74
Coordinates from ORCA-job orca E -13838.340917726378
  N      -2.147667      1.056993      5.586687
  Mo     -3.711266      2.326173      5.095560
  N      -4.639283      1.478547      6.841454
  C      -4.401971      2.299328      8.013617
  C      -2.899719      2.515478      8.116270
  N      -2.432424      3.169508      6.873879
  C      -1.011307      2.837628      6.642438
  C      -0.897486      1.358224      6.227201
  C      -2.614021      4.630836      6.993600
  C      -3.182745      5.177654      5.687494
  N      -4.238395      4.279281      5.253031
  H      -0.054487      1.218223      5.538888
  H      -0.737005      0.701282      7.091623
  H      -0.641475      3.472936      5.832610
  H      -0.421272      3.034660      7.544967
  H      -3.586177      6.186787      5.826357
  H      -2.409397      5.209037      4.907806
  H      -3.339046      4.840072      7.784399
  H      -1.672486      5.127090      7.246233
  H      -4.769238      1.766982      8.898472
  H      -4.950882      3.248650      7.927527
  H      -2.429618      1.534715      8.217642
  H      -2.640494      3.118968      8.991829
  C      -2.478362     -0.004552      4.932698
  N      -3.661200      0.189142      4.344470
  C      -4.352146     -0.703785      3.606034
  O      -5.194050     -0.301119      2.790686
  C      -4.099526     -2.154621      3.806070
  C      -4.155427     -3.020643      2.715782
  C      -3.935312     -4.375083      2.894639
  C      -3.673913     -4.883141      4.157038
  C      -3.646652     -4.016497      5.238101
  Br     -3.304822     -4.693255      6.985180
  C      -3.855896     -2.658242      5.082155
  C      -5.420889      4.801852      5.036623
  N      -5.796108      6.022470      5.334913
  C      -7.014306      6.378216      4.834595
  O      -7.505363      5.857684      3.827587
  C      -7.703709      7.459260      5.574614
  C      -8.816875      8.082629      5.015896
  C      -9.506879      9.048195      5.726612
  C      -9.098761      9.398542      7.003467
  C      -7.987771      8.773410      7.546309
  Br     -7.420764      9.235123      9.300542
  C      -7.282084      7.811507      6.852703
  C      -5.746528      1.660138      6.170653
  N      -6.651644      2.593686      6.492465
  C      -7.706305      2.788798      5.701190
  O      -7.856469      2.284536      4.559325
  C      -8.691025      3.765180      6.234097
  C      -8.624999      4.220727      7.547915
  C      -9.517612      5.175875      7.998544
  C     -10.474419      5.698207      7.143841
  C     -10.528464      5.238684      5.838127
  Br    -11.826636      5.958232      4.658989
  C      -9.658327      4.274202      5.373650
  H      -1.847598     -0.888005      4.791024
  H      -4.365801     -2.612701      1.739083
  H      -3.969846     -5.041610      2.047650
  H      -3.501919     -5.938036      4.302290
  H      -3.861220     -2.002168      5.941004
  H      -6.179066      4.164456      4.601155
  H      -9.124485      7.793784      4.021699
  H     -10.370615      9.523970      5.289409
  H      -9.634904     10.144915      7.568873
  H      -6.419128      7.324589      7.278521
  H      -6.051835      0.826522      5.520946
  H      -7.867635      3.810737      8.196962
  H      -9.470918      5.520774      9.019759
  H     -11.170960      6.449547      7.480961
  H      -9.692524      3.919589      4.352917
  N      -2.743337      2.743538      3.244663
  N      -2.174395      2.988863      2.156718
  H      -1.251673      2.543117      2.106011
74
Coordinates from ORCA-job orca E -13838.367622295902
  N      -2.100770      1.057328      5.592926
  Mo     -3.662559      2.335480      5.095622
  N      -4.595592      1.507025      6.841573
  C      -4.352421      2.324463      8.027496
  C      -2.854647      2.529122      8.120775
  N      -2.380166      3.184855      6.867905
  C      -0.954681      2.844112      6.630907
  C      -0.846752      1.364193      6.230406
  C      -2.553960      4.660203      6.976320
  C      -3.104015      5.203375      5.668449
  N      -4.172733      4.307939      5.238397
  H      -0.000284      1.217427      5.542716
  H      -0.687238      0.714484      7.104686
  H      -0.587484      3.477194      5.813834
  H      -0.360312      3.050470      7.534003
  H      -3.497313      6.220705      5.795904
  H      -2.321453      5.219363      4.892897
  H      -3.281042      4.876185      7.767925
  H      -1.603262      5.146291      7.235263
  H      -4.717383      1.791724      8.920312
  H      -4.896348      3.279624      7.953594
  H      -2.382332      1.544475      8.216284
  H      -2.581371      3.134419      8.997097
  C      -2.455129     -0.013407      4.943648
  N      -3.642604      0.196628      4.353758
  C      -4.362159     -0.695219      3.607927
  O      -5.204609     -0.295129      2.795627
  C      -4.123616     -2.157520      3.810743
  C      -4.197722     -3.020350      2.711772
  C      -3.998633     -4.385975      2.884100
  C      -3.741285     -4.910368      4.150337
  C      -3.695329     -4.045738      5.239912
  Br     -3.362855     -4.742991      6.984975
  C      -3.881896     -2.676089      5.090091
  C      -5.370116      4.825436      4.990639
  N      -5.755622      6.050720      5.280276
  C      -6.981395      6.422879      4.759773
  O      -7.481034      5.932381      3.736193
  C      -7.695380      7.481806      5.529823
  C      -8.813897      8.106573      4.969604
  C      -9.535872      9.041432      5.703149
  C      -9.156558      9.358741      7.006745
  C      -8.038536      8.732478      7.551375
  Br     -7.514025      9.145641      9.340116
  C      -7.299380      7.803144      6.833387
  C      -5.733828      1.680774      6.163788
  N      -6.646812      2.600238      6.497221
  C      -7.724096      2.805119      5.693707
  O      -7.866807      2.336950      4.542122
  C      -8.729817      3.766558      6.247219
  C      -8.696112      4.180874      7.584797
  C      -9.616386      5.113075      8.053084
  C     -10.569941      5.655093      7.193681
  C     -10.588832      5.240387      5.863734
  Br    -11.876057      5.992247      4.677931
  C      -9.688163      4.302534      5.380206
  H      -1.836475     -0.910800      4.808072
  H      -4.408802     -2.600995      1.729972
  H      -4.047550     -5.054073      2.026014
  H      -3.586835     -5.978080      4.290382
  H      -3.874140     -2.021198      5.959231
  H      -6.111161      4.167168      4.525660
  H      -9.105550      7.838404      3.956179
  H     -10.409601      9.519866      5.263880
  H      -9.722439     10.080641      7.591815
  H      -6.430325      7.312256      7.262895
  H      -6.027549      0.856935      5.490007
  H      -7.940114      3.756908      8.241310
  H      -9.593248      5.428444      9.095269
  H     -11.286780      6.393685      7.546231
  H      -9.684589      3.994027      4.337741
  N      -2.723146      2.735929      3.313648
  N      -2.161037      2.949798      2.253567
  H      -1.231003      2.477996      2.196115
74
Coordinates from ORCA-job orca E -13838.383693653612
  N      -2.067721      1.054898      5.589437
  Mo     -3.631444      2.341745      5.092794
  N      -4.567306      1.534483      6.838273
  C      -4.321398      2.351228      8.030612
  C      -2.826614      2.548301      8.113250
  N      -2.346319      3.201731      6.851237
  C      -0.918064      2.853721      6.607888
  C      -0.811783      1.372499      6.221173
  C      -2.515609      4.687604      6.953276
  C      -3.058162      5.229974      5.648892
  N      -4.131824      4.335389      5.227606
  H       0.036410      1.222425      5.533825
  H      -0.649503      0.730898      7.102914
  H      -0.557428      3.485776      5.785298
  H      -0.320220      3.070255      7.508957
  H      -3.447178      6.251328      5.771374
  H      -2.274194      5.239000      4.872464
  H      -3.240311      4.900770      7.749948
  H      -1.558044      5.163009      7.217334
  H      -4.681222      1.822029      8.930906
  H      -4.864677      3.308869      7.964526
  H      -2.349016      1.563991      8.203869
  H      -2.539242      3.158097      8.985084
  C      -2.445589     -0.021200      4.944849
  N      -3.637277      0.205506      4.360697
  C      -4.381364     -0.685499      3.612951
  O      -5.227214     -0.291268      2.810203
  C      -4.144706     -2.154052      3.821719
  C      -4.236609     -3.016209      2.719181
  C      -4.045189     -4.387392      2.887671
  C      -3.778399     -4.919932      4.154729
  C      -3.714104     -4.054523      5.247363
  Br     -3.370844     -4.762350      6.988618
  C      -3.891510     -2.678849      5.100949
  C      -5.345156      4.834986      4.967540
  N      -5.737786      6.055803      5.265587
  C      -6.980924      6.422119      4.757672
  O      -7.499522      5.952211      3.733993
  C      -7.696068      7.471244      5.555479
  C      -8.828348      8.094091      5.012770
  C      -9.551059      9.018112      5.767217
  C      -9.161128      9.326407      7.075805
  C      -8.030441      8.699165      7.603048
  Br     -7.493431      9.096858      9.398638
  C      -7.288896      7.782209      6.863462
  C      -5.735835      1.700175      6.166802
  N      -6.646562      2.606532      6.506921
  C      -7.736419      2.796041      5.679925
  O      -7.865769      2.320428      4.540361
  C      -8.753907      3.762869      6.216879
  C      -8.739070      4.195990      7.553532
  C      -9.676103      5.129171      8.000228
  C     -10.628725      5.652904      7.120137
  C     -10.626578      5.219686      5.791172
  Br    -11.912472      5.946901      4.577762
  C      -9.707767      4.283278      5.328007
  H      -1.840611     -0.930177      4.813676
  H      -4.457321     -2.592802      1.737145
  H      -4.107888     -5.056951      2.026167
  H      -3.631093     -5.992837      4.291362
  H      -3.869453     -2.024537      5.974320
  H      -6.067948      4.150275      4.493751
  H      -9.131363      7.832231      3.997585
  H     -10.436570      9.497314      5.342271
  H      -9.728029     10.040651      7.676431
  H      -6.409117      7.291924      7.280486
  H      -6.014390      0.886880      5.472507
  H      -7.983982      3.788564      8.227804
  H      -9.667637      5.461854      9.041626
  H     -11.358285      6.391395      7.457132
  H      -9.683998      3.964625      4.285658
  N      -2.741986      2.722134      3.412807
  N      -2.183305      2.896003      2.367148
  H      -1.250346      2.410315      2.294059
74
Coordinates from ORCA-job orca E -13838.391406922567
  N      -2.041419      1.046555      5.588139
  Mo     -3.597424      2.351809      5.093096
  N      -4.558190      1.561748      6.831075
  C      -4.309526      2.369651      8.029722
  C      -2.813301      2.553274      8.109680
  N      -2.319332      3.208010      6.847235
  C      -0.890834      2.849597      6.602639
  C      -0.787566      1.366843      6.222041
  C      -2.479650      4.700312      6.952766
  C      -3.006782      5.251169      5.648874
  N      -4.083572      4.367094      5.225114
  H       0.065095      1.213591      5.540277
  H      -0.629626      0.729427      7.108037
  H      -0.531893      3.482602      5.779812
  H      -0.293043      3.069701      7.503363
  H      -3.387064      6.276656      5.768546
  H      -2.217457      5.253202      4.876942
  H      -3.206177      4.907258      7.749644
  H      -1.517436      5.158879      7.231774
  H      -4.670725      1.842625      8.931420
  H      -4.846650      3.332096      7.972829
  H      -2.336712      1.567706      8.193770
  H      -2.512794      3.161331      8.978973
  C      -2.442362     -0.026219      4.945165
  N      -3.631243      0.223655      4.363530
  C      -4.392618     -0.658438      3.610367
  O      -5.236159     -0.257588      2.815201
  C      -4.162760     -2.131845      3.817422
  C      -4.265205     -2.986610      2.709074
  C      -4.087182     -4.361136      2.868850
  C      -3.824894     -4.905613      4.133227
  C      -3.749772     -4.046370      5.230849
  Br     -3.415148     -4.771387      6.967448
  C      -3.911905     -2.667126      5.092984
  C      -5.297656      4.856553      4.939255
  N      -5.697703      6.075911      5.231340
  C      -6.938140      6.431076      4.702825
  O      -7.445988      5.959838      3.676382
  C      -7.679456      7.466247      5.502969
  C      -8.816910      8.072367      4.950836
  C      -9.564469      8.979307      5.703136
  C      -9.197029      9.286193      7.019874
  C      -8.061838      8.673341      7.555942
  Br     -7.557368      9.065867      9.365549
  C      -7.293758      7.775891      6.818399
  C      -5.746126      1.726058      6.174697
  N      -6.652351      2.618171      6.534884
  C      -7.752037      2.809067      5.696749
  O      -7.873486      2.347254      4.557621
  C      -8.774470      3.760937      6.253227
  C      -8.769964      4.159236      7.601160
  C      -9.719396      5.071108      8.067481
  C     -10.673882      5.608183      7.196000
  C     -10.657091      5.212389      5.854784
  Br    -11.941534      5.967346      4.651548
  C      -9.725206      4.299994      5.370302
  H      -1.856397     -0.948063      4.818954
  H      -4.485612     -2.555691      1.729743
  H      -4.157555     -5.026039      2.003533
  H      -3.689780     -5.981345      4.262993
  H      -3.882090     -2.019058      5.971278
  H      -5.993088      4.157796      4.442195
  H      -9.106474      7.808502      3.931859
  H     -10.454298      9.446517      5.272023
  H      -9.783665      9.986507      7.618603
  H      -6.410752      7.297739      7.243787
  H      -6.006452      0.934943      5.448258
  H      -8.013788      3.743729      8.269932
  H      -9.718763      5.379371      9.116925
  H     -11.411446      6.331549      7.548987
  H      -9.684056      4.018913      4.317606
  N      -2.735139      2.720049      3.515537
  N      -2.160837      2.861287      2.465701
  H      -1.241585      2.354793      2.381982
74
Coordinates from ORCA-job orca E -13838.395552099542
  N      -2.025025      1.043238      5.582821
  Mo     -3.579077      2.355037      5.093286
  N      -4.567993      1.576863      6.827898
  C      -4.309020      2.375843      8.027508
  C      -2.808790      2.550150      8.101714
  N      -2.312027      3.210881      6.841925
  C      -0.883457      2.854647      6.591830
  C      -0.774594      1.369603      6.217839
  C      -2.476298      4.703046      6.954595
  C      -2.996270      5.259372      5.649516
  N      -4.069837      4.378839      5.222173
  H       0.081870      1.215778      5.541534
  H      -0.617855      0.738014      7.107773
  H      -0.533177      3.487270      5.765536
  H      -0.282671      3.082985      7.487790
  H      -3.375226      6.285083      5.770037
  H      -2.203876      5.262292      4.880779
  H      -3.208382      4.897951      7.748690
  H      -1.516630      5.156324      7.248292
  H      -4.669231      1.850001      8.929375
  H      -4.839529      3.342583      7.980687
  H      -2.333820      1.563819      8.178235
  H      -2.496768      3.154221      8.968933
  C      -2.439338     -0.027223      4.946631
  N      -3.628384      0.231941      4.372486
  C      -4.397583     -0.645741      3.623249
  O      -5.248535     -0.238652      2.840288
  C      -4.165072     -2.119533      3.822528
  C      -4.272350     -2.966911      2.710035
  C      -4.100433     -4.341764      2.861543
  C      -3.841893     -4.894118      4.121660
  C      -3.761802     -4.041833      5.222973
  Br     -3.435415     -4.778918      6.955627
  C      -3.915342     -2.662155      5.093211
  C      -5.279686      4.859382      4.920845
  N      -5.690854      6.073845      5.218446
  C      -6.935242      6.417124      4.698577
  O      -7.435782      5.957654      3.664929
  C      -7.677062      7.448357      5.503870
  C      -8.816634      8.053460      4.957304
  C      -9.560745      8.959009      5.712224
  C      -9.190188      9.263494      7.027085
  C      -8.056361      8.647224      7.558671
  Br     -7.551455      9.030641      9.370060
  C      -7.289106      7.754184      6.817813
  C      -5.762966      1.737278      6.190876
  N      -6.667634      2.622817      6.562705
  C      -7.771413      2.799373      5.722192
  O      -7.897477      2.307238      4.597314
  C      -8.785626      3.766029      6.262317
  C      -8.773895      4.192919      7.599517
  C      -9.726070      5.106915      8.051791
  C     -10.691544      5.615071      7.177106
  C     -10.680871      5.190633      5.846191
  Br    -11.985508      5.902770      4.638820
  C      -9.744105      4.279364      5.374022
  H      -1.866692     -0.957395      4.826358
  H      -4.494373     -2.530629      1.734780
  H      -4.173651     -5.001109      1.993885
  H      -3.713773     -5.970152      4.245316
  H      -3.882519     -2.020340      5.974772
  H      -5.959890      4.153773      4.413156
  H      -9.112037      7.787751      3.941615
  H     -10.450795      9.426861      5.285603
  H      -9.773022      9.963698      7.627393
  H      -6.405827      7.276024      7.239899
  H      -6.006464      0.975138      5.428572
  H      -8.008791      3.801516      8.270520
  H      -9.718363      5.441096      9.091824
  H     -11.432638      6.337827      7.519945
  H      -9.705967      3.979177      4.327081
  N      -2.701559      2.726958      3.548036
  N      -2.110290      2.856843      2.492403
  H      -1.228254      2.305533      2.401912
74
Coordinates from ORCA-job orca E -13838.399662198210
  N      -2.005088      1.033181      5.583858
  Mo     -3.552372      2.355560      5.098345
  N      -4.588249      1.596137      6.826755
  C      -4.315173      2.386821      8.023569
  C      -2.809808      2.546965      8.096079
  N      -2.304057      3.208692      6.839866
  C      -0.875997      2.851593      6.591281
  C      -0.761430      1.364419      6.225159
  C      -2.468876      4.700373      6.959127
  C      -2.985929      5.263298      5.654278
  N      -4.056242      4.385442      5.226034
  H       0.101298      1.209693      5.558005
  H      -0.609171      0.739011      7.119579
  H      -0.529247      3.481861      5.762448
  H      -0.275498      3.087228      7.484630
  H      -3.363442      6.288729      5.779175
  H      -2.193184      5.269061      4.886366
  H      -3.206257      4.884703      7.749880
  H      -1.511431      5.146397      7.267365
  H      -4.677730      1.866425      8.926173
  H      -4.834862      3.359922      7.983660
  H      -2.341368      1.558390      8.169810
  H      -2.487471      3.148076      8.960486
  C      -2.432671     -0.030685      4.951886
  N      -3.618982      0.242753      4.382615
  C      -4.394703     -0.624042      3.633417
  O      -5.249452     -0.201466      2.861909
  C      -4.166333     -2.098762      3.816344
  C      -4.276517     -2.932512      2.695419
  C      -4.114302     -4.308193      2.832314
  C      -3.864519     -4.874407      4.085547
  C      -3.781580     -4.035350      5.194786
  Br     -3.468852     -4.792658      6.920475
  C      -3.923721     -2.655045      5.079774
  C      -5.262957      4.851425      4.914923
  N      -5.685827      6.064662      5.201963
  C      -6.929751      6.391619      4.683127
  O      -7.431717      5.905458      3.663953
  C      -7.679769      7.417913      5.485914
  C      -8.833058      8.000623      4.946990
  C      -9.573387      8.912147      5.695113
  C      -9.187218      9.243095      6.996786
  C      -8.044694      8.642768      7.522905
  Br     -7.521459      9.056450      9.321337
  C      -7.279488      7.746169      6.788227
  C      -5.787422      1.751797      6.220739
  N      -6.693103      2.627045      6.610607
  C      -7.798458      2.791168      5.769818
  O      -7.935085      2.264126      4.661120
  C      -8.801893      3.771690      6.294783
  C      -8.779308      4.223430      7.620892
  C      -9.729907      5.141151      8.062647
  C     -10.703932      5.626929      7.188282
  C     -10.701380      5.179845      5.867082
  Br    -12.016588      5.866626      4.658411
  C      -9.766956      4.264842      5.404513
  H      -1.877521     -0.971410      4.838679
  H      -4.494855     -2.485679      1.725918
  H      -4.188608     -4.957143      1.959245
  H      -3.745507     -5.951038      4.198072
  H      -3.888711     -2.024143      5.967488
  H      -5.930145      4.135573      4.405561
  H      -9.140704      7.714124      3.941998
  H     -10.470851      9.366038      5.273380
  H      -9.763472      9.951997      7.590527
  H      -6.386696      7.285122      7.205457
  H      -6.005685      1.028657      5.413838
  H      -8.007535      3.849786      8.291403
  H      -9.713511      5.496871      9.093499
  H     -11.445721      6.349663      7.523799
  H      -9.736568      3.946361      4.363767
  N      -2.637443      2.735628      3.572683
  N      -2.027277      2.855205      2.513706
  H      -1.171582      2.278090      2.439172
74
Coordinates from ORCA-job orca E -13838.402754412309
  N      -1.978757      1.020932      5.587596
  Mo     -3.523240      2.348964      5.106638
  N      -4.601883      1.604020      6.827249
  C      -4.312923      2.384822      8.024252
  C      -2.805238      2.534176      8.094630
  N      -2.295587      3.199775      6.841630
  C      -0.866237      2.847298      6.597404
  C      -0.742995      1.359213      6.237707
  C      -2.466627      4.691258      6.969282
  C      -2.990730      5.260682      5.669168
  N      -4.054761      4.378149      5.240435
  H       0.126652      1.206965      5.579254
  H      -0.594052      0.738231      7.135637
  H      -0.521888      3.476290      5.766835
  H      -0.267880      3.089509      7.490265
  H      -3.372952      6.283098      5.804139
  H      -2.201234      5.277388      4.898370
  H      -3.207550      4.863358      7.759186
  H      -1.512225      5.136239      7.286670
  H      -4.674830      1.866436      8.927766
  H      -4.825222      3.362490      7.992940
  H      -2.341897      1.543148      8.163849
  H      -2.476414      3.130843      8.959297
  C      -2.413620     -0.036493      4.953487
  N      -3.598960      0.249325      4.387982
  C      -4.380582     -0.604733      3.633788
  O      -5.237817     -0.165103      2.873234
  C      -4.158805     -2.081578      3.794647
  C      -4.268134     -2.897640      2.661079
  C      -4.114737     -4.275595      2.778405
  C      -3.875652     -4.861104      4.024012
  C      -3.793976     -4.039473      5.145636
  Br     -3.496731     -4.823583      6.861781
  C      -3.926776     -2.657262      5.050488
  C      -5.267202      4.821169      4.931124
  N      -5.710018      6.029698      5.209057
  C      -6.959761      6.331272      4.695481
  O      -7.453687      5.834658      3.677225
  C      -7.704113      7.383386      5.469055
  C      -8.853467      7.957559      4.913797
  C      -9.583965      8.899738      5.631814
  C      -9.192379      9.270130      6.920403
  C      -8.055942      8.675680      7.464350
  Br     -7.527558      9.140505      9.248230
  C      -7.299565      7.749451      6.759118
  C      -5.809260      1.753180      6.257052
  N      -6.721695      2.609544      6.671508
  C      -7.835384      2.762483      5.839087
  O      -7.993927      2.203916      4.748252
  C      -8.817988      3.769623      6.347979
  C      -8.769727      4.259332      7.658828
  C      -9.704533      5.198371      8.087905
  C     -10.687907      5.666623      7.215924
  C     -10.710484      5.181556      5.909067
  Br    -12.038132      5.846133      4.702495
  C      -9.792846      4.244768      5.458960
  H      -1.871193     -0.984787      4.843856
  H      -4.479340     -2.435871      1.697513
  H      -4.187495     -4.911128      1.896050
  H      -3.764198     -5.939600      4.121266
  H      -3.892682     -2.040406      5.947573
  H      -5.925243      4.089054      4.432039
  H      -9.165873      7.640381      3.919859
  H     -10.477239      9.348004      5.196632
  H      -9.758959     10.005345      7.490053
  H      -6.410055      7.295557      7.189763
  H      -6.002773      1.070198      5.408516
  H      -7.990727      3.898986      8.327226
  H      -9.667859      5.584723      9.106637
  H     -11.418923      6.403811      7.542237
  H      -9.784472      3.893911      4.428621
  N      -2.578689      2.740781      3.603959
  N      -1.958308      2.855697      2.547671
  H      -1.121140      2.252811      2.483823
74
Coordinates from ORCA-job orca E -13838.405458926100
  N      -1.951103      1.008805      5.601180
  Mo     -3.485520      2.345980      5.112731
  N      -4.613830      1.625358      6.822468
  C      -4.309886      2.396153      8.022569
  C      -2.801386      2.528770      8.096243
  N      -2.281871      3.192950      6.846030
  C      -0.850492      2.839937      6.615662
  C      -0.724268      1.349305      6.266291
  C      -2.455605      4.685747      6.975614
  C      -2.982576      5.258159      5.677119
  N      -4.042217      4.370993      5.246351
  H       0.154399      1.193774      5.620510
  H      -0.586329      0.733047      7.169271
  H      -0.500142      3.463325      5.783326
  H      -0.257989      3.087447      7.511118
  H      -3.367567      6.278812      5.818562
  H      -2.194543      5.281903      4.905207
  H      -3.201820      4.853355      7.761616
  H      -1.504117      5.131177      7.300138
  H      -4.676255      1.880854      8.926191
  H      -4.812514      3.379235      7.995921
  H      -2.348601      1.532726      8.165040
  H      -2.469868      3.120257      8.963429
  C      -2.391534     -0.042928      4.962256
  N      -3.572337      0.258511      4.392248
  C      -4.360729     -0.579200      3.628757
  O      -5.214395     -0.119989      2.874177
  C      -4.154107     -2.059001      3.768890
  C      -4.262188     -2.858666      2.623313
  C      -4.123794     -4.239867      2.723636
  C      -3.901292     -4.844217      3.963603
  C      -3.820589     -4.038619      5.097066
  Br     -3.546096     -4.848097      6.805120
  C      -3.938360     -2.653593      5.019230
  C      -5.259102      4.798155      4.935261
  N      -5.711453      6.007958      5.192463
  C      -6.962126      6.296113      4.674752
  O      -7.469238      5.755252      3.684764
  C      -7.711693      7.354380      5.433913
  C      -8.873403      7.903157      4.878591
  C      -9.602720      8.859228      5.579733
  C      -9.197580      9.268240      6.852669
  C      -8.049899      8.697048      7.398524
  Br     -7.503203      9.213412      9.162428
  C      -7.294440      7.757886      6.709035
  C      -5.829951      1.769919      6.283442
  N      -6.751932      2.603206      6.722718
  C      -7.873383      2.749523      5.900730
  O      -8.060966      2.160680      4.830101
  C      -8.843543      3.772894      6.402055
  C      -8.771450      4.293447      7.700153
  C      -9.698520      5.243291      8.124048
  C     -10.698168      5.690799      7.259745
  C     -10.744265      5.175557      5.964689
  Br    -12.094257      5.811473      4.767872
  C      -9.834585      4.227971      5.520039
  H      -1.862597     -0.999664      4.859343
  H      -4.460882     -2.382190      1.664085
  H      -4.195378     -4.862960      1.832169
  H      -3.801909     -5.925221      4.047386
  H      -3.904970     -2.049116      5.924851
  H      -5.915058      4.054152      4.449851
  H      -9.195030      7.556778      3.897311
  H     -10.504806      9.288597      5.143350
  H      -9.761667     10.016176      7.408435
  H      -6.395023      7.324045      7.140233
  H      -6.003527      1.124769      5.399451
  H      -7.980912      3.947466      8.362682
  H      -9.643351      5.653224      9.132907
  H     -11.425016      6.433838      7.582712
  H      -9.846203      3.851759      4.498677
  N      -2.505906      2.741077      3.632209
  N      -1.875559      2.852050      2.583897
  H      -1.055771      2.219520      2.526585
74
Coordinates from ORCA-job orca E -13838.407875960669
  N      -1.925683      0.997220      5.616517
  Mo     -3.457245      2.335595      5.122415
  N      -4.623621      1.631446      6.820423
  C      -4.308727      2.387377      8.030058
  C      -2.801221      2.511640      8.104400
  N      -2.277758      3.179954      6.857056
  C      -0.841850      2.834427      6.639622
  C      -0.707576      1.342136      6.296773
  C      -2.463316      4.673375      6.988227
  C      -3.000247      5.245658      5.692739
  N      -4.051976      4.346380      5.260601
  H       0.179474      1.187660      5.661823
  H      -0.578215      0.727945      7.202567
  H      -0.487837      3.454791      5.806327
  H      -0.255880      3.087391      7.538198
  H      -3.394755      6.261632      5.842499
  H      -2.215868      5.282197      4.917582
  H      -3.213017      4.834197      7.772758
  H      -1.516634      5.128180      7.313872
  H      -4.675628      1.867095      8.931212
  H      -4.809438      3.371839      8.012589
  H      -2.354571      1.512247      8.169090
  H      -2.470792      3.095980      8.977237
  C      -2.363777     -0.051268      4.968343
  N      -3.542087      0.259940      4.393696
  C      -4.334626     -0.562110      3.617594
  O      -5.186683     -0.086103      2.870233
  C      -4.136156     -2.044434      3.731900
  C      -4.239330     -2.825277      2.572325
  C      -4.108439     -4.209455      2.651832
  C      -3.898164     -4.835113      3.884442
  C      -3.821860     -4.048133      5.032028
  Br     -3.564328     -4.886161      6.728959
  C      -3.932319     -2.660500      4.975224
  C      -5.277859      4.756003      4.954370
  N      -5.742221      5.964345      5.195461
  C      -6.998156      6.234871      4.677091
  O      -7.503281      5.678523      3.693228
  C      -7.738228      7.326230      5.396891
  C      -8.891554      7.869272      4.817683
  C      -9.610675      8.860825      5.480738
  C      -9.203153      9.311857      6.739681
  C      -8.064287      8.745939      7.311101
  Br     -7.516300      9.319112      9.057057
  C      -7.318899      7.771503      6.658590
  C      -5.853829      1.766468      6.312591
  N      -6.788494      2.566025      6.785305
  C      -7.926025      2.707212      5.987340
  O      -8.152821      2.097951      4.935602
  C      -8.866457      3.765022      6.480499
  C      -8.755648      4.321772      7.761909
  C      -9.654887      5.302743      8.178602
  C     -10.664840      5.746190      7.323149
  C     -10.749118      5.195547      6.043470
  Br    -12.109497      5.827473      4.856009
  C      -9.867952      4.215967      5.607413
  H      -1.840275     -1.011598      4.868058
  H      -4.428449     -2.332353      1.618697
  H      -4.176482     -4.817986      1.749155
  H      -3.804903     -5.918566      3.951660
  H      -3.902445     -2.070238      5.890930
  H      -5.934090      4.000690      4.485475
  H      -9.214422      7.491056      3.847948
  H     -10.506274      9.285277      5.024814
  H      -9.758665     10.088553      7.265240
  H      -6.425770      7.342383      7.108739
  H      -6.017914      1.158459      5.398447
  H      -7.957226      3.977592      8.417117
  H      -9.569156      5.739806      9.174738
  H     -11.370738      6.512637      7.640376
  H      -9.909490      3.810345      4.597758
  N      -2.448897      2.741231      3.658096
  N      -1.813791      2.862272      2.619364
  H      -1.005648      2.208134      2.553188
74
Coordinates from ORCA-job orca E -13838.409946459631
  N      -1.906957      0.988203      5.637406
  Mo     -3.430277      2.329318      5.123146
  N      -4.635926      1.654609      6.807373
  C      -4.317473      2.398332      8.026693
  C      -2.810477      2.512373      8.106008
  N      -2.275502      3.176765      6.860213
  C      -0.835513      2.831953      6.662616
  C      -0.698191      1.335606      6.334654
  C      -2.468132      4.672083      6.980145
  C      -3.009682      5.236324      5.681821
  N      -4.055653      4.325450      5.252750
  H       0.198192      1.174863      5.714221
  H      -0.583703      0.727555      7.246624
  H      -0.472895      3.443506      5.826388
  H      -0.258963      3.093352      7.565053
  H      -3.411923      6.249323      5.831555
  H      -2.227273      5.278022      4.904883
  H      -3.220310      4.834689      7.762241
  H      -1.524776      5.136021      7.303045
  H      -4.690235      1.875563      8.924350
  H      -4.815397      3.384346      8.012854
  H      -2.372281      1.509199      8.172078
  H      -2.481898      3.092763      8.982624
  C      -2.341035     -0.060026      4.982459
  N      -3.513748      0.259037      4.397615
  C      -4.309450     -0.550124      3.610084
  O      -5.156734     -0.061271      2.865431
  C      -4.119083     -2.034773      3.707740
  C      -4.213746     -2.802503      2.538320
  C      -4.089626     -4.188662      2.604077
  C      -3.894400     -4.829323      3.832306
  C      -3.826128     -4.055255      4.989804
  Br     -3.589524     -4.913493      6.679648
  C      -3.930068     -2.665899      4.946960
  C      -5.289363      4.724807      4.955501
  N      -5.753659      5.935274      5.183399
  C      -7.019855      6.196322      4.680125
  O      -7.549815      5.610402      3.726645
  C      -7.746115      7.303458      5.389889
  C      -8.910997      7.834285      4.821606
  C      -9.614385      8.844366      5.474991
  C      -9.179186      9.326228      6.713924
  C      -8.029296      8.771853      7.276134
  Br     -7.444902      9.385709      8.996563
  C      -7.299460      7.779401      6.631797
  C      -5.879461      1.779513      6.321460
  N      -6.823584      2.549007      6.819601
  C      -7.975300      2.675942      6.040981
  O      -8.244767      2.020318      5.028633
  C      -8.896449      3.762116      6.516618
  C      -8.748771      4.370385      7.771549
  C      -9.631154      5.374467      8.171586
  C     -10.661366      5.790202      7.325231
  C     -10.782333      5.188481      6.070855
  Br    -12.170667      5.779511      4.893905
  C      -9.917952      4.185375      5.652489
  H      -1.822376     -1.023967      4.890558
  H      -4.390833     -2.298153      1.587697
  H      -4.151324     -4.786912      1.693324
  H      -3.806686     -5.914455      3.888444
  H      -3.906714     -2.085346      5.869535
  H      -5.952151      3.960528      4.509807
  H      -9.254290      7.432939      3.867804
  H     -10.519138      9.259069      5.026853
  H      -9.722233     10.117985      7.231245
  H      -6.397500      7.359379      7.074010
  H      -6.042501      1.202057      5.386208
  H      -7.935450      4.045828      8.419606
  H      -9.516753      5.850515      9.147492
  H     -11.355539      6.573044      7.629960
  H      -9.987922      3.738862      4.661414
  N      -2.395076      2.734007      3.680021
  N      -1.749568      2.863839      2.652345
  H      -0.955285      2.191717      2.571751
74
Coordinates from ORCA-job orca E -13838.411796192793
  N      -1.898218      0.977846      5.659876
  Mo     -3.416279      2.320733      5.129573
  N      -4.651644      1.668373      6.798389
  C      -4.333397      2.393268      8.030830
  C      -2.826510      2.501966      8.113965
  N      -2.282086      3.167181      6.872194
  C      -0.838555      2.824547      6.691264
  C      -0.697626      1.325551      6.372217
  C      -2.482885      4.663033      6.982771
  C      -3.030287      5.219900      5.682114
  N      -4.071029      4.298699      5.255456
  H       0.206415      1.161223      5.763983
  H      -0.596263      0.720533      7.287611
  H      -0.469262      3.430558      5.854057
  H      -0.271151      3.091891      7.597611
  H      -3.440735      6.229430      5.831998
  H      -2.250091      5.266859      4.903645
  H      -3.234259      4.826298      7.765584
  H      -1.542150      5.136552      7.299447
  H      -4.710365      1.861238      8.921074
  H      -4.831234      3.379471      8.026440
  H      -2.394484      1.496060      8.177002
  H      -2.499109      3.076175      8.995275
  C      -2.323879     -0.068888      4.995062
  N      -3.491298      0.254891      4.401424
  C      -4.286963     -0.541004      3.600578
  O      -5.131810     -0.039617      2.861705
  C      -4.097236     -2.027196      3.676599
  C      -4.181825     -2.777810      2.495443
  C      -4.056671     -4.164762      2.542035
  C      -3.870067     -4.823325      3.762222
  C      -3.811328     -4.066145      4.931556
  Br     -3.586721     -4.949190      6.610026
  C      -3.916545     -2.676324      4.908051
  C      -5.310236      4.693467      4.966869
  N      -5.770126      5.908083      5.177067
  C      -7.040014      6.160222      4.674203
  O      -7.579188      5.549516      3.742246
  C      -7.756696      7.290793      5.355911
  C      -8.922299      7.811048      4.779248
  C      -9.615744      8.844348      5.406843
  C      -9.169931      9.360241      6.628295
  C      -8.019273      8.816602      7.199828
  Br     -7.421452      9.477199      8.898287
  C      -7.299263      7.801390      6.580133
  C      -5.907855      1.781767      6.335548
  N      -6.857855      2.516668      6.869074
  C      -8.030414      2.631076      6.122211
  O      -8.340473      1.945613      5.142518
  C      -8.919387      3.750994      6.585974
  C      -8.730369      4.392983      7.818479
  C      -9.583732      5.425359      8.209513
  C     -10.624904      5.837691      7.374894
  C     -10.785643      5.203450      6.141012
  Br    -12.184033      5.793138      4.974913
  C      -9.951601      4.170540      5.733329
  H      -1.804759     -1.032893      4.907046
  H      -4.351756     -2.259899      1.550687
  H      -4.110921     -4.749411      1.621878
  H      -3.781718     -5.909170      3.803134
  H      -3.900694     -2.108830      5.838947
  H      -5.976953      3.924603      4.537260
  H      -9.273677      7.383559      3.839743
  H     -10.521289      9.250240      4.951939
  H      -9.705683     10.169961      7.125236
  H      -6.396870      7.389350      7.029081
  H      -6.081540      1.234475      5.384132
  H      -7.909079      4.069487      8.457320
  H      -9.437395      5.926594      9.168515
  H     -11.295894      6.643504      7.671688
  H     -10.051902      3.697677      4.757174
  N      -2.358865      2.732348      3.703118
  N      -1.701809      2.884469      2.686171
  H      -0.922122      2.200021      2.578194
74
Coordinates from ORCA-job orca E -13838.413479639317
  N      -1.897182      0.967637      5.684989
  Mo     -3.407293      2.312671      5.127968
  N      -4.673131      1.692924      6.779900
  C      -4.359118      2.405204      8.021005
  C      -2.851851      2.507671      8.112981
  N      -2.292727      3.165335      6.874332
  C      -0.847107      2.819641      6.714023
  C      -0.705204      1.316706      6.411152
  C      -2.496604      4.662194      6.965585
  C      -3.046096      5.205253      5.658326
  N      -4.084281      4.275651      5.238668
  H       0.206654      1.144372      5.817200
  H      -0.619136      0.719471      7.333035
  H      -0.468558      3.415741      5.874059
  H      -0.290489      3.096458      7.623946
  H      -3.462231      6.213291      5.801085
  H      -2.266538      5.249979      4.879611
  H      -3.245611      4.833106      7.748967
  H      -1.556432      5.142636      7.273293
  H      -4.743987      1.869026      8.904845
  H      -4.854102      3.392883      8.019883
  H      -2.427257      1.499110      8.179800
  H      -2.525664      3.081044      8.995270
  C      -2.312323     -0.079508      5.014088
  N      -3.472999      0.244756      4.408715
  C      -4.265912     -0.542311      3.597778
  O      -5.107543     -0.032076      2.861457
  C      -4.073818     -2.029172      3.658990
  C      -4.145896     -2.766476      2.469005
  C      -4.016174     -4.153160      2.500935
  C      -3.837212     -4.824770      3.714676
  C      -3.790787     -4.080674      4.892760
  Br     -3.576792     -4.982278      6.562521
  C      -3.900857     -2.691430      4.884138
  C      -5.328373      4.669361      4.965839
  N      -5.780400      5.887893      5.167671
  C      -7.062091      6.131452      4.688274
  O      -7.622505      5.502726      3.782309
  C      -7.758940      7.280437      5.359627
  C      -8.935723      7.792133      4.798575
  C      -9.610845      8.841324      5.419251
  C      -9.135373      9.382007      6.618162
  C      -7.973513      8.847137      7.174574
  Br     -7.334790      9.542779      8.843868
  C      -7.271598      7.816362      6.560735
  C      -5.937520      1.792052      6.334091
  N      -6.890486      2.501335      6.893906
  C      -8.080718      2.597746      6.173243
  O      -8.429737      1.863777      5.243828
  C      -8.946001      3.745191      6.615650
  C      -8.717873      4.432469      7.816295
  C      -9.549886      5.488320      8.188774
  C     -10.608420      5.879555      7.366374
  C     -10.807732      5.200049      6.163089
  Br    -12.229808      5.759860      5.010734
  C      -9.995913      4.142701      5.774714
  H      -1.790718     -1.042807      4.934693
  H      -4.309408     -2.238771      1.528737
  H      -4.060821     -4.727248      1.573874
  H      -3.745348     -5.910486      3.744002
  H      -3.894648     -2.134329      5.821219
  H      -6.002583      3.895352      4.560516
  H      -9.310456      7.345078      3.877593
  H     -10.525471      9.240053      4.976820
  H      -9.657239     10.203911      7.109419
  H      -6.360643      7.410727      6.997676
  H      -6.123429      1.265878      5.374118
  H      -7.883852      4.124308      8.445836
  H      -9.373450      6.024483      9.123271
  H     -11.262755      6.703755      7.648544
  H     -10.127253      3.633058      4.821069
  N      -2.327562      2.724421      3.720343
  N      -1.651957      2.898372      2.717108
  H      -0.888865      2.202962      2.585333
74
Coordinates from ORCA-job orca E -13838.414999890027
  N      -1.901386      0.954453      5.712514
  Mo     -3.403322      2.304285      5.130555
  N      -4.696525      1.715730      6.764214
  C      -4.385102      2.413580      8.013169
  C      -2.877462      2.509455      8.114841
  N      -2.303614      3.160216      6.880693
  C      -0.857322      2.809497      6.738670
  C      -0.716559      1.303390      6.449777
  C      -2.506817      4.657967      6.954613
  C      -3.056986      5.189023      5.641388
  N      -4.096109      4.255613      5.228181
  H       0.201725      1.123198      5.868515
  H      -0.644296      0.713509      7.377411
  H      -0.469661      3.396748      5.896886
  H      -0.310495      3.094071      7.651829
  H      -3.475059      6.197161      5.776128
  H      -2.277111      5.227866      4.863412
  H      -3.251407      4.838115      7.739996
  H      -1.565154      5.141368      7.252591
  H      -4.777612      1.872157      8.889814
  H      -4.875355      3.403688      8.017930
  H      -2.460472      1.498185      8.184923
  H      -2.551731      3.081583      8.997889
  C      -2.305426     -0.091308      5.034605
  N      -3.459519      0.233068      4.418245
  C      -4.248425     -0.543929      3.596479
  O      -5.088014     -0.023019      2.864885
  C      -4.052568     -2.030906      3.638353
  C      -4.113402     -2.750479      2.437312
  C      -3.976854     -4.136454      2.449306
  C      -3.802092     -4.824916      3.653512
  C      -3.766945     -4.098291      4.842517
  Br     -3.558798     -5.023775      6.499731
  C      -3.884133     -2.710169      4.854066
  C      -5.342589      4.652484      4.968793
  N      -5.784628      5.876683      5.155622
  C      -7.070886      6.113857      4.683313
  O      -7.642989      5.463358      3.801334
  C      -7.757821      7.279119      5.336017
  C      -8.943046      7.776121      4.780236
  C      -9.611254      8.837306      5.386891
  C      -9.120384      9.404895      6.566339
  C      -7.948945      8.885881      7.116785
  Br     -7.286633      9.622126      8.759053
  C      -7.253924      7.843301      6.516382
  C      -5.967043      1.800512      6.338073
  N      -6.919107      2.484778      6.929342
  C      -8.129698      2.565323      6.242324
  O      -8.507742      1.801578      5.349395
  C      -8.969449      3.735924      6.670732
  C      -8.709203      4.447111      7.850037
  C      -9.518755      5.522832      8.212945
  C     -10.584937      5.911914      7.400405
  C     -10.815331      5.208723      6.217131
  Br    -12.244887      5.768466      5.073999
  C     -10.028268      4.129442      5.839786
  H      -1.779123     -1.052463      4.961549
  H      -4.273095     -2.209994      1.504097
  H      -4.012718     -4.696626      1.513876
  H      -3.704833     -5.910078      3.667246
  H      -3.886712     -2.167276      5.799117
  H      -6.021913      3.875978      4.580808
  H      -9.330555      7.307378      3.875827
  H     -10.532996      9.223911      4.949394
  H      -9.637879     10.235076      7.047181
  H      -6.336007      7.449488      6.948760
  H      -6.168214      1.293486      5.372218
  H      -7.869521      4.140607      8.472050
  H      -9.317717      6.077394      9.131084
  H     -11.219440      6.754072      7.673198
  H     -10.185585      3.599793      4.901347
  N      -2.303204      2.719285      3.741575
  N      -1.605825      2.920729      2.756212
  H      -0.862093      2.213114      2.599317
74
Coordinates from ORCA-job orca E -13838.416334505067
  N      -1.906442      0.941569      5.741517
  Mo     -3.398908      2.295692      5.129171
  N      -4.720604      1.744958      6.745949
  C      -4.409309      2.437188      7.997454
  C      -2.901803      2.525252      8.110259
  N      -2.311863      3.161996      6.877751
  C      -0.865767      2.803867      6.754943
  C      -0.728029      1.293676      6.486820
  C      -2.510089      4.661622      6.929298
  C      -3.060045      5.177005      5.608910
  N      -4.102791      4.241079      5.206583
  H       0.196067      1.102559      5.918529
  H      -0.668685      0.715921      7.422941
  H      -0.468051      3.378462      5.909189
  H      -0.327888      3.099460      7.669821
  H      -3.476850      6.187125      5.731682
  H      -2.279652      5.204447      4.831522
  H      -3.249765      4.856358      7.715818
  H      -1.565198      5.145230      7.216301
  H      -4.809868      1.896834      8.870879
  H      -4.892774      3.430678      8.002654
  H      -2.492874      1.511518      8.190691
  H      -2.577800      3.101272      8.991287
  C      -2.300147     -0.104726      5.060293
  N      -3.448088      0.217926      4.432168
  C      -4.232647     -0.551686      3.602213
  O      -5.070461     -0.021914      2.873729
  C      -4.033797     -2.038204      3.627037
  C      -4.085983     -2.741695      2.416172
  C      -3.943121     -4.126955      2.410083
  C      -3.770432     -4.830526      3.605540
  C      -3.743941     -4.119807      4.804196
  Br     -3.538698     -5.066367      6.449793
  C      -3.867744     -2.732719      4.834049
  C      -5.353108      4.639237      4.967414
  N      -5.788357      5.866645      5.148052
  C      -7.085490      6.097395      4.701355
  O      -7.676343      5.434045      3.841939
  C      -7.755598      7.275303      5.348229
  C      -8.955787      7.760061      4.814329
  C      -9.610132      8.830982      5.418574
  C      -9.089755      9.421105      6.573821
  C      -7.902702      8.915044      7.102078
  Br     -7.196619      9.686242      8.709489
  C      -7.221559      7.862533      6.503510
  C      -5.995582      1.812630      6.337706
  N      -6.946401      2.479546      6.951417
  C      -8.174678      2.536574      6.294834
  O      -8.579401      1.731698      5.450864
  C      -8.998390      3.726712      6.696360
  C      -8.710885      4.477087      7.844360
  C      -9.504730      5.572159      8.182658
  C     -10.581461      5.942082      7.375499
  C     -10.839106      5.199073      6.222919
  Br    -12.282115      5.733027      5.084337
  C     -10.069434      4.098903      5.871286
  H      -1.768945     -1.063954      4.996706
  H      -4.243644     -2.189667      1.489565
  H      -3.972236     -4.674709      1.467277
  H      -3.668108     -5.915172      3.605177
  H      -3.877075     -2.202947      5.786352
  H      -6.039518      3.859217      4.601741
  H      -9.366275      7.273709      3.929716
  H     -10.543853      9.207837      4.998678
  H      -9.596614     10.258635      7.052886
  H      -6.291230      7.479180      6.918109
  H      -6.206063      1.315588      5.369469
  H      -7.863060      4.185926      8.462283
  H      -9.282681      6.157274      9.076487
  H     -11.202366      6.800355      7.628032
  H     -10.250608      3.536697      4.956432
  N      -2.277136      2.708394      3.757330
  N      -1.554245      2.930518      2.793728
  H      -0.833629      2.204236      2.618498
74
Coordinates from ORCA-job orca E -13838.417526929743
  N      -1.912720      0.925914      5.775267
  Mo     -3.390382      2.287567      5.126842
  N      -4.745010      1.776413      6.722364
  C      -4.433753      2.463057      7.976701
  C      -2.926952      2.540923      8.104408
  N      -2.317018      3.163172      6.875036
  C      -0.871899      2.794789      6.774157
  C      -0.740815      1.280287      6.529148
  C      -2.506049      4.665324      6.905767
  C      -3.049443      5.167634      5.577073
  N      -4.097142      4.233088      5.180852
  H       0.189265      1.075017      5.975775
  H      -0.696997      0.716686      7.474705
  H      -0.460947      3.355183      5.925186
  H      -0.343772      3.100874      7.691254
  H      -3.461275      6.181371      5.686050
  H      -2.265101      5.180595      4.803816
  H      -3.242916      4.876216      7.690761
  H      -1.557207      5.145209      7.185760
  H      -4.844882      1.924707      8.846429
  H      -4.908060      3.461005      7.982389
  H      -2.526927      1.524644      8.196853
  H      -2.607477      3.120492      8.984703
  C      -2.296614     -0.120749      5.090537
  N      -3.436381      0.201949      4.447476
  C      -4.215546     -0.558987      3.607378
  O      -5.049424     -0.018811      2.880423
  C      -4.017083     -2.045106      3.614239
  C      -4.061407     -2.731208      2.393016
  C      -3.914788     -4.115869      2.367674
  C      -3.745829     -4.835986      3.553783
  C      -3.727214     -4.142536      4.762595
  Br     -3.527015     -5.111687      6.395634
  C      -3.855234     -2.756344      4.811934
  C      -5.349252      4.633903      4.954003
  N      -5.779380      5.864209      5.124549
  C      -7.078572      6.092113      4.680493
  O      -7.671757      5.421798      3.827951
  C      -7.746803      7.275352      5.318670
  C      -8.953822      7.747789      4.789060
  C      -9.612016      8.818161      5.389911
  C      -9.088322      9.420112      6.537529
  C      -7.892498      8.928437      7.059618
  Br     -7.178712      9.719671      8.653596
  C      -7.207485      7.876473      6.464283
  C      -6.023218      1.831059      6.328974
  N      -6.968885      2.485229      6.964529
  C      -8.210772      2.535386      6.335226
  O      -8.637447      1.713475      5.518538
  C      -9.024479      3.728850      6.743613
  C      -8.720664      4.477091      7.888775
  C      -9.504010      5.577126      8.235385
  C     -10.584738      5.955721      7.437853
  C     -10.858853      5.214370      6.288023
  Br    -12.305127      5.763113      5.160578
  C     -10.102112      4.107189      5.929931
  H      -1.761357     -1.078522      5.038146
  H      -4.215632     -2.166402      1.473652
  H      -3.937743     -4.650282      1.417143
  H      -3.640314     -5.920182      3.538374
  H      -3.870824     -2.240912      5.771944
  H      -6.039798      3.852387      4.600780
  H      -9.367791      7.250991      3.911969
  H     -10.552018      9.184378      4.974716
  H      -9.599711     10.255184      7.015786
  H      -6.271073      7.503699      6.874684
  H      -6.240994      1.342166      5.359123
  H      -7.869145      4.180591      8.498926
  H      -9.269459      6.160344      9.127175
  H     -11.194391      6.820830      7.694308
  H     -10.298689      3.545691      5.017950
  N      -2.242875      2.694667      3.775238
  N      -1.488736      2.934559      2.839593
  H      -0.795477      2.185642      2.648160
74
Coordinates from ORCA-job orca E -13838.417352874465
  N      -1.912691      0.903921      5.821715
  Mo     -3.362340      2.282034      5.118590
  N      -4.776501      1.826704      6.686298
  C      -4.466319      2.503459      7.946829
  C      -2.960043      2.558759      8.099978
  N      -2.316745      3.161763      6.876691
  C      -0.871807      2.776288      6.811787
  C      -0.751837      1.255763      6.595086
  C      -2.492582      4.666642      6.887471
  C      -3.020584      5.158066      5.548636
  N      -4.071790      4.226448      5.151331
  H       0.189686      1.029252      6.065127
  H      -0.735462      0.708025      7.553379
  H      -0.436724      3.318288      5.961497
  H      -0.360823      3.091655      7.735915
  H      -3.426001      6.176087      5.643511
  H      -2.228389      5.156432      4.783281
  H      -3.232556      4.894037      7.665483
  H      -1.540551      5.140966      7.168106
  H      -4.897490      1.969169      8.810064
  H      -4.925178      3.509142      7.950222
  H      -2.576993      1.536801      8.208619
  H      -2.648339      3.140437      8.981438
  C      -2.289377     -0.143108      5.134687
  N      -3.411851      0.190424      4.460756
  C      -4.185451     -0.552544      3.599712
  O      -5.000664      0.009335      2.865564
  C      -4.001877     -2.041101      3.582647
  C      -4.030791     -2.702207      2.345257
  C      -3.893487     -4.088866      2.294536
  C      -3.749125     -4.835800      3.470771
  C      -3.745824     -4.167012      4.695416
  Br     -3.578861     -5.172532      6.314772
  C      -3.865056     -2.779171      4.770491
  C      -5.321702      4.633542      4.926174
  N      -5.746996      5.866130      5.089076
  C      -7.036788      6.098581      4.631152
  O      -7.604232      5.440858      3.767625
  C      -7.727304      7.267470      5.266270
  C      -8.940355      7.723830      4.737018
  C      -9.624508      8.775076      5.335300
  C      -9.119701      9.375051      6.479673
  C      -7.915685      8.902105      7.000888
  Br     -7.224328      9.695433      8.588553
  C      -7.206241      7.867484      6.408436
  C      -6.060479      1.867439      6.315540
  N      -6.997659      2.498092      6.995456
  C      -8.278781      2.516995      6.430529
  O      -8.761509      1.655098      5.674926
  C      -9.066072      3.728863      6.832566
  C      -8.681525      4.544028      7.925810
  C      -9.435946      5.667211      8.263531
  C     -10.569131      6.001525      7.507937
  C     -10.927896      5.188368      6.411037
  Br    -12.449875      5.670750      5.339692
  C     -10.201784      4.056271      6.064490
  H      -1.756128     -1.104964      5.102025
  H      -4.165174     -2.116644      1.433432
  H      -3.904186     -4.603801      1.331619
  H      -3.650687     -5.921660      3.435392
  H      -3.893016     -2.283689      5.742034
  H      -6.014974      3.854513      4.578157
  H      -9.339928      7.227587      3.863947
  H     -10.570511      9.126829      4.921311
  H      -9.652673     10.193398      6.956619
  H      -6.263887      7.508906      6.817799
  H      -6.291571      1.396725      5.339943
  H      -7.788263      4.284053      8.501725
  H      -9.137036      6.303546      9.114307
  H     -11.155315      6.885740      7.756029
  H     -10.471980      3.432789      5.195731
  N      -2.157456      2.683036      3.805575
  N      -1.353284      2.955898      2.914230
  H      -0.679975      2.196275      2.717526
74
Coordinates from ORCA-job orca E -13838.417570547072
  N      -1.917047      0.884429      5.859831
  Mo     -3.337392      2.275270      5.098599
  N      -4.809356      1.873795      6.632650
  C      -4.503632      2.542603      7.900520
  C      -2.999926      2.578045      8.082590
  N      -2.322094      3.162855      6.867435
  C      -0.878020      2.762335      6.840118
  C      -0.768628      1.237277      6.652386
  C      -2.483958      4.670453      6.859556
  C      -2.991215      5.151809      5.510062
  N      -4.044537      4.223407      5.109267
  H       0.183620      0.990511      6.147582
  H      -0.779461      0.707408      7.622413
  H      -0.418790      3.286748      5.990634
  H      -0.385174      3.087781      7.771009
  H      -3.390002      6.174029      5.590011
  H      -2.188953      5.135835      4.755185
  H      -3.230045      4.913022      7.627848
  H      -1.529694      5.137983      7.146177
  H      -4.955202      2.013020      8.757060
  H      -4.948143      3.555229      7.900809
  H      -2.631243      1.552111      8.207377
  H      -2.699214      3.162228      8.966286
  C      -2.286138     -0.165226      5.173680
  N      -3.390042      0.175848      4.467592
  C      -4.155628     -0.554854      3.588876
  O      -4.953609      0.021098      2.845664
  C      -3.984789     -2.044109      3.560753
  C      -4.001346     -2.692039      2.316342
  C      -3.870442     -4.078801      2.253707
  C      -3.744127     -4.838817      3.424425
  C      -3.752953     -4.182864      4.655494
  Br     -3.609422     -5.204998      6.266837
  C      -3.866796     -2.795266      4.742860
  C      -5.293154      4.634022      4.883064
  N      -5.717242      5.868603      5.038243
  C      -7.017677      6.087594      4.600421
  O      -7.598166      5.404593      3.761466
  C      -7.713490      7.252625      5.236146
  C      -8.971003      7.651284      4.745919
  C      -9.660540      8.697546      5.345401
  C      -9.113626      9.353671      6.451029
  C      -7.864739      8.939129      6.933434
  Br     -7.113053      9.813215      8.465111
  C      -7.152116      7.906478      6.340643
  C      -6.100194      1.904929      6.280126
  N      -7.023034      2.515740      7.007671
  C      -8.318534      2.535137      6.481882
  O      -8.802101      1.707151      5.750235
  C      -9.104386      3.735720      6.891328
  C      -8.716062      4.521600      7.970454
  C      -9.462453      5.641020      8.315502
  C     -10.590116      6.002574      7.580717
  C     -10.956446      5.214588      6.499312
  Br    -12.477174      5.726399      5.457715
  C     -10.243267      4.081570      6.147857
  H      -1.753968     -1.129459      5.162986
  H      -4.120833     -2.096369      1.408653
  H      -3.871331     -4.583810      1.285584
  H      -3.649959     -5.924747      3.379503
  H      -3.904095     -2.310439      5.719146
  H      -5.989404      3.851722      4.547067
  H      -9.402542      7.110659      3.904094
  H     -10.642368      9.002575      4.963672
  H      -9.650805     10.168357      6.928930
  H      -6.174244      7.594042      6.718616
  H      -6.344131      1.452381      5.294406
  H      -7.825782      4.243850      8.529672
  H      -9.161836      6.252358      9.155284
  H     -11.167353      6.886862      7.834274
  H     -10.529898      3.470432      5.295473
  N      -2.078872      2.671988      3.836226
  N      -1.229650      2.977610      2.993265
  H      -0.569923      2.214937      2.792582
74
Coordinates from ORCA-job orca E -13838.413267265909
  N      -1.941122      0.879869      5.841060
  Mo     -3.384005      2.256033      5.113636
  N      -4.818558      1.837650      6.671934
  C      -4.502490      2.507375      7.935423
  C      -2.997762      2.555146      8.089380
  N      -2.346758      3.149004      6.866626
  C      -0.902734      2.763667      6.812887
  C      -0.784559      1.241623      6.613550
  C      -2.518757      4.655191      6.869645
  C      -3.055619      5.138224      5.532515
  N      -4.107411      4.198799      5.153773
  H       0.155290      1.007226      6.091581
  H      -0.772343      0.706789      7.575950
  H      -0.464884      3.297077      5.960039
  H      -0.396329      3.088939      7.735916
  H      -3.462630      6.155372      5.626522
  H      -2.271098      5.135197      4.760332
  H      -3.252697      4.886875      7.651507
  H      -1.564866      5.129358      7.141153
  H      -4.934308      1.972767      8.796948
  H      -4.958999      3.513479      7.946275
  H      -2.617521      1.534186      8.203254
  H      -2.688012      3.139529      8.970206
  C      -2.310438     -0.169771      5.156159
  N      -3.425621      0.161932      4.472781
  C      -4.189560     -0.577659      3.603853
  O      -5.011711     -0.018211      2.877915
  C      -3.969924     -2.059579      3.562537
  C      -3.984767     -2.707537      2.318121
  C      -3.795846     -4.084526      2.247750
  C      -3.611561     -4.834240      3.409938
  C      -3.623014     -4.178878      4.641056
  Br     -3.397085     -5.186839      6.241559
  C      -3.795423     -2.801569      4.736194
  C      -5.368512      4.596809      4.963608
  N      -5.780753      5.836658      5.106677
  C      -7.110284      6.042810      4.723149
  O      -7.775401      5.295413      3.955518
  C      -7.721623      7.288395      5.319085
  C      -8.987371      7.689065      4.853097
  C      -9.584429      8.830473      5.409211
  C      -8.938082      9.576976      6.450780
  C      -7.686614      9.153688      6.913201
  Br     -6.807251     10.140289      8.361054
  C      -7.062485      8.031024      6.359981
  C      -6.122697      1.850924      6.328272
  N      -7.054154      2.453323      7.031886
  C      -8.344959      2.437375      6.487543
  O      -8.834830      1.526094      5.773974
  C      -9.133872      3.670281      6.852899
  C      -8.779095      4.486709      7.932443
  C      -9.534240      5.621970      8.239231
  C     -10.631245      5.975451      7.461372
  C     -10.957265      5.166255      6.376886
  Br    -12.425231      5.680782      5.270168
  C     -10.241980      4.010320      6.067715
  H      -1.772500     -1.125687      5.129954
  H      -4.145969     -2.119136      1.416807
  H      -3.793960     -4.589204      1.279759
  H      -3.469701     -5.911734      3.358833
  H      -3.830075     -2.317182      5.712602
  H      -6.075968      3.807144      4.655023
  H      -9.495494      7.080454      4.060224
  H     -10.569176      9.141726      5.044765
  H      -9.404776     10.466135      6.895846
  H      -6.080998      7.713946      6.720299
  H      -6.357717      1.391305      5.357081
  H      -7.914500      4.211796      8.526743
  H      -9.263450      6.251125      9.083060
  H     -11.213957      6.872604      7.684217
  H     -10.498693      3.383158      5.215971
  N      -2.168775      2.670373      3.836957
  N      -1.369870      2.981570      2.961476
  H      -0.707889      2.204313      2.719396
74
Coordinates from ORCA-job orca E -13838.417042663867
  N      -1.941926      0.885963      5.826885
  Mo     -3.380808      2.262150      5.094034
  N      -4.807825      1.865378      6.661813
  C      -4.473966      2.541754      7.917166
  C      -2.969081      2.581453      8.059842
  N      -2.325403      3.164473      6.831084
  C      -0.885848      2.774580      6.769227
  C      -0.778268      1.250437      6.583615
  C      -2.488511      4.671325      6.827555
  C      -3.033980      5.147916      5.492266
  N      -4.092983      4.210948      5.125898
  H       0.153070      1.006047      6.056868
  H      -0.760478      0.726035      7.549290
  H      -0.452791      3.298244      5.908775
  H      -0.370874      3.106369      7.684051
  H      -3.434643      6.167751      5.581348
  H      -2.254612      5.135577      4.715464
  H      -3.213306      4.913029      7.614146
  H      -1.529875      5.141395      7.086145
  H      -4.901433      2.014537      8.784562
  H      -4.923533      3.551015      7.929330
  H      -2.593548      1.559575      8.178429
  H      -2.650939      3.170798      8.935154
  C      -2.317352     -0.168821      5.154891
  N      -3.435289      0.158548      4.478120
  C      -4.205991     -0.587371      3.625351
  O      -5.036042     -0.034091      2.903902
  C      -3.993336     -2.066951      3.602555
  C      -4.025544     -2.732163      2.373947
  C      -3.843518     -4.107430      2.323603
  C      -3.648746     -4.838014      3.490405
  C      -3.643136     -4.165602      4.706026
  Br     -3.403743     -5.147267      6.313596
  C      -3.808874     -2.789889      4.781026
  C      -5.353526      4.614699      4.946153
  N      -5.762898      5.848752      5.116138
  C      -7.060539      6.104859      4.684576
  O      -7.660335      5.463832      3.821787
  C      -7.706320      7.290978      5.336977
  C      -8.901482      7.785080      4.834726
  C      -9.533260      8.868182      5.442331
  C      -8.998632      9.453540      6.574143
  C      -7.817485      8.937857      7.070752
  Br     -7.086250      9.709116      8.641733
  C      -7.154407      7.877997      6.465374
  C      -6.113393      1.873303      6.326733
  N      -7.037095      2.484014      7.011682
  C      -8.314373      2.464923      6.462739
  O      -8.789501      1.537613      5.757295
  C      -9.116472      3.692967      6.814427
  C      -8.774009      4.518460      7.889476
  C      -9.543111      5.645934      8.184348
  C     -10.643968      5.980885      7.398960
  C     -10.955790      5.165181      6.318974
  Br    -12.424931      5.659058      5.201001
  C     -10.223670      4.019781      6.022700
  H      -1.781781     -1.125823      5.133537
  H      -4.195169     -2.158604      1.469017
  H      -3.855594     -4.625823      1.367804
  H      -3.512328     -5.914299      3.454824
  H      -3.831360     -2.292179      5.746257
  H      -6.062730      3.837743      4.622510
  H      -9.323386      7.301600      3.971349
  H     -10.461051      9.254164      5.047124
  H      -9.495281     10.292853      7.061398
  H      -6.228673      7.488694      6.855017
  H      -6.352611      1.402809      5.367343
  H      -7.907214      4.255973      8.489590
  H      -9.280716      6.283186      9.025398
  H     -11.239929      6.868547      7.612146
  H     -10.468535      3.390051      5.177708
  N      -2.176918      2.664175      3.807479
  N      -1.380042      2.979235      2.941973
  H      -0.721065      2.199281      2.684870
74
Coordinates from ORCA-job orca E -13838.417451419482
  N      -1.919587      0.883487      5.894521
  Mo     -3.325223      2.275590      5.109907
  N      -4.804573      1.898545      6.637525
  C      -4.501414      2.567102      7.903375
  C      -2.998900      2.596526      8.090725
  N      -2.311672      3.171365      6.878069
  C      -0.871225      2.763281      6.861462
  C      -0.771748      1.236839      6.687160
  C      -2.462251      4.680052      6.861064
  C      -2.967982      5.155451      5.507739
  N      -4.023690      4.226390      5.116652
  H       0.179439      0.978146      6.188795
  H      -0.789731      0.716955      7.660650
  H      -0.405082      3.277743      6.011105
  H      -0.381768      3.094066      7.791270
  H      -3.363630      6.179040      5.579969
  H      -2.166892      5.131705      4.752621
  H      -3.205193      4.932076      7.628413
  H      -1.504770      5.142818      7.142732
  H      -4.957531      2.039605      8.758103
  H      -4.941537      3.580829      7.905136
  H      -2.635991      1.570519      8.221625
  H      -2.699526      3.183272      8.972989
  C      -2.285410     -0.169339      5.212947
  N      -3.381622      0.170679      4.497644
  C      -4.147719     -0.549356      3.609696
  O      -4.935024      0.048701      2.868555
  C      -3.995037     -2.043987      3.553883
  C      -4.009757     -2.659214      2.288943
  C      -3.894067     -4.050787      2.188716
  C      -3.785822     -4.850212      3.343718
  C      -3.797303     -4.227757      4.597168
  Br     -3.680718     -5.304842      6.186807
  C      -3.895669     -2.834691      4.721497
  C      -5.276609      4.635064      4.904152
  N      -5.706710      5.868695      5.055208
  C      -7.005889      6.076139      4.604207
  O      -7.571594      5.388196      3.763447
  C      -7.717978      7.238492      5.222560
  C      -8.970087      7.626503      4.713930
  C      -9.672849      8.674056      5.291565
  C      -9.149259      9.338236      6.394940
  C      -7.906456      8.933254      6.895509
  Br     -7.184018      9.823876      8.428437
  C      -7.178138      7.902391      6.323168
  C      -6.097517      1.912489      6.299185
  N      -7.013914      2.511990      7.034235
  C      -8.317172      2.506846      6.544601
  O      -8.806829      1.644096      5.849373
  C      -9.094678      3.722278      6.934777
  C      -8.660177      4.578645      7.974116
  C      -9.396595      5.715042      8.295001
  C     -10.565196      6.019672      7.576052
  C     -10.976528      5.161443      6.535055
  Br    -12.544616      5.602870      5.511400
  C     -10.267476      4.017458      6.209920
  H      -1.753432     -1.132620      5.210056
  H      -4.115274     -2.033448      1.393623
  H      -3.893522     -4.529137      1.203678
  H      -3.704184     -5.940871      3.268922
  H      -3.938187     -2.377008      5.714235
  H      -5.971245      3.850663      4.571892
  H      -9.382533      7.079326      3.873571
  H     -10.649815      8.971938      4.894287
  H      -9.696945     10.152820      6.858828
  H      -6.204501      7.598164      6.716573
  H      -6.353107      1.452467      5.322047
  H      -7.737652      4.343106      8.518115
  H      -9.055834      6.388226      9.103197
  H     -11.138611      6.912503      7.810137
  H     -10.588110      3.352780      5.393955
  N      -2.059848      2.678343      3.859341
  N      -1.207236      3.018912      3.032071
  H      -0.550016      2.271800      2.788191
74
Coordinates from ORCA-job orca E -13838.419945987653
  N      -1.923512      0.880796      5.878085
  Mo     -3.318200      2.276804      5.080258
  N      -4.815099      1.907775      6.602554
  C      -4.513875      2.575462      7.870986
  C      -3.012216      2.597810      8.066035
  N      -2.315126      3.170450      6.855261
  C      -0.874334      2.758533      6.848332
  C      -0.778041      1.231707      6.676745
  C      -2.459932      4.680353      6.840170
  C      -2.960067      5.159374      5.486122
  N      -4.014673      4.230074      5.093305
  H       0.175465      0.968443      6.183390
  H      -0.802967      0.712662      7.651643
  H      -0.400513      3.270282      5.999739
  H      -0.389413      3.088579      7.781461
  H      -3.354954      6.183154      5.560921
  H      -2.158044      5.137677      4.731855
  H      -3.206531      4.934205      7.603479
  H      -1.502037      5.139434      7.127134
  H      -4.976280      2.049456      8.724048
  H      -4.951325      3.590634      7.871190
  H      -2.653742      1.570360      8.201178
  H      -2.718426      3.184303      8.950489
  C      -2.288966     -0.171269      5.193813
  N      -3.381007      0.172785      4.472311
  C      -4.143860     -0.550310      3.585505
  O      -4.936482      0.036312      2.843899
  C      -3.990891     -2.040218      3.556245
  C      -4.022233     -2.688015      2.315584
  C      -3.895572     -4.073511      2.252279
  C      -3.756989     -4.832721      3.418690
  C      -3.751818     -4.177225      4.646806
  Br     -3.589980     -5.196472      6.251612
  C      -3.863458     -2.791155      4.734599
  C      -5.271811      4.634465      4.897726
  N      -5.699108      5.867005      5.055678
  C      -7.015566      6.066536      4.639895
  O      -7.613550      5.363950      3.816129
  C      -7.703981      7.240735      5.269366
  C      -8.971900      7.621706      4.786455
  C      -9.653432      8.681522      5.373437
  C      -9.091086      9.367046      6.462434
  C      -7.833533      8.967870      6.939463
  Br     -7.069559      9.870631      8.454730
  C      -7.126104      7.925076      6.356114
  C      -6.111168      1.916641      6.261907
  N      -7.034797      2.510219      6.994422
  C      -8.343430      2.492312      6.506257
  O      -8.858950      1.587842      5.833129
  C      -9.127561      3.708648      6.895159
  C      -8.737741      4.517582      7.959314
  C      -9.485887      5.642693      8.288497
  C     -10.611733      5.994643      7.547680
  C     -10.974364      5.190102      6.478048
  Br    -12.482424      5.698873      5.422172
  C     -10.264600      4.044789      6.149449
  H      -1.761483     -1.137264      5.193913
  H      -4.148749     -2.092804      1.411286
  H      -3.907862     -4.578205      1.286947
  H      -3.663847     -5.917152      3.372479
  H      -3.890018     -2.306626      5.708376
  H      -5.974044      3.849115      4.577463
  H      -9.413458      7.058890      3.956915
  H     -10.642217      8.974730      4.996271
  H      -9.623863     10.189869      6.933560
  H      -6.142169      7.623397      6.730303
  H      -6.358142      1.457443      5.282924
  H      -7.849415      4.244748      8.522173
  H      -9.189548      6.265589      9.120739
  H     -11.191138      6.882936      7.788094
  H     -10.553163      3.416076      5.312707
  N      -2.036808      2.681016      3.842721
  N      -1.191131      3.023570      3.010363
  H      -0.554526      2.233546      2.734321
74
Coordinates from ORCA-job orca E -13838.417668663931
  N      -1.964069      0.874520      5.850128
  Mo     -3.393219      2.244692      5.083512
  N      -4.836613      1.880639      6.633163
  C      -4.506393      2.554873      7.890193
  C      -3.004055      2.592245      8.044114
  N      -2.349258      3.164349      6.818225
  C      -0.910708      2.773680      6.771863
  C      -0.803609      1.248833      6.605548
  C      -2.506505      4.671659      6.801329
  C      -3.057954      5.135639      5.463473
  N      -4.116535      4.191300      5.114262
  H       0.127525      0.996424      6.087359
  H      -0.790281      0.738321      7.576486
  H      -0.471638      3.286170      5.908655
  H      -0.402222      3.118079      7.685812
  H      -3.461262      6.155072      5.546050
  H      -2.282742      5.118790      4.683505
  H      -3.225511      4.923708      7.590244
  H      -1.544691      5.140051      7.049116
  H      -4.939120      2.027716      8.754322
  H      -4.953260      3.565099      7.905448
  H      -2.631615      1.571373      8.173435
  H      -2.692489      3.187066      8.918191
  C      -2.325489     -0.183804      5.178487
  N      -3.437208      0.135079      4.491231
  C      -4.196085     -0.606396      3.629622
  O      -5.021028     -0.050448      2.906292
  C      -3.969889     -2.080943      3.593071
  C      -3.989111     -2.736037      2.359106
  C      -3.787267     -4.105118      2.297534
  C      -3.585046     -4.838899      3.456966
  C      -3.593646     -4.176709      4.677256
  Br     -3.347011     -5.164205      6.275761
  C      -3.779592     -2.807839      4.763669
  C      -5.386446      4.587107      4.982193
  N      -5.787058      5.823544      5.152279
  C      -7.105158      6.072682      4.774303
  O      -7.759301      5.393940      3.961216
  C      -7.692038      7.307340      5.406769
  C      -8.902825      7.793153      4.938037
  C      -9.469349      8.936632      5.519831
  C      -8.851710      9.593200      6.594696
  C      -7.657009      9.083153      7.060840
  Br     -6.816111      9.945897      8.553135
  C      -7.059112      7.962695      6.478476
  C      -6.152065      1.852314      6.323666
  N      -7.084898      2.432653      7.031513
  C      -8.373744      2.373312      6.517171
  O      -8.828773      1.450925      5.842105
  C      -9.176233      3.613985      6.824832
  C      -8.800398      4.516604      7.840736
  C      -9.553368      5.673191      8.082440
  C     -10.673607      5.957062      7.301672
  C     -11.024568      5.058931      6.282979
  Br    -12.524191      5.478761      5.168993
  C     -10.306544      3.886439      6.041531
  H      -1.783084     -1.134720      5.164198
  H      -4.163874     -2.159104      1.460138
  H      -3.789114     -4.616128      1.338226
  H      -3.432589     -5.909739      3.412904
  H      -3.814657     -2.319132      5.732800
  H      -6.105835      3.805699      4.689874
  H      -9.384957      7.258493      4.117332
  H     -10.406885      9.318965      5.149622
  H      -9.296589     10.482321      7.061447
  H      -6.121180      7.579893      6.841155
  H      -6.390787      1.377889      5.368592
  H      -7.914015      4.298396      8.433307
  H      -9.260743      6.375144      8.875799
  H     -11.256769      6.867565      7.472575
  H     -10.585731      3.190161      5.246824
  N      -2.180260      2.666893      3.821406
  N      -1.378813      3.039746      2.988424
  H      -0.720978      2.305453      2.687274
74
Coordinates from ORCA-job orca E -13838.420836342950
  N      -1.948625      0.871359      5.913130
  Mo     -3.338456      2.259937      5.089034
  N      -4.830796      1.949158      6.619175
  C      -4.506979      2.628049      7.874037
  C      -3.004491      2.643177      8.054130
  N      -2.314417      3.186941      6.831187
  C      -0.879770      2.767935      6.820700
  C      -0.795314      1.235434      6.686667
  C      -2.448414      4.697867      6.784432
  C      -2.973428      5.148052      5.429398
  N      -4.038531      4.212332      5.077600
  H       0.145418      0.953686      6.191090
  H      -0.812666      0.742056      7.671811
  H      -0.413265      3.256021      5.954781
  H      -0.385369      3.120788      7.739822
  H      -3.364374      6.174278      5.488085
  H      -2.185776      5.106679      4.662352
  H      -3.172940      4.975749      7.559758
  H      -1.481531      5.154973      7.036095
  H      -4.964244      2.115821      8.735535
  H      -4.935933      3.646213      7.872640
  H      -2.651879      1.617162      8.205778
  H      -2.698025      3.245930      8.923980
  C      -2.313427     -0.190962      5.249109
  N      -3.405695      0.141275      4.529725
  C      -4.164183     -0.581420      3.645990
  O      -4.946792      0.008950      2.897938
  C      -3.979583     -2.067629      3.582607
  C      -3.964077     -2.678683      2.316530
  C      -3.815271     -4.062207      2.213639
  C      -3.704855     -4.856671      3.365275
  C      -3.747833     -4.238427      4.618371
  Br     -3.633947     -5.312230      6.205296
  C      -3.878007     -2.853743      4.745800
  C      -5.302671      4.617836      4.927401
  N      -5.710822      5.855578      5.085010
  C      -7.020979      6.087841      4.674158
  O      -7.625961      5.418792      3.836844
  C      -7.678614      7.270645      5.317167
  C      -8.932908      7.686204      4.857284
  C      -9.583615      8.756216      5.460460
  C      -9.005023      9.412100      6.543728
  C      -7.761004      8.979388      6.996282
  Br     -6.963758      9.855536      8.497241
  C      -7.082995      7.928348      6.395818
  C      -6.138443      1.927259      6.308671
  N      -7.052678      2.514100      7.027003
  C      -8.356023      2.453991      6.548282
  O      -8.851137      1.500779      5.917814
  C      -9.156178      3.678768      6.883231
  C      -8.753166      4.569251      7.892468
  C      -9.516853      5.698585      8.169877
  C     -10.674706      5.969254      7.429994
  C     -11.049749      5.085331      6.415537
  Br    -12.601017      5.486959      5.356784
  C     -10.321564      3.938316      6.140595
  H      -1.783354     -1.153878      5.260089
  H      -4.071748     -2.055496      1.423919
  H      -3.790767     -4.537762      1.228316
  H      -3.598352     -5.941053      3.289219
  H      -3.947095     -2.400506      5.738482
  H      -6.017899      3.835518      4.632091
  H      -9.387931      7.146690      4.032747
  H     -10.560728      9.077584      5.101080
  H      -9.513946     10.242824      7.027683
  H      -6.108574      7.602660      6.750373
  H      -6.397269      1.456971      5.355268
  H      -7.839981      4.359464      8.453733
  H      -9.205605      6.388749      8.959451
  H     -11.267346      6.858031      7.628244
  H     -10.621748      3.249304      5.352187
  N      -2.077693      2.648242      3.849665
  N      -1.237071      3.019695      3.040028
  H      -0.598518      2.260322      2.729018
74
Coordinates from ORCA-job orca E -13838.419154884843
  N      -1.924019      0.875528      5.897152
  Mo     -3.293073      2.277834      5.063639
  N      -4.822792      1.918749      6.557425
  C      -4.537453      2.576603      7.836627
  C      -3.039881      2.596003      8.057625
  N      -2.317631      3.167278      6.858545
  C      -0.877329      2.748703      6.878221
  C      -0.785159      1.223801      6.710542
  C      -2.452302      4.678026      6.843215
  C      -2.936815      5.161024      5.484368
  N      -3.987034      4.233331      5.079833
  H       0.175449      0.954557      6.231016
  H      -0.825305      0.708438      7.686297
  H      -0.385858      3.255742      6.038355
  H      -0.406724      3.077856      7.818416
  H      -3.331186      6.184916      5.556253
  H      -2.126640      5.139450      4.739256
  H      -3.204487      4.936414      7.599386
  H      -1.493042      5.129592      7.139594
  H      -5.014286      2.045431      8.679612
  H      -4.970942      3.594106      7.839280
  H      -2.686222      1.568390      8.199919
  H      -2.761157      3.180920      8.947511
  C      -2.280140     -0.174543      5.203692
  N      -3.358025      0.175243      4.461247
  C      -4.111049     -0.537394      3.555554
  O      -4.899526      0.062258      2.816002
  C      -3.985822     -2.029767      3.534284
  C      -4.044950     -2.686062      2.303266
  C      -3.941987     -4.073132      2.249624
  C      -3.796723     -4.824867      3.415922
  C      -3.761268     -4.160137      4.634353
  Br     -3.583594     -5.166291      6.237650
  C      -3.851542     -2.772995      4.712903
  C      -5.248975      4.632217      4.899093
  N      -5.688533      5.859120      5.069423
  C      -6.997631      6.057537      4.635486
  O      -7.572577      5.358886      3.799645
  C      -7.712482      7.215589      5.263663
  C      -8.978304      7.586220      4.766803
  C      -9.681788      8.636113      5.345174
  C      -9.145791      9.319707      6.439283
  C      -7.890077      8.931043      6.930463
  Br     -7.156503      9.840762      8.451295
  C      -7.160864      7.898124      6.355559
  C      -6.118467      1.917197      6.224003
  N      -7.045713      2.487161      6.991112
  C      -8.363556      2.467894      6.535828
  O      -8.878514      1.590755      5.867266
  C      -9.132490      3.697240      6.929211
  C      -8.698222      4.539461      7.961855
  C      -9.412983      5.696218      8.282160
  C     -10.552460      6.043370      7.563661
  C     -10.964673      5.200382      6.528502
  Br    -12.494972      5.698667      5.503829
  C     -10.285941      4.026975      6.209866
  H      -1.756990     -1.142117      5.210225
  H      -4.176331     -2.096527      1.398956
  H      -3.977660     -4.584721      1.291833
  H      -3.720330     -5.910474      3.376656
  H      -3.853563     -2.280758      5.679704
  H      -5.945154      3.847689      4.568851
  H      -9.398255      7.024701      3.932494
  H     -10.669177      8.921386      4.956613
  H      -9.694267     10.136487      6.903486
  H      -6.176478      7.606746      6.739795
  H      -6.364163      1.465969      5.222421
  H      -7.795303      4.274397      8.502924
  H      -9.076229      6.351772      9.087364
  H     -11.105668      6.957063      7.795679
  H     -10.612432      3.370333      5.400696
  N      -1.978560      2.703837      3.860179
  N      -1.119109      3.083425      3.050338
  H      -0.499264      2.291439      2.726764
74
Coordinates from ORCA-job orca E -13838.421933346577
  N      -1.942473      0.876751      5.908017
  Mo     -3.317195      2.267777      5.064961
  N      -4.828267      1.947641      6.578174
  C      -4.523864      2.625598      7.839214
  C      -3.024449      2.641761      8.041520
  N      -2.316167      3.188797      6.827996
  C      -0.880213      2.767526      6.836635
  C      -0.794865      1.237592      6.696398
  C      -2.445362      4.699809      6.787596
  C      -2.951767      5.158275      5.428220
  N      -4.010826      4.224408      5.058081
  H       0.153275      0.957056      6.209360
  H      -0.822634      0.740307      7.679864
  H      -0.399705      3.258224      5.980543
  H      -0.397676      3.114859      7.764208
  H      -3.343797      6.183967      5.488227
  H      -2.154154      5.122148      4.671075
  H      -3.181068      4.975681      7.553444
  H      -1.480044      5.152581      7.055958
  H      -4.992366      2.110816      8.694543
  H      -4.953425      3.643681      7.833259
  H      -2.672976      1.615771      8.197229
  H      -2.732835      3.242556      8.917335
  C      -2.300929     -0.183392      5.235153
  N      -3.385188      0.152250      4.501957
  C      -4.137369     -0.568107      3.608429
  O      -4.919030      0.024022      2.859392
  C      -3.982992     -2.056418      3.572334
  C      -4.005433     -2.696326      2.327410
  C      -3.879909     -4.080858      2.255650
  C      -3.751651     -4.846651      3.417338
  C      -3.754881     -4.198811      4.649283
  Br     -3.608260     -5.228545      6.248362
  C      -3.864987     -2.813818      4.745745
  C      -5.277211      4.625191      4.912580
  N      -5.696824      5.857066      5.084814
  C      -7.017985      6.073151      4.692768
  O      -7.634170      5.386854      3.868297
  C      -7.678304      7.253099      5.341069
  C      -8.943390      7.655313      4.888702
  C      -9.593897      8.728103      5.491206
  C      -9.003176      9.402974      6.565656
  C      -7.749544      8.981500      7.012441
  Br     -6.942603      9.874467      8.504858
  C      -7.072410      7.926738      6.412599
  C      -6.130891      1.921568      6.257633
  N      -7.056968      2.499041      6.988920
  C      -8.365272      2.440148      6.520926
  O      -8.861716      1.505544      5.885693
  C      -9.164990      3.661625      6.867373
  C      -8.761530      4.540675      7.879335
  C      -9.519347      5.672997      8.163353
  C     -10.670240      5.960155      7.426009
  C     -11.047629      5.085497      6.409584
  Br    -12.590775      5.506996      5.356299
  C     -10.326421      3.934316      6.128818
  H      -1.774400     -1.148103      5.247581
  H      -4.125222     -2.095160      1.426934
  H      -3.886044     -4.579456      1.287057
  H      -3.660276     -5.930716      3.365014
  H      -3.900406     -2.336091      5.722738
  H      -5.988711      3.841350      4.612275
  H      -9.405269      7.103160      4.068913
  H     -10.578908      9.040130      5.136929
  H      -9.510627     10.237655      7.048125
  H      -6.090493      7.609703      6.762153
  H      -6.378892      1.448000      5.291484
  H      -7.851814      4.319897      8.436733
  H      -9.209112      6.353261      8.954835
  H     -11.255898      6.854645      7.627666
  H     -10.628335      3.251215      5.337553
  N      -2.031850      2.672250      3.844237
  N      -1.185893      3.060109      3.040942
  H      -0.548040      2.314497      2.721727
74
Coordinates from ORCA-job orca E -13838.420721159640
  N      -1.957568      0.877258      5.912846
  Mo     -3.338685      2.262611      5.082059
  N      -4.822315      1.942958      6.617826
  C      -4.503918      2.627872      7.871226
  C      -3.002053      2.647211      8.051361
  N      -2.313221      3.191785      6.828645
  C      -0.880139      2.771388      6.816928
  C      -0.799219      1.240139      6.679603
  C      -2.442980      4.702261      6.787977
  C      -2.966174      5.157645      5.433753
  N      -4.026342      4.220325      5.076799
  H       0.136222      0.957708      6.178243
  H      -0.811526      0.744976      7.662046
  H      -0.413196      3.259928      5.952728
  H      -0.384040      3.121550      7.735545
  H      -3.359807      6.182324      5.495903
  H      -2.177724      5.122433      4.667790
  H      -3.168493      4.978776      7.562362
  H      -1.475582      5.156297      7.042236
  H      -4.960704      2.116817      8.733199
  H      -4.936059      3.644886      7.866933
  H      -2.646032      1.623331      8.204287
  H      -2.699075      3.252262      8.921048
  C      -2.324451     -0.187169      5.251988
  N      -3.414695      0.143702      4.531612
  C      -4.168147     -0.581638      3.646089
  O      -4.940195      0.005962      2.886621
  C      -3.985132     -2.068542      3.592821
  C      -3.972424     -2.690065      2.330830
  C      -3.821952     -4.073349      2.237117
  C      -3.706763     -4.857255      3.393754
  C      -3.746414     -4.228761      4.642967
  Br     -3.623421     -5.288001      6.236222
  C      -3.878205     -2.844207      4.761122
  C      -5.294345      4.619266      4.938844
  N      -5.710713      5.852048      5.112523
  C      -7.020437      6.081861      4.697263
  O      -7.617116      5.416634      3.847257
  C      -7.685807      7.257818      5.348886
  C      -8.934681      7.676405      4.881416
  C      -9.587024      8.748455      5.485857
  C      -9.014711      9.403927      6.577712
  C      -7.777681      8.965947      7.039462
  Br     -6.992409      9.836954      8.553381
  C      -7.098414      7.912774      6.437874
  C      -6.129563      1.914174      6.297313
  N      -7.054161      2.499117      7.006833
  C      -8.348596      2.442889      6.514992
  O      -8.820774      1.518071      5.851993
  C      -9.152050      3.670583      6.855532
  C      -8.753762      4.561339      7.869015
  C      -9.508283      5.704269      8.143407
  C     -10.653026      5.987081      7.395806
  C     -11.027339      5.099567      6.379661
  Br    -12.565144      5.514151      5.313837
  C     -10.306859      3.940708      6.107091
  H      -1.799896     -1.151489      5.260733
  H      -4.082845     -2.073976      1.434425
  H      -3.799242     -4.556739      1.254664
  H      -3.598239     -5.941100      3.324949
  H      -3.943473     -2.382365      5.751023
  H      -6.006220      3.837373      4.633854
  H      -9.383050      7.139048      4.048016
  H     -10.558659      9.073571      5.119684
  H      -9.523985     10.238105      7.061171
  H      -6.128864      7.583765      6.798700
  H      -6.379418      1.430595      5.346925
  H      -7.847592      4.344589      8.433221
  H      -9.197901      6.397800      8.934576
  H     -11.237309      6.887903      7.590185
  H     -10.604856      3.249628      5.316298
  N      -2.089513      2.657883      3.838986
  N      -1.275101      3.040089      3.011933
  H      -0.679477      2.234155      2.616955
74
Coordinates from ORCA-job orca E -13838.422302561397
  N      -1.956977      0.868776      5.927471
  Mo     -3.317253      2.260776      5.061436
  N      -4.841010      1.964124      6.567119
  C      -4.533202      2.641778      7.828179
  C      -3.034710      2.652095      8.034815
  N      -2.319840      3.189565      6.821700
  C      -0.886525      2.762540      6.839067
  C      -0.808549      1.231097      6.712775
  C      -2.442040      4.700985      6.772412
  C      -2.949627      5.152929      5.410973
  N      -4.009607      4.217924      5.045825
  H       0.137287      0.941280      6.229422
  H      -0.839854      0.742983      7.699996
  H      -0.401129      3.243379      5.980355
  H      -0.405922      3.116247      7.765021
  H      -3.340608      6.179238      5.465813
  H      -2.152515      5.112008      4.654061
  H      -3.173493      4.985490      7.538916
  H      -1.473736      5.150433      7.034185
  H      -5.006217      2.130476      8.682603
  H      -4.957365      3.662602      7.821933
  H      -2.688201      1.625805      8.197708
  H      -2.743482      3.256924      8.908260
  C      -2.314234     -0.193763      5.258768
  N      -3.392307      0.142098      4.517690
  C      -4.136473     -0.574477      3.616666
  O      -4.905027      0.021570      2.857752
  C      -3.973895     -2.061585      3.571402
  C      -3.975367     -2.692894      2.319700
  C      -3.841483     -4.076094      2.239301
  C      -3.726523     -4.848980      3.398430
  C      -3.750505     -4.209793      4.636651
  Br     -3.623970     -5.250775      6.232734
  C      -3.868088     -2.826207      4.741911
  C      -5.278233      4.617935      4.915686
  N      -5.694853      5.849876      5.092601
  C      -7.006915      6.079989      4.687589
  O      -7.606307      5.416128      3.842601
  C      -7.671181      7.253847      5.342143
  C      -8.934978      7.656680      4.894548
  C      -9.588473      8.724424      5.502987
  C      -9.001060      9.393284      6.578019
  C      -7.747687      8.972793      7.019239
  Br     -6.938330      9.866870      8.507881
  C      -7.068370      7.922251      6.414073
  C      -6.147604      1.927795      6.259348
  N      -7.070383      2.497129      6.998103
  C      -8.382326      2.426021      6.546029
  O      -8.883357      1.478109      5.928411
  C      -9.178700      3.655773      6.884200
  C      -8.758122      4.557996      7.874442
  C      -9.505087      5.704410      8.146651
  C     -10.662552      5.981564      7.417884
  C     -11.059488      5.081865      6.424680
  Br    -12.613617      5.489012      5.382660
  C     -10.349214      3.916805      6.157107
  H      -1.791919     -1.160101      5.276171
  H      -4.085053     -2.085656      1.421270
  H      -3.831019     -4.567968      1.265592
  H      -3.629586     -5.932180      3.339662
  H      -3.920289     -2.355642      5.723519
  H      -5.991321      3.836693      4.614973
  H      -9.394475      7.109088      4.074415
  H     -10.572929      9.036058      5.152752
  H      -9.510092     10.224976      7.064224
  H      -6.085797      7.607228      6.758656
  H      -6.400123      1.455455      5.294188
  H      -7.841463      4.346804      8.422790
  H      -9.178484      6.405599      8.919907
  H     -11.238569      6.887755      7.607852
  H     -10.666698      3.214961      5.385049
  N      -2.028418      2.664342      3.850059
  N      -1.186049      3.072065      3.056206
  H      -0.567393      2.317702      2.689518
74
Coordinates from ORCA-job orca E -13838.421758355926
  N      -1.942362      0.890691      5.912451
  Mo     -3.295949      2.283829      5.048572
  N      -4.808722      1.966844      6.567248
  C      -4.515765      2.663050      7.819368
  C      -3.017080      2.675645      8.032043
  N      -2.297791      3.210514      6.817982
  C      -0.865264      2.776215      6.836490
  C      -0.791110      1.245458      6.700028
  C      -2.412437      4.722249      6.772721
  C      -2.903928      5.181492      5.407465
  N      -3.961436      4.251161      5.029579
  H       0.154922      0.956266      6.212161
  H      -0.822130      0.749298      7.684619
  H      -0.374329      3.260526      5.982525
  H      -0.385393      3.121304      7.766254
  H      -3.292501      6.208677      5.462514
  H      -2.100053      5.141891      4.657085
  H      -3.152926      5.007285      7.530258
  H      -1.445131      5.166584      7.048106
  H      -4.993709      2.161386      8.677613
  H      -4.941759      3.681996      7.794961
  H      -2.670212      1.649960      8.199777
  H      -2.731048      3.283873      8.904359
  C      -2.306751     -0.172250      5.245561
  N      -3.385065      0.165908      4.504100
  C      -4.130928     -0.555149      3.603521
  O      -4.892106      0.039350      2.835029
  C      -4.002720     -2.046240      3.590416
  C      -4.027216     -2.703869      2.355917
  C      -3.930802     -4.091563      2.306687
  C      -3.829676     -4.842721      3.480864
  C      -3.829635     -4.176827      4.702107
  Br     -3.719290     -5.185334      6.317215
  C      -3.911099     -2.788595      4.776078
  C      -5.229675      4.648914      4.890956
  N      -5.659176      5.875914      5.076711
  C      -6.991369      6.074646      4.699566
  O      -7.616861      5.376695      3.876810
  C      -7.662413      7.233875      5.373506
  C      -8.937820      7.625569      4.934003
  C      -9.602121      8.672729      5.562565
  C      -9.015974      9.331273      6.650452
  C      -7.752212      8.920032      7.084408
  Br     -6.957170      9.781944      8.598703
  C      -7.060216      7.892692      6.458022
  C      -6.102667      1.936486      6.223913
  N      -7.039431      2.525220      6.926691
  C      -8.335586      2.468806      6.437334
  O      -8.810578      1.551998      5.771701
  C      -9.154558      3.670435      6.801872
  C      -8.765888      4.535990      7.829042
  C      -9.549359      5.639342      8.135106
  C     -10.711443      5.912453      7.403271
  C     -11.071352      5.055361      6.370029
  Br    -12.628798      5.461115      5.325460
  C     -10.322778      3.933140      6.066768
  H      -1.792276     -1.143768      5.258280
  H      -4.126614     -2.113521      1.445885
  H      -3.939351     -4.603893      1.346276
  H      -3.761664     -5.929265      3.446149
  H      -3.945236     -2.295817      5.744559
  H      -5.939095      3.862960      4.587216
  H      -9.396051      7.085470      4.102433
  H     -10.595186      8.976635      5.217960
  H      -9.534479     10.144737      7.153309
  H      -6.072521      7.580549      6.799642
  H      -6.338679      1.440688      5.266187
  H      -7.848434      4.324452      8.381754
  H      -9.251673      6.307512      8.938739
  H     -11.317063      6.784972      7.620489
  H     -10.609344      3.262058      5.262132
  N      -2.009264      2.677736      3.822794
  N      -1.178892      3.064828      3.002211
  H      -0.554295      2.316425      2.650162
74
Coordinates from ORCA-job orca E -13838.422514753549
  N      -1.953811      0.877865      5.932710
  Mo     -3.303178      2.269399      5.058743
  N      -4.821114      1.968424      6.572110
  C      -4.520388      2.660809      7.825849
  C      -3.022254      2.671982      8.035608
  N      -2.304617      3.202927      6.820713
  C      -0.873330      2.769237      6.840385
  C      -0.801130      1.237709      6.714040
  C      -2.419216      4.714683      6.770787
  C      -2.919273      5.168520      5.406983
  N      -3.977070      4.234975      5.036529
  H       0.141864      0.944888      6.226526
  H      -0.829874      0.748842      7.700940
  H      -0.383882      3.248037      5.982959
  H      -0.392200      3.120759      7.766841
  H      -3.309134      6.195303      5.460354
  H      -2.118873      5.127597      4.653427
  H      -3.154115      5.002541      7.532537
  H      -1.450186      5.159481      7.037870
  H      -4.996119      2.158764      8.684366
  H      -4.944700      3.681172      7.806894
  H      -2.675958      1.646805      8.204992
  H      -2.733848      3.282140      8.906198
  C      -2.316415     -0.185985      5.267591
  N      -3.392904      0.151388      4.524300
  C      -4.132877     -0.564577      3.616395
  O      -4.887386      0.036402      2.845721
  C      -3.988164     -2.055706      3.578623
  C      -3.990065     -2.691116      2.326783
  C      -3.876001     -4.078849      2.250429
  C      -3.780837     -4.852543      3.414476
  C      -3.803746     -4.209284      4.653213
  Br     -3.703343     -5.250529      6.254903
  C      -3.901581     -2.820868      4.754348
  C      -5.247364      4.629980      4.907126
  N      -5.675394      5.858440      5.090213
  C      -6.993422      6.071169      4.687595
  O      -7.590862      5.393980      3.841840
  C      -7.671071      7.237794      5.345613
  C      -8.933181      7.635765      4.885683
  C      -9.599709      8.697929      5.494114
  C      -9.027598      9.366322      6.581366
  C      -7.776776      8.948864      7.035923
  Br     -6.994647      9.833742      8.545211
  C      -7.084216      7.904497      6.430816
  C      -6.123889      1.927906      6.251272
  N      -7.056964      2.503932      6.976615
  C      -8.364069      2.436178      6.512567
  O      -8.854776      1.504253      5.871029
  C      -9.169779      3.655120      6.868313
  C      -8.766419      4.533643      7.879132
  C      -9.523183      5.668318      8.168918
  C     -10.672375      5.958943      7.436669
  C     -11.051800      5.083675      6.422585
  Br    -12.595361      5.509386      5.378010
  C     -10.331903      3.929523      6.136982
  H      -1.802955     -1.156837      5.280613
  H      -4.084823     -2.082931      1.424652
  H      -3.866113     -4.573534      1.276264
  H      -3.699863     -5.939476      3.358771
  H      -3.953755     -2.346617      5.736012
  H      -5.956220      3.844955      4.601494
  H      -9.379432      7.089367      4.054381
  H     -10.582202      9.006736      5.133526
  H      -9.546579     10.194054      7.067203
  H      -6.104457      7.590671      6.786510
  H      -6.364826      1.439454      5.290208
  H      -7.856113      4.311688      8.429763
  H      -9.211479      6.349627      8.958219
  H     -11.254963      6.857710      7.639204
  H     -10.634089      3.246191      5.346960
  N      -2.019457      2.668200      3.840293
  N      -1.191755      3.071902      3.028044
  H      -0.569395      2.334578      2.659887
74
Coordinates from ORCA-job orca E -13838.421435076263
  N      -1.970575      0.869387      5.934267
  Mo     -3.296870      2.271304      5.035423
  N      -4.844165      1.997102      6.528387
  C      -4.539256      2.677029      7.790490
  C      -3.042927      2.671810      8.013759
  N      -2.309668      3.196674      6.805777
  C      -0.881843      2.753595      6.841709
  C      -0.821314      1.221315      6.723317
  C      -2.413974      4.708747      6.751319
  C      -2.909629      5.161927      5.385345
  N      -3.971520      4.232626      5.012100
  H       0.122391      0.917986      6.245292
  H      -0.863757      0.737406      7.711830
  H      -0.380475      3.223868      5.986509
  H      -0.407933      3.105411      7.771303
  H      -3.295063      6.190367      5.436473
  H      -2.107489      5.115719      4.634558
  H      -3.145524      5.005482      7.512857
  H      -1.441720      5.148314      7.014777
  H      -5.027747      2.174108      8.641047
  H      -4.951216      3.703619      7.776126
  H      -2.709917      1.642463      8.186634
  H      -2.755917      3.278713      8.887507
  C      -2.330523     -0.192295      5.265811
  N      -3.396693      0.151329      4.511192
  C      -4.129176     -0.561024      3.599907
  O      -4.877839      0.035638      2.823566
  C      -3.984985     -2.046722      3.580288
  C      -3.991237     -2.703983      2.347080
  C      -3.870397     -4.085466      2.297743
  C      -3.762481     -4.829445      3.468585
  C      -3.780867     -4.163851      4.687586
  Br     -3.661872     -5.164471      6.299781
  C      -3.886837     -2.782483      4.762229
  C      -5.240684      4.635669      4.900692
  N      -5.652804      5.863508      5.099558
  C      -6.954800      6.114898      4.685931
  O      -7.531214      5.500294      3.802896
  C      -7.628073      7.261019      5.372839
  C      -8.901696      7.656041      4.949227
  C      -9.563832      8.695762      5.590695
  C      -8.971586      9.347174      6.671770
  C      -7.706268      8.938004      7.086901
  Br     -6.883405      9.818585      8.578426
  C      -7.021338      7.911548      6.451419
  C      -6.148119      1.953739      6.217179
  N      -7.076428      2.517740      6.944102
  C      -8.382987      2.428391      6.489691
  O      -8.873015      1.469260      5.869252
  C      -9.202745      3.637662      6.837019
  C      -8.776565      4.563937      7.813146
  C      -9.545901      5.691735      8.093031
  C     -10.735199      5.922845      7.386435
  C     -11.139813      4.997607      6.408924
  Br    -12.740288      5.341144      5.397797
  C     -10.403472      3.853171      6.133499
  H      -1.822395     -1.166119      5.285263
  H      -4.093951     -2.118199      1.439163
  H      -3.863918     -4.598013      1.338871
  H      -3.674904     -5.910644      3.434000
  H      -3.933956     -2.290084      5.729174
  H      -5.957866      3.863741      4.593054
  H      -9.364478      7.122159      4.123326
  H     -10.557923      8.998136      5.260650
  H      -9.485701     10.158521      7.182123
  H      -6.028776      7.606214      6.775358
  H      -6.396406      1.475586      5.255769
  H      -7.835283      4.388164      8.342451
  H      -9.211439      6.414274      8.853526
  H     -11.330358      6.812888      7.580611
  H     -10.725976      3.130424      5.375524
  N      -1.994990      2.668580      3.832950
  N      -1.162062      3.093623      3.041899
  H      -0.559331      2.335112      2.630020
74
Coordinates from ORCA-job orca E -13838.422927206018
  N      -1.969781      0.870887      5.957882
  Mo     -3.292138      2.266291      5.041003
  N      -4.842383      2.007918      6.531344
  C      -4.544968      2.700305      7.786192
  C      -3.049708      2.698793      8.014923
  N      -2.310314      3.210227      6.804455
  C      -0.882721      2.764786      6.850396
  C      -0.822011      1.230453      6.746859
  C      -2.411986      4.722766      6.733210
  C      -2.905879      5.162159      5.361510
  N      -3.967757      4.228956      4.997781
  H       0.123730      0.921867      6.273644
  H      -0.866308      0.755779      7.740891
  H      -0.377479      3.226813      5.992306
  H      -0.412115      3.126098      7.778955
  H      -3.291616      6.191277      5.401885
  H      -2.103033      5.108228      4.611682
  H      -3.143816      5.028611      7.491262
  H      -1.438982      5.162991      6.993346
  H      -5.035949      2.205894      8.640468
  H      -4.957875      3.725160      7.760321
  H      -2.716600      1.671747      8.199811
  H      -2.766618      3.314838      8.883017
  C      -2.325500     -0.195033      5.293975
  N      -3.389483      0.143167      4.532550
  C      -4.115887     -0.567169      3.612253
  O      -4.854682      0.038299      2.830707
  C      -3.976355     -2.056493      3.577065
  C      -3.965807     -2.694060      2.328784
  C      -3.852037     -4.079828      2.257393
  C      -3.768995     -4.848784      3.422124
  C      -3.804270     -4.203134      4.656699
  Br     -3.720531     -5.237672      6.259487
  C      -3.902775     -2.817091      4.753230
  C      -5.239749      4.627754      4.893152
  N      -5.656408      5.858338      5.079947
  C      -6.977297      6.082902      4.695195
  O      -7.589180      5.415463      3.852827
  C      -7.639178      7.246032      5.371800
  C      -8.914153      7.640372      4.948971
  C      -9.566595      8.696627      5.578979
  C      -8.967172      9.361682      6.650882
  C      -7.702573      8.949548      7.067222
  Br     -6.879269      9.834511      8.552665
  C      -7.023712      7.911631      6.440057
  C      -6.147652      1.951708      6.226382
  N      -7.077612      2.513400      6.963794
  C      -8.392441      2.416821      6.527034
  O      -8.885745      1.461140      5.921405
  C      -9.204665      3.635199      6.863845
  C      -8.784817      4.552508      7.838250
  C      -9.548530      5.685453      8.110354
  C     -10.722618      5.934568      7.395641
  C     -11.118888      5.020460      6.418101
  Br    -12.695959      5.390616      5.394516
  C     -10.391497      3.867847      6.151883
  H      -1.816173     -1.168378      5.319180
  H      -4.050219     -2.089354      1.425808
  H      -3.832519     -4.576445      1.286437
  H      -3.687918     -5.933880      3.370221
  H      -3.964934     -2.341031      5.731326
  H      -5.957460      3.845537      4.603721
  H      -9.381594      7.096499      4.129835
  H     -10.559603      9.001688      5.247923
  H      -9.475753     10.183277      7.154068
  H      -6.033401      7.602086      6.766061
  H      -6.396193      1.465986      5.269241
  H      -7.855505      4.362472      8.374380
  H      -9.222518      6.397753      8.870698
  H     -11.310945      6.831506      7.582297
  H     -10.708759      3.152669      5.392773
  N      -1.985705      2.658607      3.842903
  N      -1.145294      3.090653      3.057255
  H      -0.546134      2.347021      2.640297
74
Coordinates from ORCA-job orca E -13838.422755677306
  N      -1.959362      0.885309      5.937117
  Mo     -3.280799      2.283688      5.043180
  N      -4.805737      1.989740      6.556578
  C      -4.508005      2.693060      7.805864
  C      -3.010907      2.695003      8.023886
  N      -2.283487      3.216441      6.810352
  C      -0.857362      2.768657      6.837403
  C      -0.800687      1.236703      6.713969
  C      -2.382076      4.728757      6.759230
  C      -2.870093      5.186282      5.391968
  N      -3.928628      4.258981      5.011874
  H       0.136787      0.934491      6.223411
  H      -0.830820      0.749231      7.700527
  H      -0.358841      3.240856      5.982414
  H      -0.376782      3.116603      7.764833
  H      -3.254558      6.214987      5.442758
  H      -2.064482      5.141788      4.644507
  H      -3.118117      5.024954      7.516224
  H      -1.409840      5.163272      7.030922
  H      -4.992773      2.202378      8.665669
  H      -4.924194      3.717162      7.775436
  H      -2.671969      1.668725      8.200423
  H      -2.723836      3.308497      8.892859
  C      -2.331081     -0.178764      5.275625
  N      -3.400128      0.165080      4.525314
  C      -4.131237     -0.548992      3.607971
  O      -4.861465      0.053994      2.816630
  C      -4.011582     -2.041638      3.594248
  C      -4.016668     -2.698112      2.355391
  C      -3.926345     -4.087407      2.304117
  C      -3.851547     -4.841180      3.480311
  C      -3.870632     -4.176574      4.705710
  Br     -3.797864     -5.189767      6.323549
  C      -3.945371     -2.786707      4.781877
  C      -5.199457      4.653611      4.887330
  N      -5.634861      5.875616      5.090661
  C      -6.948870      6.091197      4.677538
  O      -7.523636      5.445328      3.797669
  C      -7.654230      7.217604      5.369643
  C      -8.933326      7.590900      4.925702
  C      -9.627855      8.610666      5.567047
  C      -9.065866      9.262139      6.669978
  C      -7.796522      8.871489      7.106753
  Br     -7.025898      9.736346      8.634709
  C      -7.077310      7.867985      6.470407
  C      -6.103754      1.945473      6.222245
  N      -7.041857      2.529397      6.926160
  C      -8.336470      2.461355      6.442657
  O      -8.807620      1.533617      5.776486
  C      -9.160811      3.666818      6.812983
  C      -8.769969      4.542497      7.833954
  C      -9.544344      5.662125      8.137569
  C     -10.700407      5.939974      7.409334
  C     -11.066665      5.069813      6.384962
  Br    -12.620025      5.480589      5.346452
  C     -10.327192      3.931569      6.084766
  H      -1.830716     -1.156248      5.289880
  H      -4.095487     -2.104715      1.443688
  H      -3.919319     -4.598754      1.340244
  H      -3.789123     -5.929040      3.444105
  H      -3.995440     -2.294746      5.753203
  H      -5.904499      3.872787      4.566313
  H      -9.371793      7.056491      4.081217
  H     -10.625075      8.898176      5.220136
  H      -9.606077     10.056915      7.181222
  H      -6.083188      7.574718      6.812799
  H      -6.335181      1.443763      5.261739
  H      -7.854517      4.330012      8.380894
  H      -9.240490      6.342533      8.933678
  H     -11.298471      6.825870      7.622305
  H     -10.617005      3.253098      5.286536
  N      -1.999045      2.674545      3.824726
  N      -1.189912      3.083302      2.999083
  H      -0.576194      2.355977      2.605818
74
Coordinates from ORCA-job orca E -13838.423205698749
  N      -1.968416      0.882026      5.957325
  Mo     -3.272240      2.281112      5.035105
  N      -4.817157      2.011526      6.531085
  C      -4.526061      2.716158      7.781292
  C      -3.031519      2.712756      8.014277
  N      -2.288890      3.221477      6.804689
  C      -0.864823      2.767206      6.851251
  C      -0.813947      1.233907      6.741167
  C      -2.380753      4.733888      6.738658
  C      -2.864937      5.181235      5.365897
  N      -3.924481      4.252554      4.988751
  H       0.126509      0.923074      6.260583
  H      -0.854609      0.754791      7.731867
  H      -0.354701      3.229265      5.997295
  H      -0.392817      3.121067      7.781083
  H      -3.248595      6.210735      5.408333
  H      -2.057293      5.130037      4.621320
  H      -3.115477      5.041331      7.492715
  H      -1.406670      5.167234      7.006022
  H      -5.021410      2.230270      8.637838
  H      -4.936475      3.742182      7.744140
  H      -2.700350      1.685831      8.201640
  H      -2.750407      3.330420      8.882025
  C      -2.332744     -0.182949      5.293958
  N      -3.393399      0.160242      4.530949
  C      -4.112171     -0.549064      3.601405
  O      -4.829427      0.059398      2.801872
  C      -3.998082     -2.041580      3.585901
  C      -3.989880     -2.695782      2.346026
  C      -3.903470     -4.085065      2.293637
  C      -3.845581     -4.840854      3.469344
  C      -3.877634     -4.178396      4.695472
  Br     -3.828314     -5.194232      6.312499
  C      -3.948985     -2.788712      4.772979
  C      -5.196818      4.648710      4.879472
  N      -5.626223      5.872215      5.084226
  C      -6.942893      6.092075      4.683831
  O      -7.526274      5.446350      3.809179
  C      -7.631161      7.232689      5.374160
  C      -8.904131      7.619590      4.936563
  C      -9.580577      8.657601      5.574996
  C      -9.004929      9.315489      6.667529
  C      -7.742064      8.910487      7.098498
  Br     -6.951369      9.785832      8.611519
  C      -7.042058      7.887197      6.465743
  C      -6.116453      1.954420      6.206821
  N      -7.057262      2.525087      6.924835
  C      -8.360460      2.436599      6.463988
  O      -8.838404      1.495050      5.824014
  C      -9.192393      3.631343      6.832638
  C      -8.789204      4.525317      7.832063
  C      -9.569939      5.637850      8.132684
  C     -10.745183      5.890360      7.422145
  C     -11.125987      4.999122      6.420526
  Br    -12.707787      5.372781      5.406403
  C     -10.379795      3.867441      6.124231
  H      -1.833690     -1.160843      5.314334
  H      -4.055356     -2.100760      1.434481
  H      -3.886395     -4.594676      1.329150
  H      -3.786313     -5.928630      3.432161
  H      -4.009802     -2.298394      5.744359
  H      -5.907374      3.868634      4.569645
  H      -9.350960      7.083337      4.098658
  H     -10.572104      8.956812      5.232268
  H      -9.529789     10.126858      7.175197
  H      -6.052722      7.583589      6.802999
  H      -6.351057      1.453025      5.248440
  H      -7.857860      4.333837      8.363590
  H      -9.255804      6.333187      8.911028
  H     -11.346090      6.773589      7.629711
  H     -10.681265      3.171358      5.343996
  N      -1.973517      2.671102      3.827844
  N      -1.153516      3.100484      3.020789
  H      -0.558777      2.367087      2.591624
74
Coordinates from ORCA-job orca E -13838.423062062084
  N      -1.982736      0.879529      5.977761
  Mo     -3.262548      2.278958      5.015647
  N      -4.837452      2.054419      6.494801
  C      -4.550343      2.767943      7.739219
  C      -3.058687      2.753361      7.989653
  N      -2.295825      3.236841      6.780951
  C      -0.875015      2.771187      6.853155
  C      -0.833874      1.233455      6.769939
  C      -2.377566      4.750158      6.689057
  C      -2.857297      5.177859      5.307830
  N      -3.920800      4.246907      4.942131
  H       0.110848      0.905464      6.304452
  H      -0.890038      0.770709      7.770868
  H      -0.350106      3.214912      5.996106
  H      -0.412686      3.137782      7.784834
  H      -3.237385      6.209802      5.334825
  H      -2.048491      5.111802      4.565422
  H      -3.110975      5.075807      7.437304
  H      -1.401041      5.181976      6.949840
  H      -5.060595      2.296681      8.595341
  H      -4.949715      3.796437      7.686367
  H      -2.740316      1.725838      8.197207
  H      -2.782645      3.381194      8.851196
  C      -2.343391     -0.189352      5.320658
  N      -3.392389      0.153531      4.540324
  C      -4.097128     -0.554233      3.601963
  O      -4.793149      0.053718      2.785701
  C      -3.984041     -2.044437      3.591282
  C      -3.950524     -2.701485      2.354420
  C      -3.862337     -4.088882      2.308253
  C      -3.828137     -4.839518      3.486430
  C      -3.885715     -4.174125      4.708803
  Br     -3.870369     -5.183104      6.329135
  C      -3.958993     -2.786436      4.780450
  C      -5.194410      4.645041      4.848594
  N      -5.611417      5.872496      5.050865
  C      -6.935845      6.101269      4.678413
  O      -7.552349      5.450698      3.820347
  C      -7.604025      7.230218      5.401787
  C      -8.888257      7.622563      5.008625
  C      -9.548835      8.640894      5.685619
  C      -8.948871      9.268235      6.774707
  C      -7.674142      8.859837      7.160073
  Br     -6.850056      9.692519      8.668584
  C      -6.986710      7.860659      6.486415
  C      -6.139622      1.980490      6.185874
  N      -7.080776      2.537638      6.911690
  C      -8.397207      2.412250      6.479713
  O      -8.876060      1.456927      5.859311
  C      -9.226838      3.621068      6.822663
  C      -8.813715      4.549944      7.793530
  C      -9.592602      5.673595      8.070973
  C     -10.776468      5.901635      7.365400
  C     -11.167531      4.975583      6.392346
  Br    -12.761642      5.315188      5.383568
  C     -10.424030      3.831763      6.120690
  H      -1.848428     -1.170677      5.356810
  H      -3.997224     -2.110262      1.440491
  H      -3.825141     -4.600959      1.346379
  H      -3.767715     -5.925661      3.454040
  H      -4.040108     -2.293774      5.748306
  H      -5.914962      3.863096      4.561149
  H      -9.356062      7.107146      4.174987
  H     -10.549985      8.942935      5.378311
  H      -9.464675     10.057706      7.315034
  H      -5.989649      7.552472      6.789663
  H      -6.376764      1.479019      5.240116
  H      -7.876886      4.375785      8.321632
  H      -9.271537      6.394283      8.827588
  H     -11.377714      6.790676      7.555255
  H     -10.737429      3.104791      5.365870
  N      -1.941003      2.651607      3.824992
  N      -1.110200      3.091683      3.032768
  H      -0.530615      2.351219      2.580234
74
Coordinates from ORCA-job orca E -13838.423585534552
  N      -1.988886      0.877204      5.988849
  Mo     -3.256034      2.280018      5.019153
  N      -4.831286      2.058344      6.493915
  C      -4.545023      2.774385      7.738403
  C      -3.054005      2.755578      7.992267
  N      -2.287345      3.235853      6.785662
  C      -0.869825      2.763901      6.860489
  C      -0.836601      1.227375      6.776718
  C      -2.360548      4.748813      6.692569
  C      -2.837564      5.178526      5.311029
  N      -3.902627      4.251383      4.942209
  H       0.103874      0.896886      6.308608
  H      -0.891470      0.764851      7.775540
  H      -0.341527      3.205351      6.005851
  H      -0.407338      3.127937      7.791726
  H      -3.214852      6.211164      5.337730
  H      -2.027697      5.110933      4.570360
  H      -3.090985      5.078903      7.441549
  H      -1.381219      5.174873      6.952204
  H      -5.058724      2.306777      8.594131
  H      -4.940100      3.805497      7.683314
  H      -2.739114      1.727300      8.200668
  H      -2.777040      3.383477      8.853946
  C      -2.351256     -0.190203      5.329634
  N      -3.398080      0.155090      4.547813
  C      -4.096865     -0.548880      3.600371
  O      -4.787089      0.065421      2.781715
  C      -3.991759     -2.041331      3.588522
  C      -3.964247     -2.698131      2.350392
  C      -3.882512     -4.087487      2.301837
  C      -3.847970     -4.840229      3.479091
  C      -3.898674     -4.174911      4.702901
  Br     -3.880745     -5.186036      6.321639
  C      -3.966134     -2.785386      4.776970
  C      -5.176426      4.650839      4.855093
  N      -5.596784      5.876484      5.063577
  C      -6.918611      6.101506      4.682497
  O      -7.515908      5.460708      3.810318
  C      -7.599940      7.228577      5.399544
  C      -8.886172      7.607720      4.995163
  C      -9.558623      8.628349      5.661983
  C      -8.966973      9.274227      6.750536
  C      -7.689969      8.878562      7.147013
  Br     -6.876884      9.737668      8.653623
  C      -6.992532      7.874541      6.485165
  C      -6.133005      1.981392      6.183972
  N      -7.072828      2.541975      6.909332
  C      -8.383001      2.422490      6.471829
  O      -8.856427      1.464371      5.853805
  C      -9.221978      3.619759      6.825075
  C      -8.813489      4.542964      7.798231
  C      -9.601280      5.655475      8.085138
  C     -10.790473      5.877703      7.387075
  C     -11.176006      4.958751      6.411178
  Br    -12.776284      5.293005      5.411861
  C     -10.422445      3.826783      6.129344
  H      -1.860503     -1.172627      5.361774
  H      -4.010830     -2.105132      1.437177
  H      -3.850369     -4.599331      1.338992
  H      -3.792075     -5.927872      3.444718
  H      -4.041275     -2.292567      5.746004
  H      -5.894321      3.871472      4.559721
  H      -9.346092      7.079100      4.160632
  H     -10.561433      8.920138      5.346263
  H      -9.490604     10.068272      7.281952
  H      -5.992731      7.577578      6.796186
  H      -6.371229      1.475883      5.232743
  H      -7.872512      4.373692      8.320084
  H      -9.282292      6.373873      8.842232
  H     -11.398381      6.759132      7.583364
  H     -10.729401      3.107311      5.370849
  N      -1.939592      2.655229      3.829510
  N      -1.113643      3.106946      3.039133
  H      -0.544375      2.378097      2.564278
74
Coordinates from ORCA-job orca E -13838.423729451295
  N      -1.991394      0.887795      5.993195
  Mo     -3.233975      2.294247      5.009371
  N      -4.814548      2.073667      6.484172
  C      -4.535623      2.804285      7.722220
  C      -3.046466      2.780524      7.985719
  N      -2.270622      3.250895      6.780536
  C      -0.857461      2.767773      6.864224
  C      -0.835735      1.230777      6.781173
  C      -2.332155      4.763935      6.684302
  C      -2.799697      5.194821      5.299442
  N      -3.863894      4.270797      4.921979
  H       0.101963      0.893720      6.311564
  H      -0.892901      0.768220      7.779831
  H      -0.320062      3.204391      6.013210
  H      -0.397260      3.128014      7.798148
  H      -3.174006      6.228504      5.323880
  H      -1.985686      5.125548      4.563680
  H      -3.064312      5.100944      7.428079
  H      -1.351286      5.183529      6.948227
  H      -5.058440      2.350375      8.579668
  H      -4.924248      3.836827      7.650282
  H      -2.737595      1.752328      8.201976
  H      -2.772896      3.412452      8.845371
  C      -2.360812     -0.178821      5.334624
  N      -3.400317      0.171979      4.545818
  C      -4.084785     -0.531067      3.585857
  O      -4.742717      0.083756      2.742724
  C      -4.005468     -2.024763      3.594954
  C      -3.964771     -2.699079      2.366622
  C      -3.909142     -4.089945      2.339415
  C      -3.914858     -4.826626      3.528201
  C      -3.978686     -4.143705      4.741809
  Br     -4.017818     -5.132450      6.375371
  C      -4.020013     -2.752548      4.794620
  C      -5.137697      4.669434      4.830128
  N      -5.562992      5.891632      5.049069
  C      -6.880970      6.119857      4.657838
  O      -7.464243      5.497656      3.762554
  C      -7.576318      7.226901      5.393206
  C      -8.858936      7.609659      4.981893
  C      -9.544804      8.611010      5.664607
  C      -8.971223      9.232829      6.775952
  C      -7.697025      8.834591      7.178403
  Br     -6.908046      9.662053      8.715165
  C      -6.985950      7.850325      6.501134
  C      -6.111246      1.990800      6.159713
  N      -7.062647      2.553149      6.870386
  C      -8.365821      2.430859      6.416559
  O      -8.823325      1.486206      5.764416
  C      -9.225834      3.602834      6.802371
  C      -8.830529      4.508742      7.797088
  C      -9.637698      5.598253      8.115087
  C     -10.834693      5.814666      7.428432
  C     -11.207733      4.913357      6.431276
  Br    -12.823266      5.236376      5.451497
  C     -10.433145      3.804357      6.116859
  H      -1.879518     -1.165594      5.366985
  H      -3.980488     -2.118051      1.444150
  H      -3.866748     -4.615619      1.384403
  H      -3.880137     -5.915241      3.510268
  H      -4.106795     -2.244724      5.754868
  H      -5.852612      3.892149      4.522060
  H      -9.304510      7.098840      4.128787
  H     -10.545383      8.904882      5.344042
  H      -9.505770     10.010728      7.320257
  H      -5.988080      7.551459      6.816882
  H      -6.335199      1.473238      5.209042
  H      -7.884435      4.343508      8.310398
  H      -9.328577      6.302775      8.888414
  H     -11.461400      6.675454      7.651958
  H     -10.728523      3.098297      5.341086
  N      -1.916667      2.660593      3.816313
  N      -1.105489      3.106457      3.008396
  H      -0.546806      2.380497      2.522535
74
Coordinates from ORCA-job orca E -13838.423973111056
  N      -2.006783      0.895662      6.018896
  Mo     -3.208845      2.303548      4.991875
  N      -4.811005      2.121178      6.449373
  C      -4.540478      2.873000      7.676465
  C      -3.055796      2.835842      7.961932
  N      -2.257586      3.275947      6.760183
  C      -0.852795      2.774158      6.870336
  C      -0.851001      1.235307      6.808873
  C      -2.297776      4.788125      6.637674
  C      -2.756737      5.202896      5.244289
  N      -3.825474      4.281334      4.870788
  H       0.084394      0.880308      6.348374
  H      -0.919202      0.787193      7.813174
  H      -0.297581      3.191360      6.021256
  H      -0.400669      3.141267      7.805498
  H      -3.124539      6.239219      5.253979
  H      -1.939761      5.119006      4.513718
  H      -3.025128      5.148229      7.375432
  H      -1.311353      5.198524      6.895220
  H      -5.082266      2.444239      8.534759
  H      -4.912316      3.909568      7.577913
  H      -2.762922      1.807804      8.200092
  H      -2.786576      3.479460      8.814229
  C      -2.377519     -0.173348      5.364430
  N      -3.403698      0.178647      4.558818
  C      -4.063886     -0.523055      3.580448
  O      -4.685742      0.094670      2.712288
  C      -4.010251     -2.017368      3.606327
  C      -3.952382     -2.704618      2.386464
  C      -3.922300     -4.096676      2.374308
  C      -3.970961     -4.821448      3.569642
  C      -4.051485     -4.125379      4.774360
  Br     -4.150655     -5.097241      6.415680
  C      -4.067923     -2.732939      4.812381
  C      -5.100906      4.682245      4.797412
  N      -5.524718      5.900513      5.033952
  C      -6.849215      6.129330      4.663330
  O      -7.432012      5.534600      3.753132
  C      -7.548044      7.206122      5.436696
  C      -8.843728      7.578653      5.055474
  C      -9.529836      8.556790      5.770799
  C      -8.940941      9.169156      6.882937
  C      -7.654722      8.779359      7.255569
  Br     -6.843402      9.595633      8.791017
  C      -6.945907      7.814196      6.547858
  C      -6.105314      2.018604      6.125133
  N      -7.062164      2.580053      6.828984
  C      -8.362754      2.434045      6.378836
  O      -8.804431      1.479057      5.731968
  C      -9.244683      3.588628      6.764683
  C      -8.859956      4.509908      7.747639
  C      -9.687145      5.584218      8.064125
  C     -10.894564      5.770541      7.388155
  C     -11.258838      4.852025      6.404046
  Br    -12.890382      5.132767      5.439504
  C     -10.463402      3.757689      6.090873
  H      -1.904086     -1.163449      5.405982
  H      -3.935225     -2.132573      1.458334
  H      -3.867032     -4.632650      1.426144
  H      -3.956793     -5.910968      3.563106
  H      -4.169358     -2.213921      5.764751
  H      -5.819361      3.906527      4.494912
  H      -9.297062      7.080561      4.198374
  H     -10.538807      8.845167      5.472834
  H      -9.472944      9.933630      7.450961
  H      -5.938101      7.523493      6.839536
  H      -6.324575      1.485403      5.183827
  H      -7.904677      4.369902      8.251760
  H      -9.385274      6.301728      8.826973
  H     -11.536252      6.622418      7.609330
  H     -10.750153      3.039959      5.324167
  N      -1.878085      2.651091      3.808469
  N      -1.063039      3.106025      3.007669
  H      -0.532083      2.385395      2.486014
74
Coordinates from ORCA-job orca E -13838.424142750528
  N      -2.031139      0.896533      6.049103
  Mo     -3.185277      2.311164      4.980255
  N      -4.813573      2.173249      6.414929
  C      -4.547154      2.943402      7.632251
  C      -3.067436      2.886805      7.940562
  N      -2.244705      3.293793      6.744066
  C      -0.851226      2.768524      6.881885
  C      -0.875686      1.228322      6.842363
  C      -2.258224      4.804575      6.594385
  C      -2.709963      5.203872      5.193471
  N      -3.787285      4.288835      4.825410
  H       0.056423      0.852213      6.393134
  H      -0.958551      0.795773      7.852101
  H      -0.276153      3.163865      6.035646
  H      -0.406719      3.140772      7.818212
  H      -3.067049      6.244010      5.188391
  H      -1.891429      5.101460      4.467340
  H      -2.976887      5.190811      7.327599
  H      -1.264244      5.201662      6.843382
  H      -5.109650      2.541796      8.489927
  H      -4.897013      3.985734      7.508290
  H      -2.795292      1.857818      8.200006
  H      -2.799228      3.540492      8.785814
  C      -2.407500     -0.172205      5.396943
  N      -3.419119      0.186139      4.575709
  C      -4.056174     -0.512238      3.579046
  O      -4.643834      0.109710      2.689246
  C      -4.018498     -2.007706      3.614255
  C      -3.953248     -2.704527      2.399407
  C      -3.935129     -4.097877      2.395038
  C      -4.001257     -4.813732      3.592900
  C      -4.087414     -4.107828      4.792354
  Br     -4.206825     -5.067207      6.436053
  C      -4.093257     -2.714190      4.823026
  C      -5.061762      4.697285      4.765069
  N      -5.477262      5.916882      5.008009
  C      -6.803086      6.152566      4.648312
  O      -7.387089      5.572358      3.727686
  C      -7.505698      7.204087      5.453866
  C      -8.811779      7.566012      5.096228
  C      -9.506229      8.512229      5.844420
  C      -8.916151      9.101806      6.966340
  C      -7.618927      8.724056      7.314284
  Br     -6.807958      9.504667      8.863902
  C      -6.900774      7.791994      6.573795
  C      -6.107614      2.054521      6.097097
  N      -7.066442      2.614930      6.799998
  C      -8.366627      2.442131      6.357102
  O      -8.792136      1.477540      5.712707
  C      -9.268617      3.583236      6.743725
  C      -8.891997      4.525780      7.711884
  C      -9.742075      5.581315      8.031088
  C     -10.966480      5.726518      7.374377
  C     -11.321735      4.788934      6.404548
  Br    -12.979141      5.011627      5.467917
  C     -10.501959      3.713753      6.087759
  H      -1.943755     -1.166791      5.447042
  H      -3.921424     -2.138844      1.468686
  H      -3.874441     -4.641629      1.450970
  H      -3.995339     -5.904057      3.592233
  H      -4.197368     -2.186600      5.771219
  H      -5.784803      3.925837      4.465441
  H      -9.268279      7.081192      4.232358
  H     -10.524729      8.790118      5.566301
  H      -9.456415      9.837441      7.561753
  H      -5.885929      7.508564      6.847729
  H      -6.325525      1.511179      5.160186
  H      -7.925174      4.416812      8.202001
  H      -9.445386      6.316654      8.781417
  H     -11.627736      6.562351      7.599321
  H     -10.783009      2.979442      5.333478
  N      -1.841082      2.634603      3.810397
  N      -1.018210      3.091251      3.017666
  H      -0.519107      2.370723      2.463927
74
Coordinates from ORCA-job orca E -13838.424266411255
  N      -2.033578      0.904562      6.051735
  Mo     -3.175606      2.319871      4.972778
  N      -4.807252      2.191359      6.404096
  C      -4.545335      2.971657      7.615634
  C      -3.067257      2.912383      7.930103
  N      -2.238259      3.307556      6.734327
  C      -0.847851      2.775902      6.880350
  C      -0.879510      1.234773      6.848233
  C      -2.244708      4.817492      6.574577
  C      -2.696008      5.210315      5.171726
  N      -3.775464      4.296107      4.806608
  H       0.053153      0.851650      6.404638
  H      -0.968644      0.808435      7.860638
  H      -0.266922      3.164279      6.034666
  H      -0.405384      3.149996      7.817473
  H      -3.050468      6.251417      5.161968
  H      -1.877549      5.102430      4.446344
  H      -2.959588      5.212559      7.306926
  H      -1.248311      5.211261      6.819081
  H      -5.112838      2.579828      8.474381
  H      -4.891064      4.013505      7.479869
  H      -2.799947      1.884274      8.197571
  H      -2.800241      3.570489      8.772046
  C      -2.412493     -0.164257      5.401603
  N      -3.420001      0.194982      4.574853
  C      -4.047536     -0.505653      3.573233
  O      -4.617116      0.112655      2.670650
  C      -4.022995     -2.000257      3.621216
  C      -3.944709     -2.707004      2.413354
  C      -3.939817     -4.099478      2.421245
  C      -4.033330     -4.804563      3.624172
  C      -4.133034     -4.088731      4.816174
  Br     -4.291879     -5.033985      6.465699
  C      -4.125531     -2.695883      4.834661
  C      -5.049498      4.707827      4.745927
  N      -5.461151      5.927259      4.992634
  C      -6.787964      6.168376      4.639838
  O      -7.373612      5.602692      3.711668
  C      -7.489625      7.203620      5.466116
  C      -8.797200      7.569656      5.120263
  C      -9.490243      8.500538      5.887817
  C      -8.896831      9.070996      7.017116
  C      -7.597743      8.690155      7.352946
  Br     -6.780347      9.447040      8.911199
  C      -6.881095      7.772933      6.593432
  C      -6.099355      2.064887      6.081850
  N      -7.064403      2.625717      6.776937
  C      -8.363164      2.440451      6.329578
  O      -8.777267      1.479147      5.672765
  C      -9.277681      3.569426      6.722455
  C      -8.910717      4.512804      7.694030
  C      -9.772656      5.557655      8.019320
  C     -10.999787      5.691625      7.366236
  C     -11.345975      4.752731      6.393558
  Br    -13.009673      4.956402      5.464685
  C     -10.513776      3.687989      6.070090
  H      -1.949250     -1.158950      5.453285
  H      -3.891932     -2.149489      1.478439
  H      -3.868728     -4.651279      1.483014
  H      -4.038433     -5.893990      3.632997
  H      -4.241381     -2.159923      5.776220
  H      -5.774504      3.938121      4.446001
  H      -9.256002      7.100003      4.250431
  H     -10.509771      8.781812      5.618962
  H      -9.435759      9.794597      7.627470
  H      -5.864359      7.487427      6.857859
  H      -6.310764      1.512972      5.151133
  H      -7.941873      4.413524      8.181600
  H      -9.483117      6.293760      8.772135
  H     -11.669714      6.519713      7.597004
  H     -10.787566      2.953078      5.313397
  N      -1.825996      2.629048      3.803347
  N      -0.995731      3.069141      3.008718
  H      -0.507246      2.336870      2.459643
74
Coordinates from ORCA-job orca E -13838.424443682547
  N      -2.039680      0.917049      6.056883
  Mo     -3.162995      2.333980      4.959727
  N      -4.801421      2.223778      6.384304
  C      -4.546089      3.019747      7.587064
  C      -3.069951      2.956739      7.910637
  N      -2.229611      3.330554      6.715870
  C      -0.844713      2.787395      6.876361
  C      -0.889830      1.245235      6.860332
  C      -2.221521      4.838612      6.536695
  C      -2.673817      5.220016      5.131234
  N      -3.758184      4.308028      4.775367
  H       0.044448      0.848038      6.430568
  H      -0.992795      0.833120      7.878042
  H      -0.254126      3.161667      6.030645
  H      -0.404901      3.165936      7.813721
  H      -3.022355      6.263136      5.113527
  H      -1.856993      5.101263      4.405668
  H      -2.926679      5.251041      7.269027
  H      -1.219390      5.224171      6.770702
  H      -5.120325      2.641864      8.447510
  H      -4.886770      4.060556      7.434090
  H      -2.810874      1.930431      8.192424
  H      -2.803943      3.622651      8.746412
  C      -2.423528     -0.151394      5.411888
  N      -3.425456      0.209457      4.576056
  C      -4.040557     -0.497108      3.569695
  O      -4.587287      0.113800      2.649616
  C      -4.030248     -1.990979      3.636090
  C      -3.942237     -2.711757      2.437244
  C      -3.953423     -4.103519      2.460815
  C      -4.073291     -4.793846      3.670353
  C      -4.182299     -4.063994      4.852977
  Br     -4.378242     -4.990764      6.509685
  C      -4.158674     -2.671628      4.855890
  C      -5.031108      4.727677      4.717415
  N      -5.433587      5.948179      4.968239
  C      -6.762985      6.198792      4.628774
  O      -7.352924      5.658182      3.688551
  C      -7.459998      7.209043      5.489152
  C      -8.768946      7.584636      5.162924
  C      -9.457733      8.491547      5.962547
  C      -8.858388      9.027838      7.104469
  C      -7.558406      8.637173      7.420881
  Br     -6.731417      9.348136      8.995044
  C      -6.846000      7.743610      6.629620
  C      -6.089641      2.085737      6.054336
  N      -7.063109      2.650130      6.735741
  C      -8.356281      2.448510      6.275960
  O      -8.749018      1.491200      5.598445
  C      -9.294411      3.553220      6.681062
  C      -8.945395      4.498103      7.658393
  C      -9.830759      5.519787      7.996655
  C     -11.064606      5.629588      7.352439
  C     -11.394224      4.687717      6.375364
  Br    -13.072368      4.849783      5.464858
  C     -10.537209      3.645964      6.037835
  H      -1.962755     -1.147529      5.463687
  H      -3.869789     -2.165348      1.496870
  H      -3.875163     -4.666717      1.530020
  H      -4.091895     -5.882664      3.691406
  H      -4.282655     -2.123800      5.789415
  H      -5.761242      3.961102      4.419354
  H      -9.232284      7.141530      4.283250
  H     -10.477943      8.781084      5.708979
  H      -9.393726      9.732581      7.739672
  H      -5.828249      7.450516      6.879140
  H      -6.291231      1.520455      5.129962
  H      -7.972247      4.419003      8.139913
  H      -9.555561      6.255405      8.754373
  H     -11.751892      6.439791      7.595789
  H     -10.799082      2.907784      5.278359
  N      -1.800760      2.612652      3.794693
  N      -0.948824      3.010868      3.000044
  H      -0.477395      2.251755      2.473988
74
Coordinates from ORCA-job orca E -13838.424587746724
  N      -2.048971      0.930547      6.063328
  Mo     -3.151224      2.350305      4.945892
  N      -4.794921      2.263351      6.360775
  C      -4.546240      3.074647      7.554558
  C      -3.072602      3.006263      7.889066
  N      -2.219356      3.354913      6.696280
  C      -0.842065      2.797724      6.873870
  C      -0.904759      1.256004      6.875206
  C      -2.192436      4.859874      6.495406
  C      -2.646811      5.228205      5.086521
  N      -3.738676      4.320788      4.740221
  H       0.029943      0.843074      6.463067
  H      -1.024873      0.860143      7.896586
  H      -0.240701      3.154982      6.028871
  H      -0.404797      3.180791      7.810329
  H      -2.987206      6.273781      5.059110
  H      -1.831609      5.095742      4.361551
  H      -2.884569      5.293109      7.228401
  H      -1.182896      5.234107      6.716072
  H      -5.127972      2.710077      8.415623
  H      -4.881253      4.114725      7.384968
  H      -2.824162      1.981901      8.187094
  H      -2.807055      3.680955      8.717924
  C      -2.437790     -0.137357      5.421965
  N      -3.433827      0.225385      4.578359
  C      -4.037279     -0.486774      3.567957
  O      -4.565375      0.118186      2.633370
  C      -4.041901     -1.979962      3.651662
  C      -3.945988     -2.714044      2.461617
  C      -3.972444     -4.104926      2.499570
  C      -4.115934     -4.780968      3.714716
  C      -4.232684     -4.037837      4.888178
  Br     -4.461754     -4.946437      6.550832
  C      -4.193874     -2.646255      4.876780
  C      -5.008756      4.753405      4.688689
  N      -5.396974      5.975972      4.944425
  C      -6.726825      6.240957      4.618083
  O      -7.319560      5.729053      3.665098
  C      -7.418202      7.224615      5.513175
  C      -8.732372      7.602921      5.211135
  C      -9.417988      8.480559      6.045313
  C      -8.809725      8.984917      7.197218
  C      -7.504012      8.592850      7.488855
  Br     -6.663756      9.260504      9.075117
  C      -6.795160      7.727527      6.663701
  C      -6.080001      2.110492      6.026331
  N      -7.063525      2.676804      6.695938
  C      -8.351928      2.451229      6.228802
  O      -8.721040      1.494894      5.536658
  C      -9.317198      3.528950      6.641204
  C      -8.989732      4.482017      7.617647
  C      -9.903416      5.475415      7.964355
  C     -11.146543      5.547451      7.331688
  C     -11.454438      4.598502      6.355793
  Br    -13.146887      4.704981      5.465074
  C     -10.566921      3.586207      6.008263
  H      -1.979318     -1.134568      5.472245
  H      -3.855476     -2.178297      1.516702
  H      -3.888133     -4.678827      1.576024
  H      -4.147194     -5.868932      3.747093
  H      -4.324620     -2.087298      5.802568
  H      -5.746266      3.993869      4.393300
  H      -9.203220      7.183038      4.323636
  H     -10.443001      8.771206      5.811572
  H      -9.342634      9.666021      7.859212
  H      -5.773114      7.432552      6.894350
  H      -6.272750      1.527954      5.112514
  H      -8.010714      4.432928      8.091176
  H      -9.643629      6.219025      8.720702
  H     -11.855565      6.335243      7.584080
  H     -10.812044      2.843414      5.249864
  N      -1.776529      2.594727      3.788677
  N      -0.897486      2.947589      3.003168
  H      -0.448249      2.161406      2.499570
74
Coordinates from ORCA-job orca E -13838.424687531500
  N      -2.061165      0.938288      6.069547
  Mo     -3.148370      2.357772      4.931434
  N      -4.801756      2.290304      6.336040
  C      -4.557478      3.109384      7.525455
  C      -3.085682      3.038757      7.869462
  N      -2.221177      3.370434      6.679204
  C      -0.849271      2.804674      6.872534
  C      -0.924157      1.263923      6.891042
  C      -2.180515      4.873031      6.462964
  C      -2.632609      5.231708      5.050040
  N      -3.728456      4.326776      4.709096
  H       0.012581      0.837825      6.497083
  H      -1.061091      0.882488      7.915863
  H      -0.239804      3.147452      6.027320
  H      -0.415041      3.194673      7.807545
  H      -2.967876      6.278676      5.014365
  H      -1.816681      5.089823      4.327689
  H      -2.865933      5.320797      7.193660
  H      -1.166499      5.238869      6.677222
  H      -5.144787      2.750809      8.385387
  H      -4.889618      4.149068      7.347676
  H      -2.844258      2.016381      8.179838
  H      -2.822211      3.720514      8.693197
  C      -2.451022     -0.130880      5.432273
  N      -3.440792      0.231550      4.580136
  C      -4.037425     -0.486294      3.569640
  O      -4.556898      0.113321      2.626563
  C      -4.043600     -1.979451      3.661955
  C      -3.942105     -2.719841      2.475824
  C      -3.969352     -4.110767      2.520367
  C      -4.118658     -4.780503      3.738398
  C      -4.240517     -4.031176      4.907858
  Br     -4.476904     -4.931476      6.573922
  C      -4.201341     -2.639474      4.889864
  C      -4.997096      4.768139      4.667904
  N      -5.375246      5.992028      4.929127
  C      -6.706360      6.268292      4.614602
  O      -7.304070      5.778888      3.653613
  C      -7.388681      7.236933      5.532944
  C      -8.705317      7.621073      5.249929
  C      -9.382749      8.483465      6.107388
  C      -8.763658      8.966466      7.263349
  C      -7.455549      8.568691      7.535664
  Br     -6.599867      9.207809      9.126067
  C      -6.755139      7.717900      6.687505
  C      -6.084310      2.129335      6.000126
  N      -7.070981      2.697310      6.663950
  C      -8.355308      2.460671      6.193808
  O      -8.711879      1.502801      5.496417
  C      -9.336762      3.520368      6.613952
  C      -9.019468      4.479862      7.587004
  C      -9.950011      5.453795      7.942294
  C     -11.200611      5.500368      7.321832
  C     -11.499551      4.543404      6.350739
  Br    -13.205842      4.608260      5.481919
  C     -10.594492      3.550191      5.994599
  H      -1.996022     -1.129940      5.486300
  H      -3.846941     -2.188674      1.528660
  H      -3.880847     -4.689532      1.599853
  H      -4.150439     -5.868510      3.776125
  H      -4.335713     -2.075638      5.812578
  H      -5.741127      4.013076      4.377324
  H      -9.183794      7.218756      4.358284
  H     -10.409282      8.779331      5.888628
  H      -9.289942      9.636394      7.942994
  H      -5.731173      7.418489      6.903169
  H      -6.273758      1.537623      5.088632
  H      -8.035767      4.449914      8.051744
  H      -9.699095      6.200012      8.696933
  H     -11.924236      6.271384      7.582759
  H     -10.833680      2.799544      5.241138
  N      -1.758587      2.577505      3.788149
  N      -0.856339      2.898426      3.015192
  H      -0.418806      2.094644      2.531079
74
Coordinates from ORCA-job orca E -13838.424782243612
  N      -2.070825      0.946159      6.072494
  Mo     -3.149590      2.363948      4.918815
  N      -4.809256      2.309808      6.316198
  C      -4.568613      3.132594      7.503568
  C      -3.098253      3.062352      7.854479
  N      -2.226128      3.382819      6.666163
  C      -0.858052      2.812116      6.871321
  C      -0.941400      1.273112      6.903207
  C      -2.176184      4.883481      6.440222
  C      -2.622651      5.234841      5.022542
  N      -3.720857      4.332001      4.681897
  H      -0.002850      0.837624      6.526030
  H      -1.093422      0.902261      7.929107
  H      -0.243675      3.143581      6.025413
  H      -0.425496      3.208803      7.803831
  H      -2.954268      6.282569      4.979069
  H      -1.803699      5.085708      4.305171
  H      -2.860052      5.340719      7.166592
  H      -1.160028      5.244096      6.652986
  H      -5.158991      2.774725      8.361770
  H      -4.901029      4.171764      7.322979
  H      -2.860633      2.042015      8.174006
  H      -2.837420      3.750229      8.674055
  C      -2.460144     -0.125713      5.438765
  N      -3.444157      0.234955      4.580149
  C      -4.039733     -0.487727      3.572806
  O      -4.562210      0.108739      2.628070
  C      -4.044717     -1.981228      3.669818
  C      -3.944900     -2.725047      2.485656
  C      -3.971203     -4.116634      2.533572
  C      -4.116890     -4.783540      3.753435
  C      -4.236533     -4.030856      4.921027
  Br     -4.467075     -4.926600      6.590105
  C      -4.198881     -2.638410      4.899599
  C      -4.987802      4.781597      4.649390
  N      -5.356890      6.006250      4.917611
  C      -6.687151      6.295844      4.611013
  O      -7.289378      5.825608      3.643573
  C      -7.359914      7.254754      5.546438
  C      -8.679147      7.643588      5.280238
  C      -9.348292      8.493904      6.156499
  C      -8.718214      8.960103      7.314129
  C      -7.407571      8.557861      7.569060
  Br     -6.537851      9.172651      9.160995
  C      -6.715690      7.718586      6.702241
  C      -6.090093      2.142292      5.979930
  N      -7.080437      2.709161      6.639760
  C      -8.361793      2.461467      6.170447
  O      -8.709241      1.500517      5.472402
  C      -9.356292      3.506903      6.595524
  C      -9.046467      4.475167      7.562094
  C      -9.989824      5.434947      7.921640
  C     -11.246957      5.456958      7.312276
  C     -11.538420      4.491557      6.348019
  Br    -13.253026      4.524603      5.495153
  C     -10.619806      3.513380      5.987405
  H      -2.007195     -1.125255      5.500665
  H      -3.852592     -2.195920      1.537174
  H      -3.884521     -4.697619      1.614267
  H      -4.147618     -5.872224      3.794071
  H      -4.331295     -2.072273      5.821325
  H      -5.737641      4.032156      4.361034
  H      -9.165988      7.253967      4.386250
  H     -10.377267      8.792680      5.951367
  H      -9.238343      9.620489      8.008127
  H      -5.690162      7.415189      6.904599
  H      -6.276967      1.542090      5.072442
  H      -8.057679      4.463691      8.018106
  H      -9.743916      6.189844      8.670862
  H     -11.982968      6.215151      7.577511
  H     -10.852564      2.757063      5.239244
  N      -1.746589      2.565672      3.789725
  N      -0.824015      2.862572      3.031877
  H      -0.391573      2.046053      2.565338
74
Coordinates from ORCA-job orca E -13838.424888699557
  N      -2.090395      0.962751      6.079599
  Mo     -3.146171      2.375200      4.892515
  N      -4.821335      2.348121      6.274081
  C      -4.588242      3.182198      7.454736
  C      -3.121995      3.110068      7.822517
  N      -2.233627      3.407628      6.639566
  C      -0.873463      2.827335      6.868839
  C      -0.972698      1.291563      6.924269
  C      -2.165775      4.904401      6.396043
  C      -2.595607      5.241802      4.968928
  N      -3.697650      4.343403      4.626605
  H      -0.032452      0.839921      6.573547
  H      -1.148524      0.938387      7.951904
  H      -0.247820      3.138410      6.023675
  H      -0.445862      3.235857      7.797909
  H      -2.919256      6.291087      4.909680
  H      -1.769924      5.077808      4.262841
  H      -2.851357      5.378319      7.109984
  H      -1.147452      5.256552      6.611945
  H      -5.188453      2.833043      8.309718
  H      -4.915777      4.221032      7.262615
  H      -2.893743      2.093783      8.160799
  H      -2.867022      3.810208      8.633621
  C      -2.478682     -0.114551      5.453789
  N      -3.448871      0.242621      4.579291
  C      -4.037189     -0.488037      3.574086
  O      -4.548026      0.101295      2.617720
  C      -4.048734     -1.980638      3.684416
  C      -3.937942     -2.735978      2.508776
  C      -3.968731     -4.127167      2.569528
  C      -4.129267     -4.782165      3.793895
  C      -4.259819     -4.018097      4.952618
  Br     -4.509690     -4.895868      6.628455
  C      -4.218450     -2.625864      4.918405
  C      -4.962456      4.803929      4.612320
  N      -5.318836      6.026915      4.900019
  C      -6.648006      6.336856      4.610091
  O      -7.256685      5.903834      3.629972
  C      -7.308305      7.268904      5.580276
  C      -8.632219      7.663041      5.344805
  C      -9.289329      8.485918      6.255856
  C      -8.642174      8.920126      7.416999
  C      -7.326214      8.514564      7.639980
  Br     -6.431940      9.088877      9.233962
  C      -6.646811      7.701293      6.738784
  C      -6.099613      2.167016      5.938672
  N      -7.096946      2.731165      6.591998
  C      -8.374724      2.459727      6.129502
  O      -8.708140      1.492561      5.433595
  C      -9.388130      3.487176      6.558888
  C      -9.088884      4.474422      7.509480
  C     -10.052840      5.410283      7.875318
  C     -11.320722      5.388964      7.287648
  C     -11.601465      4.405854      6.339041
  Br    -13.333253      4.376640      5.519921
  C     -10.661828      3.451200      5.972684
  H      -2.033747     -1.116241      5.533232
  H      -3.833719     -2.215824      1.556637
  H      -3.873462     -4.716517      1.656543
  H      -4.162807     -5.870420      3.844811
  H      -4.359358     -2.051182      5.833463
  H      -5.721095      4.063712      4.325331
  H      -9.131210      7.299162      4.445966
  H     -10.322271      8.787874      6.075102
  H      -9.152977      9.559674      8.137327
  H      -5.617144      7.395415      6.916383
  H      -6.280405      1.551863      5.038361
  H      -8.092881      4.493311      7.949531
  H      -9.816951      6.176446      8.614032
  H     -12.077297      6.123294      7.560375
  H     -10.886520      2.677865      5.238620
  N      -1.722269      2.550030      3.788564
  N      -0.774651      2.821094      3.053535
  H      -0.350684      1.993035      2.600198
74
Coordinates from ORCA-job orca E -13838.424996181233
  N      -2.107247      0.978324      6.084263
  Mo     -3.146116      2.384187      4.871617
  N      -4.834390      2.375690      6.240875
  C      -4.608967      3.218989      7.416286
  C      -3.146446      3.147244      7.798231
  N      -2.245847      3.428764      6.620123
  C      -0.890958      2.843464      6.868384
  C      -1.000047      1.309987      6.941380
  C      -2.166940      4.922630      6.363594
  C      -2.574641      5.246870      4.926481
  N      -3.679353      4.352682      4.579006
  H      -0.057386      0.847845      6.611478
  H      -1.194412      0.968814      7.969923
  H      -0.256722      3.139847      6.024140
  H      -0.467964      3.262342      7.794874
  H      -2.890253      6.297495      4.850858
  H      -1.740706      5.067980      4.233999
  H      -2.861582      5.407326      7.061266
  H      -1.150073      5.272382      6.589835
  H      -5.217521      2.876815      8.268230
  H      -4.933024      4.257056      7.214499
  H      -2.924181      2.134662      8.150952
  H      -2.897722      3.857312      8.602591
  C      -2.493308     -0.105069      5.465965
  N      -3.450217      0.247588      4.576681
  C      -4.035834     -0.489118      3.574986
  O      -4.539013      0.094437      2.610605
  C      -4.052103     -1.980831      3.695140
  C      -3.932799     -2.745436      2.526421
  C      -3.965788     -4.136247      2.597533
  C      -4.136636     -4.781752      3.825306
  C      -4.275657     -4.008505      4.976827
  Br     -4.538518     -4.871573      6.658238
  C      -4.232592     -2.616394      4.932355
  C      -4.942533      4.821483      4.576804
  N      -5.288724      6.042709      4.882444
  C      -6.616743      6.370513      4.607654
  O      -7.233932      5.967830      3.618968
  C      -7.263217      7.282826      5.605500
  C      -8.588532      7.686727      5.394820
  C      -9.232056      8.489706      6.332927
  C      -8.569957      8.894558      7.496315
  C      -7.252521      8.480500      7.693718
  Br     -6.338017      9.015313      9.289065
  C      -6.586538      7.686852      6.765511
  C      -6.110269      2.183204      5.905469
  N      -7.113234      2.742972      6.552779
  C      -8.387799      2.451006      6.097957
  O      -8.711141      1.476773      5.406778
  C      -9.416635      3.459303      6.533889
  C      -9.123590      4.462186      7.469273
  C     -10.100014      5.384523      7.838707
  C     -11.375160      5.331593      7.270190
  C     -11.650819      4.330836      6.337438
  Br    -13.392401      4.261681      5.543662
  C     -10.697979      3.390620      5.967436
  H      -2.054973     -1.107640      5.567419
  H      -3.820089     -2.232626      1.571374
  H      -3.863777     -4.732212      1.689562
  H      -4.171191     -5.869618      3.884429
  H      -4.379901     -2.034885      5.842101
  H      -5.708009      4.089455      4.287027
  H      -9.098666      7.345688      4.492908
  H     -10.266444      8.798085      6.171717
  H      -9.070815      9.517691      8.237413
  H      -5.555809      7.374154      6.923574
  H      -6.285710      1.556936      5.011848
  H      -8.120765      4.506774      7.892823
  H      -9.867359      6.167157      8.564101
  H     -12.143381      6.054944      7.545591
  H     -10.915615      2.606595      5.244071
  N      -1.704893      2.541027      3.788335
  N      -0.739533      2.799162      3.072371
  H      -0.315261      1.966080      2.627830
74
Coordinates from ORCA-job orca E -13838.425134901358
  N      -2.118449      0.999847      6.086160
  Mo     -3.141617      2.396518      4.849866
  N      -4.842925      2.403550      6.206464
  C      -4.627277      3.257992      7.376162
  C      -3.169157      3.187353      7.773220
  N      -2.257401      3.454857      6.600811
  C      -0.906505      2.867814      6.867020
  C      -1.021511      1.336180      6.954442
  C      -2.171833      4.945836      6.332533
  C      -2.547332      5.254890      4.884047
  N      -3.654286      4.366097      4.527841
  H      -0.076140      0.867966      6.641914
  H      -1.230411      1.003989      7.983039
  H      -0.264195      3.153001      6.025044
  H      -0.489125      3.296367      7.791699
  H      -2.851890      6.307108      4.788816
  H      -1.702901      5.057925      4.209843
  H      -2.884455      5.437307      7.006769
  H      -1.160795      5.299093      6.578647
  H      -5.245112      2.925074      8.224941
  H      -4.947051      4.294937      7.162271
  H      -2.951834      2.178664      8.139359
  H      -2.927572      3.906757      8.571420
  C      -2.502009     -0.090548      5.477823
  N      -3.443766      0.256208      4.571107
  C      -4.029304     -0.485911      3.573687
  O      -4.524401      0.092543      2.601667
  C      -4.059604     -1.975835      3.707820
  C      -3.932272     -2.753808      2.549220
  C      -3.978434     -4.143404      2.635123
  C      -4.171203     -4.774652      3.867197
  C      -4.318297     -3.987980      5.008170
  Br     -4.612056     -4.829982      6.696049
  C      -4.261841     -2.596664      4.949147
  C      -4.916169      4.842094      4.535026
  N      -5.252483      6.059857      4.863634
  C      -6.578197      6.407349      4.605090
  O      -7.203275      6.041020      3.606855
  C      -7.211634      7.292818      5.634652
  C      -8.536753      7.709352      5.449281
  C      -9.165712      8.489867      6.415566
  C      -8.489114      8.860185      7.582049
  C      -7.172630      8.433272      7.753960
  Br     -6.238182      8.921288      9.351925
  C      -6.521286      7.661361      6.797780
  C      -6.116847      2.196516      5.871289
  N      -7.127967      2.748542      6.512790
  C      -8.399312      2.428191      6.068901
  O      -8.709044      1.444306      5.384840
  C      -9.444019      3.422551      6.504507
  C      -9.159393      4.447760      7.418672
  C     -10.151497      5.353191      7.789857
  C     -11.433909      5.260805      7.243765
  C     -11.700822      4.239209      6.330314
  Br    -13.454264      4.115265      5.567974
  C     -10.732146      3.315488      5.959100
  H      -2.073427     -1.093730      5.606156
  H      -3.802806     -2.252318      1.590243
  H      -3.870232     -4.749330      1.734821
  H      -4.216392     -5.861548      3.937632
  H      -4.416445     -2.004594      5.850530
  H      -5.687442      4.119732      4.235421
  H      -9.057361      7.395773      4.543781
  H     -10.199776      8.807871      6.273806
  H      -8.978813      9.465628      8.344643
  H      -5.490917      7.339127      6.936345
  H      -6.283666      1.559513      4.984574
  H      -8.151626      4.521109      7.825437
  H      -9.926901      6.150112      8.500738
  H     -12.215814      5.968188      7.521772
  H     -10.941179      2.513897      5.250918
  N      -1.685185      2.539050      3.785827
  N      -0.706015      2.791582      3.087085
  H      -0.277350      1.956846      2.647841
74
Coordinates from ORCA-job orca E -13838.425259038873
  N      -2.128377      1.019769      6.088650
  Mo     -3.131532      2.409402      4.831350
  N      -4.848161      2.433878      6.172182
  C      -4.641072      3.300470      7.335710
  C      -3.187851      3.225746      7.749105
  N      -2.264324      3.479616      6.583783
  C      -0.917701      2.890205      6.867159
  C      -1.038533      1.359002      6.964964
  C      -2.173278      4.967743      6.303360
  C      -2.516482      5.261583      4.845297
  N      -3.626938      4.379689      4.481495
  H      -0.091230      0.886484      6.663003
  H      -1.256438      1.034104      7.994668
  H      -0.265558      3.167378      6.029777
  H      -0.507971      3.324331      7.792984
  H      -2.807211      6.315940      4.731819
  H      -1.663497      5.046053      4.188177
  H      -2.904088      5.464465      6.953751
  H      -1.169496      5.326396      6.571135
  H      -5.270869      2.982075      8.181076
  H      -4.950885      4.337068      7.105967
  H      -2.978678      2.219150      8.126154
  H      -2.951192      3.950896      8.543659
  C      -2.511796     -0.075021      5.489398
  N      -3.439662      0.268384      4.565836
  C      -4.024493     -0.477031      3.570730
  O      -4.499373      0.095395      2.586295
  C      -4.072019     -1.964279      3.720702
  C      -3.932962     -2.757943      2.574059
  C      -3.995081     -4.145056      2.677049
  C      -4.216693     -4.758298      3.913403
  C      -4.375665     -3.955770      5.041725
  Br     -4.710192     -4.772777      6.734440
  C      -4.302762     -2.566699      4.966023
  C      -4.887274      4.862174      4.495942
  N      -5.213557      6.076942      4.843653
  C      -6.538450      6.438569      4.601896
  O      -7.170514      6.105120      3.596348
  C      -7.162071      7.295149      5.661744
  C      -8.486705      7.721434      5.497590
  C      -9.106405      8.476401      6.489146
  C      -8.420892      8.811611      7.660208
  C      -7.104692      8.376009      7.811045
  Br     -6.155800      8.818438      9.413853
  C      -6.462616      7.628857      6.829784
  C      -6.120077      2.212639      5.837617
  N      -7.137434      2.758048      6.475212
  C      -8.405493      2.410679      6.040979
  O      -8.700869      1.416774      5.364488
  C      -9.466921      3.385827      6.478104
  C      -9.192539      4.430792      7.372329
  C     -10.199997      5.319617      7.744927
  C     -11.488189      5.189478      7.221531
  C     -11.744876      4.148021      6.326860
  Br    -13.506509      3.972730      5.594165
  C     -10.760108      3.241843      5.953448
  H      -2.095689     -1.080371      5.640093
  H      -3.781117     -2.270658      1.610996
  H      -3.877362     -4.763579      1.786502
  H      -4.274865     -5.842954      3.996651
  H      -4.467254     -1.961430      5.856799
  H      -5.663670      4.148169      4.187051
  H      -9.014199      7.435132      4.588361
  H     -10.139815      8.802504      6.363458
  H      -8.903031      9.397559      8.442097
  H      -5.432220      7.299685      6.952365
  H      -6.279209      1.568744      4.955855
  H      -8.180765      4.534506      7.761722
  H      -9.982528      6.134183      8.439482
  H     -12.280366      5.885399      7.500289
  H     -10.958999      2.426737      5.258013
  N      -1.663645      2.537969      3.780841
  N      -0.675625      2.789469      3.093777
  H      -0.244552      1.955726      2.654633
74
Coordinates from ORCA-job orca E -13838.425379013946
  N      -2.128725      1.038012      6.087031
  Mo     -3.117993      2.424842      4.820434
  N      -4.844456      2.460332      6.147897
  C      -4.643900      3.333212      7.309489
  C      -3.194370      3.253014      7.734275
  N      -2.263130      3.500291      6.575024
  C      -0.919223      2.910069      6.868167
  C      -1.043095      1.378413      6.968336
  C      -2.170868      4.986546      6.287294
  C      -2.486810      5.269405      4.822329
  N      -3.601413      4.395334      4.450252
  H      -0.094592      0.905501      6.670205
  H      -1.264475      1.056555      7.998246
  H      -0.260191      3.185472      6.035689
  H      -0.515777      3.344290      7.796822
  H      -2.763444      6.326074      4.695266
  H      -1.627259      5.039071      4.179215
  H      -2.918406      5.483681      6.917981
  H      -1.175275      5.352462      6.575957
  H      -5.282794      3.024525      8.151314
  H      -4.944927      4.369927      7.069490
  H      -2.992040      2.246285      8.115065
  H      -2.959886      3.978157      8.529638
  C      -2.514926     -0.058498      5.493969
  N      -3.433817      0.284664      4.559826
  C      -4.025280     -0.461201      3.568935
  O      -4.492216      0.109275      2.579751
  C      -4.093005     -1.946145      3.733417
  C      -3.957787     -2.753593      2.595865
  C      -4.041048     -4.138428      2.712904
  C      -4.281219     -4.735438      3.953708
  C      -4.436309     -3.918786      5.072653
  Br     -4.797802     -4.714255      6.769694
  C      -4.341514     -2.531905      4.983216
  C      -4.859505      4.885862      4.465531
  N      -5.175725      6.099567      4.825379
  C      -6.498384      6.475118      4.593358
  O      -7.132933      6.169964      3.581247
  C      -7.115756      7.308093      5.676351
  C      -8.438928      7.743543      5.525363
  C      -9.053942      8.476715      6.535957
  C      -8.365219      8.779962      7.713442
  C      -7.050776      8.334868      7.851561
  Br     -6.096811      8.731644      9.462805
  C      -6.413115      7.609795      6.851340
  C      -6.114340      2.226391      5.812325
  N      -7.138064      2.764250      6.446338
  C      -8.401393      2.389377      6.017645
  O      -8.677955      1.386184      5.346232
  C      -9.481773      3.343695      6.453796
  C      -9.223862      4.407676      7.330262
  C     -10.250731      5.273908      7.704416
  C     -11.541993      5.103006      7.201365
  C     -11.782225      4.041949      6.323956
  Br    -13.549618      3.804190      5.621824
  C     -10.777692      3.158017      5.948472
  H      -2.110184     -1.065892      5.660485
  H      -3.792004     -2.279070      1.628695
  H      -3.926245     -4.768502      1.830029
  H      -4.356952     -5.818154      4.047279
  H      -4.503611     -1.914106      5.865854
  H      -5.639655      4.180299      4.145806
  H      -8.969917      7.480664      4.611542
  H     -10.085945      8.810903      6.420268
  H      -8.843428      9.348719      8.510039
  H      -5.383875      7.273318      6.964465
  H      -6.265919      1.578502      4.933539
  H      -8.211255      4.543144      7.706073
  H     -10.046988      6.100120      8.386880
  H     -12.347071      5.781980      7.482613
  H     -10.963501      2.327283      5.266072
  N      -1.643205      2.540565      3.777543
  N      -0.646023      2.786211      3.101096
  H      -0.214469      1.949372      2.668142
74
Coordinates from ORCA-job orca E -13838.425494021434
  N      -2.133497      1.060386      6.087470
  Mo     -3.100951      2.443293      4.802773
  N      -4.842333      2.498161      6.108921
  C      -4.650656      3.378133      7.267595
  C      -3.206271      3.291653      7.708888
  N      -2.261369      3.526908      6.558625
  C      -0.922927      2.933495      6.868511
  C      -1.053605      1.402198      6.975309
  C      -2.161901      5.010113      6.259444
  C      -2.453995      5.280324      4.788111
  N      -3.572805      4.413507      4.409624
  H      -0.104445      0.925101      6.685435
  H      -1.282406      1.088202      8.005955
  H      -0.253445      3.203313      6.042654
  H      -0.528578      3.369043      7.800648
  H      -2.716606      6.339016      4.647845
  H      -1.588951      5.036295      4.157717
  H      -2.920503      5.512295      6.872597
  H      -1.172143      5.378671      6.564769
  H      -5.301595      3.080145      8.103771
  H      -4.941002      4.414835      7.015565
  H      -3.014472      2.285686      8.097016
  H      -2.975383      4.018204      8.504011
  C      -2.523400     -0.037429      5.501703
  N      -3.431696      0.305276      4.555082
  C      -4.026446     -0.443716      3.568814
  O      -4.479661      0.121243      2.570563
  C      -4.116326     -1.925224      3.752689
  C      -3.983117     -2.749570      2.627039
  C      -4.090109     -4.131042      2.761538
  C      -4.352971     -4.707303      4.007714
  C      -4.505833     -3.873522      5.114516
  Br     -4.900038     -4.641915      6.816447
  C      -4.386772     -2.489968      5.007825
  C      -4.828156      4.913480      4.432278
  N      -5.132975      6.125366      4.805583
  C      -6.455384      6.513454      4.589433
  O      -7.093938      6.243015      3.571200
  C      -7.064399      7.313532      5.702031
  C      -8.387809      7.754282      5.572838
  C      -8.996323      8.455550      6.609984
  C      -8.300332      8.720662      7.792370
  C      -6.986006      8.269618      7.908930
  Br     -6.021033      8.612832      9.526064
  C      -6.355037      7.576070      6.882374
  C      -6.108731      2.248759      5.772173
  N      -7.139388      2.779943      6.402085
  C      -8.396429      2.375726      5.979432
  O      -8.651936      1.361105      5.315745
  C      -9.497898      3.305107      6.416129
  C      -9.258921      4.392851      7.268999
  C     -10.307262      5.231378      7.646599
  C     -11.602235      5.007562      7.173178
  C     -11.822782      3.924789      6.318339
  Br    -13.594284      3.613161      5.657584
  C     -10.795957      3.069723      5.937837
  H      -2.132293     -1.047836      5.682269
  H      -3.800432     -2.290964      1.655117
  H      -3.977014     -4.775330      1.888670
  H      -4.448372     -5.787198      4.114344
  H      -4.547771     -1.856933      5.879900
  H      -5.613660      4.215806      4.107683
  H      -8.925119      7.520758      4.654963
  H     -10.028009      8.795472      6.511111
  H      -8.772604      9.265454      8.609330
  H      -5.325676      7.235502      6.979124
  H      -6.251731      1.594634      4.895415
  H      -8.244949      4.569392      7.624223
  H     -10.117676      6.077198      8.310300
  H     -12.422284      5.665635      7.458339
  H     -10.966882      2.222941      5.272575
  N      -1.614001      2.539429      3.775412
  N      -0.601923      2.771079      3.115372
  H      -0.175143      1.927481      2.692224
74
Coordinates from ORCA-job orca E -13838.425603492760
  N      -2.140213      1.079854      6.085398
  Mo     -3.087282      2.462364      4.787302
  N      -4.839944      2.536065      6.073948
  C      -4.655229      3.417274      7.232709
  C      -3.215193      3.322851      7.687906
  N      -2.257683      3.548765      6.546027
  C      -0.925318      2.950243      6.869663
  C      -1.063563      1.419281      6.977818
  C      -2.148809      5.029706      6.239502
  C      -2.422428      5.292009      4.763364
  N      -3.546401      4.433701      4.377878
  H      -0.115383      0.938047      6.691906
  H      -1.297914      1.109274      8.008302
  H      -0.246115      3.216980      6.050655
  H      -0.539423      3.383533      7.806280
  H      -2.671171      6.352966      4.613855
  H      -1.553438      5.037212      4.142551
  H      -2.914232      5.536832      6.839942
  H      -1.162947      5.397459      6.558268
  H      -5.316624      3.124752      8.062424
  H      -4.935906      4.455132      6.974894
  H      -3.034337      2.316193      8.079991
  H      -2.986516      4.048418      8.484695
  C      -2.537518     -0.017908      5.505266
  N      -3.437740      0.327394      4.550991
  C      -4.042996     -0.423559      3.573198
  O      -4.488362      0.136396      2.568620
  C      -4.148884     -1.902606      3.773214
  C      -4.028089     -2.740667      2.655786
  C      -4.149939     -4.119834      2.804844
  C      -4.414585     -4.679136      4.057843
  C      -4.554481     -3.831538      5.156599
  Br     -4.949293     -4.578164      6.866077
  C      -4.420955     -2.450393      5.035248
  C      -4.797164      4.945975      4.404660
  N      -5.090200      6.156998      4.788031
  C      -6.411269      6.557755      4.584284
  O      -7.051446      6.319544      3.560622
  C      -7.013924      7.327507      5.721815
  C      -8.338601      7.770321      5.611841
  C      -8.943035      8.439544      6.672827
  C      -8.241266      8.669412      7.859794
  C      -6.925455      8.216523      7.957009
  Br     -5.951709      8.510018      9.579613
  C      -6.298854      7.554770      6.906718
  C      -6.102116      2.272190      5.734110
  N      -7.140208      2.794977      6.359239
  C      -8.389910      2.362137      5.942156
  O      -8.624341      1.336904      5.287770
  C      -9.511943      3.265794      6.378378
  C      -9.294215      4.375763      7.206971
  C     -10.363090      5.187114      7.586114
  C     -11.658412      4.912253      7.141026
  C     -11.857825      3.806468      6.311836
  Br    -13.628836      3.421315      5.692642
  C     -10.809809      2.978992      5.928709
  H      -2.161295     -1.032555      5.695597
  H      -3.843616     -2.294720      1.678523
  H      -4.046604     -4.775896      1.939027
  H      -4.521227     -5.757009      4.175719
  H      -4.570874     -1.804718      5.900613
  H      -5.588288      4.257038      4.076913
  H      -8.881274      7.564378      4.689873
  H      -9.975792      8.781758      6.588935
  H      -8.709826      9.189383      8.695149
  H      -5.268301      7.213228      6.988877
  H      -6.237157      1.612402      4.861270
  H      -8.281312      4.591054      7.543005
  H     -10.190356      6.049284      8.231502
  H     -12.494009      5.548499      7.429549
  H     -10.965706      2.112935      5.284535
  N      -1.588944      2.538823      3.774380
  N      -0.562669      2.755904      3.131318
  H      -0.139177      1.905333      2.720822
74
Coordinates from ORCA-job orca E -13838.425704859383
  N      -2.139592      1.103215      6.079347
  Mo     -3.068016      2.484586      4.768759
  N      -4.830461      2.573119      6.035418
  C      -4.654528      3.450187      7.198026
  C      -3.218573      3.351354      7.665795
  N      -2.249260      3.572326      6.532300
  C      -0.922263      2.970589      6.868847
  C      -1.064831      1.440011      6.975023
  C      -2.132196      5.051963      6.222363
  C      -2.389723      5.309784      4.742210
  N      -3.517034      4.458301      4.348838
  H      -0.117800      0.956782      6.690226
  H      -1.302540      1.130091      8.004252
  H      -0.234607      3.237084      6.057167
  H      -0.545393      3.401387      7.810122
  H      -2.627626      6.372348      4.586166
  H      -1.516813      5.047895      4.129786
  H      -2.903538      5.562272      6.812383
  H      -1.149836      5.417971      6.553272
  H      -5.324656      3.156441      8.020117
  H      -4.929061      4.489988      6.941095
  H      -3.045451      2.344205      8.059903
  H      -2.993887      4.075753      8.464791
  C      -2.545345      0.005229      5.504732
  N      -3.436311      0.353259      4.543403
  C      -4.053929     -0.400053      3.575407
  O      -4.494405      0.155138      2.565504
  C      -4.186801     -1.874106      3.796561
  C      -4.078968     -2.729457      2.691502
  C      -4.227759     -4.103844      2.859836
  C      -4.506858     -4.639965      4.120390
  C      -4.634049     -3.775005      5.206764
  Br     -5.050198     -4.490762      6.925109
  C      -4.473598     -2.398672      5.065897
  C      -4.764270      4.980284      4.381755
  N      -5.048768      6.189477      4.775726
  C      -6.369162      6.600595      4.584394
  O      -7.011702      6.392486      3.556100
  C      -6.966552      7.338544      5.745765
  C      -8.292335      7.782275      5.655871
  C      -8.892624      8.417519      6.740560
  C      -8.185677      8.610769      7.931165
  C      -6.868804      8.156957      8.007844
  Br     -5.888405      8.396836      9.634737
  C      -6.246164      7.529953      6.933819
  C      -6.088088      2.292997      5.692436
  N      -7.135661      2.802287      6.314072
  C      -8.375245      2.338671      5.902726
  O      -8.586318      1.298791      5.262878
  C      -9.518559      3.217349      6.334789
  C      -9.324028      4.356050      7.130063
  C     -10.413254      5.140210      7.507835
  C     -11.706791      4.807153      7.096823
  C     -11.883012      3.673061      6.301918
  Br    -13.650043      3.209349      5.729372
  C     -10.813751      2.873714      5.918967
  H      -2.185039     -1.013030      5.704371
  H      -3.883645     -2.300801      1.708385
  H      -4.134708     -4.774257      2.004220
  H      -4.635084     -5.713868      4.253235
  H      -4.615172     -1.737466      5.920681
  H      -5.560044      4.298525      4.051402
  H      -8.839674      7.606211      4.730083
  H      -9.926087      8.761128      6.672109
  H      -8.651131      9.103395      8.784964
  H      -5.215117      7.187542      7.000782
  H      -6.212501      1.628913      4.818222
  H      -8.313060      4.615122      7.441915
  H     -10.258675      6.025533      8.127108
  H     -12.559466      5.419948      7.386687
  H     -10.952180      1.986084      5.302187
  N      -1.559209      2.548977      3.772456
  N      -0.522555      2.757426      3.143702
  H      -0.100496      1.902163      2.741310
74
Coordinates from ORCA-job orca E -13838.425794640809
  N      -2.138952      1.114922      6.071647
  Mo     -3.057874      2.498495      4.757116
  N      -4.824355      2.593750      6.014268
  C      -4.653629      3.460773      7.183334
  C      -3.219238      3.359238      7.656290
  N      -2.244460      3.581867      6.527058
  C      -0.920159      2.977704      6.869456
  C      -1.063551      1.446477      6.969027
  C      -2.123152      5.062351      6.221475
  C      -2.370794      5.323031      4.739727
  N      -3.499437      4.476201      4.338960
  H      -0.117148      0.963172      6.680502
  H      -1.301518      1.130241      7.996967
  H      -0.227562      3.247189      6.062528
  H      -0.549155      3.405203      7.814730
  H      -2.603462      6.386703      4.583008
  H      -1.495092      5.059100      4.132038
  H      -2.898549      5.572517      6.806398
  H      -1.142672      5.425936      6.560170
  H      -5.327587      3.159614      7.999730
  H      -4.926734      4.502753      6.934752
  H      -3.048604      2.350773      8.048373
  H      -2.997369      4.081801      8.457642
  C      -2.553213      0.017360      5.500089
  N      -3.437291      0.369901      4.535493
  C      -4.071028     -0.383502      3.578183
  O      -4.510297      0.168190      2.565696
  C      -4.218187     -1.854692      3.810557
  C      -4.126811     -2.719472      2.711324
  C      -4.287140     -4.091528      2.891183
  C      -4.560069     -4.615164      4.158237
  C      -4.670673     -3.740836      5.238936
  Br     -5.076056     -4.438854      6.966854
  C      -4.499652     -2.366752      5.086196
  C      -4.743924      5.004367      4.372488
  N      -5.023528      6.212942      4.771715
  C      -6.341335      6.632620      4.584515
  O      -6.983391      6.442891      3.552720
  C      -6.936770      7.354743      5.756683
  C      -8.262331      7.801046      5.676561
  C      -8.859862      8.418526      6.773340
  C      -8.150758      8.590806      7.966322
  C      -6.833661      8.135711      8.032509
  Br     -5.849697      8.347703      9.662023
  C      -6.213697      7.526916      6.946272
  C      -6.078400      2.303226      5.668509
  N      -7.133047      2.797140      6.289862
  C      -8.365602      2.310988      5.885717
  O      -8.562351      1.260651      5.259373
  C      -9.521815      3.178289      6.309660
  C      -9.342446      4.339200      7.076814
  C     -10.443722      5.108525      7.450104
  C     -11.734645      4.737225      7.063032
  C     -11.895636      3.583520      6.295149
  Br    -13.658937      3.068883      5.754610
  C     -10.813685      2.799237      5.916477
  H      -2.206191     -1.004595      5.705003
  H      -3.935435     -2.299991      1.723549
  H      -4.207107     -4.769448      2.039992
  H      -4.696060     -5.687168      4.300547
  H      -4.628941     -1.697550      5.936941
  H      -5.543079      4.327350      4.040366
  H      -8.811653      7.642904      4.748018
  H      -9.893133      8.764120      6.712087
  H      -8.614564      9.068609      8.829598
  H      -5.182609      7.183128      7.005441
  H      -6.195237      1.640096      4.793604
  H      -8.333540      4.625356      7.372124
  H     -10.301253      6.010924      8.048139
  H     -12.599228      5.333581      7.352464
  H     -10.940301      1.895205      5.322368
  N      -1.542103      2.561643      3.769527
  N      -0.503571      2.773204      3.145214
  H      -0.074246      1.919306      2.747359
74
Coordinates from ORCA-job orca E -13838.425875136310
  N      -2.134305      1.124307      6.061528
  Mo     -3.045621      2.512819      4.746653
  N      -4.813041      2.609914      5.997888
  C      -4.647031      3.464476      7.174862
  C      -3.213566      3.361336      7.650753
  N      -2.236119      3.587733      6.524417
  C      -0.913942      2.980658      6.870225
  C      -1.057506      1.448793      6.960205
  C      -2.111181      5.069657      6.227158
  C      -2.352375      5.337303      4.745208
  N      -3.481236      4.494298      4.336574
  H      -0.112037      0.967126      6.666183
  H      -1.294137      1.122673      7.985407
  H      -0.217610      3.253894      6.067796
  H      -0.547151      3.404504      7.818620
  H      -2.583324      6.401618      4.591202
  H      -1.474293      5.073296      4.141179
  H      -2.887888      5.579321      6.810937
  H      -1.130409      5.428789      6.569500
  H      -5.322820      3.153300      7.986107
  H      -4.920781      4.508972      6.937896
  H      -3.042625      2.351778      8.039915
  H      -2.994297      4.082952      8.453629
  C      -2.557133      0.028085      5.491069
  N      -3.432951      0.386302      4.523026
  C      -4.081661     -0.366524      3.574852
  O      -4.517823      0.182067      2.559334
  C      -4.249640     -1.832893      3.819846
  C      -4.170428     -2.708816      2.729077
  C      -4.348501     -4.076590      2.922533
  C      -4.626829     -4.584679      4.195099
  C      -4.725888     -3.699229      5.267005
  Br     -5.137696     -4.373675      7.004060
  C      -4.537750     -2.329157      5.100429
  C      -4.724015      5.026160      4.369647
  N      -5.000722      6.234131      4.772365
  C      -6.315069      6.661094      4.585539
  O      -6.955587      6.483418      3.549616
  C      -6.911927      7.372659      5.763559
  C      -8.237983      7.818979      5.688417
  C      -8.837174      8.419809      6.793095
  C      -8.129707      8.575945      7.989083
  C      -6.811095      8.123969      8.049142
  Br     -5.829327      8.315171      9.682114
  C      -6.189458      7.531856      6.955070
  C      -6.064328      2.309872      5.651587
  N      -7.125065      2.785998      6.276274
  C      -8.350256      2.278180      5.880831
  O      -8.533450      1.215503      5.271078
  C      -9.518781      3.133253      6.294688
  C      -9.354836      4.316206      7.030567
  C     -10.466692      5.075779      7.393580
  C     -11.753213      4.672183      7.026612
  C     -11.899689      3.494209      6.291552
  Br    -13.658327      2.933309      5.779890
  C     -10.806440      2.719558      5.923357
  H      -2.221218     -0.996663      5.698895
  H      -3.974028     -2.301162      1.737277
  H      -4.277868     -4.762753      2.077525
  H      -4.775702     -5.653226      4.348575
  H      -4.660360     -1.651391      5.944889
  H      -5.525310      4.353547      4.033988
  H      -8.786294      7.673960      4.756892
  H      -9.871173      8.764321      6.735309
  H      -8.595905      9.038823      8.858700
  H      -5.157849      7.188556      7.009828
  H      -6.174410      1.650383      4.773404
  H      -8.348777      4.626959      7.310322
  H     -10.336354      5.995155      7.967618
  H     -12.628613      5.258081      7.309408
  H     -10.920721      1.796930      5.354867
  N      -1.526887      2.582333      3.763254
  N      -0.491681      2.804707      3.138438
  H      -0.053079      1.956080      2.737715
74
Coordinates from ORCA-job orca E -13838.425925313835
  N      -2.136490      1.134139      6.057493
  Mo     -3.034089      2.526807      4.737099
  N      -4.805758      2.629338      5.982372
  C      -4.644665      3.481890      7.160635
  C      -3.213288      3.376100      7.642935
  N      -2.230754      3.597900      6.519997
  C      -0.912772      2.984925      6.873517
  C      -1.062336      1.452889      6.961854
  C      -2.098197      5.079575      6.224692
  C      -2.331411      5.349270      4.741860
  N      -3.460729      4.509775      4.327189
  H      -0.116724      0.968279      6.670530
  H      -1.303873      1.124235      7.985931
  H      -0.210243      3.254976      6.075054
  H      -0.549676      3.408660      7.823570
  H      -2.559710      6.414047      4.587552
  H      -1.451063      5.081554      4.143023
  H      -2.874531      5.593192      6.805434
  H      -1.116185      5.433404      6.569110
  H      -5.324623      3.170672      7.968428
  H      -4.915613      4.527250      6.924410
  H      -3.045094      2.367270      8.035351
  H      -2.996219      4.100607      8.443709
  C      -2.565733      0.039470      5.488241
  N      -3.430788      0.401814      4.512502
  C      -4.086948     -0.351886      3.569307
  O      -4.513984      0.192048      2.547719
  C      -4.273504     -1.813610      3.826737
  C      -4.202246     -2.700648      2.744292
  C      -4.397344     -4.064299      2.949826
  C      -4.684629     -4.557761      4.226116
  C      -4.775521     -3.661193      5.289335
  Br     -5.197514     -4.313316      7.032895
  C      -4.570786     -2.294782      5.110716
  C      -4.702680      5.044406      4.359572
  N      -4.976392      6.250533      4.769096
  C      -6.287452      6.685619      4.584284
  O      -6.924541      6.528035      3.542722
  C      -6.886955      7.379890      5.771013
  C      -8.212157      7.829160      5.699989
  C      -8.812995      8.412578      6.812843
  C      -8.108323      8.549224      8.012863
  C      -6.790222      8.096273      8.067979
  Br     -5.811443      8.264039      9.705367
  C      -6.167131      7.520625      6.966169
  C      -6.054062      2.319905      5.635830
  N      -7.119534      2.783612      6.261084
  C      -8.338452      2.254623      5.874136
  O      -8.508082      1.184698      5.272686
  C      -9.518586      3.096858      6.282671
  C      -9.369416      4.296837      6.994009
  C     -10.491304      5.043866      7.353158
  C     -11.773523      4.610213      7.006633
  C     -11.905401      3.416401      6.294506
  Br    -13.658850      2.815221      5.810392
  C     -10.801861      2.654372      5.929837
  H      -2.238999     -0.987321      5.701373
  H      -3.998254     -2.304482      1.749401
  H      -4.333027     -4.758371      2.110724
  H      -4.846109     -5.623076      4.389357
  H      -4.688362     -1.608938      5.949306
  H      -5.505898      4.375965      4.018397
  H      -8.757597      7.699788      4.764977
  H      -9.845997      8.759526      6.758062
  H      -8.576167      8.998175      8.888877
  H      -5.135792      7.175804      7.017173
  H      -6.157651      1.661548      4.757176
  H      -8.366580      4.630057      7.258549
  H     -10.372136      5.976787      7.907980
  H     -12.657153      5.185297      7.286649
  H     -10.903556      1.720247      5.378067
  N      -1.511530      2.594724      3.758261
  N      -0.477320      2.819036      3.132182
  H      -0.034433      1.971944      2.731959
74
Coordinates from ORCA-job orca E -13838.425955964141
  N      -2.119285      1.123743      6.039241
  Mo     -3.026020      2.532269      4.740518
  N      -4.787536      2.618004      5.998480
  C      -4.622288      3.452328      7.188110
  C      -3.187094      3.344882      7.659345
  N      -2.212898      3.581333      6.531476
  C      -0.892206      2.965139      6.870768
  C      -1.038979      1.431478      6.939983
  C      -2.082355      5.067282      6.255710
  C      -2.333524      5.359747      4.779728
  N      -3.460859      4.519328      4.363740
  H      -0.094493      0.953223      6.633810
  H      -1.270551      1.086703      7.961344
  H      -0.193757      3.245300      6.072175
  H      -0.524849      3.379014      7.823495
  H      -2.571977      6.424781      4.644281
  H      -1.457042      5.105502      4.169464
  H      -2.847881      5.574265      6.856112
  H      -1.093501      5.412992      6.588563
  H      -5.295376      3.126587      7.996096
  H      -4.898461      4.500136      6.969993
  H      -3.012138      2.332839      8.040332
  H      -2.966445      4.063069      8.464744
  C      -2.556230      0.035967      5.463002
  N      -3.423665      0.408755      4.493827
  C      -4.097819     -0.342383      3.560509
  O      -4.533039      0.201030      2.542848
  C      -4.291145     -1.801919      3.823542
  C      -4.236289     -2.691851      2.742188
  C      -4.438753     -4.053316      2.952322
  C      -4.717230     -4.542871      4.232263
  C      -4.791842     -3.643480      5.294190
  Br     -5.199511     -4.287586      7.045076
  C      -4.579876     -2.278894      5.110888
  C      -4.705057      5.047258      4.384998
  N      -4.988174      6.254866      4.784737
  C      -6.299192      6.681929      4.587135
  O      -6.930422      6.509648      3.543698
  C      -6.909235      7.389101      5.760416
  C      -8.235534      7.832620      5.675069
  C      -8.846173      8.425207      6.777380
  C      -8.150410      8.578062      7.980770
  C      -6.830548      8.133158      8.049029
  Br     -5.863585      8.325905      9.690716
  C      -6.197898      7.547712      6.958286
  C      -6.036307      2.310450      5.652449
  N      -7.100506      2.761135      6.288913
  C      -8.318534      2.229699      5.904320
  O      -8.485435      1.152045      5.315646
  C      -9.499317      3.078856      6.295668
  C      -9.350975      4.290188      6.987871
  C     -10.472333      5.046367      7.329031
  C     -11.753620      4.609714      6.983052
  C     -11.884456      3.406155      6.288079
  Br    -13.636807      2.806221      5.799985
  C     -10.781635      2.635158      5.941138
  H      -2.228427     -0.993006      5.663569
  H      -4.038748     -2.299119      1.744605
  H      -4.387237     -4.748505      2.113246
  H      -4.883847     -5.606479      4.399699
  H      -4.686523     -1.592621      5.950457
  H      -5.503088      4.373582      4.041399
  H      -8.773408      7.690211      4.737897
  H      -9.879738      8.767862      6.711385
  H      -8.626131      9.033993      8.848893
  H      -5.165458      7.208042      7.019253
  H      -6.140925      1.668093      4.761513
  H      -8.348583      4.625159      7.251899
  H     -10.353411      5.989520      7.867456
  H     -12.636831      5.192872      7.246189
  H     -10.882320      1.694370      5.401037
  N      -1.514350      2.620772      3.745359
  N      -0.495939      2.863152      3.099970
  H      -0.042933      2.023544      2.694366
74
Coordinates from ORCA-job orca E -13838.426006509761
  N      -2.130148      1.134403      6.041969
  Mo     -3.018887      2.543671      4.730445
  N      -4.788894      2.639836      5.977716
  C      -4.628822      3.483409      7.162511
  C      -3.198055      3.372184      7.645556
  N      -2.214691      3.595879      6.523291
  C      -0.900343      2.972867      6.875436
  C      -1.058552      1.440969      6.952632
  C      -2.073035      5.079116      6.239984
  C      -2.314255      5.365194      4.761235
  N      -3.443015      4.528400      4.341411
  H      -0.113519      0.955653      6.660488
  H      -1.302808      1.104621      7.973465
  H      -0.194293      3.242892      6.080297
  H      -0.536258      3.390034      7.827869
  H      -2.547281      6.430658      4.620057
  H      -1.435559      5.103010      4.157838
  H      -2.837453      5.594702      6.834396
  H      -1.083202      5.420504      6.574832
  H      -5.309638      3.167735      7.967866
  H      -4.897807      4.530823      6.933215
  H      -3.031022      2.362257      8.035627
  H      -2.979560      4.095240      8.447276
  C      -2.566599      0.047113      5.466229
  N      -3.422929      0.419429      4.485884
  C      -4.094557     -0.334449      3.552680
  O      -4.518629      0.203578      2.527646
  C      -4.300024     -1.790334      3.826734
  C      -4.240036     -2.690415      2.753752
  C      -4.455660     -4.048136      2.973302
  C      -4.753290     -4.524552      4.253811
  C      -4.832613     -3.614967      5.306868
  Br     -5.266902     -4.240122      7.058219
  C      -4.607233     -2.253866      5.114457
  C      -4.686311      5.060187      4.367683
  N      -4.962832      6.265467      4.777265
  C      -6.271561      6.702154      4.586472
  O      -6.900922      6.553656      3.538374
  C      -6.880041      7.389519      5.772650
  C      -8.206718      7.833924      5.695288
  C      -8.817260      8.407313      6.807716
  C      -8.120993      8.540468      8.013022
  C      -6.800655      8.095605      8.073253
  Br     -5.832619      8.262655      9.716396
  C      -6.168206      7.528248      6.972905
  C      -6.036234      2.322932      5.634971
  N      -7.102353      2.769880      6.271207
  C      -8.316013      2.221949      5.895770
  O      -8.471804      1.138429      5.314315
  C      -9.505900      3.056422      6.287747
  C      -9.369618      4.279465      6.959829
  C     -10.499379      5.024102      7.299565
  C     -11.777021      4.564127      6.972968
  C     -11.895938      3.346343      6.299151
  Br    -13.643836      2.709498      5.841892
  C     -10.784856      2.586824      5.953208
  H      -2.243089     -0.981633      5.674439
  H      -4.027959     -2.308264      1.755073
  H      -4.400176     -4.750760      2.140683
  H      -4.930941     -5.585083      4.428376
  H      -4.717902     -1.560083      5.947270
  H      -5.486803      4.392371      4.018814
  H      -8.745229      7.704384      4.756359
  H      -9.851664      8.749766      6.748346
  H      -8.596760      8.981148      8.888720
  H      -5.135592      7.187882      7.027682
  H      -6.138138      1.676847      4.747827
  H      -8.370310      4.633537      7.208604
  H     -10.389529      5.975940      7.822042
  H     -12.665055      5.139995      7.234168
  H     -10.875421      1.635511      5.427886
  N      -1.500085      2.620340      3.745189
  N      -0.473934      2.855327      3.108760
  H      -0.023738      2.012557      2.707858
74
Coordinates from ORCA-job orca E -13838.426037961643
  N      -2.131408      1.137855      6.038831
  Mo     -3.015896      2.549441      4.727165
  N      -4.788080      2.645344      5.972486
  C      -4.628677      3.492503      7.155669
  C      -3.199172      3.379145      7.641511
  N      -2.212894      3.600510      6.521207
  C      -0.900558      2.974543      6.874929
  C      -1.063861      1.443584      6.953884
  C      -2.067611      5.083139      6.236563
  C      -2.307570      5.368873      4.757390
  N      -3.436718      4.533496      4.336099
  H      -0.118593      0.955278      6.668014
  H      -1.314070      1.111424      7.974428
  H      -0.193251      3.241942      6.080163
  H      -0.535924      3.390738      7.827587
  H      -2.538692      6.434804      4.616190
  H      -1.428876      5.106241      4.154066
  H      -2.830976      5.600429      6.830881
  H      -1.077654      5.423105      6.572502
  H      -5.311856      3.180879      7.960434
  H      -4.894644      4.539686      6.921608
  H      -3.035560      2.369039      8.032464
  H      -2.980266      4.101034      8.444231
  C      -2.567157      0.051676      5.461114
  N      -3.421625      0.424548      4.478892
  C      -4.096376     -0.330266      3.548814
  O      -4.523169      0.205864      2.523696
  C      -4.303971     -1.785389      3.828532
  C      -4.245563     -2.689317      2.758500
  C      -4.465984     -4.045872      2.981809
  C      -4.767275     -4.517258      4.263189
  C      -4.844620     -3.603764      5.313320
  Br     -5.284602     -4.222767      7.064893
  C      -4.614017     -2.243886      5.117277
  C      -4.680136      5.065581      4.364162
  N      -4.955727      6.269475      4.777965
  C      -6.264529      6.708157      4.588319
  O      -6.892353      6.566866      3.538523
  C      -6.873509      7.387656      5.778871
  C      -8.200464      7.831547      5.703108
  C      -8.811520      8.400131      6.818073
  C      -8.115207      8.528685      8.024045
  C      -6.794806      8.083412      8.082993
  Br     -5.825693      8.245447      9.726610
  C      -6.162073      7.520334      6.980256
  C      -6.035184      2.325247      5.630531
  N      -7.101701      2.771373      6.266406
  C      -8.314081      2.218221      5.893326
  O      -8.465679      1.131825      5.316011
  C      -9.506696      3.049587      6.283433
  C      -9.374335      4.278211      6.945655
  C     -10.507121      5.019017      7.282894
  C     -11.783657      4.549312      6.964943
  C     -11.898288      3.325798      6.301139
  Br    -13.644080      2.674879      5.856415
  C     -10.784418      2.570510      5.956949
  H      -2.243828     -0.976948      5.670729
  H      -4.031397     -2.311160      1.758757
  H      -4.411760     -4.751615      2.151647
  H      -4.949542     -5.576782      4.440402
  H      -4.722475     -1.546832      5.947825
  H      -5.480266      4.398667      4.012953
  H      -8.737917      7.706713      4.763630
  H      -9.845627      8.743340      6.760219
  H      -8.590654      8.967025      8.901474
  H      -5.129053      7.180738      7.033922
  H      -6.136590      1.678958      4.742967
  H      -8.376155      4.639901      7.188361
  H     -10.400308      5.975467      7.797087
  H     -12.672998      5.123194      7.224201
  H     -10.871702      1.615750      5.438098
  N      -1.495846      2.620592      3.744878
  N      -0.466394      2.849188      3.111092
  H      -0.018034      2.002223      2.717528
74
Coordinates from ORCA-job orca E -13838.426068568318
  N      -2.128669      1.137777      6.027689
  Mo     -3.012766      2.555847      4.722706
  N      -4.785053      2.644744      5.968499
  C      -4.625257      3.489833      7.153620
  C      -3.196315      3.373964      7.639622
  N      -2.208633      3.599118      6.521113
  C      -0.897227      2.969967      6.871893
  C      -1.064221      1.439773      6.946743
  C      -2.061014      5.082535      6.241643
  C      -2.304448      5.375051      4.764249
  N      -3.433048      4.540881      4.340621
  H      -0.118970      0.949952      6.664446
  H      -1.319177      1.108012      7.965875
  H      -0.190454      3.238715      6.077265
  H      -0.530721      3.381422      7.825973
  H      -2.536200      6.441691      4.628891
  H      -1.426785      5.117348      4.157090
  H      -2.821148      5.598665      6.841197
  H      -1.069846      5.419433      6.576969
  H      -5.309470      3.177728      7.957187
  H      -4.889342      4.537495      6.919938
  H      -3.034839      2.362071      8.026537
  H      -2.976654      4.090885      8.446574
  C      -2.563649      0.054595      5.444897
  N      -3.417488      0.430234      4.462817
  C      -4.101720     -0.325337      3.540642
  O      -4.536610      0.207438      2.517212
  C      -4.310388     -1.779416      3.828343
  C      -4.254857     -2.688598      2.762492
  C      -4.479197     -4.043581      2.991915
  C      -4.782175     -4.507895      4.275480
  C      -4.856504     -3.589112      5.321465
  Br     -5.299690     -4.199423      7.074909
  C      -4.621348     -2.230933      5.119382
  C      -4.677125      5.071442      4.370597
  N      -4.953572      6.274064      4.787383
  C      -6.262171      6.713853      4.595544
  O      -6.886895      6.575703      3.543899
  C      -6.872201      7.392256      5.786526
  C      -8.199754      7.834079      5.709307
  C      -8.812168      8.403462      6.823644
  C      -8.116477      8.534159      8.030010
  C      -6.795885      8.089524      8.090639
  Br     -5.828966      8.251237      9.734636
  C      -6.161628      7.526078      6.988650
  C      -6.032365      2.320692      5.629439
  N      -7.098193      2.761107      6.269931
  C      -8.309591      2.202304      5.902898
  O      -8.457946      1.108423      5.339476
  C      -9.503642      3.035789      6.283708
  C      -9.373198      4.276375      6.923515
  C     -10.507644      5.019609      7.248908
  C     -11.783631      4.540263      6.942784
  C     -11.896001      3.305046      6.301695
  Br    -13.640529      2.640424      5.873695
  C     -10.780679      2.547398      5.968810
  H      -2.240152     -0.974615      5.651518
  H      -4.040285     -2.316015      1.760681
  H      -4.427035     -4.753660      2.165232
  H      -4.968420     -5.565999      4.457192
  H      -4.726671     -1.529499      5.946792
  H      -5.475853      4.404182      4.017498
  H      -8.737226      7.706059      4.769096
  H      -9.847098      8.744844      6.765110
  H      -8.592993      8.972782      8.906761
  H      -5.128600      7.187482      7.043586
  H      -6.134862      1.678922      4.738739
  H      -8.375647      4.645335      7.157922
  H     -10.402323      5.985770      7.744616
  H     -12.673652      5.116428      7.193137
  H     -10.866534      1.583743      5.466721
  N      -1.492580      2.628563      3.741032
  N      -0.463189      2.858030      3.106950
  H      -0.011698      2.009769      2.720569
74
Coordinates from ORCA-job orca E -13838.426087853448
  N      -2.125681      1.138440      6.016001
  Mo     -3.009166      2.563105      4.718538
  N      -4.780843      2.644696      5.964799
  C      -4.620923      3.485473      7.153044
  C      -3.192159      3.367462      7.638583
  N      -2.203829      3.597583      6.521795
  C      -0.893096      2.965373      6.869283
  C      -1.062339      1.435391      6.937816
  C      -2.054663      5.082150      6.249304
  C      -2.299319      5.382092      4.773510
  N      -3.427708      4.550009      4.346139
  H      -0.117525      0.944748      6.656409
  H      -1.320451      1.101125      7.955090
  H      -0.186799      3.236923      6.075251
  H      -0.525226      3.371606      7.825100
  H      -2.530841      6.449481      4.643402
  H      -1.421911      5.128268      4.164195
  H      -2.813222      5.596477      6.852519
  H      -1.062823      5.416028      6.585557
  H      -5.305526      3.170687      7.955163
  H      -4.884152      4.534136      6.922702
  H      -3.031620      2.353520      8.020373
  H      -2.972301      4.079582      8.449708
  C      -2.562101      0.058081      5.428711
  N      -3.414441      0.437602      4.447287
  C      -4.109122     -0.318125      3.533095
  O      -4.550270      0.211214      2.510652
  C      -4.321311     -1.770590      3.828665
  C      -4.270121     -2.685553      2.767658
  C      -4.499077     -4.038646      3.004426
  C      -4.802519     -4.494769      4.290775
  C      -4.872542     -3.570189      5.331946
  Br     -5.316523     -4.170053      7.088546
  C      -4.632407     -2.213966      5.122517
  C      -4.671810      5.080568      4.375738
  N      -4.948915      6.282108      4.795336
  C      -6.256501      6.724148      4.600842
  O      -6.878812      6.588478      3.547095
  C      -6.868553      7.400152      5.792178
  C      -8.195884      7.842080      5.713593
  C      -8.810192      8.409649      6.827732
  C      -8.116180      8.538936      8.035050
  C      -6.795217      8.094954      8.097147
  Br     -5.828960      8.257958      9.742411
  C      -6.159493      7.532697      6.995296
  C      -6.027785      2.316382      5.627948
  N      -7.094003      2.749435      6.272323
  C      -8.303211      2.183284      5.910940
  O      -8.447045      1.082239      5.360688
  C      -9.500255      3.016905      6.282350
  C      -9.374098      4.269750      6.898902
  C     -10.511337      5.013438      7.212825
  C     -11.785810      4.521926      6.919512
  C     -11.893960      3.274097      6.302748
  Br    -13.636210      2.592723      5.892639
  C     -10.775637      2.516325      5.980613
  H      -2.240500     -0.972279      5.632811
  H      -4.055639     -2.319290      1.763503
  H      -4.450153     -4.753557      2.181700
  H      -4.992593     -5.551262      4.478102
  H      -4.733858     -1.507434      5.946152
  H      -5.469564      4.413877      4.019767
  H      -8.730786      7.717585      4.772414
  H      -9.844531      8.751977      6.768206
  H      -8.593655      8.977254      8.911546
  H      -5.125983      7.195245      7.051271
  H      -6.130000      1.678268      4.734444
  H      -8.377690      4.647890      7.124000
  H     -10.409347      5.989558      7.689655
  H     -12.678368      5.097743      7.162211
  H     -10.858275      1.543295      5.496709
  N      -1.489138      2.639002      3.737168
  N      -0.460959      2.869820      3.101794
  H      -0.005499      2.021007      2.720821
74
Coordinates from ORCA-job orca E -13838.426105347831
  N      -2.124015      1.139284      6.006657
  Mo     -3.006001      2.568519      4.714660
  N      -4.777878      2.643493      5.960697
  C      -4.618233      3.481656      7.150682
  C      -3.189715      3.362283      7.636581
  N      -2.200369      3.596418      6.521777
  C      -0.890164      2.961824      6.867204
  C      -1.060650      1.431702      6.930324
  C      -2.050171      5.081960      6.255391
  C      -2.295685      5.388255      4.781135
  N      -3.423667      4.557469      4.350876
  H      -0.116340      0.939956      6.649116
  H      -1.321351      1.094932      7.946236
  H      -0.183865      3.236027      6.073940
  H      -0.521821      3.363825      7.824779
  H      -2.527306      6.456174      4.655369
  H      -1.418382      5.137987      4.170097
  H      -2.807787      5.594723      6.861186
  H      -1.057860      5.413232      6.592683
  H      -5.303437      3.165310      7.951656
  H      -4.880719      4.530985      6.922546
  H      -3.029915      2.346657      8.014147
  H      -2.970684      4.070791      8.450994
  C      -2.561244      0.061126      5.415496
  N      -3.411796      0.443784      4.434093
  C      -4.112546     -0.312782      3.524889
  O      -4.555761      0.212678      2.501513
  C      -4.329226     -1.763376      3.827469
  C      -4.278255     -2.684288      2.771934
  C      -4.511551     -4.035420      3.016171
  C      -4.819144     -4.482873      4.304672
  C      -4.889163     -3.552321      5.340367
  Br     -5.338906     -4.141302      7.099177
  C      -4.644506     -2.198093      5.123443
  C      -4.667822      5.087937      4.380859
  N      -4.945697      6.288290      4.803288
  C      -6.252523      6.731815      4.606864
  O      -6.872779      6.598751      3.551511
  C      -6.865897      7.406777      5.797973
  C      -8.192872      7.849536      5.718155
  C      -8.807806      8.417217      6.831873
  C      -8.114863      8.545528      8.039951
  C      -6.794588      8.099975      8.103341
  Br     -5.831359      8.258910      9.749992
  C      -6.158094      7.538063      7.001820
  C      -6.024148      2.310425      5.626477
  N      -7.090806      2.737425      6.273498
  C      -8.298457      2.165072      5.917904
  O      -8.439843      1.058428      5.378672
  C      -9.497260      3.000033      6.281462
  C      -9.373265      4.263360      6.877367
  C     -10.511817      5.008796      7.181800
  C     -11.785571      4.508498      6.900107
  C     -11.891864      3.250042      6.305203
  Br    -13.633066      2.556802      5.911408
  C     -10.771772      2.490537      5.992231
  H      -2.241690     -0.970484      5.617045
  H      -4.060678     -2.324633      1.765988
  H      -4.462619     -4.755503      2.198019
  H      -5.012476     -5.537757      4.497694
  H      -4.745442     -1.485898      5.942240
  H      -5.465188      4.421368      4.023387
  H      -8.727382      7.725930      4.775830
  H      -9.841961      8.760166      6.771437
  H      -8.593125      8.983186      8.916194
  H      -5.125305      7.199183      7.058971
  H      -6.125733      1.673505      4.732286
  H      -8.377275      4.648078      7.093641
  H     -10.411495      5.993149      7.642219
  H     -12.679914      5.084826      7.136876
  H     -10.853009      1.509391      5.525131
  N      -1.485527      2.648005      3.733955
  N      -0.459207      2.879805      3.096149
  H      -0.000659      2.031160      2.717960
74
Coordinates from ORCA-job orca E -13838.426120296039
  N      -2.124814      1.140235      6.000309
  Mo     -3.003739      2.572565      4.711462
  N      -4.776850      2.642298      5.955491
  C      -4.618037      3.479198      7.146579
  C      -3.190193      3.358849      7.634322
  N      -2.199348      3.595616      6.521809
  C      -0.889817      2.959163      6.866872
  C      -1.061067      1.428803      6.925388
  C      -2.048258      5.081800      6.259984
  C      -2.292987      5.392518      4.786614
  N      -3.420852      4.562993      4.353540
  H      -0.117354      0.936309      6.643948
  H      -1.323650      1.089429      7.939953
  H      -0.182725      3.235377      6.074946
  H      -0.522051      3.358144      7.825985
  H      -2.524267      6.460789      4.663380
  H      -1.415313      5.143820      4.175465
  H      -2.805826      5.593613      6.866655
  H      -1.055764      5.411092      6.598648
  H      -5.304284      3.162219      7.946421
  H      -4.879656      4.529054      6.919912
  H      -3.031164      2.342071      8.009110
  H      -2.973003      4.065323      8.450934
  C      -2.562164      0.063676      5.405795
  N      -3.409879      0.448839      4.423160
  C      -4.112157     -0.308870      3.515563
  O      -4.552585      0.212775      2.489304
  C      -4.333913     -1.757409      3.824010
  C      -4.278921     -2.684431      2.774354
  C      -4.516282     -4.033553      3.025811
  C      -4.831889     -4.472199      4.315474
  C      -4.906172     -3.535486      5.345147
  Br     -5.366882     -4.113129      7.104974
  C      -4.657468     -2.183226      5.121039
  C      -4.664740      5.094267      4.383677
  N      -4.942248      6.293882      4.808484
  C      -6.248164      6.739437      4.611601
  O      -6.867898      6.608591      3.555376
  C      -6.861718      7.413719      5.802828
  C      -8.187692      7.859287      5.722632
  C      -8.802319      8.426844      6.836315
  C      -8.110159      8.552410      8.044861
  C      -6.790632      8.104724      8.108682
  Br     -5.828216      8.260961      9.756270
  C      -6.154452      7.542931      7.007075
  C      -6.022542      2.303899      5.625064
  N      -7.089339      2.726515      6.274302
  C      -8.295576      2.148059      5.925152
  O      -8.434881      1.036276      5.396040
  C      -9.496038      2.983776      6.282008
  C      -9.373694      4.256724      6.858028
  C     -10.513150      5.003706      7.154901
  C     -11.786373      4.495243      6.885556
  C     -11.891411      3.227207      6.311458
  Br    -13.632012      2.522671      5.935391
  C     -10.769906      2.466059      6.005997
  H      -2.244502     -0.968804      5.605805
  H      -4.054956     -2.331535      1.767393
  H      -4.464130     -4.758948      2.212620
  H      -5.028022     -5.525490      4.513995
  H      -4.761473     -1.465072      5.934223
  H      -5.462338      4.428657      4.024620
  H      -8.721545      7.739009      4.779735
  H      -9.835575      8.772231      6.775438
  H      -8.588270      8.989853      8.921156
  H      -5.122216      7.202135      7.064747
  H      -6.123766      1.665500      4.732232
  H      -8.377990      4.647513      7.064548
  H     -10.414084      5.995407      7.599965
  H     -12.681943      5.072040      7.117623
  H     -10.850197      1.477041      5.555461
  N      -1.482068      2.655235      3.732302
  N      -0.456650      2.887137      3.093406
  H       0.003259      2.038926      2.715415
74
Coordinates from ORCA-job orca E -13838.426133265511
  N      -2.126680      1.141949      5.995441
  Mo     -3.001253      2.576843      4.708432
  N      -4.776276      2.642044      5.949783
  C      -4.618693      3.478894      7.141375
  C      -3.191691      3.357621      7.631823
  N      -2.198914      3.595927      6.521589
  C      -0.890343      2.957619      6.867333
  C      -1.062638      1.426987      6.921882
  C      -2.046629      5.082530      6.263231
  C      -2.290005      5.396733      4.790403
  N      -3.417953      4.568395      4.354783
  H      -0.119391      0.933912      6.639714
  H      -1.326491      1.085057      7.935419
  H      -0.181693      3.235150      6.077178
  H      -0.523928      3.354285      7.827942
  H      -2.520879      6.465262      4.669088
  H      -1.411910      5.148555      4.179685
  H      -2.804359      5.593685      6.870212
  H      -1.054013      5.410097      6.603196
  H      -5.306195      3.162049      7.940202
  H      -4.879442      4.529040      6.915279
  H      -3.033470      2.340141      8.005081
  H      -2.976726      4.063193      8.449781
  C      -2.564118      0.066912      5.397924
  N      -3.408557      0.454464      4.413345
  C      -4.109457     -0.304859      3.505351
  O      -4.544034      0.212960      2.474925
  C      -4.337077     -1.751026      3.820030
  C      -4.276477     -2.684857      2.776914
  C      -4.519049     -4.031677      3.035899
  C      -4.845394     -4.460776      4.326150
  C      -4.925382     -3.517179      5.349041
  Br     -5.400625     -4.082066      7.109219
  C      -4.671622     -2.167103      5.117511
  C      -4.661472      5.100676      4.384863
  N      -4.938271      6.299627      4.811921
  C      -6.243720      6.746471      4.615948
  O      -6.863905      6.618070      3.559552
  C      -6.856724      7.419588      5.807930
  C      -8.181696      7.868468      5.728016
  C      -8.795350      8.435588      6.842273
  C      -8.103386      8.557477      8.051318
  C      -6.785048      8.106488      8.114839
  Br     -5.823414      8.257045      9.763233
  C      -6.149829      7.545108      7.012639
  C      -6.021144      2.297551      5.623125
  N      -7.088179      2.717616      6.273292
  C      -8.292993      2.132680      5.930565
  O      -8.429815      1.016276      5.410351
  C      -9.495297      2.968107      6.281571
  C      -9.374652      4.249972      6.838016
  C     -10.515013      4.997754      7.128957
  C     -11.787703      4.480941      6.873113
  C     -11.891356      3.203557      6.319640
  Br    -13.631310      2.487353      5.962903
  C     -10.768538      2.441661      6.020009
  H      -2.248397     -0.966350      5.596988
  H      -4.043932     -2.339362      1.769321
  H      -4.462578     -4.762809      2.228170
  H      -5.045236     -5.512278      4.530422
  H      -4.780095     -1.442476      5.924385
  H      -5.459556      4.436130      4.024394
  H      -8.715771      7.751387      4.784686
  H      -9.827724      8.783796      6.781395
  H      -8.580863      8.994327      8.928139
  H      -5.118586      7.201288      7.070360
  H      -6.121727      1.655312      4.732993
  H      -8.379265      4.647050      7.033655
  H     -10.417251      5.996159      7.559073
  H     -12.684035      5.058470      7.100786
  H     -10.847774      1.445651      5.585183
  N      -1.478431      2.660883      3.731033
  N      -0.453178      2.889681      3.091092
  H       0.005617      2.040594      2.713425
74
Coordinates from ORCA-job orca E -13838.426144305075
  N      -2.128799      1.143824      5.991675
  Mo     -2.999047      2.580754      4.705394
  N      -4.776529      2.642359      5.943587
  C      -4.620393      3.479288      7.135712
  C      -3.194384      3.357290      7.629212
  N      -2.199495      3.596638      6.521063
  C      -0.891896      2.957022      6.868238
  C      -1.064986      1.426235      6.919380
  C      -2.046182      5.083522      6.265147
  C      -2.287896      5.400228      4.792524
  N      -3.415957      4.572814      4.354664
  H      -0.121926      0.933524      6.635914
  H      -1.329032      1.081667      7.931997
  H      -0.181348      3.235482      6.080138
  H      -0.527414      3.352077      7.830191
  H      -2.518521      6.468918      4.672705
  H      -1.409399      5.151960      4.182494
  H      -2.804435      5.593966      6.872006
  H      -1.053692      5.410127      6.606398
  H      -5.309269      3.162440      7.933362
  H      -4.880475      4.529600      6.910000
  H      -3.036804      2.339554      8.002003
  H      -2.981664      4.062721      8.447906
  C      -2.565980      0.070077      5.391679
  N      -3.407161      0.459537      4.404777
  C      -4.105113     -0.301433      3.495280
  O      -4.533211      0.213325      2.460743
  C      -4.338242     -1.745331      3.815868
  C      -4.271561     -2.685798      2.779065
  C      -4.519521     -4.030372      3.044858
  C      -4.857404     -4.450528      4.335091
  C      -4.943456     -3.500219      5.351356
  Br     -5.434316     -4.052603      7.111248
  C      -4.684491     -2.152234      5.113193
  C      -4.659195      5.105780      4.385527
  N      -4.934967      6.304310      4.814502
  C      -6.240395      6.751797      4.620688
  O      -6.862270      6.624814      3.565117
  C      -6.851553      7.424532      5.813852
  C      -8.175381      7.877211      5.735066
  C      -8.787129      8.444424      6.850301
  C      -8.094619      8.562483      8.059400
  C      -6.777431      8.108035      8.121765
  Br     -5.814754      8.253844      9.770087
  C      -6.144049      7.546575      7.018614
  C      -6.020699      2.291402      5.621098
  N      -7.087704      2.710237      6.271960
  C      -8.291114      2.118837      5.936079
  O      -8.425042      0.997452      5.425516
  C      -9.495265      2.953724      6.281006
  C      -9.376336      4.244517      6.816718
  C     -10.517717      4.992806      7.102015
  C     -11.789838      4.467443      6.860920
  C     -11.891823      3.181386      6.328080
  Br    -13.631104      2.453386      5.991933
  C     -10.767902      2.418733      6.034353
  H      -2.252175     -0.963742      5.590564
  H      -4.029851     -2.347343      1.771226
  H      -4.458382     -4.766853      2.242302
  H      -5.061290     -5.500268      4.544582
  H      -4.797840     -1.421669      5.914091
  H      -5.457950      4.442278      4.024268
  H      -8.710183      7.763087      4.791936
  H      -9.818433      8.795955      6.790026
  H      -8.570647      8.999409      8.936949
  H      -5.113631      7.199888      7.075621
  H      -6.120998      1.644261      4.734483
  H      -8.381330      4.648045      7.000622
  H     -10.421289      5.998103      7.516147
  H     -12.686551      5.045903      7.083624
  H     -10.845990      1.415684      5.615463
  N      -1.474828      2.664944      3.730168
  N      -0.448787      2.889522      3.090155
  H       0.007477      2.038928      2.713045
74
Coordinates from ORCA-job orca E -13838.426152107655
  N      -2.129509      1.145238      5.988954
  Mo     -2.997991      2.583559      4.703287
  N      -4.776939      2.642569      5.940113
  C      -4.621692      3.478946      7.132981
  C      -3.196106      3.356871      7.627816
  N      -2.200260      3.597351      6.520527
  C      -0.893078      2.957428      6.868486
  C      -1.066193      1.426523      6.917369
  C      -2.046811      5.084478      6.266124
  C      -2.287244      5.402585      4.793486
  N      -3.415319      4.575641      4.354198
  H      -0.122852      0.935100      6.632171
  H      -1.329201      1.079688      7.929527
  H      -0.181358      3.236651      6.081772
  H      -0.530061      3.351691      7.831249
  H      -2.517894      6.471354      4.674725
  H      -1.408507      5.154125      4.183922
  H      -2.805913      5.593936      6.872718
  H      -1.054740      5.411187      6.608479
  H      -5.311001      3.161092      7.929854
  H      -4.882113      4.529343      6.908193
  H      -3.038174      2.339183      8.000559
  H      -2.984492      4.062421      8.446758
  C      -2.566819      0.072265      5.387828
  N      -3.406443      0.462819      4.399816
  C      -4.102264     -0.299172      3.489254
  O      -4.526115      0.213821      2.452197
  C      -4.338138     -1.741776      3.813639
  C      -4.267779     -2.686437      2.780679
  C      -4.519040     -4.029662      3.050418
  C      -4.864043     -4.444575      4.340418
  C      -4.953629     -3.490042      5.352596
  Br     -5.454086     -4.034535      7.112207
  C      -4.691465     -2.143290      5.110649
  C      -4.658492      5.108523      4.385872
  N      -4.933873      6.306748      4.816103
  C      -6.239839      6.753566      4.624667
  O      -6.864131      6.625648      3.570765
  C      -6.848688      7.426951      5.818776
  C      -8.171814      7.882170      5.741416
  C      -8.781429      8.450127      6.857542
  C      -8.087550      8.566239      8.066219
  C      -6.771251      8.109054      8.127108
  Br     -5.806614      8.251911      9.774554
  C      -6.139983      7.546839      7.023110
  C      -6.020601      2.287354      5.619972
  N      -7.087599      2.706642      6.270628
  C      -8.290174      2.111096      5.939278
  O      -8.421948      0.986232      5.435600
  C      -9.495484      2.945842      6.279565
  C      -9.377715      4.242606      6.800504
  C     -10.519848      4.991302      7.081691
  C     -11.791572      4.460102      6.851262
  C     -11.892232      3.167918      6.332915
  Br    -13.631060      2.431994      6.010963
  C     -10.767742      2.405031      6.043150
  H      -2.254522     -0.961894      5.587162
  H      -4.020519     -2.352204      1.772785
  H      -4.455094     -4.769255      2.250877
  H      -5.070592     -5.493224      4.552978
  H      -4.807660     -1.409438      5.908209
  H      -5.457550      4.445481      4.024502
  H      -8.707935      7.768947      4.798908
  H      -9.812073      8.803920      6.798178
  H      -8.561901      9.003860      8.944364
  H      -5.110188      7.198147      7.078966
  H      -6.120767      1.636228      4.735881
  H      -8.383040      4.650466      6.976270
  H     -10.424364      6.001170      7.484323
  H     -12.688406      5.039351      7.070029
  H     -10.844892      1.397869      5.634448
  N      -1.473287      2.666607      3.729171
  N      -0.446209      2.886444      3.089235
  H       0.006941      2.033548      2.713822
74
Coordinates from ORCA-job orca E -13838.426172946254
  N      -2.130509      1.146500      5.988144
  Mo     -3.003026      2.583680      4.703194
  N      -4.779761      2.640828      5.944082
  C      -4.623565      3.480095      7.134698
  C      -3.197045      3.360265      7.627507
  N      -2.202915      3.599409      6.518051
  C      -0.894925      2.960690      6.864998
  C      -1.066426      1.429606      6.914721
  C      -2.050375      5.086292      6.261272
  C      -2.294700      5.402453      4.788738
  N      -3.424013      4.574595      4.354311
  H      -0.122731      0.940065      6.627043
  H      -1.326124      1.082167      7.927558
  H      -0.184141      3.239949      6.077497
  H      -0.531365      3.355997      7.827094
  H      -2.526149      6.471013      4.669652
  H      -1.417887      5.153141      4.176769
  H      -2.808420      5.596037      6.868943
  H      -1.057771      5.414177      6.600922
  H      -5.311275      3.162818      7.933180
  H      -4.885659      4.529704      6.908215
  H      -3.037337      2.343719      8.002602
  H      -2.984521      4.067947      8.444400
  C      -2.568379      0.072919      5.388681
  N      -3.409946      0.462263      4.401781
  C      -4.104608     -0.300854      3.491284
  O      -4.528876      0.211556      2.454147
  C      -4.336972     -1.744123      3.815375
  C      -4.262754     -2.688430      2.782225
  C      -4.511513     -4.032279      3.050772
  C      -4.858169     -4.448619      4.339729
  C      -4.951462     -3.494503      5.352067
  Br     -5.454328     -4.040406      7.110416
  C      -4.691583     -2.147071      5.111450
  C      -4.667643      5.105562      4.393621
  N      -4.941770      6.304119      4.823921
  C      -6.251214      6.746179      4.645538
  O      -6.889604      6.605680      3.602063
  C      -6.846034      7.428359      5.841839
  C      -8.171341      7.879338      5.778131
  C      -8.767399      8.456049      6.897151
  C      -8.057550      8.585193      8.095240
  C      -6.739390      8.131772      8.142622
  Br     -5.752645      8.292629      9.775229
  C      -6.121543      7.560925      7.035425
  C      -6.023044      2.280791      5.627560
  N      -7.090564      2.704472      6.274678
  C      -8.291025      2.100249      5.951679
  O      -8.418384      0.965837      5.468520
  C      -9.499392      2.939058      6.270321
  C      -9.386852      4.250136      6.754712
  C     -10.532147      5.002139      7.013849
  C     -11.801715      4.459763      6.798540
  C     -11.896905      3.153357      6.316078
  Br    -13.632832      2.402163      6.013931
  C     -10.769531      2.387270      6.047781
  H      -2.255882     -0.960974      5.588849
  H      -4.014421     -2.353231      1.774967
  H      -4.444456     -4.771215      2.250888
  H      -5.063159     -5.497732      4.551366
  H      -4.810597     -1.414200      5.909470
  H      -5.468288      4.440674      4.039548
  H      -8.719724      7.755648      4.844161
  H      -9.799586      8.806893      6.848302
  H      -8.521136      9.030098      8.975482
  H      -5.090019      7.215906      7.080303
  H      -6.122853      1.622945      4.748234
  H      -8.393876      4.666836      6.918767
  H     -10.440788      6.023627      7.386613
  H     -12.700833      5.041710      6.999802
  H     -10.842466      1.369307      5.665821
  N      -1.480708      2.665908      3.725685
  N      -0.454525      2.882770      3.083142
  H      -0.007896      2.028679      2.703394
74
Coordinates from ORCA-job orca E -13838.426170818233
  N      -2.134889      1.144078      5.989080
  Mo     -3.020303      2.580606      4.709669
  N      -4.790445      2.628276      5.962700
  C      -4.632306      3.471281      7.149887
  C      -3.202807      3.357557      7.635556
  N      -2.214292      3.597938      6.520473
  C      -0.903560      2.962895      6.862893
  C      -1.069699      1.431159      6.912035
  C      -2.065738      5.085069      6.261009
  C      -2.320509      5.399294      4.789465
  N      -3.452125      4.568927      4.365598
  H      -0.124545      0.947649      6.618111
  H      -1.321559      1.080516      7.925793
  H      -0.195840      3.244583      6.073584
  H      -0.538573      3.359044      7.824047
  H      -2.554688      6.467450      4.671816
  H      -1.448436      5.150323      4.170797
  H      -2.821225      5.593709      6.872792
  H      -1.072040      5.416056      6.594276
  H      -5.315034      3.151936      7.951882
  H      -4.899903      4.519341      6.923018
  H      -3.036895      2.342791      8.013033
  H      -2.987738      4.067927      8.449476
  C      -2.573636      0.069855      5.391816
  N      -3.421060      0.457674      4.409259
  C      -4.111362     -0.305139      3.495545
  O      -4.542951      0.211384      2.463489
  C      -4.331044     -1.752432      3.810624
  C      -4.249135     -2.688538      2.770338
  C      -4.486987     -4.036318      3.027642
  C      -4.830944     -4.465840      4.312673
  C      -4.931349     -3.520063      5.332308
  Br     -5.430513     -4.083048      7.085947
  C      -4.681785     -2.168699      5.103182
  C      -4.697286      5.093595      4.424628
  N      -4.969202      6.293053      4.854398
  C      -6.288645      6.719234      4.712464
  O      -6.965659      6.541793      3.700156
  C      -6.836849      7.447650      5.904062
  C      -8.165127      7.893522      5.876349
  C      -8.715645      8.517400      6.993612
  C      -7.956476      8.699525      8.154097
  C      -6.636332      8.249639      8.166071
  Br     -5.581544      8.484189      9.746229
  C      -6.063616      7.631842      7.059651
  C      -6.032380      2.258677      5.651733
  N      -7.102971      2.694078      6.286264
  C      -8.296263      2.065565      5.985223
  O      -8.410175      0.899472      5.580107
  C      -9.514573      2.910420      6.244844
  C      -9.419964      4.261929      6.604292
  C     -10.576010      5.016036      6.803655
  C     -11.838038      4.435633      6.655602
  C     -11.914787      3.088964      6.296361
  Br    -13.640636      2.284952      6.084859
  C     -10.777359      2.320479      6.086070
  H      -2.259948     -0.963664      5.591715
  H      -4.003406     -2.343396      1.765899
  H      -4.413582     -4.767844      2.221553
  H      -5.028381     -5.518031      4.515638
  H      -4.805676     -1.444456      5.908255
  H      -5.501100      4.423380      4.089135
  H      -8.751072      7.728564      4.972255
  H      -9.749486      8.866144      6.972358
  H      -8.384038      9.182772      9.032375
  H      -5.029669      7.291966      7.074960
  H      -6.129425      1.585443      4.783577
  H      -8.433095      4.709199      6.716445
  H     -10.498902      6.069808      7.074972
  H     -12.745247      5.019084      6.810663
  H     -10.835876      1.271437      5.796716
  N      -1.504991      2.664138      3.722452
  N      -0.481762      2.876380      3.073105
  H      -0.049854      2.020482      2.682127
74
Coordinates from ORCA-job orca E -13838.426208628754
  N      -2.132213      1.142223      5.991715
  Mo     -3.019773      2.577436      4.712365
  N      -4.787140      2.629155      5.968419
  C      -4.626014      3.470611      7.156173
  C      -3.195464      3.355725      7.638178
  N      -2.209768      3.596347      6.521009
  C      -0.898219      2.961402      6.860595
  C      -1.065197      1.429928      6.912743
  C      -2.062031      5.083404      6.260949
  C      -2.318019      5.397006      4.789645
  N      -3.449328      4.566338      4.365764
  H      -0.121009      0.944045      6.620134
  H      -1.317716      1.082356      7.927348
  H      -0.192795      3.241910      6.068746
  H      -0.530184      3.358338      7.820316
  H      -2.552063      6.465114      4.671164
  H      -1.445798      5.148605      4.170979
  H      -2.816528      5.592552      6.873540
  H      -1.067814      5.414126      6.592946
  H      -5.307212      3.151378      7.959563
  H      -4.893041      4.519196      6.930824
  H      -3.029624      2.340191      8.013658
  H      -2.977933      4.064697      8.452613
  C      -2.571894      0.067342      5.396287
  N      -3.421934      0.454440      4.415772
  C      -4.115443     -0.306725      3.503471
  O      -4.552337      0.212293      2.474706
  C      -4.332156     -1.755376      3.814131
  C      -4.256585     -2.686719      2.769279
  C      -4.490270     -4.036013      3.022770
  C      -4.823297     -4.471366      4.308896
  C      -4.917654     -3.530338      5.333315
  Br     -5.401786     -4.102199      7.088452
  C      -4.672427     -2.177580      5.107721
  C      -4.694150      5.092756      4.418487
  N      -4.966154      6.293196      4.845433
  C      -6.282962      6.723778      4.691177
  O      -6.952866      6.544806      3.674002
  C      -6.846018      7.437305      5.884694
  C      -8.177167      7.874010      5.849990
  C      -8.741214      8.484022      6.968101
  C      -7.992744      8.661660      8.136107
  C      -6.669510      8.221294      8.154962
  Br     -5.629852      8.449340      9.745973
  C      -6.083480      7.617014      7.048061
  C      -6.030908      2.268456      5.654827
  N      -7.099445      2.701730      6.294134
  C      -8.296301      2.083324      5.986090
  O      -8.416062      0.928924      5.550683
  C      -9.509940      2.932597      6.253721
  C      -9.407638      4.274511      6.646437
  C     -10.559227      5.032330      6.856574
  C     -11.824577      4.465554      6.685185
  C     -11.909235      3.128428      6.293610
  Br    -13.639412      2.342500      6.052890
  C     -10.775938      2.356287      6.072870
  H      -2.256593     -0.965909      5.595387
  H      -4.019117     -2.336880      1.764414
  H      -4.421823     -4.764150      2.213189
  H      -5.017049     -5.524826      4.508970
  H      -4.791757     -1.456807      5.916589
  H      -5.497204      4.423665      4.078585
  H      -8.754431      7.713439      4.939321
  H      -9.777467      8.825260      6.941737
  H      -8.430969      9.133704      9.015210
  H      -5.047461      7.283757      7.069118
  H      -6.130744      1.602523      4.781690
  H      -8.418333      4.711292      6.777595
  H     -10.476020      6.078364      7.155656
  H     -12.728706      5.051450      6.849551
  H     -10.840397      1.314362      5.760086
  N      -1.505890      2.661234      3.722516
  N      -0.484207      2.878195      3.072320
  H      -0.045330      2.023955      2.684607
74
Coordinates from ORCA-job orca E -13838.426211407763
  N      -2.132587      1.138316      5.996205
  Mo     -3.018186      2.573167      4.715129
  N      -4.786974      2.627650      5.968305
  C      -4.627200      3.468967      7.156286
  C      -3.197506      3.352834      7.640475
  N      -2.210198      3.592546      6.524753
  C      -0.899074      2.957288      6.865882
  C      -1.066743      1.425980      6.918875
  C      -2.061813      5.079430      6.264906
  C      -2.314826      5.392998      4.793252
  N      -3.445180      4.562659      4.366607
  H      -0.122455      0.938653      6.629288
  H      -1.322216      1.079928      7.933221
  H      -0.192958      3.237141      6.074391
  H      -0.531532      3.354439      7.825732
  H      -2.548278      6.461108      4.673874
  H      -1.441053      5.144609      4.176645
  H      -2.817128      5.588890      6.876248
  H      -1.067978      5.409648      6.598617
  H      -5.309912      3.150715      7.958797
  H      -4.892881      4.517915      6.930217
  H      -3.033425      2.337039      8.015755
  H      -2.980555      4.061417      8.455396
  C      -2.571219      0.063237      5.400377
  N      -3.420827      0.450331      4.419529
  C      -4.113941     -0.309151      3.505757
  O      -4.548363      0.211660      2.476706
  C      -4.327781     -1.759394      3.810883
  C      -4.250254     -2.686408      2.762386
  C      -4.480482     -4.037300      3.010886
  C      -4.811700     -4.478362      4.295656
  C      -4.908376     -3.541637      5.323705
  Br     -5.390372     -4.121730      7.076875
  C      -4.666926     -2.187371      5.102981
  C      -4.689555      5.090717      4.412402
  N      -4.962167      6.291203      4.839006
  C      -6.275910      6.726308      4.671739
  O      -6.931752      6.562024      3.642702
  C      -6.849387      7.439384      5.860480
  C      -8.176262      7.887340      5.809028
  C      -8.751478      8.495757      6.922249
  C      -8.018538      8.661027      8.101819
  C      -6.699288      8.209904      8.137237
  Br     -5.681582      8.419793      9.744830
  C      -6.102171      7.606940      7.035564
  C      -6.031382      2.273694      5.649579
  N      -7.099619      2.705201      6.290388
  C      -8.299409      2.097850      5.971543
  O      -8.424723      0.952574      5.514317
  C      -9.509378      2.943916      6.264452
  C      -9.401170      4.273906      6.694918
  C     -10.549371      5.029154      6.930863
  C     -11.817251      4.471679      6.747308
  C     -11.907925      3.146412      6.318472
  Br    -13.641429      2.372907      6.062410
  C     -10.777878      2.376964      6.072300
  H      -2.255127     -0.969862      5.599154
  H      -4.014029     -2.332071      1.758778
  H      -4.410602     -4.762258      2.198579
  H      -5.002460     -5.533126      4.491831
  H      -4.788698     -1.469823      5.914327
  H      -5.491625      4.423030      4.067119
  H      -8.741684      7.736308      4.889264
  H      -9.784669      8.844992      6.883170
  H      -8.465728      9.131308      8.977341
  H      -5.069580      7.264237      7.070057
  H      -6.131449      1.613789      4.771928
  H      -8.410114      4.703590      6.836044
  H     -10.461534      6.065603      7.260829
  H     -12.718877      5.055378      6.932096
  H     -10.847025      1.344221      5.731455
  N      -1.502562      2.657332      3.727722
  N      -0.480005      2.877452      3.080105
  H      -0.034671      2.024326      2.696736
74
Coordinates from ORCA-job orca E -13838.426215689495
  N      -2.131261      1.137367      5.994857
  Mo     -3.021757      2.570863      4.715781
  N      -4.787965      2.621540      5.972753
  C      -4.627354      3.464925      7.159083
  C      -3.196761      3.350779      7.641160
  N      -2.211771      3.591548      6.523650
  C      -0.899122      2.958169      6.862584
  C      -1.064410      1.426574      6.916000
  C      -2.066087      5.078616      6.263425
  C      -2.323634      5.392025      4.792531
  N      -3.453750      4.559635      4.369066
  H      -0.119891      0.940442      6.625239
  H      -1.318118      1.080264      7.930693
  H      -0.194768      3.238962      6.069831
  H      -0.530509      3.355911      7.821795
  H      -2.559210      6.459708      4.673818
  H      -1.451118      5.145077      4.173563
  H      -2.820365      5.587124      6.876838
  H      -1.071730      5.410091      6.594319
  H      -5.308524      3.147011      7.963093
  H      -4.894300      4.513529      6.932550
  H      -3.030706      2.335259      8.016266
  H      -2.979454      4.059956      8.455446
  C      -2.569603      0.061639      5.399960
  N      -3.421531      0.447625      4.420713
  C      -4.112956     -0.312735      3.506404
  O      -4.551406      0.208502      2.479267
  C      -4.322643     -1.763840      3.809971
  C      -4.243392     -2.689450      2.760421
  C      -4.468842     -4.041343      3.007945
  C      -4.796784     -4.484719      4.292807
  C      -4.895246     -3.549418      5.321933
  Br     -5.372593     -4.132965      7.075269
  C      -4.658682     -2.194124      5.102139
  C      -4.699071      5.084766      4.419213
  N      -4.973283      6.284171      4.848414
  C      -6.290117      6.713004      4.688390
  O      -6.953744      6.540162      3.665615
  C      -6.858314      7.428076      5.878518
  C      -8.187870      7.869099      5.835185
  C      -8.757581      8.479976      6.949853
  C      -8.016352      8.654897      8.122797
  C      -6.694663      8.210540      8.150267
  Br     -5.665801      8.433834      9.748885
  C      -6.103025      7.605030      7.047032
  C      -6.032971      2.269081      5.655023
  N      -7.100518      2.706794      6.292405
  C      -8.302018      2.100881      5.978364
  O      -8.431403      0.946992      5.544386
  C      -9.508705      2.956852      6.255210
  C      -9.395113      4.300143      6.640809
  C     -10.540224      5.064720      6.860699
  C     -11.810326      4.503383      6.706754
  C     -11.906465      3.164728      6.323066
  Br    -13.643131      2.385545      6.108400
  C     -10.779451      2.385939      6.092196
  H      -2.252304     -0.971163      5.598401
  H      -4.009583     -2.333351      1.756859
  H      -4.397629     -4.765278      2.194852
  H      -4.983607     -5.540314      4.488254
  H      -4.781809     -1.477691      5.914276
  H      -5.501059      4.414785      4.078047
  H      -8.759416      7.711045      4.920398
  H      -9.792628      8.824390      6.916986
  H      -8.459217      9.127202      8.999388
  H      -5.068597      7.267318      7.075192
  H      -6.134206      1.606870      4.779329
  H      -8.402611      4.733392      6.759285
  H     -10.448198      6.111508      7.155189
  H     -12.709658      5.094201      6.880038
  H     -10.852813      1.342819      5.785562
  N      -1.508759      2.657189      3.724555
  N      -0.488311      2.876891      3.073569
  H      -0.042171      2.023315      2.691909
74
Coordinates from ORCA-job orca E -13838.426223437009
  N      -2.134705      1.133802      5.997118
  Mo     -3.028075      2.569223      4.721476
  N      -4.792503      2.615312      5.981393
  C      -4.632112      3.458286      7.167913
  C      -3.200760      3.345355      7.648310
  N      -2.216683      3.587547      6.529956
  C      -0.903730      2.954099      6.867336
  C      -1.068341      1.422429      6.918714
  C      -2.070682      5.074881      6.270832
  C      -2.329791      5.389578      4.800395
  N      -3.461278      4.558323      4.378481
  H      -0.123440      0.937577      6.627004
  H      -1.321477      1.074437      7.932942
  H      -0.199849      3.236169      6.074636
  H      -0.534806      3.350673      7.826903
  H      -2.564725      6.457540      4.682866
  H      -1.458478      5.142238      4.179913
  H      -2.823985      5.583205      6.885583
  H      -1.075827      5.405790      6.600773
  H      -5.311979      3.138616      7.972354
  H      -4.900786      4.506718      6.942772
  H      -3.033313      2.329748      8.022668
  H      -2.982957      4.054097      8.462826
  C      -2.573144      0.058878      5.400983
  N      -3.426617      0.446259      4.423622
  C      -4.115542     -0.311569      3.505557
  O      -4.559426      0.214804      2.483306
  C      -4.322289     -1.764435      3.802568
  C      -4.245059     -2.684436      2.747889
  C      -4.467262     -4.038003      2.988925
  C      -4.789828     -4.488825      4.272515
  C      -4.885982     -3.559120      5.306939
  Br     -5.355593     -4.152726      7.058918
  C      -4.652624     -2.202234      5.093617
  C      -4.705830      5.084393      4.432549
  N      -4.975958      6.285968      4.859127
  C      -6.293122      6.716160      4.704377
  O      -6.968933      6.524766      3.693027
  C      -6.847315      7.452618      5.888226
  C      -8.174800      7.900306      5.849387
  C      -8.730259      8.535158      6.957920
  C      -7.976881      8.727148      8.120453
  C      -6.657640      8.275386      8.143737
  Br     -5.611930      8.523070      9.727731
  C      -6.079973      7.646345      7.046208
  C      -6.036910      2.260393      5.663530
  N      -7.106101      2.696018      6.299448
  C      -8.303727      2.079361      5.991871
  O      -8.424527      0.920391      5.569052
  C      -9.516605      2.931317      6.253474
  C      -9.413616      4.284752      6.604704
  C     -10.564852      5.043764      6.811539
  C     -11.830379      4.466851      6.679807
  C     -11.915847      3.118356      6.329645
  Br    -13.646239      2.317521      6.145480
  C     -10.782814      2.344945      6.110993
  H      -2.255736     -0.974220      5.597705
  H      -4.015448     -2.322574      1.745434
  H      -4.397686     -4.757379      2.171658
  H      -4.974183     -5.545748      4.462969
  H      -4.773616     -1.490662      5.910341
  H      -5.509988      4.415416      4.094903
  H      -8.755582      7.729208      4.942814
  H      -9.763274      8.885931      6.928243
  H      -8.408606      9.218457      8.992168
  H      -5.047055      7.303837      7.070300
  H      -6.136048      1.594720      4.790200
  H      -8.424974      4.730728      6.707121
  H     -10.481179      6.098449      7.078604
  H     -12.734323      5.053261      6.843899
  H     -10.847872      1.294104      5.829820
  N      -1.516645      2.656639      3.728200
  N      -0.496717      2.875510      3.076038
  H      -0.052123      2.021392      2.694032
74
Coordinates from ORCA-job orca E -13838.426231180767
  N      -2.133706      1.131485      5.999822
  Mo     -3.027587      2.565849      4.723325
  N      -4.791818      2.614160      5.982844
  C      -4.630955      3.456077      7.170094
  C      -3.199488      3.342906      7.649960
  N      -2.215964      3.585303      6.531333
  C      -0.902664      2.952395      6.868354
  C      -1.067280      1.420843      6.921236
  C      -2.070658      5.072631      6.271927
  C      -2.329078      5.386767      4.801330
  N      -3.459897      4.555126      4.378474
  H      -0.122448      0.935215      6.630653
  H      -1.321124      1.074215      7.935776
  H      -0.199424      3.233930      6.074884
  H      -0.533057      3.349721      7.827345
  H      -2.564235      6.454608      4.683155
  H      -1.457107      5.139691      4.181662
  H      -2.824376      5.580816      6.886282
  H      -1.076040      5.403969      6.602174
  H      -5.310518      3.136158      7.974681
  H      -4.899713      4.504556      6.945437
  H      -3.032137      2.327066      8.023788
  H      -2.981355      4.051283      8.464697
  C      -2.571582      0.056007      5.404260
  N      -3.425907      0.442669      4.427373
  C      -4.115040     -0.314375      3.508972
  O      -4.556779      0.212763      2.486091
  C      -4.318684     -1.768461      3.802183
  C      -4.239938     -2.685316      2.744888
  C      -4.459257     -4.040032      2.982235
  C      -4.780371     -4.495116      4.264709
  C      -4.878285     -3.568558      5.301761
  Br     -5.346314     -4.168111      7.052192
  C      -4.647914     -2.210593      5.092081
  C      -4.704386      5.081802      4.427838
  N      -4.975866      6.283532      4.853142
  C      -6.291236      6.715618      4.689622
  O      -6.957874      6.531198      3.670834
  C      -6.854055      7.449646      5.870858
  C      -8.180048      7.900717      5.821589
  C      -8.744461      8.531879      6.927668
  C      -8.001568      8.716957      8.098042
  C      -6.683551      8.262209      8.131555
  Br     -5.652319      8.500156      9.726531
  C      -6.097073      7.636685      7.036718
  C      -6.036934      2.263347      5.663019
  N      -7.104910      2.698627      6.301100
  C      -8.305497      2.091053      5.986434
  O      -8.432060      0.940376      5.543242
  C      -9.514108      2.943843      6.264200
  C      -9.403855      4.287344      6.649809
  C     -10.550955      5.048452      6.871450
  C     -11.819634      4.483277      6.720053
  C     -11.912375      3.144458      6.336206
  Br    -13.646986      2.359684      6.125495
  C     -10.783419      2.369267      6.102925
  H      -2.252785     -0.976713      5.600727
  H      -4.011440     -2.320115      1.743387
  H      -4.388554     -4.757029      2.162971
  H      -4.962395     -5.552981      4.452266
  H      -4.770696     -1.501482      5.910647
  H      -5.507483      4.413130      4.087000
  H      -8.752830      7.734785      4.908953
  H      -9.776546      8.884591      6.890119
  H      -8.440304      9.205249      8.967955
  H      -5.065242      7.291520      7.069092
  H      -6.137358      1.602074      4.786438
  H      -8.412796      4.724007      6.767703
  H     -10.461519      6.095492      7.165580
  H     -12.720420      5.071281      6.895260
  H     -10.854191      1.326096      5.795782
  N      -1.515793      2.653565      3.730418
  N      -0.495801      2.874936      3.079249
  H      -0.048942      2.022112      2.696883
74
Coordinates from ORCA-job orca E -13838.426234674746
  N      -2.133667      1.129528      6.001009
  Mo     -3.029252      2.563433      4.725262
  N      -4.792680      2.610727      5.985547
  C      -4.631690      3.453268      7.172330
  C      -3.200012      3.340658      7.651791
  N      -2.217002      3.583276      6.532808
  C      -0.903235      2.950906      6.869183
  C      -1.067180      1.419315      6.922309
  C      -2.072393      5.070649      6.273415
  C      -2.332005      5.384832      4.803076
  N      -3.462827      4.552745      4.381063
  H      -0.122247      0.933768      6.631958
  H      -1.321104      1.072836      7.936884
  H      -0.200591      3.232636      6.075241
  H      -0.533192      3.348470      7.827911
  H      -2.567684      6.452557      4.685057
  H      -1.460353      5.138076      4.182823
  H      -2.825787      5.578587      6.888372
  H      -1.077590      5.402227      6.602861
  H      -5.310800      3.133509      7.977382
  H      -4.900933      4.501612      6.947441
  H      -3.032268      2.324865      8.025506
  H      -2.981911      4.049188      8.466389
  C      -2.571081      0.053806      5.405522
  N      -3.426437      0.440183      4.429447
  C      -4.114123     -0.316397      3.509636
  O      -4.556166      0.211932      2.487461
  C      -4.314951     -1.771478      3.799653
  C      -4.234690     -2.685815      2.740319
  C      -4.451004     -4.041515      2.974873
  C      -4.770495     -4.500052      4.256539
  C      -4.870014     -3.576006      5.295658
  Br     -5.335892     -4.180389      7.045025
  C      -4.642742     -2.217093      5.088745
  C      -4.707321      5.079071      4.430473
  N      -4.979147      6.280878      4.855741
  C      -6.294681      6.712044      4.691361
  O      -6.962038      6.523868      3.673621
  C      -6.857788      7.448770      5.870776
  C      -8.183578      7.900316      5.819834
  C      -8.748343      8.534128      6.924180
  C      -8.005985      8.721523      8.094512
  C      -6.688184      8.266301      8.129729
  Br     -5.657861      8.507270      9.724851
  C      -6.101372      7.638093      7.036618
  C      -6.038160      2.261476      5.665283
  N      -7.105662      2.698867      6.302495
  C      -8.307534      2.093867      5.987952
  O      -8.436883      0.941985      5.548715
  C      -9.514141      2.949512      6.265506
  C      -9.400633      4.295347      6.642047
  C     -10.545806      5.059483      6.863153
  C     -11.815804      4.494936      6.720589
  C     -11.911846      3.153717      6.346092
  Br    -13.648257      2.369552      6.148338
  C     -10.784785      2.375579      6.113066
  H      -2.251411     -0.978742      5.601467
  H      -4.007380     -2.317927      1.739528
  H      -4.379161     -4.756619      2.154058
  H      -4.950056     -5.558724      4.441912
  H      -4.766842     -1.509918      5.908779
  H      -5.510454      4.409953      4.090490
  H      -8.755915      7.732670      4.907229
  H      -9.780258      8.887208      6.885340
  H      -8.445006      9.211839      8.963125
  H      -5.069733      7.292451      7.070337
  H      -6.139071      1.600000      4.788911
  H      -8.408703      4.731737      6.753379
  H     -10.453771      6.108334      7.150063
  H     -12.715120      5.085229      6.895739
  H     -10.858240      1.330559      5.812917
  N      -1.518140      2.652051      3.731286
  N      -0.498822      2.873722      3.079245
  H      -0.051071      2.021041      2.697506
74
Coordinates from ORCA-job orca E -13838.426235250206
  N      -2.132504      1.126073      6.002636
  Mo     -3.033448      2.558833      4.729107
  N      -4.794300      2.603776      5.992562
  C      -4.632320      3.446875      7.178773
  C      -3.199662      3.335998      7.655794
  N      -2.218865      3.579716      6.535094
  C      -0.903611      2.949120      6.869044
  C      -1.065409      1.417400      6.922725
  C      -2.076522      5.067276      6.275485
  C      -2.339635      5.381260      4.805757
  N      -3.470489      4.547890      4.386356
  H      -0.120165      0.932890      6.631659
  H      -1.317981      1.070902      7.937628
  H      -0.202932      3.231624      6.073638
  H      -0.532164      3.347340      7.826954
  H      -2.576834      6.448691      4.688259
  H      -1.469057      5.135434      4.183630
  H      -2.829165      5.574324      6.892097
  H      -1.081377      5.399992      6.602737
  H      -5.309521      3.126466      7.985197
  H      -4.903452      4.494831      6.954163
  H      -3.030156      2.320382      8.029175
  H      -2.980960      4.044802      8.469981
  C      -2.569071      0.049699      5.407729
  N      -3.427617      0.435126      4.434110
  C      -4.113081     -0.320438      3.512003
  O      -4.559244      0.211077      2.493176
  C      -4.308900     -1.777270      3.796307
  C      -4.229988     -2.686527      2.732497
  C      -4.441065     -4.043959      2.961744
  C      -4.753831     -4.509363      4.242589
  C      -4.852027     -3.590397      5.286332
  Br     -5.308664     -4.204182      7.034859
  C      -4.630032     -2.229828      5.084659
  C      -4.715234      5.072834      4.437384
  N      -4.987829      6.274834      4.862253
  C      -6.304277      6.703349      4.698650
  O      -6.973841      6.509383      3.683348
  C      -6.864385      7.449465      5.873611
  C      -8.189014      7.904225      5.820674
  C      -8.751191      8.547158      6.921050
  C      -8.007354      8.740594      8.089468
  C      -6.690775      8.282017      8.126759
  Br     -5.658564      8.531231      9.719426
  C      -6.106511      7.644749      7.037516
  C      -6.040436      2.256475      5.672339
  N      -7.106979      2.696672      6.309017
  C      -8.310433      2.094273      5.995591
  O      -8.442829      0.942051      5.558207
  C      -9.514542      2.955029      6.268045
  C      -9.396972      4.303816      6.632574
  C     -10.539778      5.072947      6.848579
  C     -11.811456      4.510393      6.713322
  C     -11.911566      3.166149      6.350989
  Br    -13.650280      2.384432      6.164063
  C     -10.786896      2.383157      6.122574
  H      -2.246936     -0.982327      5.602357
  H      -4.007829     -2.313295      1.732532
  H      -4.370323     -4.755099      2.137398
  H      -4.929219     -5.569446      4.423856
  H      -4.752998     -1.526803      5.908417
  H      -5.518419      4.402455      4.100010
  H      -8.762496      7.731829      4.909683
  H      -9.782159      8.902819      6.880637
  H      -8.444324      9.238075      8.955034
  H      -5.075759      7.296599      7.072735
  H      -6.142385      1.594541      4.796402
  H      -8.403950      4.738975      6.738771
  H     -10.444453      6.124126      7.125724
  H     -12.708928      5.104547      6.884813
  H     -10.863696      1.335834      5.831409
  N      -1.524576      2.649570      3.731813
  N      -0.506897      2.872475      3.077690
  H      -0.058424      2.020352      2.695561
74
Coordinates from ORCA-job orca E -13838.426238003854
  N      -2.132873      1.123337      6.005161
  Mo     -3.034915      2.556151      4.732459
  N      -4.795426      2.600651      5.995856
  C      -4.633404      3.443702      7.182112
  C      -3.200674      3.332894      7.659063
  N      -2.219873      3.576827      6.538434
  C      -0.904483      2.946316      6.872066
  C      -1.066109      1.414633      6.925686
  C      -2.077521      5.064447      6.279155
  C      -2.340870      5.378737      4.809568
  N      -3.472009      4.545622      4.390461
  H      -0.120754      0.929996      6.635191
  H      -1.319314      1.068175      7.940458
  H      -0.204078      3.228911      6.076441
  H      -0.532774      3.344560      7.829860
  H      -2.577996      6.446194      4.692230
  H      -1.470466      5.132770      4.187253
  H      -2.830010      5.571435      6.896003
  H      -1.082261      5.397012      6.606207
  H      -5.310319      3.123092      7.988706
  H      -4.904995      4.491582      6.957652
  H      -3.031181      2.317177      8.032184
  H      -2.982089      4.041566      8.473385
  C      -2.568818      0.046926      5.409829
  N      -3.428235      0.432514      4.437073
  C      -4.111471     -0.321618      3.512241
  O      -4.557969      0.212515      2.494871
  C      -4.305466     -1.779514      3.792017
  C      -4.226738     -2.685168      2.725129
  C      -4.435728     -4.043613      2.950249
  C      -4.746135     -4.513627      4.229978
  C      -4.844173     -3.598241      5.276878
  Br     -5.297620     -4.218300      7.024022
  C      -4.624324     -2.236730      5.079304
  C      -4.716303      5.071246      4.440154
  N      -4.988467      6.274207      4.863086
  C      -6.304081      6.703652      4.696023
  O      -6.973804      6.503318      3.681974
  C      -6.865478      7.454509      5.867334
  C      -8.189003      7.911921      5.809790
  C      -8.752406      8.559796      6.906605
  C      -8.010955      8.755444      8.076171
  C      -6.695468      8.294131      8.118101
  Br     -5.666544      8.546470      9.712445
  C      -6.109963      7.652036      7.032374
  C      -6.041813      2.254540      5.674947
  N      -7.108037      2.695680      6.311362
  C      -8.312223      2.095048      5.997235
  O      -8.446172      0.943220      5.559353
  C      -9.515423      2.955829      6.273591
  C      -9.396479      4.304265      6.638960
  C     -10.538417      5.073777      6.858267
  C     -11.810636      4.511775      6.725725
  C     -11.912153      3.167826      6.362757
  Br    -13.651592      2.386803      6.179811
  C     -10.788333      2.384583      6.130871
  H      -2.245684     -0.984960      5.603508
  H      -4.006334     -2.308314      1.726140
  H      -4.365179     -4.751996      2.123518
  H      -4.919822     -5.574536      4.408018
  H      -4.747134     -1.536481      5.905436
  H      -5.519792      4.401059      4.103120
  H      -8.760685      7.737800      4.898007
  H      -9.782493      8.917556      6.862548
  H      -8.448864      9.256772      8.939029
  H      -5.079996      7.301916      7.071198
  H      -6.143897      1.592300      4.799233
  H      -8.403126      4.739048      6.743375
  H     -10.441911      6.124718      7.135844
  H     -12.707423      5.106205      6.899871
  H     -10.866436      1.337549      5.838989
  N      -1.526280      2.647401      3.734670
  N      -0.508910      2.870563      3.080237
  H      -0.060175      2.018684      2.697880
74
Coordinates from ORCA-job orca E -13838.426239359704
  N      -2.133408      1.121663      6.006726
  Mo     -3.037349      2.554102      4.734939
  N      -4.796866      2.598448      5.999407
  C      -4.633941      3.441585      7.185500
  C      -3.200807      3.331028      7.661335
  N      -2.220814      3.575164      6.540040
  C      -0.905043      2.944996      6.872724
  C      -1.066285      1.413328      6.926704
  C      -2.078869      5.062809      6.280558
  C      -2.343512      5.376950      4.811172
  N      -3.475018      4.543695      4.393360
  H      -0.120969      0.928816      6.635880
  H      -1.318993      1.066989      7.941642
  H      -0.205375      3.227610      6.076456
  H      -0.532631      3.343523      7.830123
  H      -2.580893      6.444363      4.693943
  H      -1.473687      5.130931      4.188083
  H      -2.830923      5.569757      6.897969
  H      -1.083379      5.395532      6.606735
  H      -5.310051      3.120794      7.992704
  H      -4.906091      4.489349      6.961267
  H      -3.030892      2.315315      8.034314
  H      -2.981822      4.039708      8.475541
  C      -2.569062      0.045037      5.411547
  N      -3.429943      0.430358      4.439981
  C      -4.112045     -0.323113      3.513807
  O      -4.556773      0.211928      2.496100
  C      -4.302994     -1.782069      3.790014
  C      -4.221877     -2.684908      2.720909
  C      -4.428191     -4.044328      2.942506
  C      -4.738275     -4.518195      4.220874
  C      -4.838781     -3.605630      5.270011
  Br     -5.292079     -4.230918      7.015306
  C      -4.621624     -2.243191      5.075971
  C      -4.719123      5.069414      4.443145
  N      -4.990993      6.273150      4.864313
  C      -6.306586      6.702377      4.697007
  O      -6.977722      6.497759      3.684703
  C      -6.866473      7.458398      5.865710
  C      -8.189333      7.917548      5.807028
  C      -8.751268      8.570541      6.901565
  C      -8.009003      8.769558      8.070049
  C      -6.694189      8.306435      8.113143
  Br     -5.664120      8.563446      9.706028
  C      -6.110120      7.659315      7.029622
  C      -6.043531      2.252400      5.679347
  N      -7.109281      2.694339      6.316021
  C      -8.313730      2.093755      6.002690
  O      -8.448154      0.941758      5.565464
  C      -9.516618      2.955423      6.277832
  C      -9.397202      4.303888      6.642870
  C     -10.538846      5.074244      6.860821
  C     -11.811292      4.513017      6.727205
  C     -11.913296      3.169036      6.364535
  Br    -13.653071      2.389169      6.179883
  C     -10.789763      2.384976      6.134041
  H      -2.244771     -0.986619      5.604487
  H      -4.001753     -2.305047      1.722999
  H      -4.355783     -4.750499      2.114044
  H      -4.909912     -5.579896      4.396152
  H      -4.746445     -1.545237      5.903725
  H      -5.522953      4.398877      4.107638
  H      -8.761725      7.740793      4.896200
  H      -9.780824      8.929695      6.856549
  H      -8.445722      9.274924      8.931157
  H      -5.080586      7.308025      7.069311
  H      -6.146161      1.589551      4.804179
  H      -8.403629      4.737980      6.748069
  H     -10.441889      6.125245      7.137994
  H     -12.707852      5.108125      6.900205
  H     -10.868366      1.337906      5.842388
  N      -1.529685      2.645563      3.735558
  N      -0.513110      2.868690      3.079910
  H      -0.064821      2.016841      2.697007
74
Coordinates from ORCA-job orca E -13838.426240027688
  N      -2.132655      1.119628      6.008087
  Mo     -3.039199      2.551565      4.737573
  N      -4.797716      2.595359      6.003003
  C      -4.633961      3.438456      7.189039
  C      -3.200432      3.328257      7.663775
  N      -2.221310      3.573017      6.541882
  C      -0.904904      2.943580      6.873420
  C      -1.065202      1.411866      6.927507
  C      -2.080297      5.060770      6.282518
  C      -2.346372      5.374986      4.813423
  N      -3.477946      4.541290      4.396779
  H      -0.119767      0.927814      6.636292
  H      -1.317309      1.065420      7.942562
  H      -0.206147      3.226590      6.076489
  H      -0.531834      3.342371      7.830449
  H      -2.584405      6.442286      4.696521
  H      -1.477039      5.129348      4.189493
  H      -2.832096      5.567275      6.900614
  H      -1.084685      5.393916      6.607884
  H      -5.309224      3.117306      7.996821
  H      -4.906822      4.486106      6.965138
  H      -3.029953      2.312512      8.036398
  H      -2.981211      4.036832      8.478016
  C      -2.567549      0.042705      5.412846
  N      -3.430214      0.427616      4.442741
  C      -4.110526     -0.324991      3.514624
  O      -4.556289      0.211999      2.498345
  C      -4.299784     -1.784707      3.787631
  C      -4.220092     -2.684797      2.716093
  C      -4.424559     -4.044968      2.934745
  C      -4.731344     -4.522355      4.212596
  C      -4.830448     -3.612527      5.264254
  Br     -5.279274     -4.242587      7.008977
  C      -4.615134     -2.249391      5.073124
  C      -4.722013      5.066717      4.446134
  N      -4.994252      6.271083      4.865552
  C      -6.309823      6.699635      4.696991
  O      -6.981016      6.491805      3.685311
  C      -6.869476      7.460568      5.862598
  C      -8.191568      7.921545      5.801333
  C      -8.753428      8.579039      6.893210
  C      -8.011829      8.780803      8.061644
  C      -6.697742      8.315854      8.107316
  Br     -5.668619      8.576463      9.700272
  C      -6.113736      7.664293      7.026420
  C      -6.044741      2.249895      5.683579
  N      -7.109841      2.692850      6.320659
  C      -8.315081      2.093930      6.006975
  O      -8.451065      0.942630      5.568484
  C      -9.516794      2.957174      6.282466
  C      -9.395456      4.304333      6.651613
  C     -10.535958      5.076376      6.869638
  C     -11.809252      4.518077      6.731825
  C     -11.913198      3.175346      6.365090
  Br    -13.654178      2.399611      6.174446
  C     -10.790792      2.389665      6.134653
  H      -2.241406     -0.988583      5.604615
  H      -4.002479     -2.302148      1.718703
  H      -4.353262     -4.749015      2.104378
  H      -4.901522     -5.584666      4.385588
  H      -4.738766     -1.553577      5.902855
  H      -5.525855      4.395530      4.111947
  H      -8.763563      7.742588      4.890697
  H      -9.782431      8.939497      6.846139
  H      -8.448451      9.289679      8.920734
  H      -5.084712      7.311752      7.068161
  H      -6.148128      1.586981      4.808542
  H      -8.401153      4.735980      6.759891
  H     -10.437395      6.126382      7.149992
  H     -12.704946      5.114517      6.904679
  H     -10.871040      1.343583      5.839925
  N      -1.532568      2.643906      3.736507
  N      -0.516977      2.867590      3.079589
  H      -0.068751      2.016055      2.695929
74
Coordinates from ORCA-job orca E -13838.426240808585
  N      -2.132345      1.117432      6.009625
  Mo     -3.042011      2.548784      4.740635
  N      -4.799190      2.591812      6.007543
  C      -4.634362      3.435176      7.193262
  C      -3.200326      3.325406      7.666589
  N      -2.222343      3.570766      6.543845
  C      -0.905207      2.942154      6.874012
  C      -1.064413      1.410377      6.928264
  C      -2.082343      5.058606      6.284468
  C      -2.350334      5.372813      4.815730
  N      -3.482077      4.538592      4.400773
  H      -0.118858      0.926901      6.636461
  H      -1.315662      1.063820      7.943494
  H      -0.207511      3.225606      6.076305
  H      -0.531361      3.341238      7.830614
  H      -2.589080      6.439982      4.699162
  H      -1.481704      5.127547      4.190671
  H      -2.833668      5.564722      6.903465
  H      -1.086505      5.392178      6.608691
  H      -5.308642      3.113845      8.001812
  H      -4.907887      4.482712      6.969594
  H      -3.029139      2.309649      8.038852
  H      -2.980689      4.033916      8.480785
  C      -2.566457      0.040183      5.414364
  N      -3.431287      0.424579      4.446030
  C      -4.109524     -0.327199      3.515803
  O      -4.556257      0.211734      2.500923
  C      -4.296155     -1.787898      3.785046
  C      -4.217159     -2.684757      2.710735
  C      -4.418841     -4.045898      2.925864
  C      -4.722085     -4.527516      4.202972
  C      -4.820529     -3.620920      5.257487
  Br     -5.264575     -4.256793      7.001317
  C      -4.608014     -2.256867      5.069845
  C      -4.726135      5.063602      4.450243
  N      -4.998490      6.268714      4.867760
  C      -6.314391      6.696129      4.699267
  O      -6.987332      6.483335      3.689716
  C      -6.872280      7.462951      5.861864
  C      -8.194203      7.924307      5.800005
  C      -8.754377      8.587486      6.889317
  C      -8.011210      8.794670      8.055802
  C      -6.697310      8.329274      8.102104
  Br     -5.666084      8.597190      9.692509
  C      -6.114964      7.672080      7.023713
  C      -6.046637      2.246977      5.688997
  N      -7.111105      2.691328      6.326154
  C      -8.317024      2.093415      6.013038
  O      -8.454264      0.941521      5.576589
  C      -9.517712      2.958911      6.286028
  C      -9.394774      4.306359      6.653563
  C     -10.534319      5.080468      6.869195
  C     -11.808300      4.523983      6.730416
  C     -11.913866      3.180941      6.365258
  Br    -13.655858      2.407796      6.173154
  C     -10.792412      2.393181      6.137347
  H      -2.238227     -0.990687      5.604805
  H      -4.002239     -2.298769      1.714051
  H      -4.348080     -4.747424      2.093322
  H      -4.890060     -5.590619      4.373239
  H      -4.731083     -1.563643      5.901815
  H      -5.530161      4.391590      4.118159
  H      -8.767487      7.741157      4.891020
  H      -9.783258      8.948220      6.841706
  H      -8.446473      9.308011      8.912921
  H      -5.086016      7.319390      7.065930
  H      -6.150873      1.583501      4.814477
  H      -8.399858      4.736454      6.762361
  H     -10.434447      6.130668      7.148346
  H     -12.703290      5.122036      6.901303
  H     -10.873999      1.346821      5.843993
  N      -1.536810      2.641945      3.737303
  N      -0.522562      2.865895      3.078463
  H      -0.074453      2.014445      2.694453
74
Coordinates from ORCA-job orca E -13838.426241535786
  N      -2.132399      1.116131      6.010611
  Mo     -3.043794      2.547252      4.742574
  N      -4.800253      2.589899      6.010288
  C      -4.634686      3.433404      7.195827
  C      -3.200381      3.323680      7.668358
  N      -2.223038      3.569433      6.545143
  C      -0.905514      2.941235      6.874526
  C      -1.064109      1.409406      6.928731
  C      -2.083533      5.057326      6.285852
  C      -2.352543      5.371605      4.817316
  N      -3.484373      4.537134      4.403306
  H      -0.118504      0.926306      6.636464
  H      -1.314778      1.062707      7.944052
  H      -0.208367      3.225012      6.076451
  H      -0.531287      3.340376      7.830956
  H      -2.591629      6.438714      4.700950
  H      -1.484294      5.126546      4.191636
  H      -2.834578      5.563241      6.905361
  H      -1.087564      5.391057      6.609505
  H      -5.308513      3.112104      8.004778
  H      -4.908311      4.480949      6.972306
  H      -3.028854      2.307853      8.040275
  H      -2.980443      4.032026      8.482623
  C      -2.565937      0.038760      5.415119
  N      -3.432101      0.422882      4.447907
  C      -4.108876     -0.328455      3.516285
  O      -4.555771      0.211501      2.501990
  C      -4.294056     -1.789703      3.783402
  C      -4.215152     -2.684762      2.707575
  C      -4.415258     -4.046450      2.920691
  C      -4.716793     -4.530420      4.197321
  C      -4.815184     -3.625626      5.253386
  Br     -5.256975     -4.264781      6.996591
  C      -4.604271     -2.261054      5.067735
  C      -4.728451      5.061938      4.452665
  N      -5.000799      6.267589      4.868771
  C      -6.316976      6.694244      4.700516
  O      -6.991196      6.478338      3.692458
  C      -6.873590      7.464505      5.861476
  C      -8.196145      7.924151      5.800434
  C      -8.755047      8.590622      6.888402
  C      -8.009919      8.802961      8.052701
  C      -6.695394      8.339269      8.098196
  Br     -5.661495      8.614167      9.685677
  C      -6.114321      7.678775      7.021126
  C      -6.047959      2.245432      5.692385
  N      -7.112079      2.690381      6.329672
  C      -8.318342      2.092942      6.016901
  O      -8.456094      0.940493      5.582119
  C      -9.518521      2.959709      6.288035
  C      -9.394817      4.307226      6.655084
  C     -10.533915      5.082392      6.869149
  C     -11.808217      4.526987      6.729049
  C     -11.914555      3.183887      6.364270
  Br    -13.657059      2.412363      6.170120
  C     -10.793550      2.394999      6.138129
  H      -2.236251     -0.991832      5.604548
  H      -4.001520     -2.296902      1.711341
  H      -4.344564     -4.746563      2.086957
  H      -4.883515     -5.593969      4.366039
  H      -4.727333     -1.569283      5.900911
  H      -5.532570      4.389399      4.121877
  H      -8.770969      7.737056      4.893223
  H      -9.784438      8.949986      6.841377
  H      -8.444157      9.318910      8.908770
  H      -5.084858      7.327535      7.062689
  H      -6.152766      1.581722      4.818104
  H      -8.399548      4.736324      6.764609
  H     -10.433470      6.132590      7.148121
  H     -12.702906      5.125864      6.898607
  H     -10.875692      1.348538      5.845309
  N      -1.539471      2.640708      3.737847
  N      -0.526207      2.864571      3.077498
  H      -0.078163      2.012979      2.693685
