522641     -5.142450      2.004256
  H      -2.940845     -6.065582      4.243625
  H      -3.357366     -2.138170      5.969340
  H      -5.419726      4.439279      3.938171
  H      -8.768837      7.709529      3.926666
  H     -10.213909      9.149159      5.381865
  H      -9.453377      9.752754      7.678133
  H      -5.831371      7.479260      7.050515
  H      -6.433490      2.111930      4.679919
  H      -7.926757      4.402893      8.101241
  H      -9.294339      6.329460      8.920801
  H     -11.431907      6.908823      7.782217
  H     -10.835386      3.617903      5.039486
  N      -3.980281      2.449090      3.032976
  H      -4.325952      1.644771      2.501213
  H      -4.072663      3.326616      2.520813
74
Coordinates from ORCA-job orca E -13784.282734196720
  N      -1.725923      1.217135      5.309113
  Mo     -3.430845      2.341383      4.890953
  N      -5.001809      2.076621      6.185396
  C      -4.774137      2.225201      7.628421
  C      -3.286069      2.146363      7.929423
  N      -2.541007      3.008859      6.978486
  C      -1.072805      2.775232      6.990113
  C      -0.722682      1.440965      6.335989
  C      -2.804059      4.459199      7.200473
  C      -2.735193      5.174835      5.863171
  N      -3.611797      4.448268      4.946053
  H       0.294402      1.492532      5.914502
  H      -0.741387      0.615214      7.064175
  H      -0.624906      3.591496      6.408180
  H      -0.677514      2.837621      8.018321
  H      -3.067470      6.217325      5.966658
  H      -1.709910      5.175983      5.460394
  H      -3.817554      4.573819      7.602676
  H      -2.093391      4.864722      7.940184
  H      -5.305679      1.429227      8.173711
  H      -5.217495      3.173115      7.975241
  H      -2.927354      1.116141      7.793672
  H      -3.082366      2.443590      8.973745
  C      -2.122545      0.025784      4.870924
  N      -3.358828      0.129936      4.384825
  C      -4.034488     -0.817683      3.635555
  O      -4.912784     -0.476179      2.842267
  C      -3.692126     -2.265194      3.827573
  C      -3.756748     -3.120366      2.718388
  C      -3.474379     -4.476232      2.866369
  C      -3.147462     -5.002634      4.119991
  C      -3.109756     -4.145201      5.218538
  Br     -2.692769     -4.849383      6.944618
  C      -3.372122     -2.783272      5.091064
  C      -4.776040      5.027376      4.611131
  N      -5.204530      6.183914      5.068015
  C      -6.389764      6.632794      4.500553
  O      -6.780328      6.354479      3.359675
  C      -7.212709      7.520434      5.390487
  C      -8.450377      7.987012      4.927079
  C      -9.250746      8.784543      5.741230
  C      -8.833758      9.127503      7.030504
  C      -7.604463      8.648012      7.480380
  Br     -7.040015      9.068707      9.263958
  C      -6.786587      7.854711      6.684303
  C      -6.271091      2.253009      5.758735
  N      -7.234482      2.637419      6.555106
  C      -8.494253      2.761756      5.974127
  O      -8.933396      2.034067      5.079145
  C      -9.305694      3.895069      6.532719
  C      -8.872075      4.656115      7.627932
  C      -9.637626      5.727515      8.084174
  C     -10.835230      6.062932      7.449300
  C     -11.250574      5.300690      6.356873
  Br    -12.873404      5.779162      5.461712
  C     -10.511394      4.220197      5.893437
  H      -1.497400     -0.878691      4.880861
  H      -4.032325     -2.705852      1.748442
  H      -3.512835     -5.140030      2.001381
  H      -2.934251     -6.064372      4.241517
  H      -3.365067     -2.139530      5.970061
  H      -5.416575      4.440562      3.936523
  H      -8.770230      7.703323      3.924413
  H     -10.217787      9.138476      5.380399
  H      -9.457595      9.745344      7.676095
  H      -5.828507      7.484798      7.044937
  H      -6.436144      2.109630      4.680380
  H      -7.928759      4.398232      8.106988
  H      -9.294967      6.324309      8.931098
  H     -11.429293      6.910592      7.788942
  H     -10.833703      3.626523      5.038678
  N      -3.979286      2.449863      3.033403
  H      -4.325725      1.644923      2.502586
  H      -4.073499      3.326935      2.520585
74
Coordinates from ORCA-job orca E -13784.282742809406
  N      -1.726245      1.216458      5.308192
  Mo     -3.430837      2.342141      4.890612
  N      -5.001729      2.077758      6.185478
  C      -4.774257      2.226034      7.628474
  C      -3.285823      2.146832      7.929323
  N      -2.540441      3.008766      6.978795
  C      -1.072566      2.773950      6.989632
  C      -0.723060      1.439486      6.335637
  C      -2.802711      4.459010      7.200560
  C      -2.733651      5.175331      5.863653
  N      -3.609393      4.449305      4.945562
  H       0.294464      1.490154      5.915580
  H      -0.743552      0.613589      7.063525
  H      -0.624792      3.589080      6.405909
  H      -0.676273      2.837941      8.017335
  H      -3.065487      6.217879      5.968306
  H      -1.708149      5.176481      5.461214
  H      -3.816029      4.573635      7.603132
  H      -2.091204      4.864282      7.939567
  H      -5.305437      1.430084      8.174319
  H      -5.217302      3.173852      7.975811
  H      -2.928678      1.116121      7.793321
  H      -3.081868      2.443628      8.973745
  C      -2.124750      0.025044      4.872361
  N      -3.359912      0.130116      4.384222
  C      -4.037031     -0.817458      3.636226
  O      -4.915811     -0.475709      2.843696
  C      -3.694430     -2.265053      3.827596
  C      -3.755027     -3.119251      2.717564
  C      -3.470885     -4.474789      2.865148
  C      -3.145907     -5.001849      4.118991
  C      -3.112583     -4.145349      5.218466
  Br     -2.698076     -4.850325      6.944829
  C      -3.376890     -2.783770      5.091623
  C      -4.773321      5.028930      4.610026
  N      -5.202144      6.185416      5.066336
  C      -6.387729      6.633045      4.498392
  O      -6.776536      6.354872      3.357031
  C      -7.212551      7.519195      5.387864
  C      -8.451555      7.982435      4.924438
  C      -9.253470      8.778287      5.738620
  C      -8.836907      9.123151      7.027568
  C      -7.606147      8.647358      7.477265
  Br     -7.041928      9.071300      9.259955
  C      -6.786683      7.855567      6.681112
  C      -6.271044      2.253547      5.759128
  N      -7.233790      2.640331      6.555193
  C      -8.493857      2.765046      5.974498
  O      -8.931989      2.038635      5.077753
  C      -9.305338      3.896865      6.534256
  C      -8.872836      4.654656      7.632035
  C      -9.638390      5.725253      8.090333
  C     -10.834626      6.063382      7.454427
  C     -11.249086      5.304196      6.359458
  Br    -12.870212      5.785709      5.463295
  C     -10.510027      4.224237      5.894155
  H      -1.501398     -0.880541      4.887227
  H      -4.028909     -2.704179      1.747340
  H      -3.505834     -5.137891      1.999490
  H      -2.930560     -6.063208      4.240078
  H      -3.372770     -2.140691      5.971152
  H      -5.413905      4.442635      3.934986
  H      -8.771239      7.697243      3.922173
  H     -10.221595      9.129610      5.377886
  H      -9.462238      9.739543      7.673129
  H      -5.827452      7.488300      7.041503
  H      -6.436592      2.108461      4.681307
  H      -7.930602      4.394454      8.111772
  H      -9.297232      6.318707      8.940051
  H     -11.428522      6.910660      7.795341
  H     -10.831971      3.632845      5.037487
  N      -3.977733      2.451156      3.032576
  H      -4.325326      1.646607      2.501841
  H      -4.073078      3.328346      2.520143
74
Coordinates from ORCA-job orca E -13784.282750036311
  N      -1.726469      1.215522      5.307383
  Mo     -3.430755      2.342751      4.890196
  N      -5.001384      2.079377      6.185801
  C      -4.773770      2.226542      7.628808
  C      -3.284991      2.147015      7.929109
  N      -2.539593      3.008391      6.978834
  C      -1.072006      2.772441      6.988925
  C      -0.723404      1.437408      6.335517
  C      -2.800807      4.458768      7.200842
  C      -2.732153      5.176165      5.864550
  N      -3.607073      4.450520      4.945351
  H       0.294615      1.486911      5.916516
  H      -0.745563      0.611588      7.063573
  H      -0.624170      3.586492      6.403662
  H      -0.674925      2.837712      8.016263
  H      -3.063870      6.218613      5.970841
  H      -1.706568      5.178152      5.462216
  H      -3.813329      4.573433      7.605220
  H      -2.087295      4.863254      7.938317
  H      -5.304978      1.430693      8.174742
  H      -5.216053      3.174477      7.976717
  H      -2.929185      1.115912      7.792665
  H      -3.080785      2.443305      8.973652
  C      -2.126754      0.024068      4.873437
  N      -3.360928      0.130633      4.383366
  C      -4.039562     -0.816987      3.636776
  O      -4.918657     -0.475277      2.844771
  C      -3.696508     -2.264569      3.827571
  C      -3.753384     -3.117685      2.716669
  C      -3.467817     -4.472959      2.863647
  C      -3.144986     -5.000887      4.117657
  C      -3.115188     -4.145253      5.217979
  Br     -2.703266     -4.851362      6.944464
  C      -3.380852     -2.783872      5.091774
  C      -4.770699      5.030315      4.609110
  N      -5.200141      6.186681      5.065133
  C      -6.385748      6.633321      4.496276
  O      -6.772844      6.355082      3.354213
  C      -7.212283      7.518173      5.385288
  C      -8.451869      7.979033      4.921052
  C      -9.254994      8.774185      5.734642
  C      -8.839045      9.120704      7.023410
  C      -7.607732      8.647444      7.473793
  Br     -7.044203      9.074172      9.255822
  C      -6.786959      7.856141      6.678273
  C      -6.270957      2.254844      5.760032
  N      -7.233154      2.643080      6.556166
  C      -8.493496      2.767393      5.976134
  O      -8.931005      2.041468      5.078449
  C      -9.305387      3.898094      6.536507
  C      -8.874287      4.653590      7.636435
  C      -9.640668      5.722877      8.096338
  C     -10.836321      6.061955      7.459799
  C     -11.248981      5.305599      6.362273
  Br    -12.868596      5.789517      5.464829
  C     -10.509083      4.226897      5.895294
  H      -1.505459     -0.882744      4.892812
  H      -4.025587     -2.701937      1.746211
  H      -3.499583     -5.135339      1.997320
  H      -2.928244     -6.062059      4.238259
  H      -3.379192     -2.141481      5.971816
  H      -5.411101      4.444489      3.933440
  H      -8.770813      7.692374      3.918940
  H     -10.223610      9.123866      5.373574
  H      -9.465430      9.736588      7.668441
  H      -5.827218      7.490573      7.038917
  H      -6.436508      2.109288      4.682161
  H      -7.932691      4.392209      8.116896
  H      -9.300813      6.314415      8.948156
  H     -11.431244      6.907938      7.802222
  H     -10.829925      3.637975      5.036677
  N      -3.976985      2.451902      3.032314
  H      -4.324700      1.647538      2.501252
  H      -4.073480      3.329416      2.520539
74
Coordinates from ORCA-job orca E -13784.282756845576
  N      -1.726356      1.214767      5.306036
  Mo     -3.430512      2.343506      4.889555
  N      -5.000949      2.081404      6.186096
  C      -4.772941      2.226131      7.629213
  C      -3.283989      2.145777      7.928843
  N      -2.538779      3.007190      6.979013
  C      -1.071284      2.770513      6.988363
  C      -0.723603      1.435172      6.335068
  C      -2.799285      4.457687      7.202099
  C      -2.730482      5.176745      5.866720
  N      -3.604152      4.451909      4.945358
  H       0.294528      1.483987      5.916574
  H      -0.746674      0.609409      7.062950
  H      -0.623409      3.583940      6.402391
  H      -0.673447      2.836009      8.015398
  H      -3.062530      6.218922      5.974815
  H      -1.704603      5.180261      5.465158
  H      -3.810970      4.572299      7.608321
  H      -2.083922      4.861015      7.938390
  H      -5.304747      1.430082      8.174255
  H      -5.214135      3.174240      7.978148
  H      -2.929163      1.114435      7.791400
  H      -3.079682      2.440948      8.973707
  C      -2.128520      0.023226      4.873714
  N      -3.361849      0.131618      4.381827
  C      -4.042014     -0.816097      3.636739
  O      -4.921734     -0.474569      2.845504
  C      -3.698674     -2.263743      3.827499
  C      -3.751774     -3.115944      2.715845
  C      -3.464763     -4.470977      2.862359
  C      -3.144285     -4.999612      4.116609
  C      -3.118278     -4.144858      5.217785
  Br     -2.709177     -4.852000      6.944449
  C      -3.385368     -2.783707      5.092081
  C      -4.767051      5.031985      4.607578
  N      -5.197728      6.187987      5.063665
  C      -6.382441      6.634217      4.492618
  O      -6.766234      6.357028      3.349084
  C      -7.212122      7.516753      5.380959
  C      -8.452184      7.974672      4.914933
  C      -9.258188      8.767997      5.727382
  C      -8.844264      9.115708      7.016429
  C      -7.612514      8.645517      7.468594
  Br     -7.051662      9.074394      9.250667
  C      -6.788936      7.855615      6.674348
  C      -6.270436      2.257509      5.760706
  N      -7.231985      2.646695      6.557142
  C      -8.492432      2.771174      5.978221
  O      -8.930257      2.046445      5.079642
  C      -9.304587      3.900795      6.540191
  C      -8.874970      4.652809      7.642973
  C      -9.641872      5.720731      8.105180
  C     -10.836526      6.062000      7.468241
  C     -11.247601      5.309196      6.367574
  Br    -12.865783      5.796717      5.469316
  C     -10.507237      4.231696      5.898211
  H      -1.509903     -0.885187      4.897595
  H      -4.022182     -2.699675      1.745130
  H      -3.493219     -5.132716      1.995445
  H      -2.926258     -6.060554      4.236802
  H      -3.386358     -2.141992      5.972625
  H      -5.406648      4.446953      3.930514
  H      -8.768924      7.686962      3.912513
  H     -10.227256      9.115498      5.365301
  H      -9.472744      9.730493      7.660444
  H      -5.828788      7.492134      7.036015
  H      -6.435952      2.112318      4.682959
  H      -7.934219      4.389514      8.124047
  H      -9.303374      6.309437      8.959381
  H     -11.432483      6.906475      7.813137
  H     -10.827402      3.645515      5.037305
  N      -3.976336      2.453277      3.031557
  H      -4.324315      1.649738      2.499627
  H      -4.072554      3.331352      2.520694
74
Coordinates from ORCA-job orca E -13784.282767685512
  N      -1.722266      1.215665      5.302395
  Mo     -3.424571      2.347742      4.886293
  N      -4.996104      2.088010      6.182126
  C      -4.768783      2.227360      7.625717
  C      -3.280084      2.144489      7.925677
  N      -2.533962      3.007050      6.977821
  C      -1.066678      2.768950      6.986929
  C      -0.720559      1.433292      6.333273
  C      -2.793820      4.457621      7.203194
  C      -2.723559      5.179631      5.869346
  N      -3.594869      4.456841      4.943980
  H       0.298048      1.480808      5.915843
  H      -0.745754      0.607084      7.060514
  H      -0.618091      3.581856      6.400783
  H      -0.668398      2.833874      8.013846
  H      -3.056445      6.221316      5.979629
  H      -1.696900      5.185142      5.469890
  H      -3.805263      4.572023      7.609921
  H      -2.077849      4.859220      7.939865
  H      -5.302139      1.430406      8.167828
  H      -5.208561      3.175162      7.977290
  H      -2.926504      1.112989      7.785949
  H      -3.076217      2.436845      8.971427
  C      -2.128299      0.024443      4.872134
  N      -3.360215      0.136281      4.377022
  C      -4.042565     -0.810961      3.633379
  O      -4.920715     -0.468624      2.840830
  C      -3.703533     -2.259173      3.827751
  C      -3.746934     -3.111694      2.715988
  C      -3.464291     -4.467274      2.865916
  C      -3.158904     -4.996191      4.123628
  C      -3.142572     -4.141005      5.224681
  Br     -2.755103     -4.848749      6.955862
  C      -3.404524     -2.779212      5.095622
  C      -4.756257      5.037683      4.602497
  N      -5.188699      6.193216      5.058315
  C      -6.369606      6.641344      4.480703
  O      -6.744560      6.369532      3.332808
  C      -7.205960      7.520013      5.366636
  C      -8.442995      7.978933      4.893377
  C      -9.255560      8.768198      5.703238
  C      -8.851072      9.110808      6.996661
  C      -7.622302      8.639789      7.455953
  Br     -7.074736      9.061474      9.243741
  C      -6.792306      7.853721      6.664462
  C      -6.264849      2.268156      5.756277
  N      -7.226878      2.653258      6.554132
  C      -8.487480      2.777679      5.976481
  O      -8.924582      2.055924      5.075214
  C      -9.305289      3.897696      6.549637
  C      -8.881550      4.637760      7.662752
  C      -9.654572      5.696011      8.137005
  C     -10.849389      6.039821      7.501804
  C     -11.254252      5.299356      6.390363
  Br    -12.872103      5.791759      5.494058
  C     -10.508005      4.231127      5.909126
  H      -1.514903     -0.887184      4.903977
  H      -4.006304     -2.695279      1.742452
  H      -3.484909     -5.129425      1.999105
  H      -2.945103     -6.057631      4.246605
  H      -3.413551     -2.137096      5.975851
  H      -5.393368      4.454341      3.921616
  H      -8.751912      7.695157      3.887356
  H     -10.222414      9.116290      5.335837
  H      -9.484802      9.722351      7.638651
  H      -5.834648      7.489116      7.031572
  H      -6.429673      2.126968      4.677975
  H      -7.940711      4.372549      8.142673
  H      -9.320793      6.275473      8.999547
  H     -11.450225      6.876942      7.856276
  H     -10.823851      3.654566      5.040180
  N      -3.968897      2.459531      3.028012
  H      -4.317140      1.657402      2.494356
  H      -4.060256      3.338326      2.517400
74
Coordinates from ORCA-job orca E -13784.282681608409
  N      -1.708148      1.218593      5.291163
  Mo     -3.404782      2.358239      4.873824
  N      -4.978119      2.108025      6.169374
  C      -4.751290      2.234874      7.613779
  C      -3.263344      2.146103      7.912989
  N      -2.516420      3.010927      6.967552
  C      -1.049326      2.770040      6.976359
  C      -0.707166      1.432211      6.323795
  C      -2.775888      4.461942      7.197349
  C      -2.706987      5.189146      5.866041
  N      -3.574275      4.468373      4.934827
  H       0.311902      1.476299      5.906157
  H      -0.735178      0.606462      7.051833
  H      -0.598786      3.581833      6.390037
  H      -0.650900      2.833584      8.003421
  H      -3.043580      6.229246      5.980222
  H      -1.679741      5.200478      5.468548
  H      -3.785937      4.575232      7.607533
  H      -2.057713      4.860974      7.933307
  H      -5.288986      1.436731      8.149388
  H      -5.186680      3.182538      7.971045
  H      -2.911659      1.114514      7.768620
  H      -3.059104      2.433379      8.960064
  C      -2.122867      0.028325      4.864954
  N      -3.353150      0.148290      4.365317
  C      -4.039661     -0.798285      3.624778
  O      -4.910176     -0.454830      2.824585
  C      -3.715570     -2.247785      3.834002
  C      -3.738139     -3.105886      2.725967
  C      -3.474600     -4.463587      2.890227
  C      -3.212089     -4.989001      4.158378
  C      -3.215329     -4.127787      5.254841
  Br     -2.889571     -4.831085      6.999583
  C      -3.455834     -2.763652      5.111546
  C      -4.734736      5.047309      4.587897
  N      -5.176612      6.197266      5.049359
  C      -6.349892      6.648035      4.458223
  O      -6.699631      6.398769      3.296907
  C      -7.218083      7.488344      5.350966
  C      -8.450724      7.944012      4.862991
  C      -9.294796      8.693661      5.678446
  C      -8.926271      8.998295      6.992262
  C      -7.701490      8.530986      7.465683
  Br     -7.203777      8.898825      9.279983
  C      -6.840254      7.784533      6.669051
  C      -6.244001      2.307108      5.742987
  N      -7.205120      2.685872      6.544762
  C      -8.465625      2.818197      5.971301
  O      -8.907645      2.104573      5.066486
  C      -9.281664      3.933588      6.557976
  C      -8.862412      4.651731      7.687415
  C      -9.635861      5.702613      8.177413
  C     -10.826046      6.061600      7.541664
  C     -11.224683      5.344747      6.412286
  Br    -12.834301      5.861272      5.513946
  C     -10.478700      4.283476      5.915581
  H      -1.520646     -0.890095      4.908505
  H      -3.966440     -2.692301      1.743846
  H      -3.478931     -5.130492      2.026858
  H      -3.016574     -6.052418      4.292748
  H      -3.482216     -2.116595      5.987862
  H      -5.364614      4.466354      3.898255
  H      -8.730518      7.688882      3.840494
  H     -10.258402      9.038837      5.300012
  H      -9.584890      9.578187      7.638728
  H      -5.886577      7.420863      7.047297
  H      -6.407015      2.181528      4.662476
  H      -7.925664      4.374251      8.168680
  H      -9.306129      6.264767      9.053376
  H     -11.427813      6.892276      7.909484
  H     -10.790599      3.725357      5.033500
  N      -3.949930      2.472506      3.015990
  H      -4.298817      1.673189      2.479178
  H      -4.026255      3.352501      2.504745
74
Coordinates from ORCA-job orca E -13784.282781880316
  N      -1.715827      1.218504      5.291417
  Mo     -3.415383      2.354571      4.876029
  N      -4.986906      2.099992      6.172983
  C      -4.759085      2.231748      7.616972
  C      -3.270528      2.146766      7.915444
  N      -2.524802      3.010631      6.967852
  C      -1.057544      2.771403      6.975412
  C      -0.714153      1.434306      6.322712
  C      -2.783981      4.461561      7.195618
  C      -2.715680      5.185932      5.862812
  N      -3.585974      4.464357      4.935490
  H       0.304247      1.479991      5.904088
  H      -0.740021      0.608670      7.050694
  H      -0.608655      3.583634      6.388536
  H      -0.658034      2.835733      8.001951
  H      -3.050953      6.226654      5.975183
  H      -1.689114      5.194849      5.463419
  H      -3.794228      4.575876      7.605160
  H      -2.066232      4.861877      7.931301
  H      -5.293651      1.433021      8.155014
  H      -5.197517      3.178704      7.972612
  H      -2.917024      1.115519      7.773300
  H      -3.065840      2.436697      8.961682
  C      -2.128103      0.027477      4.865781
  N      -3.359312      0.144014      4.368696
  C      -4.045112     -0.804586      3.630244
  O      -4.922124     -0.464198      2.835740
  C      -3.711953     -2.252560      3.835268
  C      -3.749664     -3.112069      2.728652
  C      -3.475737     -4.468140      2.889903
  C      -3.186107     -4.990288      4.153843
  C      -3.174248     -4.127793      5.249244
  Br     -2.808517     -4.826329      6.988400
  C      -3.426184     -2.765314      5.108755
  C      -4.747312      5.044768      4.593856
  N      -5.181739      6.198008      5.054011
  C      -6.361031      6.649071      4.475621
  O      -6.730199      6.388042      3.323185
  C      -7.205431      7.513103      5.368517
  C      -8.443993      7.969444      4.896454
  C      -9.265524      8.742062      5.713472
  C      -8.867940      9.070466      7.012832
  C      -7.637359      8.602661      7.470568
  Br     -7.099695      9.003506      9.266365
  C      -6.798862      7.832670      6.672360
  C      -6.254822      2.286210      5.746922
  N      -7.218897      2.660241      6.547426
  C      -8.479922      2.781963      5.971671
  O      -8.909407      2.072540      5.057410
  C      -9.301277      3.899251      6.547025
  C      -8.892580      4.621563      7.677471
  C      -9.669970      5.674970      8.155523
  C     -10.853207      6.032778      7.506365
  C     -11.242129      5.310802      6.377048
  Br    -12.842636      5.824272      5.461070
  C     -10.492371      4.246666      5.892385
  H      -1.522992     -0.889294      4.908481
  H      -3.998063     -2.701018      1.750150
  H      -3.492086     -5.136094      2.027461
  H      -2.980950     -6.052241      4.285811
  H      -3.438344     -2.116796      5.984344
  H      -5.382930      4.463148      3.910226
  H      -8.746549      7.696678      3.885327
  H     -10.233841      9.087483      5.347526
  H      -9.508598      9.668770      7.660436
  H      -5.840323      7.469417      7.038566
  H      -6.417795      2.155091      4.667109
  H      -7.960496      4.345855      8.168510
  H      -9.348238      6.240349      9.031919
  H     -11.457147      6.866289      7.864087
  H     -10.796417      3.684306      5.010049
  N      -3.962654      2.466731      3.018607
  H      -4.310995      1.665975      2.483483
  H      -4.044777      3.345956      2.507171
74
Coordinates from ORCA-job orca E -13784.282754095047
  N      -1.721237      1.215446      5.298339
  Mo     -3.420279      2.350605      4.878386
  N      -4.995390      2.094263      6.170515
  C      -4.771545      2.231307      7.614845
  C      -3.283400      2.147552      7.917953
  N      -2.534296      3.009394      6.971327
  C      -1.067460      2.769715      6.982846
  C      -0.721888      1.432898      6.331480
  C      -2.792952      4.459983      7.195708
  C      -2.719574      5.181558      5.861814
  N      -3.589439      4.459907      4.934944
  H       0.297784      1.478531      5.916493
  H      -0.750206      0.607329      7.059403
  H      -0.617343      3.581274      6.395862
  H      -0.670245      2.835838      8.010093
  H      -3.052506      6.223352      5.971288
  H      -1.692048      5.186385      5.464463
  H      -3.805494      4.575595      7.599550
  H      -2.079004      4.861366      7.934465
  H      -5.305637      1.433130      8.154531
  H      -5.212732      3.178066      7.967528
  H      -2.929981      1.115917      7.779224
  H      -3.080992      2.439929      8.963940
  C      -2.131587      0.024333      4.872972
  N      -3.361155      0.138725      4.373208
  C      -4.045194     -0.810619      3.634024
  O      -4.923217     -0.470809      2.840323
  C      -3.706259     -2.257924      3.834035
  C      -3.754403     -3.117035      2.727487
  C      -3.472372     -4.471936      2.884894
  C      -3.162209     -4.993105      4.144862
  C      -3.140739     -4.131166      5.240535
  Br     -2.744583     -4.827833      6.974394
  C      -3.402476     -2.769993      5.104027
  C      -4.749993      5.042330      4.592762
  N      -5.181945      6.196700      5.051400
  C      -6.363106      6.647203      4.476626
  O      -6.736606      6.383268      3.326675
  C      -7.202140      7.516606      5.369131
  C      -8.442504      7.972411      4.901495
  C      -9.258666      8.749805      5.719250
  C      -8.854729      9.083781      7.015112
  C      -7.622334      8.616417      7.468452
  Br     -7.075510      9.025241      9.259703
  C      -6.788930      7.842219      6.669186
  C      -6.262837      2.275478      5.741506
  N      -7.226867      2.660847      6.536735
  C      -8.484010      2.794270      5.952907
  O      -8.922950      2.074149      5.051095
  C      -9.305476      3.904819      6.538942
  C      -8.889159      4.626324      7.666921
  C      -9.663622      5.678912      8.151325
  C     -10.852002      6.036053      7.511078
  C     -11.249845      5.313509      6.385603
  Br    -12.857719      5.824890      5.482316
  C     -10.502729      4.250449      5.894623
  H      -1.524895     -0.891452      4.918359
  H      -4.017272     -2.706629      1.752155
  H      -3.496802     -5.139459      2.022279
  H      -2.948425     -6.053896      4.273578
  H      -3.405215     -2.121574      5.979733
  H      -5.386648      4.460590      3.910227
  H      -8.751307      7.695424      3.893621
  H     -10.228283      9.094670      5.356182
  H      -9.491583      9.685325      7.663367
  H      -5.828732      7.480224      7.032268
  H      -6.423773      2.141556      4.661609
  H      -7.952452      4.352079      8.149729
  H      -9.335574      6.243833      9.025392
  H     -11.452716      6.870100      7.872472
  H     -10.812767      3.688024      5.014385
  N      -3.961803      2.461310      3.019310
  H      -4.310786      1.659327      2.485926
  H      -4.050677      3.339760      2.507830
74
Coordinates from ORCA-job orca E -13784.282802229773
  N      -1.716095      1.218553      5.292999
  Mo     -3.415576      2.353712      4.876026
  N      -4.988602      2.097316      6.170745
  C      -4.762428      2.229413      7.615050
  C      -3.274102      2.145805      7.915200
  N      -2.527856      3.010285      6.968331
  C      -1.060538      2.772173      6.977506
  C      -0.715312      1.435716      6.324740
  C      -2.788356      4.460567      7.195833
  C      -2.718218      5.184531      5.862998
  N      -3.587834      4.462969      4.935366
  H       0.303382      1.482448      5.907075
  H      -0.741038      0.609853      7.052485
  H      -0.611740      3.585012      6.391359
  H      -0.662168      2.836621      8.004455
  H      -3.053368      6.225410      5.974334
  H      -1.691177      5.192510      5.464657
  H      -3.800061      4.574270      7.602237
  H      -2.073475      4.861502      7.933942
  H      -5.296024      1.429568      8.152568
  H      -5.203074      3.175285      7.970864
  H      -2.919307      1.114955      7.773819
  H      -3.070163      2.436409      8.961371
  C      -2.127689      0.027558      4.867783
  N      -3.358300      0.143146      4.369586
  C      -4.043114     -0.806069      3.630841
  O      -4.918608     -0.465713      2.834624
  C      -3.709361     -2.254064      3.835224
  C      -3.750169     -3.113929      2.728949
  C      -3.475545     -4.469909      2.889984
  C      -3.181503     -4.991501      4.153380
  C      -3.167322     -4.128869      5.248578
  Br     -2.795187     -4.826428      6.987063
  C      -3.420892     -2.766583      5.108418
  C      -4.748540      5.044219      4.592191
  N      -5.183059      6.197264      5.052134
  C      -6.360651      6.649863      4.471823
  O      -6.726204      6.392163      3.317740
  C      -7.206849      7.513149      5.363701
  C      -8.442965      7.972822      4.888633
  C      -9.266127      8.744640      5.704737
  C      -8.873289      9.068588      7.006598
  C      -7.645159      8.597213      7.467386
  Br     -7.114034      8.991710      9.266713
  C      -6.804818      7.828694      6.669904
  C      -6.256301      2.282266      5.743962
  N      -7.220355      2.658518      6.543470
  C      -8.479527      2.788872      5.964478
  O      -8.913284      2.080203      5.051505
  C      -9.298861      3.903194      6.547853
  C      -8.887504      4.618228      7.681881
  C      -9.661533      5.671389      8.165798
  C     -10.844139      6.035955      7.519083
  C     -11.236185      5.320651      6.386821
  Br    -12.835577      5.843170      5.474335
  C     -10.489722      4.256997      5.896197
  H      -1.522528     -0.889145      4.912891
  H      -4.001328     -2.703293      1.750819
  H      -3.494232     -5.138008      2.027691
  H      -2.975075     -6.053313      4.285021
  H      -3.431088     -2.117867      5.983806
  H      -5.382562      4.463201      3.906594
  H      -8.742656      7.703457      3.875813
  H     -10.232476      9.092525      5.335942
  H      -9.515538      9.665743      7.653635
  H      -5.848090      7.463342      7.038740
  H      -6.418463      2.153817      4.663631
  H      -7.955641      4.337760      8.170556
  H      -9.337584      6.231074      9.044868
  H     -11.444809      6.869950      7.880828
  H     -10.795739      3.699753      5.011295
  N      -3.961794      2.465789      3.018250
  H      -4.310789      1.664770      2.483782
  H      -4.047554      3.345028      2.507532
74
Coordinates from ORCA-job orca E -13784.282805793573
  N      -1.714072      1.219692      5.290278
  Mo     -3.413015      2.355834      4.873037
  N      -4.986691      2.099701      6.167171
  C      -4.761037      2.229049      7.611780
  C      -3.272773      2.145489      7.912179
  N      -2.526512      3.010810      6.966078
  C      -1.059169      2.772803      6.975542
  C      -0.713751      1.436465      6.322602
  C      -2.787359      4.460883      7.194567
  C      -2.716586      5.186067      5.862412
  N      -3.585198      4.465215      4.933267
  H       0.305081      1.483315      5.905310
  H      -0.739738      0.610411      7.050123
  H      -0.610301      3.585764      6.389627
  H      -0.660975      2.837034      8.002583
  H      -3.052183      6.226729      5.974558
  H      -1.689247      5.194874      5.464857
  H      -3.799252      4.574068      7.600618
  H      -2.072889      4.861309      7.933355
  H      -5.294547      1.428075      8.147695
  H      -5.202132      3.174135      7.969113
  H      -2.917693      1.114830      7.770127
  H      -3.069035      2.435352      8.958597
  C      -2.127368      0.028738      4.866701
  N      -3.357179      0.145652      4.366731
  C      -4.042878     -0.803921      3.629261
  O      -4.918843     -0.463932      2.833452
  C      -3.711672     -2.252027      3.836953
  C      -3.752468     -3.114169      2.732497
  C      -3.480225     -4.470238      2.896816
  C      -3.188646     -4.989556      4.161700
  C      -3.174224     -4.124560      5.255020
  Br     -2.805231     -4.818881      6.995441
  C      -3.425317     -2.762157      5.111573
  C      -4.745243      5.047155      4.588945
  N      -5.180211      6.199754      5.049484
  C      -6.356490      6.653723      4.467655
  O      -6.719987      6.397432      3.312597
  C      -7.206582      7.511805      5.360865
  C      -8.443142      7.969641      4.885133
  C      -9.269961      8.736346      5.702370
  C      -8.880325      9.056957      7.006033
  C      -7.651696      8.587503      7.467403
  Br     -7.125215      8.976764      9.269241
  C      -6.807788      7.824000      6.668884
  C      -6.254123      2.285824      5.740298
  N      -7.218700      2.659342      6.540523
  C      -8.477311      2.792025      5.960974
  O      -8.909833      2.088377      5.043549
  C      -9.297034      3.903803      6.548592
  C      -8.889847      4.609157      7.690147
  C      -9.663895      5.660429      8.178148
  C     -10.842038      6.033074      7.527903
  C     -11.229801      5.327495      6.388090
  Br    -12.822226      5.862060      5.470424
  C     -10.483598      4.265499      5.893445
  H      -1.525068     -0.889591      4.916619
  H      -4.001792     -2.705318      1.753172
  H      -3.498954     -5.140190      2.035968
  H      -2.984159     -6.051422      4.295876
  H      -3.435369     -2.111441      5.985500
  H      -5.378483      4.466890      3.901994
  H      -8.740238      7.702876      3.870847
  H     -10.236704      9.082633      5.333087
  H      -9.525484      9.649966      7.653992
  H      -5.850759      7.459984      7.038268
  H      -6.415860      2.160140      4.659601
  H      -7.961307      4.322568      8.181578
  H      -9.343254      6.212484      9.063282
  H     -11.442413      6.865945      7.892735
  H     -10.786307      3.715842      5.002683
  N      -3.958770      2.468540      3.015116
  H      -4.307531      1.667935      2.479897
  H      -4.042824      3.348016      2.504486
74
Coordinates from ORCA-job orca E -13784.282812986359
  N      -1.709988      1.222774      5.283692
  Mo     -3.409663      2.358264      4.866009
  N      -4.984227      2.100119      6.159034
  C      -4.759288      2.222808      7.604363
  C      -3.270982      2.142277      7.904745
  N      -2.526750      3.011110      6.959948
  C      -1.058822      2.776363      6.970054
  C      -0.710408      1.441112      6.316385
  C      -2.791266      4.460072      7.190945
  C      -2.720394      5.187979      5.860271
  N      -3.586308      4.467374      4.928264
  H       0.308211      1.490628      5.898872
  H      -0.734235      0.614587      7.043469
  H      -0.611344      3.590901      6.385326
  H      -0.661336      2.840173      7.997415
  H      -3.058495      6.227686      5.973917
  H      -1.692565      5.199904      5.464055
  H      -3.804085      4.570169      7.595567
  H      -2.079207      4.860619      7.931999
  H      -5.290686      1.417761      8.136259
  H      -5.203507      3.164849      7.965850
  H      -2.912797      1.112909      7.761268
  H      -3.067575      2.431211      8.951474
  C      -2.125671      0.031293      4.864539
  N      -3.354187      0.149334      4.361300
  C      -4.040924     -0.802473      3.627568
  O      -4.915670     -0.464551      2.829614
  C      -3.712581     -2.250284      3.841898
  C      -3.752751     -3.117081      2.741132
  C      -3.483888     -4.473030      2.912007
  C      -3.196256     -4.987391      4.179835
  C      -3.182019     -4.117682      5.269346
  Br     -2.818057     -4.804931      7.013646
  C      -3.429784     -2.755347      5.119335
  C      -4.745684      5.049590      4.581814
  N      -5.183345      6.199970      5.044929
  C      -6.357412      6.656116      4.460741
  O      -6.712046      6.411377      3.300425
  C      -7.213050      7.507155      5.355457
  C      -8.446808      7.968541      4.875909
  C      -9.279358      8.727784      5.694334
  C      -8.898304      9.037169      7.003246
  C      -7.672399      8.564282      7.468271
  Br     -7.158761      8.936225      9.277591
  C      -6.822853      7.808298      6.668727
  C      -6.251313      2.288528      5.732736
  N      -7.216737      2.655343      6.535243
  C      -8.473220      2.798406      5.953552
  O      -8.904684      2.109649      5.024465
  C      -9.289685      3.907115      6.551587
  C      -8.891823      4.584848      7.712951
  C      -9.660961      5.635493      8.209986
  C     -10.823891      6.035823      7.548851
  C     -11.202088      5.357783      6.389367
  Br    -12.770758      5.933230      5.455667
  C     -10.461626      4.295975      5.885764
  H      -1.529233     -0.890174      4.925833
  H      -3.999056     -2.712206      1.759414
  H      -3.502404     -5.146666      2.054045
  H      -2.994565     -6.049154      4.319005
  H      -3.440454     -2.100765      5.990371
  H      -5.376376      4.470105      3.891869
  H      -8.737396      7.710287      3.857522
  H     -10.244108      9.076304      5.321971
  H      -9.548117      9.623834      7.652305
  H      -5.868169      7.441442      7.041359
  H      -6.412395      2.171636      4.650944
  H      -7.974551      4.277318      8.212788
  H      -9.347507      6.165999      9.110839
  H     -11.419247      6.869340      7.920334
  H     -10.756616      3.767832      4.979578
  N      -3.956256      2.471301      3.008170
  H      -4.304047      1.671082      2.471803
  H      -4.038637      3.351152      2.497862
74
Coordinates from ORCA-job orca E -13784.282817983136
  N      -1.708171      1.225249      5.281050
  Mo     -3.409686      2.358136      4.862765
  N      -4.984648      2.096378      6.154806
  C      -4.760114      2.216419      7.600550
  C      -3.271703      2.139797      7.901038
  N      -2.529462      3.011170      6.956613
  C      -1.060905      2.780054      6.967890
  C      -0.708667      1.446332      6.313060
  C      -2.797637      4.459123      7.188637
  C      -2.726788      5.187824      5.858502
  N      -3.591792      4.466515      4.926050
  H       0.309421      1.499407      5.894716
  H      -0.729126      0.619287      7.039666
  H      -0.614780      3.596627      6.385016
  H      -0.664817      2.843247      7.995820
  H      -3.066151      6.227113      5.972140
  H      -1.698856      5.200885      5.462541
  H      -3.811607      4.566631      7.591221
  H      -2.088353      4.860609      7.931819
  H      -5.288979      1.408416      8.130554
  H      -5.207766      3.156091      7.963985
  H      -2.910187      1.111627      7.757518
  H      -3.068641      2.429314      8.947653
  C      -2.123190      0.033194      4.863848
  N      -3.351696      0.149964      4.360097
  C      -4.038111     -0.803687      3.628311
  O      -4.909646     -0.467158      2.826256
  C      -3.710109     -2.251256      3.845320
  C      -3.750464     -3.119846      2.745951
  C      -3.482685     -4.475731      2.919148
  C      -3.195637     -4.988215      4.187937
  C      -3.181662     -4.116935      5.276124
  Br     -2.818879     -4.801435      7.021841
  C      -3.428924     -2.754738      5.123870
  C      -4.750934      5.049056      4.578997
  N      -5.188385      6.199339      5.042183
  C      -6.360885      6.657909      4.457135
  O      -6.715746      6.412345      3.297184
  C      -7.217892      7.506780      5.352634
  C      -8.450464      7.970325      4.872223
  C      -9.283677      8.728739      5.690761
  C      -8.904797      9.034631      7.001112
  C      -7.680172      8.559277      7.467091
  Br     -7.169693      8.926156      9.278513
  C      -6.829794      7.804610      6.667335
  C      -6.251652      2.284896      5.728794
  N      -7.217809      2.648213      6.532129
  C      -8.472065      2.800593      5.947268
  O      -8.903418      2.121716      5.010979
  C      -9.285375      3.907773      6.552425
  C      -8.893958      4.565540      7.727331
  C      -9.658506      5.616730      8.230244
  C     -10.809610      6.038003      7.561463
  C     -11.181326      5.379704      6.388681
  Br    -12.731839      5.985508      5.444004
  C     -10.446083      4.317106      5.879165
  H      -1.527701     -0.888609      4.929279
  H      -3.995971     -2.716485      1.763367
  H      -3.501466     -5.150585      2.062153
  H      -2.994607     -6.049888      4.328754
  H      -3.440571     -2.099107      5.994052
  H      -5.380413      4.469931      3.887649
  H      -8.739770      7.714716      3.852814
  H     -10.247436      9.078881      5.317377
  H      -9.555158      9.620428      7.650380
  H      -5.875997      7.436374      7.040898
  H      -6.412302      2.173206      4.646436
  H      -7.985507      4.242099      8.233094
  H      -9.350126      6.131597      9.141648
  H     -11.400298      6.872856      7.937175
  H     -10.735708      3.804092      4.962540
  N      -3.957906      2.470835      3.005120
  H      -4.305266      1.670399      2.468881
  H      -4.042747      3.350772      2.495448
74
Coordinates from ORCA-job orca E -13784.282824197406
  N      -1.706217      1.228229      5.277186
  Mo     -3.411196      2.356907      4.859430
  N      -4.986408      2.088628      6.149971
  C      -4.762367      2.205777      7.596161
  C      -3.273731      2.133715      7.896930
  N      -2.533969      3.009012      6.954098
  C      -1.064639      2.782811      6.966473
  C      -0.707030      1.451816      6.308857
  C      -2.807076      4.455591      7.188215
  C      -2.736645      5.186410      5.859302
  N      -3.599872      4.464411      4.925515
  H       0.310558      1.510043      5.890042
  H      -0.723498      0.623274      7.033876
  H      -0.620602      3.602357      6.386192
  H      -0.670159      2.844991      7.995063
  H      -3.078009      6.224889      5.974046
  H      -1.708543      5.201826      5.463823
  H      -3.822229      4.559155      7.588963
  H      -2.100596      4.858033      7.933544
  H      -5.288293      1.394516      8.124153
  H      -5.213699      3.142843      7.961773
  H      -2.908600      1.107005      7.752252
  H      -3.071671      2.422701      8.943876
  C      -2.118804      0.035397      4.860422
  N      -3.347374      0.149658      4.356326
  C      -4.032582     -0.805752      3.625679
  O      -4.906020     -0.471344      2.824768
  C      -3.705385     -2.252829      3.847033
  C      -3.749199     -3.125146      2.750729
  C      -3.481428     -4.480543      2.927766
  C      -3.190747     -4.988891      4.197458
  C      -3.173652     -4.113995      5.282676
  Br     -2.805917     -4.792602      7.029746
  C      -3.421186     -2.752277      5.126544
  C      -4.759757      5.045831      4.578734
  N      -5.198431      6.195256      5.042611
  C      -6.371313      6.653601      4.458250
  O      -6.726951      6.407783      3.298610
  C      -7.226181      7.505203      5.353151
  C      -8.456533      7.973488      4.871771
  C      -9.287141      8.735773      5.689330
  C      -8.908164      9.040427      6.999922
  C      -7.685873      8.560122      7.466958
  Br     -7.175168      8.926015      9.278547
  C      -6.837822      7.802047      6.668003
  C      -6.253303      2.278107      5.724204
  N      -7.219681      2.640128      6.528036
  C      -8.471532      2.802663      5.939861
  O      -8.903611      2.132514      4.997675
  C      -9.280480      3.909710      6.550818
  C      -8.894610      4.548613      7.737883
  C      -9.653633      5.601311      8.246016
  C     -10.792905      6.043217      7.570313
  C     -11.158807      5.403844      6.385387
  Br    -12.690862      6.039774      5.430695
  C     -10.429681      4.339610      5.870590
  H      -1.522092     -0.885495      4.927605
  H      -3.997124     -2.724960      1.767416
  H      -3.502879     -5.158169      2.073018
  H      -2.989396     -6.050136      4.341222
  H      -3.430537     -2.093914      5.994678
  H      -5.387957      4.466526      3.886308
  H      -8.746417      7.718576      3.852363
  H     -10.249177      9.089544      5.315022
  H      -9.556561      9.629146      7.648496
  H      -5.885739      7.430321      7.042414
  H      -6.413630      2.170704      4.641319
  H      -7.994907      4.209384      8.248919
  H      -9.349610      6.101730      9.166894
  H     -11.378304      6.880011      7.949785
  H     -10.714571      3.841203      4.944519
  N      -3.960296      2.470461      3.002014
  H      -4.305434      1.669515      2.465019
  H      -4.049591      3.350771      2.493763
74
Coordinates from ORCA-job orca E -13784.282826415798
  N      -1.702262      1.235241      5.265252
  Mo     -3.418021      2.351309      4.848973
  N      -4.993870      2.064888      6.135366
  C      -4.770815      2.170863      7.582874
  C      -3.281516      2.112010      7.884033
  N      -2.549812      2.999900      6.946571
  C      -1.078135      2.788910      6.962098
  C      -0.704251      1.466140      6.296234
  C      -2.838330      4.442380      7.187506
  C      -2.769759      5.180549      5.862696
  N      -3.626100      4.456433      4.923371
  H       0.311574      1.540218      5.875794
  H      -0.708287      0.633280      7.016467
  H      -0.640665      3.617271      6.389488
  H      -0.688392      2.848093      7.992622
  H      -3.118357      6.216063      5.981601
  H      -1.741030      5.204879      5.469318
  H      -3.856335      4.533420      7.584107
  H      -2.139242      4.847535      7.938324
  H      -5.288447      1.349675      8.103694
  H      -5.232181      3.100073      7.955976
  H      -2.905714      1.089851      7.734579
  H      -3.082708      2.397998      8.932418
  C      -2.108323      0.039643      4.851108
  N      -3.336832      0.146898      4.345285
  C      -4.019131     -0.814700      3.620216
  O      -4.894767     -0.488046      2.818479
  C      -3.689047     -2.259323      3.852629
  C      -3.736181     -3.140963      2.763890
  C      -3.464230     -4.494205      2.950872
  C      -3.165550     -4.991344      4.223195
  C      -3.145260     -4.107315      5.300932
  Br     -2.766476     -4.770113      7.051780
  C      -3.397208     -2.747616      5.134709
  C      -4.788110      5.033385      4.575787
  N      -5.232379      6.179855      5.041242
  C      -6.406280      6.635716      4.456989
  O      -6.763252      6.386613      3.298381
  C      -7.256792      7.495339      5.348321
  C      -8.480446      7.975713      4.861942
  C      -9.305477      8.748666      5.675052
  C      -8.927963      9.051216      6.986509
  C      -7.712668      8.558434      7.458758
  Br     -7.204365      8.922495      9.271356
  C      -6.869700      7.790386      6.663978
  C      -6.259537      2.263484      5.710308
  N      -7.225720      2.621944      6.516364
  C      -8.469182      2.820141      5.919424
  O      -8.903915      2.182831      4.956147
  C      -9.261911      3.926843      6.551313
  C      -8.898211      4.496526      7.779842
  C      -9.637787      5.553000      8.308532
  C     -10.732368      6.069161      7.612040
  C     -11.074681      5.499577      6.385338
  Br    -12.537401      6.243555      5.401094
  C     -10.367484      4.430848      5.849787
  H      -1.509323     -0.879273      4.924972
  H      -3.989791     -2.749495      1.778491
  H      -3.488423     -5.178837      2.101789
  H      -2.960374     -6.050803      4.374665
  H      -3.403926     -2.082410      5.997671
  H      -5.411769      4.452955      3.880081
  H      -8.770190      7.721462      3.842345
  H     -10.262643      9.111209      5.296882
  H      -9.572176      9.648052      7.631815
  H      -5.923016      7.409218      7.042405
  H      -6.418758      2.171342      4.625825
  H      -8.031427      4.100573      8.306749
  H      -9.351576      6.000157      9.261973
  H     -11.299685      6.910938      8.007297
  H     -10.633836      3.986414      4.891364
  N      -3.969485      2.466906      2.992166
  H      -4.307968      1.664820      2.452596
  H      -4.067795      3.348017      2.486979
74
Coordinates from ORCA-job orca E -13784.282840380218
  N      -1.706178      1.231801      5.269119
  Mo     -3.420868      2.349865      4.855216
  N      -4.995044      2.066450      6.144159
  C      -4.770181      2.175937      7.590987
  C      -3.280700      2.113059      7.890637
  N      -2.547719      2.998446      6.952251
  C      -1.076632      2.783903      6.965422
  C      -0.706948      1.459919      6.299704
  C      -2.832382      4.442024      7.192355
  C      -2.764676      5.179132      5.866859
  N      -3.622912      4.455833      4.928826
  H       0.308949      1.530979      5.878909
  H      -0.713245      0.627208      7.020059
  H      -0.638187      3.610582      6.391105
  H      -0.684855      2.843243      7.995167
  H      -3.111535      6.215243      5.985741
  H      -1.736345      5.201780      5.472416
  H      -3.848941      4.535801      7.591810
  H      -2.129825      4.846334      7.940398
  H      -5.289929      1.357928      8.114644
  H      -5.227692      3.107826      7.962108
  H      -2.908423      1.089647      7.740693
  H      -3.080730      2.398243      8.939043
  C      -2.112168      0.036738      4.852280
  N      -3.341642      0.144378      4.349102
  C      -4.024486     -0.815269      3.622156
  O      -4.901136     -0.486924      2.822228
  C      -3.690312     -2.259986      3.847805
  C      -3.734844     -3.136842      2.755082
  C      -3.458746     -4.490063      2.935885
  C      -3.158777     -4.992082      4.205910
  C      -3.140838     -4.112722      5.287581
  Br     -2.760265     -4.782565      7.035257
  C      -3.396376     -2.752987      5.127488
  C      -4.784537      5.033415      4.581529
  N      -5.226895      6.181385      5.045678
  C      -6.399889      6.638069      4.459707
  O      -6.757228      6.386935      3.301555
  C      -7.248216      7.502881      5.348083
  C      -8.468166      7.988985      4.857984
  C      -9.291249      8.766779      5.668410
  C      -8.915566      9.068309      6.980625
  C      -7.704036      8.569862      7.456598
  Br     -7.198431      8.932767      9.269998
  C      -6.862898      7.796997      6.664404
  C      -6.261313      2.264534      5.719944
  N      -7.225663      2.627368      6.526050
  C      -8.473625      2.811322      5.934552
  O      -8.910995      2.157642      4.983484
  C      -9.269220      3.921932      6.555802
  C      -8.891566      4.523286      7.764920
  C      -9.636289      5.580821      8.284212
  C     -10.751229      6.065697      7.597601
  C     -11.107880      5.464358      6.390154
  Br    -12.603503      6.160902      5.420707
  C     -10.394396      4.395089      5.864119
  H      -1.509653     -0.880450      4.918642
  H      -3.989863     -2.741546      1.771612
  H      -3.480740     -5.171074      2.083831
  H      -2.950536     -6.051575      4.352752
  H      -3.404093     -2.091429      5.993275
  H      -5.409895      4.453506      3.886965
  H      -8.756267      7.735402      3.837758
  H     -10.245483      9.134191      5.287560
  H      -9.558480      9.668871      7.623801
  H      -5.919164      7.411048      7.045362
  H      -6.422651      2.164362      4.636495
  H      -8.009450      4.151367      8.283899
  H      -9.339419      6.052659      9.222468
  H     -11.324530      6.906716      7.985989
  H     -10.672405      3.925990      4.920871
  N      -3.972457      2.465899      2.998751
  H      -4.312226      1.663966      2.459741
  H      -4.068761      3.346775      2.492734
74
Coordinates from ORCA-job orca E -13784.282854164603
  N      -1.705604      1.234754      5.264116
  Mo     -3.425939      2.346306      4.853649
  N      -4.998962      2.053716      6.142174
  C      -4.773115      2.157292      7.589314
  C      -3.283114      2.099820      7.887591
  N      -2.554791      2.992158      6.952149
  C      -1.082648      2.784885      6.964865
  C      -0.706093      1.465336      6.293852
  C      -2.846620      4.433664      7.196683
  C      -2.781324      5.175114      5.873495
  N      -3.636070      4.451368      4.932504
  H       0.308561      1.544221      5.871455
  H      -0.705953      0.630033      7.011220
  H      -0.648068      3.616043      6.394152
  H      -0.691737      2.842064      7.995052
  H      -3.132243      6.209528      5.995155
  H      -1.752863      5.202845      5.479746
  H      -3.863802      4.521298      7.595850
  H      -2.146349      4.838963      7.946332
  H      -5.288832      1.334643      8.109700
  H      -5.234374      3.085540      7.964850
  H      -2.906202      1.078736      7.733329
  H      -3.083899      2.381701      8.937042
  C      -2.107576      0.038551      4.846600
  N      -3.337839      0.142079      4.344598
  C      -4.018822     -0.819911      3.619060
  O      -4.896521     -0.494552      2.819116
  C      -3.681425     -2.263577      3.846986
  C      -3.723626     -3.142288      2.755630
  C      -3.444547     -4.494597      2.938610
  C      -3.144131     -4.994043      4.209533
  C      -3.128799     -4.112987      5.289867
  Br     -2.748161     -4.779413      7.038817
  C      -3.387206     -2.754070      5.127556
  C      -4.797856      5.027198      4.582960
  N      -5.242667      6.174439      5.046865
  C      -6.413447      6.631709      4.456744
  O      -6.768928      6.377630      3.298607
  C      -7.261478      7.502086      5.340070
  C      -8.472831      8.000520      4.841068
  C      -9.294947      8.784790      5.646236
  C      -8.927273      9.079817      6.962182
  C      -7.724517      8.568853      7.447102
  Br     -7.231071      8.921990      9.265739
  C      -6.884109      7.790007      6.660060
  C      -6.264923      2.257694      5.719413
  N      -7.227681      2.619727      6.527696
  C      -8.474004      2.816059      5.936291
  O      -8.914979      2.173139      4.979743
  C      -9.260412      3.929586      6.563822
  C      -8.885252      4.510962      7.783437
  C      -9.620014      5.572312      8.309072
  C     -10.721487      6.081414      7.618294
  C     -11.075547      5.499771      6.400473
  Br    -12.552571      6.228399      5.426340
  C     -10.372671      4.426670      5.868043
  H      -1.501095     -0.876163      4.910902
  H      -3.979066     -2.748998      1.771472
  H      -3.464545     -5.176968      2.087595
  H      -2.933681     -6.052846      4.358142
  H      -3.396922     -2.091333      5.992401
  H      -5.420529      4.447393      3.885969
  H      -8.755072      7.751446      3.818102
  H     -10.242542      9.161893      5.258420
  H      -9.569817      9.684973      7.601412
  H      -5.947206      7.394308      7.047801
  H      -6.427044      2.163708      4.635548
  H      -8.012750      4.120881      8.305307
  H      -9.325598      6.028722      9.255689
  H     -11.286552      6.925592      8.011841
  H     -10.648693      3.972896      4.916737
  N      -3.979824      2.464169      2.998024
  H      -4.316349      1.661828      2.457631
  H      -4.078802      3.345379      2.493127
74
Coordinates from ORCA-job orca E -13784.282643010267
  N      -1.704157      1.252260      5.237603
  Mo     -3.455177      2.326676      4.845196
  N      -5.021066      1.984163      6.131062
  C      -4.789321      2.057325      7.579315
  C      -3.296891      2.029553      7.870619
  N      -2.594549      2.958777      6.951178
  C      -1.117230      2.791499      6.962026
  C      -0.703331      1.497109      6.262560
  C      -2.925443      4.388257      7.219124
  C      -2.874460      5.152387      5.908306
  N      -3.710660      4.425821      4.952318
  H       0.303518      1.618923      5.831719
  H      -0.667408      0.648831      6.963598
  H      -0.704170      3.646548      6.411334
  H      -0.731078      2.836822      7.994541
  H      -3.247486      6.177166      6.044615
  H      -1.845951      5.207675      5.517793
  H      -3.945319      4.442385      7.616762
  H      -2.237469      4.799176      7.977037
  H      -5.283027      1.210668      8.082362
  H      -5.270387      2.965720      7.977593
  H      -2.894899      1.021749      7.693549
  H      -3.101672      2.293872      8.925419
  C      -2.082768      0.049929      4.815516
  N      -3.317329      0.129920      4.320413
  C      -3.987006     -0.844821      3.601672
  O      -4.869535     -0.535771      2.800875
  C      -3.632626     -2.282672      3.842545
  C      -3.660141     -3.171112      2.758414
  C      -3.365675     -4.518416      2.953438
  C      -3.065942     -5.004326      4.229680
  C      -3.067167     -4.114545      5.302971
  Br     -2.691119     -4.763172      7.059467
  C      -3.340364     -2.760127      5.128421
  C      -4.874477      4.990503      4.592231
  N      -5.333677      6.133015      5.055538
  C      -6.494909      6.590688      4.446035
  O      -6.844959      6.317061      3.290409
  C      -7.338804      7.491519      5.303178
  C      -8.503684      8.051798      4.760739
  C      -9.317662      8.870956      5.539174
  C      -8.990484      9.135764      6.872069
  C      -7.835255      8.562022      7.400648
  Br     -7.404180      8.868847      9.243215
  C      -7.001605      7.750735      6.639915
  C      -6.284878      2.220669      5.716458
  N      -7.238708      2.580851      6.535449
  C      -8.474128      2.844194      5.944878
  O      -8.933542      2.258666      4.961542
  C      -9.207548      3.976124      6.602055
  C      -8.850930      4.453531      7.871329
  C      -9.528719      5.536826      8.427728
  C     -10.548672      6.173848      7.718265
  C     -10.883653      5.694557      6.451411
  Br    -12.249069      6.591849      5.456699
  C     -10.241532      4.599740      5.887723
  H      -1.452929     -0.849695      4.866024
  H      -3.915509     -2.788348      1.770140
  H      -3.373084     -5.207807      2.107894
  H      -2.844326     -6.059369      4.388091
  H      -3.363177     -2.091526      5.988356
  H      -5.482901      4.410307      3.883484
  H      -8.756581      7.823312      3.725391
  H     -10.229491      9.296442      5.117500
  H      -9.628869      9.765746      7.491182
  H      -6.101705      7.305994      7.060666
  H      -6.450789      2.158816      4.630986
  H      -8.036478      3.967462      8.406153
  H      -9.251710      5.913136      9.413936
  H     -11.066898      7.035635      8.137145
  H     -10.502889      4.225584      4.898307
  N      -4.021916      2.453652      2.994294
  H      -4.340182      1.649127      2.446389
  H      -4.135632      3.336389      2.495355
74
Coordinates from ORCA-job orca E -13784.282848282441
  N      -1.714449      1.235355      5.253028
  Mo     -3.441018      2.338211      4.848731
  N      -5.012168      2.034819      6.137967
  C      -4.785178      2.131796      7.585187
  C      -3.294402      2.080808      7.880764
  N      -2.571970      2.981320      6.948796
  C      -1.098765      2.782435      6.959100
  C      -0.714553      1.468499      6.281958
  C      -2.871156      4.419614      7.198796
  C      -2.809717      5.166626      5.878732
  N      -3.660149      4.443060      4.934064
  H       0.298522      1.556485      5.857788
  H      -0.706800      0.630205      6.995693
  H      -0.669810      3.618627      6.391652
  H      -0.706597      2.837013      7.988985
  H      -3.166352      6.198524      6.004395
  H      -1.780890      5.201666      5.486009
  H      -3.888383      4.500402      7.599804
  H      -2.172241      4.825884      7.949182
  H      -5.295332      1.303565      8.102339
  H      -5.251330      3.055434      7.966145
  H      -2.911976      1.062734      7.720431
  H      -3.094559      2.358253      8.931277
  C      -2.111220      0.037847      4.834636
  N      -3.342191      0.135042      4.335013
  C      -4.016930     -0.833445      3.612658
  O      -4.898242     -0.518669      2.812561
  C      -3.664554     -2.272079      3.845453
  C      -3.695509     -3.156503      2.758702
  C      -3.402753     -4.504819      2.950054
  C      -3.099785     -4.993761      4.224655
  C      -3.095159     -4.106661      5.300130
  Br     -2.710598     -4.758960      7.053629
  C      -3.367099     -2.751341      5.129447
  C      -4.819354      5.023077      4.583003
  N      -5.260059      6.171500      5.048806
  C      -6.425608      6.639772      4.458133
  O      -6.781387      6.390922      3.298741
  C      -7.265168      7.519800      5.340034
  C      -8.461954      8.046171      4.834567
  C      -9.275863      8.840112      5.638827
  C      -8.914529      9.116825      6.960501
  C      -7.726726      8.577727      7.451555
  Br     -7.244147      8.904420      9.278030
  C      -6.894519      7.789339      6.665769
  C      -6.278184      2.242548      5.717217
  N      -7.239565      2.603834      6.526983
  C      -8.485509      2.807304      5.938458
  O      -8.934341      2.164453      4.985094
  C      -9.261198      3.926723      6.568675
  C      -8.879523      4.502016      7.789133
  C      -9.600123      5.572243      8.315129
  C     -10.694067      6.096994      7.623878
  C     -11.056850      5.519481      6.406804
  Br    -12.526810      6.264096      5.433720
  C     -10.367839      4.437313      5.873852
  H      -1.499011     -0.873755      4.894877
  H      -3.953319     -2.771769      1.771707
  H      -3.413963     -5.192232      2.102950
  H      -2.878854     -6.049570      4.379584
  H      -3.384439     -2.082609      5.990013
  H      -5.443096      4.446715      3.884110
  H      -8.739314      7.811188      3.806926
  H     -10.211328      9.240395      5.245681
  H      -9.550825      9.729410      7.598920
  H      -5.969059      7.372147      7.058367
  H      -6.440853      2.154038      4.632917
  H      -8.011973      4.101193      8.311341
  H      -9.299526      6.024197      9.261706
  H     -11.246560      6.949683      8.016450
  H     -10.649347      3.987725      4.922176
  N      -3.997731      2.455944      2.993887
  H      -4.330015      1.652550      2.452152
  H      -4.097597      3.336967      2.488592
74
Coordinates from ORCA-job orca E -13784.282872642705
  N      -1.702561      1.242522      5.248226
  Mo     -3.432211      2.344887      4.851219
  N      -5.001108      2.038339      6.142330
  C      -4.770568      2.125395      7.589580
  C      -3.279006      2.074033      7.881678
  N      -2.559955      2.980660      6.952882
  C      -1.086285      2.784589      6.959418
  C      -0.701035      1.473526      6.276208
  C      -2.862343      4.418234      7.208765
  C      -2.802916      5.170749      5.891435
  N      -3.650252      4.449509      4.941843
  H       0.310868      1.565582      5.849791
  H      -0.689891      0.632241      6.986461
  H      -0.659961      3.623501      6.393966
  H      -0.692358      2.836482      7.988766
  H      -3.162324      6.201287      6.021116
  H      -1.773956      5.210031      5.499964
  H      -3.878969      4.495450      7.611050
  H      -2.163244      4.823351      7.959658
  H      -5.278939      1.293187      8.101994
  H      -5.236211      3.046151      7.977850
  H      -2.895974      1.057225      7.714405
  H      -3.078324      2.344878      8.933783
  C      -2.101345      0.044858      4.830726
  N      -3.333607      0.142768      4.332847
  C      -4.014010     -0.823910      3.612630
  O      -4.894467     -0.503383      2.814184
  C      -3.671976     -2.266262      3.845206
  C      -3.699014     -3.147183      2.755267
  C      -3.417588     -4.498228      2.944160
  C      -3.131530     -4.994329      4.219606
  C      -3.132690     -4.111454      5.298524
  Br     -2.773758     -4.774069      7.053393
  C      -3.392917     -2.753577      5.130468
  C      -4.807512      5.027053      4.580954
  N      -5.255310      6.174124      5.043298
  C      -6.415832      6.638357      4.438979
  O      -6.760064      6.384859      3.277136
  C      -7.271592      7.510301      5.313547
  C      -8.461387      8.037303      4.792337
  C      -9.290742      8.822281      5.589543
  C      -8.952505      9.088234      6.919582
  C      -7.771308      8.548865      7.426296
  Br     -7.321107      8.859315      9.263781
  C      -6.923765      7.769755      6.647492
  C      -6.266942      2.255640      5.724179
  N      -7.226107      2.613417      6.538037
  C      -8.473503      2.820912      5.953435
  O      -8.920855      2.189177      4.992702
  C      -9.248826      3.937771      6.589204
  C      -8.874276      4.498658      7.818632
  C      -9.597698      5.563632      8.352455
  C     -10.686927      6.097123      7.660425
  C     -11.041727      5.534292      6.433974
  Br    -12.506836      6.288989      5.461919
  C     -10.350023      4.458055      5.892944
  H      -1.491022     -0.867424      4.891501
  H      -3.944169     -2.756741      1.767407
  H      -3.424766     -5.182498      2.094477
  H      -2.920279     -6.052257      4.372931
  H      -3.415865     -2.089205      5.993567
  H      -5.424554      4.450042      3.876929
  H      -8.720771      7.809891      3.758337
  H     -10.221174      9.223034      5.184175
  H      -9.601581      9.692965      7.552561
  H      -6.003790      7.351424      7.051711
  H      -6.431516      2.174046      4.639734
  H      -8.011175      4.090114      8.341831
  H      -9.304809      6.003705      9.307264
  H     -11.243317      6.943929      8.060908
  H     -10.627014      4.019360      4.934823
  N      -3.993277      2.467143      2.998338
  H      -4.325025      1.665069      2.455064
  H      -4.094071      3.349120      2.495220
74
Coordinates from ORCA-job orca E -13784.282887048574
  N      -1.707554      1.241457      5.248552
  Mo     -3.440347      2.338704      4.851220
  N      -5.009639      2.026332      6.140568
  C      -4.780004      2.113822      7.588002
  C      -3.288506      2.066146      7.881098
  N      -2.570840      2.975062      6.953457
  C      -1.096676      2.782946      6.962009
  C      -0.706488      1.474739      6.276320
  C      -2.876699      4.411584      7.209960
  C      -2.818004      5.164870      5.893153
  N      -3.664959      4.442281      4.944086
  H       0.304891      1.571518      5.849772
  H      -0.691721      0.632258      6.985060
  H      -0.671649      3.624520      6.399625
  H      -0.704815      2.833327      7.992208
  H      -3.178890      6.194794      6.023217
  H      -1.789252      5.205767      5.501234
  H      -3.893995      4.486075      7.611283
  H      -2.179439      4.817782      7.961963
  H      -5.286484      1.280234      8.100106
  H      -5.248322      3.033349      7.976013
  H      -2.902649      1.050434      7.713678
  H      -3.088991      2.337251      8.933355
  C      -2.101559      0.043147      4.828851
  N      -3.334441      0.137016      4.332250
  C      -4.011393     -0.831912      3.611986
  O      -4.893629     -0.515305      2.813873
  C      -3.661803     -2.272299      3.843893
  C      -3.695469     -3.155465      2.755968
  C      -3.406182     -4.504851      2.944872
  C      -3.104458     -4.996868      4.218339
  C      -3.097597     -4.111520      5.295223
  Br     -2.715569     -4.768255      7.047464
  C      -3.365777     -2.755226      5.126979
  C      -4.823924      5.018597      4.586740
  N      -5.270817      6.165981      5.049215
  C      -6.434351      6.628479      4.449523
  O      -6.785500      6.370309      3.290751
  C      -7.280745      7.511159      5.322446
  C      -8.469356      8.042637      4.803232
  C      -9.288976      8.839759      5.598411
  C      -8.941911      9.113953      6.924471
  C      -7.762005      8.569986      7.429343
  Br     -7.298258      8.894912      9.260957
  C      -6.924168      7.778511      6.652525
  C      -6.275100      2.244347      5.721830
  N      -7.234160      2.604541      6.534719
  C      -8.479254      2.819772      5.947585
  O      -8.930141      2.189237      4.987723
  C      -9.247847      3.941249      6.583033
  C      -8.871127      4.498098      7.813615
  C      -9.586994      5.568354      8.346859
  C     -10.669974      6.111713      7.652764
  C     -11.026619      5.553186      6.424932
  Br    -12.482256      6.321746      5.449564
  C     -10.343041      4.471342      5.884693
  H      -1.485341     -0.865638      4.884538
  H      -3.952489     -2.768271      1.769827
  H      -3.419223     -5.190919      2.096713
  H      -2.886476     -6.053456      4.371605
  H      -3.381301     -2.088685      5.988755
  H      -5.442438      4.440576      3.884768
  H      -8.735779      7.809067      3.772381
  H     -10.218297      9.244337      5.194526
  H      -9.582966      9.728954      7.555738
  H      -6.004899      7.357179      7.055145
  H      -6.439021      2.163380      4.637232
  H      -8.012224      4.082361      8.338207
  H      -9.292093      6.005736      9.302159
  H     -11.219489      6.963392      8.052225
  H     -10.621102      4.035956      4.925363
  N      -4.000737      2.460788      2.998003
  H      -4.330931      1.658033      2.454584
  H      -4.103211      3.342500      2.494691
74
Coordinates from ORCA-job orca E -13784.282890950692
  N      -1.707291      1.243938      5.244902
  Mo     -3.443655      2.336797      4.849899
  N      -5.012214      2.019012      6.138944
  C      -4.782084      2.103719      7.586433
  C      -3.290314      2.059187      7.878826
  N      -2.575196      2.971733      6.952816
  C      -1.100473      2.783888      6.961371
  C      -0.705974      1.478770      6.272063
  C      -2.885048      4.406982      7.211636
  C      -2.827955      5.162555      5.896096
  N      -3.673332      4.439584      4.945962
  H       0.304478      1.580681      5.844534
  H      -0.686935      0.634624      6.978712
  H      -0.677675      3.628323      6.401648
  H      -0.709289      2.832543      7.991906
  H      -3.191269      6.191436      6.027781
  H      -1.799339      5.206455      5.504162
  H      -3.902648      4.478012      7.612861
  H      -2.189082      4.813805      7.964483
  H      -5.286108      1.267596      8.096866
  H      -5.252602      3.021173      7.976684
  H      -2.901845      1.044842      7.709140
  H      -3.091159      2.328621      8.931577
  C      -2.098721      0.044842      4.824999
  N      -3.332230      0.135776      4.329663
  C      -4.008233     -0.834873      3.610888
  O      -4.891238     -0.520392      2.812810
  C      -3.656724     -2.274452      3.844538
  C      -3.692155     -3.159466      2.758180
  C      -3.401298     -4.508282      2.948626
  C      -3.096289     -4.997990      4.222202
  C      -3.087796     -4.110856      5.297615
  Br     -2.701723     -4.764452      7.050140
  C      -3.357513     -2.755093      5.127738
  C      -4.832929      5.014784      4.589151
  N      -5.280206      6.162018      5.051907
  C      -6.444701      6.623837      4.453331
  O      -6.798993      6.362368      3.296229
  C      -7.287585      7.511172      5.325025
  C      -8.474090      8.046740      4.805184
  C      -9.290093      8.848740      5.599178
  C      -8.941540      9.123735      6.924664
  C      -7.763883      8.575552      7.430256
  Br     -7.298669      8.901061      9.261381
  C      -6.929602      7.779228      6.654588
  C      -6.277505      2.239226      5.720764
  N      -7.236093      2.599301      6.534151
  C      -8.480174      2.819021      5.946287
  O      -8.932483      2.191193      4.985379
  C      -9.244458      3.943312      6.581708
  C      -8.869279      4.494131      7.815447
  C      -9.580379      5.567548      8.348667
  C     -10.656540      6.120234      7.651357
  C     -11.011468      5.567738      6.420306
  Br    -12.456727      6.349575      5.440163
  C     -10.333024      4.482658      5.880120
  H      -1.479391     -0.862019      4.878523
  H      -3.951705     -2.774060      1.771996
  H      -3.415685     -5.195738      2.101614
  H      -2.877178     -6.054164      4.376735
  H      -3.371941     -2.087255      5.988589
  H      -5.451167      4.436598      3.887117
  H      -8.741833      7.812436      3.774844
  H     -10.217834      9.256403      5.194895
  H      -9.579952      9.742336      7.555101
  H      -6.012155      7.354423      7.057724
  H      -6.441573      2.160377      4.636047
  H      -8.015128      4.071486      8.342316
  H      -9.286845      6.000471      9.306389
  H     -11.201981      6.974495      8.050796
  H     -10.609567      4.052122      4.918166
  N      -4.005342      2.459433      2.997124
  H      -4.333570      1.656223      2.453125
  H      -4.109253      3.341092      2.493981
74
Coordinates from ORCA-job orca E -13784.282891885485
  N      -1.706756      1.246283      5.240652
  Mo     -3.445840      2.336094      4.848856
  N      -5.013456      2.014212      6.138159
  C      -4.782627      2.096152      7.585628
  C      -3.290559      2.053449      7.876974
  N      -2.577506      2.969012      6.952386
  C      -1.102409      2.784153      6.960122
  C      -0.705060      1.481638      6.267375
  C      -2.890052      4.403229      7.213620
  C      -2.834409      5.161102      5.899356
  N      -3.678603      4.438377      4.947984
  H       0.304597      1.587523      5.838950
  H      -0.682729      0.635884      6.971996
  H      -0.681528      3.630884      6.402456
  H      -0.711076      2.831058      7.990680
  H      -3.199609      6.189077      6.032814
  H      -1.805864      5.207554      5.507509
  H      -3.907683      4.471726      7.615227
  H      -2.194682      4.810139      7.966979
  H      -5.284797      1.257986      8.094562
  H      -5.254471      3.011942      7.978199
  H      -2.900449      1.040129      7.704858
  H      -3.091205      2.320962      8.930179
  C      -2.096882      0.046678      4.820840
  N      -3.330889      0.135671      4.326786
  C      -4.006548     -0.836330      3.609557
  O      -4.890464     -0.523505      2.811848
  C      -3.653889     -2.275261      3.844989
  C      -3.689431     -3.161833      2.759926
  C      -3.397761     -4.510217      2.952170
  C      -3.092001     -4.997955      4.226342
  C      -3.083643     -4.109310      5.300516
  Br     -2.696948     -4.760278      7.053890
  C      -3.354127     -2.753936      5.128792
  C      -4.838322      5.013252      4.591068
  N      -5.285861      6.160317      5.054246
  C      -6.450740      6.622095      4.456308
  O      -6.807205      6.358522      3.300333
  C      -7.291300      7.512246      5.327414
  C      -8.476930      8.049922      4.807723
  C      -9.290510      8.854828      5.601287
  C      -8.940525      9.130473      6.926254
  C      -7.763986      8.579874      7.431818
  Br     -7.297498      8.905298      9.262637
  C      -6.931995      7.780850      6.656503
  C      -6.278776      2.235605      5.720651
  N      -7.237086      2.595288      6.534456
  C      -8.480845      2.816547      5.946511
  O      -8.934058      2.188929      4.985867
  C      -9.242658      3.943221      6.580614
  C      -8.867991      4.492736      7.815084
  C      -9.576166      5.568832      8.346704
  C     -10.648782      6.125501      7.647078
  C     -11.003162      5.574300      6.415306
  Br    -12.442817      6.361982      5.431565
  C     -10.327801      4.486478      5.876753
  H      -1.475802     -0.859114      4.873027
  H      -3.949605     -2.777968      1.773299
  H      -3.412121     -5.198894      2.106148
  H      -2.872377     -6.053813      4.382315
  H      -3.368860     -2.084912      5.988743
  H      -5.456152      4.435392      3.888418
  H      -8.745875      7.815039      3.777832
  H     -10.217538      9.264190      5.197151
  H      -9.577186      9.751158      7.556420
  H      -6.015375      7.354177      7.059556
  H      -6.442990      2.158410      4.635827
  H      -8.016300      4.067225      8.343633
  H      -9.283108      6.000754      9.305027
  H     -11.191755      6.981896      8.045225
  H     -10.603831      4.057092      4.914146
  N      -4.009209      2.459494      2.996674
  H      -4.335952      1.656076      2.452088
  H      -4.115036      3.341289      2.494143
74
Coordinates from ORCA-job orca E -13784.282893307516
  N      -1.706220      1.248524      5.236150
  Mo     -3.447658      2.335849      4.848184
  N      -5.014338      2.010293      6.137811
  C      -4.782835      2.089310      7.585247
  C      -3.290478      2.047691      7.875512
  N      -2.579145      2.966107      6.952443
  C      -1.103769      2.783600      6.959109
  C      -0.704160      1.483708      6.262638
  C      -2.893710      4.399399      7.216285
  C      -2.839372      5.159755      5.903401
  N      -3.682618      4.437687      4.950647
  H       0.304788      1.593221      5.833457
  H      -0.678983      0.636156      6.964995
  H      -0.684564      3.632547      6.403579
  H      -0.712028      2.828385      7.989610
  H      -3.206163      6.186897      6.038810
  H      -1.810880      5.208542      5.511682
  H      -3.911258      4.465798      7.618441
  H      -2.198668      4.806030      7.970112
  H      -5.283547      1.249314      8.092634
  H      -5.255540      3.003613      7.980260
  H      -2.899231      1.035245      7.700742
  H      -3.090684      2.312993      8.929195
  C      -2.095566      0.048588      4.816337
  N      -3.330076      0.136040      4.323696
  C      -4.005638     -0.837188      3.608007
  O      -4.890480     -0.525799      2.810782
  C      -3.651967     -2.275568      3.845055
  C      -3.687322     -3.163611      2.761202
  C      -3.394908     -4.511581      2.955252
  C      -3.088718     -4.997405      4.230068
  C      -3.080688     -4.107322      5.303054
  Br     -2.693552     -4.755733      7.057284
  C      -3.351866     -2.752316      5.129501
  C      -4.842188      5.012649      4.593361
  N      -5.289902      6.159536      5.056938
  C      -6.455031      6.621286      4.459501
  O      -6.813478      6.355815      3.304560
  C      -7.293520      7.513876      5.330114
  C      -8.479132      8.052240      4.811096
  C      -9.290496      8.859737      5.604319
  C      -8.938452      9.137115      6.928383
  C      -7.762143      8.585530      7.433398
  Br     -7.293261      8.912623      9.263337
  C      -6.932211      7.784175      6.658320
  C      -6.279725      2.232604      5.720940
  N      -7.237900      2.591782      6.535060
  C      -8.481669      2.813282      5.947355
  O      -8.935829      2.184218      4.988075
  C      -9.241772      3.942341      6.579263
  C      -8.866310      4.493939      7.812566
  C      -9.572583      5.572508      8.341657
  C     -10.644212      6.129452      7.640698
  C     -10.999369      5.576190      6.410101
  Br    -12.437277      6.364410      5.424176
  C     -10.325894      4.485929      5.874079
  H      -1.473203     -0.856428      4.867237
  H      -3.947869     -2.781264      1.774081
  H      -3.409028     -5.201435      2.110186
  H      -2.868572     -6.052949      4.387455
  H      -3.366882     -2.082080      5.988495
  H      -5.459651      4.435227      3.890031
  H      -8.749795      7.815912      3.781986
  H     -10.217443      9.269776      5.200682
  H      -9.573427      9.759790      7.558290
  H      -6.015634      7.356909      7.060841
  H      -6.444040      2.156849      4.636018
  H      -8.015351      4.068261      8.342161
  H      -9.278930      6.005936      9.299140
  H     -11.185674      6.987719      8.036819
  H     -10.602584      4.054988      4.912367
  N      -4.012618      2.460329      2.996577
  H      -4.338355      1.656952      2.451350
  H      -4.120197      3.342372      2.494833
74
Coordinates from ORCA-job orca E -13784.282894363827
  N      -1.705437      1.251423      5.230348
  Mo     -3.449822      2.335728      4.847872
  N      -5.015486      2.005273      6.137597
  C      -4.783300      2.080084      7.585028
  C      -3.290611      2.039394      7.874080
  N      -2.581208      2.961656      6.953360
  C      -1.105514      2.781903      6.958792
  C      -0.703063      1.485771      6.256849
  C      -2.898112      4.393741      7.220963
  C      -2.845173      5.157724      5.910120
  N      -3.687233      4.436901      4.955288
  H       0.305047      1.600111      5.826956
  H      -0.674410      0.635512      6.955784
  H      -0.688218      3.633945      6.406615
  H      -0.713387      2.823265      7.989296
  H      -3.213844      6.183808      6.048321
  H      -1.816722      5.209459      5.518677
  H      -3.915581      4.457516      7.623699
  H      -2.203547      4.799648      7.975639
  H      -5.282463      1.237758      8.090116
  H      -5.256862      2.992485      7.983418
  H      -2.898154      1.028048      7.695539
  H      -3.090230      2.301429      8.928470
  C      -2.093957      0.051214      4.810219
  N      -3.329160      0.136845      4.319523
  C      -4.004749     -0.837869      3.605742
  O      -4.890707     -0.528084      2.809187
  C      -3.649828     -2.275656      3.844546
  C      -3.685671     -3.165543      2.762234
  C      -3.392265     -4.513010      2.958359
  C      -3.084657     -4.996434      4.233755
  C      -3.076179     -4.104540      5.305221
  Br     -2.687084     -4.749723      7.060207
  C      -3.348288     -2.749984      5.129573
  C      -4.846406      5.012175      4.597260
  N      -5.294362      6.158885      5.061102
  C      -6.459802      6.620240      4.464030
  O      -6.820767      6.351865      3.310531
  C      -7.295714      7.516272      5.333588
  C      -8.482311      8.053562      4.815756
  C      -9.290926      8.864683      5.608092
  C      -8.935292      9.146645      6.930239
  C      -7.758178      8.595831      7.434232
  Br     -7.284494      8.928835      9.261927
  C      -6.930824      7.791125      6.659895
  C      -6.280907      2.228970      5.721453
  N      -7.238971      2.587439      6.535916
  C      -8.482891      2.809002      5.948696
  O      -8.938509      2.177264      4.991867
  C      -9.240950      3.941263      6.577319
  C      -8.862861      4.498091      7.807468
  C      -9.567241      5.579685      8.332935
  C     -10.639899      6.134146      7.631548
  C     -10.997654      5.575680      6.404092
  Br    -12.436811      6.360515      5.417248
  C     -10.325903      4.482586      5.871657
  H      -1.470066     -0.852867      4.859290
  H      -3.947340     -2.785117      1.774667
  H      -3.406706     -5.204339      2.114505
  H      -2.863742     -6.051579      4.392744
  H      -3.362808     -2.078176      5.987317
  H      -5.463313      4.435303      3.892989
  H      -8.755971      7.813542      3.788291
  H     -10.218568      9.274048      5.205306
  H      -9.568056      9.772306      7.559414
  H      -6.013416      7.364757      7.061466
  H      -6.445300      2.155128      4.636404
  H      -8.011286      4.074202      8.337507
  H      -9.271489      6.017025      9.288018
  H     -11.180021      6.994566      8.024790
  H     -10.604774      4.047588      4.912412
  N      -4.016344      2.462171      2.996856
  H      -4.340768      1.659087      2.450465
  H      -4.125929      3.344672      2.496341
74
Coordinates from ORCA-job orca E -13784.282894920800
  N      -1.704827      1.252887      5.227825
  Mo     -3.450586      2.335807      4.848038
  N      -5.016113      2.002738      6.137287
  C      -4.783914      2.075112      7.584790
  C      -3.291134      2.034713      7.873602
  N      -2.582398      2.959015      6.954397
  C      -1.106559      2.780511      6.959685
  C      -0.702560      1.486492      6.254673
  C      -2.900426      4.390473      7.224090
  C      -2.847743      5.156533      5.914448
  N      -3.689086      4.436549      4.958308
  H       0.305254      1.603339      5.824758
  H      -0.672397      0.634661      6.951629
  H      -0.689898      3.634280      6.409725
  H      -0.714651      2.819691      7.990360
  H      -3.217229      6.182122      6.054137
  H      -1.819247      5.209655      5.523321
  H      -3.917995      4.452919      7.626753
  H      -2.206348      4.795777      7.979542
  H      -5.282570      1.231606      8.088424
  H      -5.257863      2.986540      7.984950
  H      -2.898115      1.023925      7.693071
  H      -3.090645      2.294930      8.928418
  C      -2.092981      0.052638      4.807315
  N      -3.328466      0.137517      4.317400
  C      -4.004073     -0.837800      3.604320
  O      -4.890247     -0.528544      2.807859
  C      -3.648848     -2.275417      3.843868
  C      -3.685714     -3.166190      2.762323
  C      -3.392089     -4.513493      2.959282
  C      -3.083205     -4.995852      4.234765
  C      -3.073646     -4.103081      5.305483
  Br     -2.682747     -4.746800      7.060599
  C      -3.345952     -2.748676      5.128990
  C      -4.847902      5.012092      4.599685
  N      -5.295992      6.158784      5.063450
  C      -6.461551      6.619713      4.466265
  O      -6.823512      6.349736      3.313450
  C      -7.296417      7.517566      5.334959
  C      -8.484365      8.052578      4.817912
  C      -9.291940      8.865507      5.609442
  C      -8.933906      9.151635      6.930051
  C      -7.755432      8.603057      7.433321
  Br     -7.278218      8.941968      9.259050
  C      -6.929106      7.796556      6.659746
  C      -6.281476      2.227362      5.721352
  N      -7.239525      2.585361      6.535968
  C      -8.483549      2.807196      5.949087
  O      -8.940083      2.174124      4.993610
  C      -9.240576      3.940916      6.576297
  C      -8.859756      4.501604      7.803841
  C      -9.563356      5.584488      8.327799
  C     -10.638169      6.136144      7.627522
  C     -10.998678      5.573778      6.402654
  Br    -12.440974      6.354692      5.417305
  C     -10.327530      4.479614      5.871686
  H      -1.468459     -0.851049      4.855635
  H      -3.948358     -2.786621      1.774687
  H      -3.407348     -5.205513      2.116011
  H      -2.862093     -6.050860      4.394385
  H      -3.359532     -2.076116      5.986144
  H      -5.464434      4.435465      3.894887
  H      -8.759990      7.809317      3.791732
  H     -10.220639      9.273071      5.207224
  H      -9.565754      9.778883      7.558567
  H      -6.010584      7.372030      7.060722
  H      -6.445836      2.154619      4.636222
  H      -8.006708      4.079697      8.333098
  H      -9.265338      6.024835      9.280800
  H     -11.177857      6.997382      8.019572
  H     -10.608555      4.041600      4.914445
  N      -4.017044      2.463661      2.997038
  H      -4.340724      1.660917      2.449740
  H      -4.127160      3.346502      2.497231
74
Coordinates from ORCA-job orca E -13784.282895211658
  N      -1.703993      1.253978      5.226529
  Mo     -3.450611      2.336049      4.848173
  N      -5.016525      2.001010      6.136447
  C      -4.784694      2.071353      7.584098
  C      -3.291943      2.031158      7.873194
  N      -2.583387      2.957001      6.955374
  C      -1.107438      2.779350      6.961219
  C      -0.702107      1.486937      6.253940
  C      -2.902319      4.387986      7.226657
  C      -2.849257      5.155684      5.917998
  N      -3.689841      4.436417      4.960623
  H       0.305625      1.605612      5.824330
  H      -0.671085      0.633915      6.949404
  H      -0.690881      3.634471      6.413307
  H      -0.716272      2.816686      7.992246
  H      -3.219224      6.180961      6.058714
  H      -1.820619      5.209695      5.527372
  H      -3.920166      4.449406      7.628750
  H      -2.208948      4.792689      7.983072
  H      -5.283214      1.226963      8.086383
  H      -5.258996      2.982046      7.985513
  H      -2.898439      1.020792      7.691298
  H      -3.091713      2.290026      8.928385
  C      -2.091895      0.053751      4.805635
  N      -3.327439      0.138300      4.315884
  C      -4.003034     -0.837247      3.602984
  O      -4.888836     -0.528080      2.806130
  C      -3.648212     -2.274874      3.843221
  C      -3.686416     -3.166328      2.762280
  C      -3.393238     -4.513640      2.959816
  C      -3.083413     -4.995350      4.235303
  C      -3.072439     -4.101895      5.305437
  Br     -2.680257     -4.744684      7.060599
  C      -3.344286     -2.747488      5.128346
  C      -4.848259      5.012206      4.601299
  N      -5.296525      6.158902      5.064938
  C      -6.462081      6.619445      4.467357
  O      -6.824294      6.348477      3.314859
  C      -7.296646      7.518320      5.335295
  C      -8.486263      8.050250      4.818937
  C      -9.293636      8.864091      5.609720
  C      -8.933625      9.154401      6.928877
  C      -7.753382      8.608995      7.431469
  Br     -7.273099      8.954014      9.255273
  C      -6.927337      7.801444      6.658656
  C      -6.281750      2.226603      5.720477
  N      -7.239813      2.584102      6.535223
  C      -8.483866      2.806649      5.948616
  O      -8.941066      2.173318      4.993674
  C      -9.240156      3.941000      6.575582
  C      -8.856405      4.504511      7.800910
  C      -9.559469      5.587909      8.324632
  C     -10.636871      6.136999      7.626385
  C     -11.000379      5.571725      6.403716
  Br    -12.446555      6.349073      5.421276
  C     -10.329573      4.477306      5.872920
  H      -1.467109     -0.849764      4.853864
  H      -3.949764     -2.787264      1.774639
  H      -3.409589     -5.206162      2.116981
  H      -2.862636     -6.050361      4.395367
  H      -3.356764     -2.074404      5.985100
  H      -5.464364      4.435777      3.895975
  H      -8.763424      7.803847      3.793919
  H     -10.223705      9.269069      5.208035
  H      -9.565202      9.782506      7.556808
  H      -6.007489      7.379348      7.059159
  H      -6.445971      2.154922      4.635258
  H      -8.001559      4.084347      8.328646
  H      -9.259010      6.030562      9.275790
  H     -11.176374      6.998417      8.018291
  H     -10.612807      4.037088      4.917338
  N      -4.016047      2.465246      2.996866
  H      -4.338921      1.662873      2.448574
  H      -4.126146      3.348437      2.497665
74
Coordinates from ORCA-job orca E -13784.282895202612
  N      -1.703376      1.254447      5.226374
  Mo     -3.450277      2.336250      4.848073
  N      -5.016716      2.000313      6.135481
  C      -4.785281      2.069651      7.583269
  C      -3.292610      2.029644      7.872800
  N      -2.583962      2.956195      6.955743
  C      -1.107953      2.778952      6.962322
  C      -0.701849      1.487210      6.254184
  C      -2.903432      4.386956      7.227707
  C      -2.849789      5.155389      5.919518
  N      -3.689814      4.436456      4.961390
  H       0.305914      1.606672      5.824868
  H      -0.670555      0.633733      6.949082
  H      -0.691236      3.634684      6.415497
  H      -0.717544      2.815456      7.993661
  H      -3.219929      6.180553      6.060577
  H      -1.820991      5.209724      5.529358
  H      -3.921566      4.447856      7.629147
  H      -2.210641      4.791341      7.984819
  H      -5.283826      1.224829      8.084791
  H      -5.259869      2.979980      7.985172
  H      -2.898766      1.019491      7.690441
  H      -3.092783      2.287973      8.928197
  C      -2.091149      0.054231      4.805319
  N      -3.326572      0.138792      4.315273
  C      -4.002100     -0.836695      3.602193
  O      -4.887342     -0.527399      2.804786
  C      -3.647929     -2.274380      3.842966
  C      -3.686852     -3.166189      2.762332
  C      -3.394316     -4.513583      2.960214
  C      -3.084402     -4.995057      4.235763
  C      -3.072692     -4.101244      5.305598
  Br     -2.680437     -4.743665      7.060875
  C      -3.343900     -2.746765      5.128144
  C      -4.847986      5.012386      4.601580
  N      -5.296395      6.159053      5.065231
  C      -6.461844      6.619524      4.467296
  O      -6.823769      6.348454      3.314736
  C      -7.296626      7.518472      5.334954
  C      -8.487281      8.048428      4.818951
  C      -9.294955      8.862256      5.609439
  C      -8.934091      9.154685      6.927888
  C      -7.752732      8.611350      7.430104
  Br     -7.271101      8.959462      9.252965
  C      -6.926480      7.803662      6.657634
  C      -6.281823      2.226493      5.719382
  N      -7.239890      2.583693      6.534219
  C      -8.483907      2.806932      5.947759
  O      -8.941363      2.174169      4.992582
  C      -9.239856      3.941189      6.575344
  C      -8.854306      4.505506      7.799734
  C      -9.556956      5.588889      8.324070
  C     -10.635854      6.137010      7.627421
  C     -11.001245      5.570849      6.405696
  Br    -12.449684      6.346899      5.425569
  C     -10.330743      4.476589      5.874251
  H      -1.466384     -0.849283      4.853952
  H      -3.950255     -2.787280      1.774647
  H      -3.411253     -5.206352      2.117592
  H      -2.864137     -6.050129      4.396111
  H      -3.355874     -2.073454      5.984736
  H      -5.463773      4.436143      3.895833
  H      -8.765013      7.800522      3.794451
  H     -10.225906      9.265504      5.208062
  H      -9.565847      9.782818      7.555615
  H      -6.005844      7.383086      7.057930
  H      -6.445885      2.155488      4.634092
  H      -7.998387      4.085955      8.326212
  H      -9.255015      6.032305      9.274396
  H     -11.175165      6.998316      8.019831
  H     -10.615248      4.035758      4.919327
  N      -4.014605      2.466164      2.996428
  H      -4.336944      1.663998      2.447533
  H      -4.124479      3.349561      2.497540
74
Coordinates from ORCA-job orca E -13784.282895383943
  N      -1.702995      1.254623      5.226462
  Mo     -3.449964      2.336388      4.847801
  N      -5.016787      2.000106      6.134667
  C      -4.785584      2.068979      7.582542
  C      -3.292975      2.029136      7.872369
  N      -2.584238      2.956004      6.955685
  C      -1.108191      2.778987      6.962773
  C      -0.701665      1.487453      6.254434
  C      -2.904040      4.386665      7.227890
  C      -2.849962      5.155379      5.919892
  N      -3.689594      4.436577      4.961313
  H       0.306105      1.607241      5.825234
  H      -0.670230      0.633885      6.949214
  H      -0.691363      3.634944      6.416392
  H      -0.718280      2.815246      7.994305
  H      -3.220200      6.180494      6.061014
  H      -1.821030      5.209854      5.530097
  H      -3.922373      4.447305      7.628862
  H      -2.211616      4.790927      7.985401
  H      -5.284119      1.223926      8.083677
  H      -5.260392      2.979111      7.984627
  H      -2.898894      1.019094      7.689904
  H      -3.093475      2.287277      8.927875
  C      -2.090726      0.054387      4.805434
  N      -3.326011      0.139046      4.315058
  C      -4.001503     -0.836334      3.601816
  O      -4.886335     -0.526933      2.803994
  C      -3.647841     -2.274047      3.843015
  C      -3.686811     -3.166055      2.762534
  C      -3.394759     -4.513504      2.960711
  C      -3.085298     -4.994861      4.236417
  C      -3.073552     -4.100852      5.306091
  Br     -2.681957     -4.743090      7.061580
  C      -3.344281     -2.746320      5.128334
  C      -4.847642      5.012580      4.601208
  N      -5.296186      6.159158      5.065004
  C      -6.461520      6.619727      4.466873
  O      -6.823104      6.348910      3.314148
  C      -7.296594      7.518369      5.334561
  C      -8.487709      8.047478      4.818731
  C      -9.295696      8.860984      5.609237
  C      -8.934615      9.154007      6.927490
  C      -7.752773      8.611558      7.429522
  Br     -7.270831      8.960474      9.252137
  C      -6.926263      7.804115      6.657063
  C      -6.281817      2.226623      5.718478
  N      -7.239885      2.583652      6.533384
  C      -8.483853      2.807354      5.947018
  O      -8.941361      2.175262      4.991415
  C      -9.239673      3.941328      6.575315
  C      -8.853395      4.505376      7.799608
  C      -9.555724      5.588623      8.324618
  C     -10.635094      6.136825      7.628779
  C     -11.001280      5.570892      6.407171
  Br    -12.450441      6.347102      5.428220
  C     -10.331050      4.476813      5.875040
  H      -1.466051     -0.849170      4.854540
  H      -3.949866     -2.787197      1.774738
  H      -3.411733     -5.206414      2.118202
  H      -2.865432     -6.049975      4.397013
  H      -3.356282     -2.072900      5.984850
  H      -5.463206      4.436528      3.895116
  H      -8.765509      7.799195      3.794343
  H     -10.227047      9.263459      5.208030
  H      -9.566598      9.781876      7.555258
  H      -6.005298      7.384174      7.057271
  H      -6.445737      2.156067      4.633132
  H      -7.997122      4.085714      8.325415
  H      -9.253220      6.031914      9.274819
  H     -11.174201      6.998021      8.021715
  H     -10.616037      4.036198      4.920161
  N      -4.013636      2.466581      2.995969
  H      -4.335678      1.664477      2.446807
  H      -4.123351      3.350072      2.497210
