74
Coordinates from ORCA-job orca E -13838.128755175363
  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      -1.242607      2.561431      2.114881
74
Coordinates from ORCA-job orca E -13838.157404881878
  N      -2.097814      1.063171      5.598832
  Mo     -3.665250      2.332096      5.102270
  N      -4.589355      1.505601      6.849108
  C      -4.342810      2.325108      8.034048
  C      -2.846076      2.533722      8.122082
  N      -2.378013      3.190868      6.866837
  C      -0.950619      2.855287      6.626827
  C      -0.841521      1.375360      6.232322
  C      -2.558457      4.666637      6.974242
  C      -3.113860      5.202333      5.667718
  N      -4.179897      4.294587      5.241346
  H       0.002530      1.228022      5.542644
  H      -0.679395      0.727912      7.107150
  H      -0.586303      3.487390      5.807564
  H      -0.356364      3.066164      7.527818
  H      -3.513469      6.217127      5.792383
  H      -2.334989      5.221505      4.890024
  H      -3.283931      4.880482      7.767696
  H      -1.610372      5.158330      7.228288
  H      -4.704347      1.791038      8.926001
  H      -4.890042      3.278240      7.961641
  H      -2.369716      1.551446      8.217298
  H      -2.571968      3.141239      8.995492
  C      -2.450808     -0.009382      4.951382
  N      -3.640070      0.200641      4.365168
  C      -4.367861     -0.689512      3.617276
  O      -5.209030     -0.276290      2.813298
  C      -4.132811     -2.149884      3.816924
  C      -4.215974     -3.010513      2.716655
  C      -4.020544     -4.376439      2.888067
  C      -3.757725     -4.902050      4.152926
  C      -3.702198     -4.039196      5.243916
  Br     -3.362611     -4.737156      6.985369
  C      -3.884899     -2.669188      5.095403
  C      -5.386188      4.804814      4.992542
  N      -5.764559      6.027330      5.282948
  C      -7.000493      6.407661      4.779755
  O      -7.490437      5.915990      3.755105
  C      -7.702726      7.467623      5.549877
  C      -8.822395      8.097506      4.996089
  C      -9.531348      9.037292      5.734912
  C      -9.138314      9.353027      7.035262
  C      -8.019851      8.720834      7.573435
  Br     -7.477573      9.132404      9.354540
  C      -7.292424      7.787265      6.849820
  C      -5.730701      1.675065      6.174393
  N      -6.641864      2.592236      6.501496
  C      -7.720426      2.791383      5.689302
  O      -7.849266      2.309564      4.544649
  C      -8.723998      3.758901      6.223981
  C      -8.689435      4.193502      7.556645
  C      -9.609267      5.133855      8.010542
  C     -10.560948      5.662198      7.142186
  C     -10.580620      5.227064      5.816029
  Br    -11.865619      5.958977      4.622981
  C      -9.681015      4.280596      5.346878
  H      -1.830327     -0.904950      4.816236
  H      -4.430925     -2.590523      1.736006
  H      -4.076597     -5.043869      2.030196
  H      -3.606143     -5.970330      4.291016
  H      -3.870599     -2.015717      5.965777
  H      -6.127829      4.144116      4.531070
  H      -9.124080      7.832121      3.984807
  H     -10.404691      9.521815      5.302355
  H      -9.694092     10.080157      7.623369
  H      -6.421792      7.293748      7.273746
  H      -6.021374      0.851514      5.497648
  H      -7.935663      3.778112      8.221261
  H      -9.587522      5.463993      9.047745
  H     -11.278215      6.405292      7.483523
  H      -9.680496      3.953714      4.309798
  N      -2.726854      2.732776      3.306071
  N      -2.179395      2.953517      2.254691
  H      -1.227267      2.529334      2.198915
74
Coordinates from ORCA-job orca E -13838.172191488862
  N      -2.060067      1.066508      5.608122
  Mo     -3.629386      2.340141      5.107603
  N      -4.555310      1.539136      6.847682
  C      -4.305864      2.356060      8.040970
  C      -2.813153      2.557322      8.119919
  N      -2.338873      3.213528      6.856077
  C      -0.907094      2.871731      6.611825
  C      -0.800955      1.389898      6.236412
  C      -2.518276      4.699814      6.956095
  C      -3.062615      5.228618      5.650609
  N      -4.128951      4.311533      5.231539
  H       0.044553      1.235554      5.548196
  H      -0.639243      0.751791      7.119534
  H      -0.547941      3.501506      5.786843
  H      -0.312230      3.095724      7.511128
  H      -3.463793      6.245442      5.762956
  H      -2.281942      5.240861      4.873598
  H      -3.243096      4.909552      7.753074
  H      -1.565682      5.183873      7.215894
  H      -4.664160      1.822816      8.937024
  H      -4.853606      3.310928      7.977156
  H      -2.330145      1.576644      8.210252
  H      -2.525558      3.169871      8.987916
  C      -2.437815     -0.011458      4.966714
  N      -3.629210      0.221730      4.385349
  C      -4.392492     -0.659733      3.629301
  O      -5.229108     -0.231461      2.840224
  C      -4.170442     -2.125168      3.830437
  C      -4.280547     -2.980890      2.724435
  C      -4.103468     -4.353476      2.890257
  C      -3.833309     -4.890880      4.154228
  C      -3.749826     -4.031169      5.250593
  Br     -3.402817     -4.744088      6.984803
  C      -3.912325     -2.654010      5.107509
  C      -5.356228      4.801223      4.956187
  N      -5.732418      6.016307      5.247175
  C      -6.988682      6.399855      4.751429
  O      -7.470790      5.926509      3.717683
  C      -7.696961      7.440145      5.545446
  C      -8.826836      8.069378      5.003292
  C      -9.540920      8.992575      5.764335
  C      -9.145760      9.290123      7.073975
  C      -8.018480      8.655117      7.600795
  Br     -7.476846      9.039083      9.392203
  C      -7.283184      7.740289      6.853960
  C      -5.728873      1.699295      6.181702
  N      -6.634771      2.599088      6.516161
  C      -7.727758      2.790611      5.675776
  O      -7.828481      2.311610      4.539845
  C      -8.742988      3.751256      6.203105
  C      -8.729307      4.181555      7.542703
  C      -9.669521      5.111353      7.989580
  C     -10.619086      5.632235      7.107896
  C     -10.614846      5.203606      5.773420
  Br    -11.894775      5.930102      4.566781
  C      -9.693964      4.269770      5.310188
  H      -1.832879     -0.919998      4.839605
  H      -4.503474     -2.554328      1.744880
  H      -4.180309     -5.020151      2.028696
  H      -3.697639     -5.965364      4.286215
  H      -3.877393     -2.004236      5.983649
  H      -6.074128      4.115177      4.478979
  H      -9.133468      7.818025      3.986977
  H     -10.422390      9.480822      5.343664
  H      -9.706684     10.005876      7.677437
  H      -6.404287      7.247365      7.269479
  H      -6.000033      0.890516      5.476860
  H      -7.978028      3.773324      8.219880
  H      -9.665830      5.440146      9.031141
  H     -11.351970      6.366310      7.445121
  H      -9.670424      3.952808      4.267687
  N      -2.728755      2.723510      3.393200
  N      -2.191537      2.916399      2.361789
  H      -1.224449      2.509067      2.270438
74
Coordinates from ORCA-job orca E -13838.179613681055
  N      -2.029944      1.065590      5.617707
  Mo     -3.596249      2.349131      5.114618
  N      -4.537239      1.573790      6.843595
  C      -4.282968      2.381621      8.043945
  C      -2.790103      2.573019      8.117612
  N      -2.308191      3.229762      6.850611
  C      -0.875150      2.881195      6.603701
  C      -0.770958      1.396140      6.243502
  C      -2.485710      4.721626      6.949414
  C      -3.016926      5.249403      5.641637
  N      -4.079004      4.329320      5.223050
  H       0.076766      1.234335      5.559229
  H      -0.612138      0.766697      7.133621
  H      -0.520401      3.508635      5.774843
  H      -0.280247      3.115597      7.500746
  H      -3.418645      6.267346      5.743115
  H      -2.232234      5.255670      4.868104
  H      -3.212552      4.924604      7.746482
  H      -1.530716      5.195647      7.220729
  H      -4.641111      1.848446      8.940675
  H      -4.827444      3.339575      7.989769
  H      -2.304738      1.593007      8.202643
  H      -2.489131      3.187027      8.980697
  C      -2.431488     -0.012014      4.983371
  N      -3.619611      0.245471      4.404778
  C      -4.408795     -0.622386      3.640935
  O      -5.237507     -0.173946      2.861920
  C      -4.201634     -2.091471      3.839391
  C      -4.330687     -2.939118      2.728059
  C      -4.174204     -4.315636      2.886314
  C      -3.907790     -4.864963      4.147067
  C      -3.804910     -4.012213      5.248268
  Br     -3.466102     -4.741894      6.976411
  C      -3.944736     -2.630893      5.112530
  C      -5.312536      4.805199      4.910114
  N      -5.690826      6.016262      5.193781
  C      -6.956579      6.397136      4.691549
  O      -7.418421      5.937824      3.645980
  C      -7.680678      7.411806      5.503163
  C      -8.817516      8.035633      4.967284
  C      -9.543736      8.937397      5.743443
  C      -9.157085      9.215873      7.060960
  C      -8.025193      8.582468      7.581901
  Br     -7.498607      8.936782      9.384937
  C      -7.274679      7.692280      6.819190
  C      -5.734609      1.727720      6.195442
  N      -6.636015      2.613539      6.545008
  C      -7.738297      2.802659      5.685815
  O      -7.816835      2.332465      4.551485
  C      -8.760711      3.749500      6.219689
  C      -8.765169      4.154484      7.567664
  C      -9.724361      5.062302      8.021674
  C     -10.673084      5.585409      7.139129
  C     -10.646613      5.185860      5.794841
  Br    -11.922998      5.923119      4.588689
  C      -9.705868      4.276355      5.323174
  H      -1.845785     -0.934212      4.865980
  H      -4.553639     -2.505068      1.751295
  H      -4.265175     -4.977915      2.021885
  H      -3.790245     -5.942884      4.272288
  H      -3.896896     -1.987931      5.993571
  H      -5.999358      4.102073      4.409249
  H      -9.120978      7.797710      3.946449
  H     -10.429701      9.425031      5.329856
  H      -9.727598      9.916094      7.674606
  H      -6.390784      7.203990      7.230724
  H      -5.984042      0.942505      5.455875
  H      -8.016204      3.745104      8.247185
  H      -9.736554      5.373186      9.069232
  H     -11.420878      6.301693      7.483239
  H      -9.660009      3.988152      4.272684
  N      -2.716284      2.722193      3.475073
  N      -2.169036      2.892551      2.437123
  H      -1.193817      2.512138      2.323294
74
Coordinates from ORCA-job orca E -13838.183721976644
  N      -2.008653      1.062285      5.623409
  Mo     -3.572537      2.353073      5.121475
  N      -4.536246      1.602326      6.841748
  C      -4.271281      2.398072      8.045669
  C      -2.775121      2.580087      8.112757
  N      -2.290706      3.238699      6.844969
  C      -0.858197      2.888640      6.593597
  C      -0.751531      1.399816      6.246603
  C      -2.471174      4.731129      6.946409
  C      -2.995718      5.260939      5.635788
  N      -4.048960      4.338448      5.214453
  H       0.097937      1.232275      5.566250
  H      -0.593498      0.779678      7.143084
  H      -0.510711      3.512271      5.759379
  H      -0.260900      3.133807      7.485764
  H      -3.400950      6.277644      5.732790
  H      -2.208205      5.267580      4.864852
  H      -3.201932      4.924841      7.741512
  H      -1.517321      5.199601      7.229621
  H      -4.628955      1.865160      8.942208
  H      -4.809650      3.360210      8.001507
  H      -2.290824      1.599836      8.193151
  H      -2.461780      3.193515      8.971391
  C      -2.428373     -0.013239      4.998167
  N      -3.613084      0.260206      4.423830
  C      -4.416367     -0.595679      3.657430
  O      -5.242281     -0.129690      2.887117
  C      -4.219460     -2.066443      3.847838
  C      -4.361305     -2.905175      2.731990
  C      -4.220015     -4.283298      2.881128
  C      -3.958281     -4.842811      4.136894
  C      -3.842693     -3.998582      5.242321
  Br     -3.513051     -4.743313      6.964999
  C      -3.965394     -2.615695      5.115374
  C      -5.279567      4.802618      4.869479
  N      -5.667716      6.010359      5.147989
  C      -6.941925      6.378970      4.650307
  O      -7.383474      5.940661      3.589733
  C      -7.675227      7.371797      5.478077
  C      -8.817357      7.993762      4.952964
  C      -9.543514      8.884345      5.740132
  C      -9.154573      9.150398      7.058143
  C      -8.022262      8.512918      7.570155
  Br     -7.496843      8.844344      9.376994
  C      -7.268644      7.637401      6.795508
  C      -5.746469      1.752549      6.216374
  N      -6.643960      2.632813      6.580322
  C      -7.746023      2.819607      5.708741
  O      -7.814318      2.339585      4.578933
  C      -8.769597      3.764185      6.236967
  C      -8.782572      4.169251      7.582706
  C      -9.754827      5.063720      8.031529
  C     -10.708052      5.571452      7.146272
  C     -10.670912      5.173865      5.803561
  Br    -11.954471      5.892860      4.593697
  C      -9.716132      4.279440      5.335924
  H      -1.860681     -0.947184      4.890606
  H      -4.583409     -2.463888      1.759455
  H      -4.319925     -4.939251      2.014258
  H      -3.854498     -5.921890      4.255053
  H      -3.909857     -1.980358      6.000369
  H      -5.941980      4.085875      4.355452
  H      -9.124255      7.765097      3.932037
  H     -10.430699      9.374521      5.335123
  H      -9.722729      9.844990      7.678622
  H      -6.381206      7.151484      7.199481
  H      -5.976872      0.998651      5.439192
  H      -8.031440      3.772009      8.265079
  H      -9.774390      5.376535      9.077239
  H     -11.468564      6.273767      7.488034
  H      -9.661190      3.994081      4.285522
  N      -2.687985      2.727249      3.520001
  N      -2.128236      2.880718      2.474839
  H      -1.146329      2.539085      2.373269
74
Coordinates from ORCA-job orca E -13838.187172212867
  N      -1.987177      1.056439      5.630015
  Mo     -3.546643      2.355874      5.131029
  N      -4.540966      1.633450      6.842876
  C      -4.262069      2.415196      8.048689
  C      -2.761682      2.584772      8.110484
  N      -2.274114      3.243010      6.842403
  C      -0.842977      2.891361      6.588634
  C      -0.733310      1.399204      6.252904
  C      -2.455777      4.734691      6.947198
  C      -2.977457      5.268656      5.634893
  N      -4.022051      4.344650      5.211005
  H       0.118596      1.226712      5.577380
  H      -0.576355      0.787859      7.155286
  H      -0.501019      3.509981      5.749032
  H      -0.243064      3.145639      7.476003
  H      -3.385785      6.283763      5.732203
  H      -2.188448      5.278493      4.865263
  H      -3.191006      4.920966      7.739193
  H      -1.503469      5.198211      7.241449
  H      -4.620867      1.884009      8.944997
  H      -4.791357      3.383046      8.013072
  H      -2.283008      1.602368      8.188454
  H      -2.437091      3.196613      8.965427
  C      -2.423557     -0.015058      5.012864
  N      -3.604585      0.273158      4.442763
  C      -4.418395     -0.567811      3.674540
  O      -5.242266     -0.081483      2.913225
  C      -4.235345     -2.040570      3.849915
  C      -4.388029     -2.866379      2.726898
  C      -4.263430     -4.246253      2.862249
  C      -4.009338     -4.819897      4.111262
  C      -3.883285     -3.988467      5.223724
  Br     -3.565935     -4.753492      6.939263
  C      -3.988051     -2.604157      5.110334
  C      -5.246424      4.797630      4.840192
  N      -5.643322      6.006149      5.103393
  C      -6.917076      6.364639      4.599561
  O      -7.342856      5.925452      3.534534
  C      -7.667425      7.334359      5.437551
  C      -8.817735      7.944443      4.918684
  C      -9.549218      8.825670      5.709190
  C      -9.159932      9.091200      7.025301
  C      -8.024216      8.459812      7.533268
  Br     -7.502921      8.782907      9.341460
  C      -7.263097      7.596671      6.754484
  C      -5.758878      1.779817      6.245527
  N      -6.656180      2.651453      6.629696
  C      -7.754237      2.837646      5.750965
  O      -7.814478      2.354251      4.620784
  C      -8.779687      3.777980      6.275154
  C      -8.802442      4.177936      7.619702
  C      -9.786371      5.058541      8.065392
  C     -10.741728      5.555996      7.178561
  C     -10.693110      5.165515      5.836657
  Br    -11.978556      5.874746      4.623167
  C      -9.726299      4.285674      5.371235
  H      -1.875816     -0.961413      4.915152
  H      -4.606052     -2.414096      1.759822
  H      -4.370755     -4.892323      1.990521
  H      -3.919886     -5.900165      4.219041
  H      -3.926110     -1.979386      6.001137
  H      -5.890417      4.068780      4.320433
  H      -9.125528      7.716109      3.898985
  H     -10.439886      9.309983      5.308199
  H      -9.729622      9.781504      7.647158
  H      -6.370272      7.120394      7.154800
  H      -5.968614      1.063527      5.427837
  H      -8.050734      3.788471      8.303762
  H      -9.813792      5.368978      9.110318
  H     -11.513795      6.244206      7.519449
  H      -9.662903      4.005507      4.320538
  N      -2.640096      2.739672      3.547461
  N      -2.068001      2.877350      2.498228
  H      -1.082117      2.564460      2.421390
74
Coordinates from ORCA-job orca E -13838.190096426231
  N      -1.962273      1.047685      5.636478
  Mo     -3.519126      2.352782      5.141633
  N      -4.544773      1.659799      6.845028
  C      -4.251060      2.426539      8.053504
  C      -2.747748      2.583933      8.110916
  N      -2.258901      3.241309      6.842192
  C      -0.828091      2.891183      6.588536
  C      -0.712982      1.396853      6.261805
  C      -2.443754      4.732330      6.950699
  C      -2.969409      5.270635      5.640004
  N      -4.004896      4.341400      5.214360
  H       0.142454      1.222496      5.591466
  H      -0.556327      0.792899      7.169176
  H      -0.490351      3.505257      5.744146
  H      -0.226487      3.153394      7.472271
  H      -3.383723      6.282548      5.743511
  H      -2.181334      5.289967      4.869347
  H      -3.182967      4.911455      7.740320
  H      -1.493747      5.194735      7.252776
  H      -4.610598      1.896411      8.949686
  H      -4.772015      3.399622      8.025888
  H      -2.275881      1.598406      8.187139
  H      -2.414752      3.193399      8.963981
  C      -2.410756     -0.020122      5.024079
  N      -3.589871      0.279772      4.457897
  C      -4.412234     -0.545143      3.686895
  O      -5.235696     -0.038453      2.936153
  C      -4.243456     -2.020370      3.840933
  C      -4.405854     -2.829707      2.707741
  C      -4.296221     -4.211964      2.824679
  C      -4.048310     -4.803925      4.065493
  C      -3.912867     -3.988904      5.188184
  Br     -3.604738     -4.779312      6.893790
  C      -4.002173     -2.602683      5.093107
  C      -5.228014      4.777235      4.830389
  N      -5.640204      5.984624      5.077176
  C      -6.914631      6.325187      4.568479
  O      -7.318225      5.894294      3.491737
  C      -7.673418      7.297208      5.395562
  C      -8.816890      7.906506      4.861858
  C      -9.552093      8.797006      5.637223
  C      -9.174614      9.071357      6.953950
  C      -8.048336      8.437976      7.478227
  Br     -7.547799      8.766425      9.290507
  C      -7.282074      7.567364      6.713964
  C      -5.769719      1.799439      6.278965
  N      -6.672574      2.654217      6.688457
  C      -7.767364      2.844128      5.808659
  O      -7.829315      2.359924      4.677354
  C      -8.790754      3.785179      6.331559
  C      -8.814828      4.184314      7.675047
  C      -9.799795      5.063255      8.119322
  C     -10.755572      5.558824      7.232686
  C     -10.705849      5.168847      5.892019
  Br    -11.991231      5.876700      4.677330
  C      -9.737880      4.290862      5.427483
  H      -1.881022     -0.977424      4.934672
  H      -4.619781     -2.362890      1.747170
  H      -4.410456     -4.845331      1.945224
  H      -3.971133     -5.886016      4.159241
  H      -3.933831     -1.990938      5.991951
  H      -5.860669      4.032889      4.317397
  H      -9.116671      7.670238      3.841883
  H     -10.436368      9.281486      5.223909
  H      -9.746052      9.769979      7.563811
  H      -6.395237      7.091904      7.126995
  H      -5.957836      1.123204      5.421615
  H      -8.062667      3.797069      8.359010
  H      -9.827499      5.374706      9.163458
  H     -11.529824      6.244072      7.573646
  H      -9.674265      4.010140      4.377102
  N      -2.586162      2.752210      3.569741
  N      -2.006063      2.875944      2.521633
  H      -1.012266      2.588262      2.473383
74
Coordinates from ORCA-job orca E -13838.192571743633
  N      -1.936678      1.037996      5.647628
  Mo     -3.486094      2.350954      5.150980
  N      -4.547195      1.693977      6.845025
  C      -4.239381      2.445013      8.058348
  C      -2.734237      2.585365      8.114930
  N      -2.240103      3.238479      6.845467
  C      -0.808894      2.886372      6.597976
  C      -0.692487      1.389736      6.280449
  C      -2.424380      4.730475      6.954251
  C      -2.952075      5.271859      5.644720
  N      -3.982339      4.338700      5.216326
  H       0.168213      1.211304      5.617863
  H      -0.541100      0.791837      7.192869
  H      -0.469484      3.494201      5.749666
  H      -0.207798      3.153997      7.480495
  H      -3.369960      6.281728      5.754709
  H      -2.164272      5.299651      4.873934
  H      -3.168136      4.907923      7.740088
  H      -1.476067      5.192044      7.262320
  H      -4.603311      1.916218      8.953485
  H      -4.750289      3.423992      8.036809
  H      -2.273399      1.594510      8.191406
  H      -2.395069      3.191137      8.968151
  C      -2.395270     -0.026901      5.037446
  N      -3.571349      0.285445      4.470455
  C      -4.402424     -0.521379      3.694192
  O      -5.223241      0.005832      2.952611
  C      -4.252072     -1.999679      3.825578
  C      -4.424208     -2.791554      2.681345
  C      -4.332230     -4.176730      2.779416
  C      -4.092479     -4.788612      4.012455
  C      -3.947207     -3.990817      5.146325
  Br     -3.650296     -4.808076      6.841437
  C      -4.018794     -2.602210      5.070151
  C      -5.204042      4.761683      4.821745
  N      -5.624199      5.972129      5.043243
  C      -6.892285      6.305479      4.520038
  O      -7.293176      5.846587      3.453097
  C      -7.670082      7.269853      5.339076
  C      -8.817636      7.861896      4.794600
  C      -9.565646      8.753012      5.557175
  C      -9.197789      9.043271      6.873361
  C      -8.069040      8.424398      7.409926
  Br     -7.584167      8.769462      9.223381
  C      -7.289493      7.554774      6.657680
  C      -5.778638      1.827569      6.306553
  N      -6.691531      2.657915      6.743051
  C      -7.784241      2.855536      5.866336
  O      -7.854233      2.375708      4.732698
  C      -8.808618      3.793304      6.394493
  C      -8.832218      4.187317      7.739778
  C      -9.819618      5.061371      8.188885
  C     -10.779615      5.556401      7.306071
  C     -10.731002      5.171011      5.963953
  Br    -12.023546      5.874991      4.754021
  C      -9.759993      4.298457      5.494309
  H      -1.883797     -0.995089      4.957173
  H      -4.631807     -2.308914      1.727001
  H      -4.453946     -4.796611      1.891198
  H      -4.029295     -5.872984      4.091608
  H      -3.943317     -2.003711      5.977452
  H      -5.833580      4.005405      4.320156
  H      -9.109501      7.612926      3.775133
  H     -10.452251      9.225007      5.134205
  H      -9.778621      9.742985      7.473298
  H      -6.400038      7.092138      7.080145
  H      -5.948087      1.190184      5.413906
  H      -8.077441      3.799818      8.420987
  H      -9.846485      5.368980      9.234413
  H     -11.557272      6.235736      7.651808
  H      -9.698350      4.019933      4.442917
  N      -2.523075      2.760748      3.591575
  N      -1.935798      2.869565      2.548698
  H      -0.932324      2.603576      2.529160
74
Coordinates from ORCA-job orca E -13838.194617647054
  N      -1.913368      1.028224      5.657772
  Mo     -3.460114      2.342204      5.159957
  N      -4.549425      1.715572      6.845358
  C      -4.230804      2.448105      8.067736
  C      -2.725377      2.577449      8.122044
  N      -2.229848      3.230506      6.852389
  C      -0.796004      2.882327      6.611261
  C      -0.674586      1.384320      6.299681
  C      -2.420081      4.723600      6.961251
  C      -2.954213      5.266137      5.654311
  N      -3.977734      4.324962      5.222412
  H       0.191848      1.205700      5.644372
  H      -0.527792      0.789834      7.215262
  H      -0.455939      3.486678      5.760495
  H      -0.196834      3.154924      7.493719
  H      -3.380241      6.271815      5.773099
  H      -2.168023      5.307658      4.882463
  H      -3.166924      4.897424      7.745299
  H      -1.474880      5.190140      7.271402
  H      -4.596752      1.914709      8.959512
  H      -4.737122      3.429931      8.055867
  H      -2.271999      1.582582      8.195770
  H      -2.382881      3.178120      8.977726
  C      -2.374828     -0.036679      5.046914
  N      -3.550114      0.281956      4.478729
  C      -4.387076     -0.510084      3.695516
  O      -5.208564      0.032550      2.964655
  C      -4.246825     -1.991033      3.802103
  C      -4.425554     -2.764563      2.645923
  C      -4.343237     -4.152238      2.723195
  C      -4.106306     -4.784802      3.947302
  C      -3.954101     -4.005087      5.093394
  Br     -3.661162     -4.850030      6.775817
  C      -4.016117     -2.614418      5.038139
  C      -5.202426      4.732048      4.823840
  N      -5.636349      5.941410      5.025629
  C      -6.901575      6.259920      4.491482
  O      -7.285146      5.805197      3.415066
  C      -7.683904      7.245306      5.281638
  C      -8.810871      7.845940      4.703643
  C      -9.564785      8.756444      5.438072
  C      -9.223971      9.057010      6.760021
  C      -8.115553      8.429874      7.330080
  Br     -7.670590      8.786332      9.152143
  C      -7.329065      7.542067      6.605570
  C      -5.789634      1.840686      6.331172
  N      -6.715391      2.638067      6.798824
  C      -7.811939      2.848798      5.933629
  O      -7.898718      2.380650      4.796162
  C      -8.824267      3.796850      6.471934
  C      -8.834533      4.188535      7.819272
  C      -9.808512      5.073994      8.277655
  C     -10.769682      5.582427      7.402633
  C     -10.735464      5.197666      6.058813
  Br    -12.031214      5.914457      4.859321
  C      -9.776951      4.314718      5.579956
  H      -1.874481     -1.011389      4.972632
  H      -4.630737     -2.265764      1.698756
  H      -4.470432     -4.757843      1.825220
  H      -4.050759     -5.871228      4.010115
  H      -3.935643     -2.029887      5.954559
  H      -5.831178      3.963731      4.336921
  H      -9.082912      7.586871      3.680672
  H     -10.435983      9.233893      4.988736
  H      -9.810622      9.770306      7.338769
  H      -6.455749      7.072271      7.054506
  H      -5.947793      1.241595      5.407632
  H      -8.079226      3.789871      8.494429
  H      -9.824014      5.379819      9.324564
  H     -11.537111      6.270407      7.755936
  H      -9.727000      4.035582      4.527646
  N      -2.473493      2.763913      3.612885
  N      -1.881985      2.865703      2.575394
  H      -0.867259      2.629866      2.576839
74
Coordinates from ORCA-job orca E -13838.196285193324
  N      -1.896697      1.020638      5.671670
  Mo     -3.435109      2.336938      5.161046
  N      -4.554236      1.750147      6.838104
  C      -4.229444      2.467494      8.069009
  C      -2.723635      2.583420      8.124013
  N      -2.220625      3.229532      6.853165
  C      -0.784358      2.878929      6.624530
  C      -0.663424      1.377791      6.325197
  C      -2.412190      4.724941      6.951986
  C      -2.948105      5.262774      5.643338
  N      -3.968073      4.315731      5.211094
  H       0.209698      1.192651      5.680479
  H      -0.527710      0.788855      7.246080
  H      -0.438630      3.475530      5.770479
  H      -0.189711      3.157735      7.508131
  H      -3.379701      6.266009      5.764541
  H      -2.162527      5.311461      4.871339
  H      -3.160701      4.902515      7.733803
  H      -1.468407      5.195324      7.260731
  H      -4.601582      1.931435      8.956682
  H      -4.730156      3.452353      8.062648
  H      -2.280123      1.584088      8.199546
  H      -2.378090      3.181440      8.980518
  C      -2.359976     -0.046687      5.062770
  N      -3.532197      0.277104      4.489045
  C      -4.374901     -0.503351      3.699933
  O      -5.195005      0.050994      2.976355
  C      -4.243403     -1.986342      3.789758
  C      -4.426978     -2.746587      2.625300
  C      -4.352989     -4.135855      2.688172
  C      -4.119135     -4.783216      3.905809
  C      -3.961531     -4.016418      5.060361
  Br     -3.672896     -4.881140      6.733448
  C      -4.015338     -2.624478      5.019692
  C      -5.195172      4.714665      4.812277
  N      -5.630824      5.926163      4.997773
  C      -6.893563      6.243156      4.460374
  O      -7.285288      5.772806      3.392868
  C      -7.681413      7.227922      5.247099
  C      -8.802833      7.832158      4.661731
  C      -9.559924      8.743785      5.392501
  C      -9.229263      9.039744      6.718687
  C      -8.126604      8.408154      7.296120
  Br     -7.696986      8.756635      9.124015
  C      -7.335589      7.521041      6.574842
  C      -5.801844      1.868489      6.338299
  N      -6.738659      2.636386      6.828615
  C      -7.836362      2.856679      5.968641
  O      -7.942263      2.378608      4.837380
  C      -8.844618      3.809180      6.512215
  C      -8.840526      4.211600      7.857335
  C      -9.810409      5.099938      8.320438
  C     -10.783905      5.599133      7.452842
  C     -10.765342      5.202046      6.111498
  Br    -12.083706      5.896378      4.923342
  C      -9.808898      4.318406      5.627660
  H      -1.869700     -1.027263      4.998521
  H      -4.629484     -2.236358      1.683244
  H      -4.484514     -4.731100      1.783416
  H      -4.070198     -5.870922      3.957104
  H      -3.931119     -2.049883      5.942327
  H      -5.830454      3.939168      4.343599
  H      -9.067068      7.575614      3.635793
  H     -10.426612      9.224432      4.937121
  H      -9.819820      9.752418      7.294924
  H      -6.466805      7.047642      7.029717
  H      -5.955370      1.301996      5.391504
  H      -8.077372      3.817575      8.527116
  H      -9.814318      5.413670      9.365501
  H     -11.549326      6.287595      7.810505
  H      -9.772250      4.028534      4.577466
  N      -2.425405      2.756000      3.629131
  N      -1.825947      2.850290      2.596791
  H      -0.802257      2.650368      2.614503
74
Coordinates from ORCA-job orca E -13838.197665830789
  N      -1.887909      1.012874      5.683159
  Mo     -3.425105      2.325603      5.168129
  N      -4.562035      1.765259      6.839075
  C      -4.233831      2.461969      8.081309
  C      -2.727770      2.573836      8.132578
  N      -2.223657      3.220619      6.862371
  C      -0.784354      2.873945      6.640872
  C      -0.659202      1.371609      6.345995
  C      -2.422471      4.716728      6.955509
  C      -2.964816      5.250821      5.647154
  N      -3.980198      4.297690      5.213961
  H       0.218944      1.186095      5.708247
  H      -0.530564      0.783761      7.268434
  H      -0.437689      3.468464      5.785853
  H      -0.193748      3.157143      7.525658
  H      -3.404522      6.250107      5.772986
  H      -2.181468      5.309785      4.873814
  H      -3.168885      4.893536      7.739513
  H      -1.480265      5.193649      7.258976
  H      -4.606667      1.914500      8.961493
  H      -4.735128      3.446542      8.088221
  H      -2.288367      1.572453      8.204170
  H      -2.379149      3.167518      8.990941
  C      -2.347534     -0.057340      5.073615
  N      -3.519465      0.266273      4.498891
  C      -4.364988     -0.504987      3.702996
  O      -5.188989      0.058529      2.991505
  C      -4.230028     -1.989094      3.770058
  C      -4.415463     -2.731897      2.594752
  C      -4.338086     -4.121851      2.636526
  C      -4.098593     -4.787325      3.843347
  C      -3.938784     -4.037697      5.009006
  Br     -3.642851     -4.927332      6.667503
  C      -3.996027     -2.645377      4.989589
  C      -5.209747      4.690728      4.816120
  N      -5.646471      5.904605      4.984043
  C      -6.901189      6.218658      4.429789
  O      -7.283635      5.740831      3.361957
  C      -7.696161      7.216466      5.194180
  C      -8.797407      7.830329      4.581277
  C      -9.557092      8.757602      5.289791
  C      -9.250118      9.059165      6.620558
  C      -8.169342      8.415794      7.225871
  Br     -7.774818      8.770788      9.060766
  C      -7.375134      7.513264      6.527388
  C      -5.817431      1.874272      6.354429
  N      -6.764746      2.605407      6.876470
  C      -7.872242      2.833722      6.031720
  O      -7.995150      2.362383      4.899818
  C      -8.855568      3.809163      6.582638
  C      -8.829725      4.214575      7.926845
  C      -9.775173      5.125033      8.397413
  C     -10.744666      5.644986      7.537395
  C     -10.746818      5.245361      6.196465
  Br    -12.058606      5.967818      5.018258
  C      -9.815918      4.338129      5.705944
  H      -1.858828     -1.038779      5.012538
  H      -4.622083     -2.207859      1.661152
  H      -4.471579     -4.703358      1.723060
  H      -4.047144     -5.875619      3.877897
  H      -3.910542     -2.084566      5.920536
  H      -5.847446      3.911512      4.357566
  H      -9.041988      7.570670      3.551200
  H     -10.406675      9.247546      4.812353
  H      -9.842083      9.785294      7.178513
  H      -6.522511      7.031484      7.003691
  H      -5.975275      1.342422      5.387028
  H      -8.070527      3.802810      8.590580
  H      -9.762665      5.440217      9.441997
  H     -11.491219      6.350831      7.900903
  H      -9.797297      4.042890      4.656780
  N      -2.402151      2.748886      3.648428
  N      -1.797052      2.848988      2.619265
  H      -0.766010      2.695748      2.644780
74
Coordinates from ORCA-job orca E -13838.198821952126
  N      -1.885528      1.007628      5.696778
  Mo     -3.418110      2.316036      5.164343
  N      -4.574436      1.790360      6.829639
  C      -4.248011      2.476096      8.077833
  C      -2.741354      2.583800      8.130389
  N      -2.230409      3.221669      6.859085
  C      -0.788943      2.873545      6.650869
  C      -0.662267      1.368354      6.369252
  C      -2.432396      4.718697      6.935396
  C      -2.976913      5.241539      5.622444
  N      -3.989556      4.283352      5.193168
  H       0.221709      1.176881      5.741516
  H      -0.544552      0.786530      7.296760
  H      -0.437439      3.460667      5.792902
  H      -0.204974      3.164988      7.537202
  H      -3.422283      6.238843      5.744739
  H      -2.194116      5.302719      4.848885
  H      -3.176134      4.902009      7.720312
  H      -1.490298      5.200694      7.231111
  H      -4.624523      1.923278      8.952758
  H      -4.748578      3.460968      8.089628
  H      -2.306874      1.580801      8.206681
  H      -2.391031      3.179463      8.986676
  C      -2.340346     -0.067981      5.091458
  N      -3.510127      0.252357      4.511980
  C      -4.356276     -0.514759      3.712439
  O      -5.182138      0.054047      3.007761
  C      -4.216400     -1.998953      3.766621
  C      -4.399813     -2.730848      2.584393
  C      -4.316710     -4.120632      2.612658
  C      -4.073339     -4.796766      3.812338
  C      -3.915558     -4.057893      4.985015
  Br     -3.614938     -4.962560      6.634249
  C      -3.978618     -2.665926      4.979251
  C      -5.222456      4.675280      4.805453
  N      -5.655692      5.890822      4.970938
  C      -6.915101      6.203651      4.429937
  O      -7.308377      5.727770      3.365296
  C      -7.697628      7.210719      5.196111
  C      -8.785201      7.846861      4.582249
  C      -9.531911      8.782278      5.293671
  C      -9.226937      9.069028      6.627800
  C      -8.160604      8.402963      7.233637
  Br     -7.770977      8.737173      9.073474
  C      -7.377810      7.493023      6.532433
  C      -5.832751      1.888839      6.351142
  N      -6.789185      2.594926      6.890502
  C      -7.905297      2.815739      6.053273
  O      -8.058541      2.299793      4.945070
  C      -8.873631      3.810553      6.596108
  C      -8.816246      4.257226      7.925887
  C      -9.748046      5.185015      8.388947
  C     -10.736137      5.679848      7.535641
  C     -10.770571      5.238110      6.208818
  Br    -12.113023      5.920054      5.041499
  C      -9.852072      4.314835      5.725344
  H      -1.850784     -1.049328      5.039063
  H      -4.609133     -2.198743      1.656172
  H      -4.448865     -4.693527      1.693761
  H      -4.017530     -5.884960      3.836168
  H      -3.895133     -2.114018      5.915491
  H      -5.868154      3.894029      4.363837
  H      -9.028621      7.598423      3.549300
  H     -10.370357      9.290274      4.815764
  H      -9.809493      9.801042      7.187628
  H      -6.536164      6.993324      7.009419
  H      -5.995005      1.380792      5.371235
  H      -8.044229      3.862562      8.584909
  H      -9.711159      5.532498      9.422407
  H     -11.473159      6.397852      7.894258
  H      -9.859148      3.986220      4.686257
  N      -2.380000      2.730908      3.656470
  N      -1.764218      2.834815      2.632658
  H      -0.729276      2.728930      2.669058
74
Coordinates from ORCA-job orca E -13838.199836070300
  N      -1.886817      1.000508      5.710903
  Mo     -3.419138      2.304623      5.170981
  N      -4.586656      1.801539      6.831987
  C      -4.260218      2.471732      8.087166
  C      -2.753051      2.579706      8.138081
  N      -2.239961      3.214974      6.867191
  C      -0.796939      2.867882      6.666342
  C      -0.667341      1.361776      6.389994
  C      -2.445691      4.712146      6.933612
  C      -2.994320      5.227945      5.618735
  N      -4.006281      4.267689      5.192019
  H       0.220482      1.168953      5.768254
  H      -0.556260      0.781963      7.319426
  H      -0.443657      3.452485      5.807533
  H      -0.217808      3.164128      7.554112
  H      -3.443243      6.223876      5.739741
  H      -2.212292      5.291067      4.844733
  H      -3.184339      4.899086      7.722310
  H      -1.502663      5.197570      7.220759
  H      -4.635681      1.908279      8.955436
  H      -4.761778      3.455881      8.110586
  H      -2.320377      1.576085      8.214776
  H      -2.400038      3.175482      8.993123
  C      -2.336468     -0.078139      5.106608
  N      -3.506377      0.239228      4.527608
  C      -4.353144     -0.520587      3.722611
  O      -5.184324      0.056802      3.031063
  C      -4.204896     -2.004271      3.754093
  C      -4.387839     -2.717667      2.560675
  C      -4.294473     -4.106883      2.565541
  C      -4.041242     -4.800724      3.752524
  C      -3.884270     -4.080276      4.936556
  Br     -3.570916     -5.009853      6.569288
  C      -3.957667     -2.689165      4.954241
  C      -5.240846      4.661724      4.812602
  N      -5.669138      5.880663      4.967901
  C      -6.927878      6.187695      4.423972
  O      -7.326316      5.690769      3.371056
  C      -7.710198      7.205921      5.176513
  C      -8.795688      7.835767      4.553135
  C      -9.537939      8.785527      5.249690
  C      -9.229890      9.094240      6.577786
  C      -8.166730      8.433117      7.193894
  Br     -7.773867      8.797377      9.027197
  C      -7.389436      7.507308      6.507985
  C      -5.847341      1.888794      6.363765
  N      -6.811019      2.565561      6.928558
  C      -7.943664      2.771555      6.107777
  O      -8.129259      2.214670      5.024985
  C      -8.882948      3.799194      6.638410
  C      -8.794049      4.280047      7.954053
  C      -9.699146      5.238440      8.406546
  C     -10.689126      5.732109      7.555304
  C     -10.753594      5.257633      6.241499
  Br    -12.095536      5.942440      5.075597
  C      -9.865091      4.299842      5.769935
  H      -1.841644     -1.056808      5.055823
  H      -4.604402     -2.172023      1.642259
  H      -4.426288     -4.665319      1.637968
  H      -3.977416     -5.888535      3.758054
  H      -3.874968     -2.152511      5.899196
  H      -5.889970      3.880078      4.379663
  H      -9.039724      7.572487      3.524170
  H     -10.373792      9.290132      4.763982
  H      -9.807059      9.840167      7.124318
  H      -6.549553      7.012232      6.992418
  H      -6.016900      1.407272      5.371453
  H      -8.020947      3.885639      8.611504
  H      -9.638731      5.612220      9.429398
  H     -11.405123      6.474579      7.906040
  H      -9.898726      3.941574      4.741469
  N      -2.372277      2.719332      3.672612
  N      -1.747517      2.836066      2.654823
  H      -0.710477      2.783793      2.701691
74
Coordinates from ORCA-job orca E -13838.200762087627
  N      -1.890140      0.994421      5.726252
  Mo     -3.425829      2.292635      5.180477
  N      -4.598869      1.809137      6.840306
  C      -4.270906      2.469773      8.098556
  C      -2.763485      2.580728      8.146492
  N      -2.250759      3.211074      6.873974
  C      -0.806663      2.865593      6.677883
  C      -0.673301      1.358710      6.407947
  C      -2.459216      4.708362      6.929297
  C      -3.013052      5.214846      5.612544
  N      -4.026844      4.253165      5.193035
  H       0.216993      1.165101      5.790058
  H      -0.565141      0.782499      7.339894
  H      -0.453257      3.447175      5.817115
  H      -0.230834      3.167998      7.565655
  H      -3.462911      6.210836      5.729836
  H      -2.232254      5.275481      4.837202
  H      -3.191809      4.900772      7.722220
  H      -1.514441      5.196436      7.206224
  H      -4.641855      1.898363      8.963428
  H      -4.774176      3.452752      8.131432
  H      -2.330454      1.577564      8.226603
  H      -2.408159      3.179976      8.998070
  C      -2.334918     -0.087639      5.124515
  N      -3.507063      0.225210      4.548980
  C      -4.354820     -0.526980      3.740042
  O      -5.193015      0.059752      3.063899
  C      -4.197146     -2.009286      3.744968
  C      -4.381253     -2.701321      2.539185
  C      -4.275198     -4.089338      2.516730
  C      -4.008097     -4.803081      3.688510
  C      -3.850580     -4.104067      4.885125
  Br     -3.519309     -5.061511      6.498012
  C      -3.936669     -2.714422      4.930087
  C      -5.264401      4.650761      4.830048
  N      -5.685858      5.873195      4.980114
  C      -6.952699      6.171402      4.450531
  O      -7.371951      5.648009      3.418596
  C      -7.718102      7.211822      5.190298
  C      -8.815506      7.825284      4.571659
  C      -9.541638      8.796345      5.255415
  C      -9.203919      9.144975      6.566090
  C      -8.127757      8.501696      7.178023
  Br     -7.693089      8.922292      8.989631
  C      -7.368088      7.552698      6.504470
  C      -5.861624      1.878305      6.383881
  N      -6.833983      2.525710      6.970415
  C      -7.991644      2.688275      6.172871
  O      -8.216424      2.058998      5.138852
  C      -8.899587      3.762677      6.661781
  C      -8.772538      4.317506      7.944542
  C      -9.650523      5.317288      8.358923
  C     -10.648885      5.780477      7.500748
  C     -10.750841      5.232538      6.218737
  Br    -12.102616      5.877700      5.041689
  C      -9.892291      4.230038      5.786657
  H      -1.831732     -1.061993      5.074102
  H      -4.608051     -2.140387      1.632684
  H      -4.407754     -4.631179      1.579629
  H      -3.934239     -5.890052      3.672823
  H      -3.853372     -2.195556      5.884775
  H      -5.919518      3.868812      4.409154
  H      -9.082281      7.531616      3.556762
  H     -10.387630      9.287342      4.773513
  H      -9.768240      9.908077      7.101937
  H      -6.518567      7.070997      6.985271
  H      -6.035500      1.414922      5.383493
  H      -7.993333      3.946403      8.608000
  H      -9.561272      5.748596      9.356580
  H     -11.342678      6.556471      7.822027
  H      -9.958410      3.811205      4.783128
  N      -2.374013      2.708822      3.687644
  N      -1.740432      2.840179      2.676705
  H      -0.703483      2.841626      2.736858
74
Coordinates from ORCA-job orca E -13838.199983736626
  N      -1.891757      0.983142      5.744797
  Mo     -3.425782      2.281604      5.192822
  N      -4.610228      1.820415      6.847894
  C      -4.279789      2.470572      8.110468
  C      -2.771118      2.577285      8.158068
  N      -2.252906      3.202811      6.884931
  C      -0.808325      2.853765      6.694841
  C      -0.676548      1.346095      6.429786
  C      -2.459274      4.701456      6.930848
  C      -3.013856      5.202214      5.611965
  N      -4.031628      4.241786      5.198359
  H       0.215862      1.149194      5.816040
  H      -0.573955      0.772084      7.363654
  H      -0.451275      3.432334      5.833584
  H      -0.236003      3.158892      7.583767
  H      -3.461474      6.199541      5.725085
  H      -2.233352      5.257856      4.836177
  H      -3.187388      4.899964      7.726483
  H      -1.511920      5.188957      7.201010
  H      -4.651397      1.893696      8.971427
  H      -4.780022      3.454951      8.151538
  H      -2.341511      1.572795      8.240816
  H      -2.413076      3.177508      9.007956
  C      -2.335415     -0.100746      5.144484
  N      -3.508601      0.212559      4.571328
  C      -4.360643     -0.529915      3.756794
  O      -5.204086      0.069116      3.095048
  C      -4.197695     -2.012733      3.735740
  C      -4.385279     -2.683619      2.516431
  C      -4.269890     -4.071900      2.466557
  C      -3.989982     -4.806978      3.624144
  C      -3.829372     -4.129065      4.834576
  Br     -3.481294     -5.116056      6.428654
  C      -3.924581     -2.739350      4.906952
  C      -5.271882      4.641951      4.847028
  N      -5.690957      5.866323      4.990573
  C      -6.970025      6.143699      4.474709
  O      -7.405526      5.588528      3.465983
  C      -7.734539      7.192090      5.204931
  C      -8.872702      7.750747      4.611246
  C      -9.603708      8.720020      5.292887
  C      -9.226220      9.126664      6.574170
  C      -8.104292      8.545340      7.157304
  Br     -7.603979      9.061728      8.921327
  C      -7.343549      7.593094      6.488036
  C      -5.875460      1.877942      6.398376
  N      -6.852955      2.503435      6.998742
  C      -8.030109      2.636195      6.217566
  O      -8.299974      1.928066      5.233016
  C      -8.906228      3.757815      6.670479
  C      -8.740576      4.382925      7.923682
  C      -9.583237      5.431578      8.299903
  C     -10.580046      5.877762      7.430383
  C     -10.724165      5.255517      6.179342
  Br    -12.077799      5.872451      4.987908
  C      -9.905536      4.199519      5.787943
  H      -1.827430     -1.072785      5.095226
  H      -4.621319     -2.106305      1.621011
  H      -4.404931     -4.597338      1.518925
  H      -3.908690     -5.894331      3.586996
  H      -3.838454     -2.237850      5.872371
  H      -5.931255      3.857054      4.438375
  H      -9.170737      7.411282      3.620323
  H     -10.484420      9.164381      4.833074
  H      -9.794977      9.887133      7.109221
  H      -6.460276      7.156789      6.948012
  H      -6.053362      1.430171      5.393537
  H      -7.960060      4.027631      8.595146
  H      -9.466324      5.915530      9.275955
  H     -11.240732      6.697494      7.719445
  H     -10.007045      3.720728      4.808670
  N      -2.382583      2.698694      3.701810
  N      -1.746772      2.840744      2.693790
  H      -0.673509      3.001964      2.803165
74
Coordinates from ORCA-job orca E -13838.201468626501
  N      -1.880229      0.972643      5.758507
  Mo     -3.404076      2.283382      5.202579
  N      -4.616373      1.849702      6.847783
  C      -4.274670      2.482533      8.116660
  C      -2.763915      2.573272      8.166684
  N      -2.234894      3.195197      6.895067
  C      -0.791373      2.836738      6.712230
  C      -0.666849      1.328360      6.449518
  C      -2.431585      4.696037      6.939241
  C      -2.982138      5.200591      5.619979
  N      -4.005758      4.246804      5.205167
  H       0.228640      1.125455      5.841175
  H      -0.572830      0.755401      7.385348
  H      -0.426523      3.411553      5.851635
  H      -0.221781      3.139967      7.603052
  H      -3.422732      6.200785      5.733474
  H      -2.199417      5.251853      4.846029
  H      -3.158753      4.900517      7.734240
  H      -1.480708      5.176694      7.209906
  H      -4.651088      1.901952      8.973193
  H      -4.763356      3.472987      8.168370
  H      -2.345052      1.563723      8.250473
  H      -2.401615      3.169621      9.017534
  C      -2.331147     -0.108367      5.157900
  N      -3.503530      0.215950      4.587010
  C      -4.363900     -0.509316      3.767088
  O      -5.208527      0.107604      3.119303
  C      -4.212008     -1.992721      3.724840
  C      -4.406302     -2.647710      2.497709
  C      -4.292419     -4.035651      2.429497
  C      -4.007428     -4.785844      3.576357
  C      -3.840936     -4.123724      4.794680
  Br     -3.485782     -5.130439      6.374466
  C      -3.934551     -2.734835      4.885421
  C      -5.245183      4.648348      4.858374
  N      -5.668221      5.872961      4.992111
  C      -6.949365      6.129128      4.467841
  O      -7.376642      5.551590      3.465164
  C      -7.735286      7.172538      5.185479
  C      -8.899274      7.679324      4.593721
  C      -9.661409      8.630473      5.269072
  C      -9.286908      9.073769      6.542007
  C      -8.133765      8.552236      7.119843
  Br     -7.631584      9.128372      8.868552
  C      -7.344526      7.615136      6.457366
  C      -5.882782      1.903090      6.412883
  N      -6.864559      2.504214      7.035268
  C      -8.049812      2.625641      6.265524
  O      -8.342724      1.885648      5.310567
  C      -8.913482      3.763580      6.701352
  C      -8.738255      4.407233      7.943294
  C      -9.565766      5.475015      8.302310
  C     -10.554925      5.923879      7.425872
  C     -10.712848      5.278346      6.188251
  Br    -12.060801      5.892698      4.988815
  C      -9.911748      4.200862      5.815285
  H      -1.828374     -1.084676      5.111604
  H      -4.644538     -2.058517      1.610680
  H      -4.431779     -4.549001      1.475830
  H      -3.926546     -5.872772      3.524818
  H      -3.842641     -2.245933      5.856777
  H      -5.905331      3.860180      4.456165
  H      -9.196734      7.307740      3.612394
  H     -10.565911      9.028777      4.813103
  H      -9.883302      9.814491      7.075855
  H      -6.440308      7.220615      6.915638
  H      -6.058581      1.481706      5.391984
  H      -7.962173      4.052037      8.620004
  H      -9.442424      5.972289      9.270071
  H     -11.198062      6.764025      7.699042
  H     -10.026086      3.702645      4.847323
  N      -2.356420      2.704797      3.713129
  N      -1.719316      2.850261      2.708187
  H      -0.697903      2.931145      2.779941
74
Coordinates from ORCA-job orca E -13838.200033905598
  N      -1.878407      0.978621      5.726563
  Mo     -3.405052      2.291008      5.176646
  N      -4.616929      1.848425      6.819785
  C      -4.272924      2.476115      8.088532
  C      -2.761861      2.570920      8.137838
  N      -2.232799      3.198698      6.868606
  C      -0.790211      2.841864      6.682175
  C      -0.663995      1.334551      6.414086
  C      -2.426271      4.698796      6.920676
  C      -2.973173      5.207460      5.601566
  N      -3.999112      4.259471      5.184143
  H       0.229803      1.134077      5.802943
  H      -0.565872      0.760222      7.348718
  H      -0.427471      3.420753      5.823446
  H      -0.219406      3.142906      7.573373
  H      -3.408281      6.210358      5.713158
  H      -2.187718      5.253563      4.830001
  H      -3.153266      4.901910      7.715704
  H      -1.474021      5.173848      7.194185
  H      -4.644845      1.891000      8.943776
  H      -4.761367      3.465785      8.148076
  H      -2.339758      1.563155      8.219276
  H      -2.400687      3.165808      8.989407
  C      -2.331611     -0.099911      5.126691
  N      -3.505713      0.224039      4.562960
  C      -4.362853     -0.504221      3.750147
  O      -5.203697      0.103134      3.096826
  C      -4.222175     -1.981793      3.742219
  C      -4.410324     -2.666994      2.541565
  C      -4.301627     -4.048653      2.515662
  C      -4.029248     -4.761570      3.677997
  C      -3.870932     -4.069304      4.868836
  Br     -3.535073     -5.023543      6.470821
  C      -3.959020     -2.686978      4.917274
  C      -5.234050      4.666967      4.838201
  N      -5.646996      5.891551      4.984279
  C      -6.903691      6.188078      4.426734
  O      -7.308966      5.653819      3.390698
  C      -7.676551      7.234182      5.144657
  C      -8.763668      7.836924      4.493308
  C      -9.518484      8.797247      5.158181
  C      -9.222752      9.141071      6.488874
  C      -8.148723      8.515816      7.133556
  Br     -7.778317      8.917160      8.983199
  C      -7.358548      7.582954      6.472639
  C      -5.883371      1.897932      6.391099
  N      -6.864085      2.488334      7.031050
  C      -8.039999      2.625049      6.259849
  O      -8.273575      1.982700      5.259352
  C      -8.930815      3.710351      6.728726
  C      -8.805125      4.260140      8.001206
  C      -9.671390      5.271540      8.401050
  C     -10.661432      5.744976      7.540658
  C     -10.765170      5.196129      6.270825
  Br    -12.109465      5.851495      5.091381
  C      -9.913316      4.187282      5.850442
  H      -1.826591     -1.074314      5.077876
  H      -4.638727     -2.106800      1.642332
  H      -4.435026     -4.586458      1.583641
  H      -3.952292     -5.842801      3.659499
  H      -3.874214     -2.174232      5.867572
  H      -5.887881      3.890812      4.412773
  H      -9.004310      7.537816      3.469560
  H     -10.363038      9.273674      4.651528
  H      -9.825052      9.876691      7.019964
  H      -6.518995      7.107552      6.981161
  H      -6.054579      1.480115      5.368677
  H      -8.036075      3.879796      8.669262
  H      -9.579280      5.705535      9.388258
  H     -11.339134      6.537660      7.848435
  H      -9.979275      3.770377      4.856335
  N      -2.366184      2.722670      3.680204
  N      -1.733192      2.875761      2.669965
  H      -0.711666      2.995534      2.752926
74
Coordinates from ORCA-job orca E -13838.202292819102
  N      -1.878489      0.974118      5.774159
  Mo     -3.413619      2.271749      5.218504
  N      -4.621302      1.857673      6.868058
  C      -4.276998      2.488486      8.132709
  C      -2.767159      2.587684      8.174730
  N      -2.243532      3.203209      6.898232
  C      -0.798779      2.851744      6.714926
  C      -0.665337      1.341792      6.459665
  C      -2.445864      4.703988      6.932542
  C      -3.005444      5.194288      5.611037
  N      -4.029815      4.235085      5.211112
  H       0.228870      1.140637      5.850406
  H      -0.564472      0.775363      7.398673
  H      -0.440040      3.424544      5.850018
  H      -0.228356      3.164735      7.603363
  H      -3.446743      6.195828      5.716185
  H      -2.225546      5.238597      4.833921
  H      -3.168454      4.912321      7.730437
  H      -1.495058      5.189272      7.192880
  H      -4.644070      1.904434      8.990384
  H      -4.769527      3.474755      8.191467
  H      -2.343134      1.581923      8.264543
  H      -2.405010      3.191261      9.019831
  C      -2.325659     -0.112598      5.182354
  N      -3.503639      0.201518      4.622080
  C      -4.362944     -0.517200      3.801548
  O      -5.207243      0.107589      3.163815
  C      -4.200587     -1.998038      3.725293
  C      -4.399547     -2.623589      2.480950
  C      -4.282199     -4.011385      2.376566
  C      -3.988372     -4.790951      3.504611
  C      -3.816714     -4.158364      4.741085
  Br     -3.452327     -5.207472      6.296620
  C      -3.914492     -2.769655      4.867890
  C      -5.272823      4.633979      4.878388
  N      -5.687338      5.864129      5.001643
  C      -6.961571      6.136647      4.471918
  O      -7.408784      5.549949      3.487145
  C      -7.702577      7.229054      5.152008
  C      -8.816240      7.798589      4.517384
  C      -9.533236      8.808920      5.151143
  C      -9.171238      9.238710      6.432400
  C      -8.072552      8.644911      7.059065
  Br     -7.606954      9.170307      8.839516
  C      -7.321195      7.660421      6.430574
  C      -5.896155      1.882421      6.451683
  N      -6.887060      2.448426      7.095872
  C      -8.094159      2.528026      6.357383
  O      -8.387403      1.777577      5.423336
  C      -8.951950      3.672747      6.771372
  C      -8.755064      4.355571      7.987198
  C      -9.587362      5.421806      8.328451
  C     -10.614244      5.817968      7.465565
  C     -10.789200      5.136691      6.252964
  Br    -12.182248      5.686460      5.068779
  C      -9.972112      4.071792      5.892057
  H      -1.814117     -1.081734      5.136035
  H      -4.646765     -2.011712      1.609007
  H      -4.427273     -4.501920      1.409331
  H      -3.905610     -5.878311      3.424996
  H      -3.821605     -2.305157      5.853369
  H      -5.934052      3.846915      4.479015
  H      -9.105403      7.436279      3.531093
  H     -10.396864      9.260583      4.658145
  H      -9.741020     10.017376      6.939945
  H      -6.459770      7.212907      6.925297
  H      -6.068621      1.468376      5.437690
  H      -7.957225      4.034481      8.657008
  H      -9.438464      5.960705      9.270783
  H     -11.265348      6.652277      7.725793
  H     -10.094752      3.550377      4.940800
  N      -2.380889      2.699043      3.718978
  N      -1.751543      2.848255      2.707588
  H      -0.727508      3.017424      2.792296
74
Coordinates from ORCA-job orca E -13838.202184833399
  N      -1.869850      0.970303      5.770026
  Mo     -3.380535      2.285090      5.181687
  N      -4.638987      1.887779      6.805240
  C      -4.302923      2.515526      8.077734
  C      -2.793033      2.593313      8.149720
  N      -2.235969      3.204379      6.882732
  C      -0.790026      2.837424      6.728928
  C      -0.665866      1.326666      6.478723
  C      -2.423174      4.708657      6.914400
  C      -2.947436      5.206310      5.581639
  N      -3.973270      4.257157      5.160733
  H       0.240191      1.114919      5.886679
  H      -0.589024      0.760755      7.421665
  H      -0.406941      3.404947      5.871607
  H      -0.235566      3.144328      7.628409
  H      -3.379142      6.212490      5.678743
  H      -2.150892      5.241569      4.820658
  H      -3.162996      4.923913      7.694962
  H      -1.472881      5.183452      7.198542
  H      -4.693161      1.936462      8.929655
  H      -4.780397      3.510403      8.129472
  H      -2.382464      1.581501      8.247654
  H      -2.442154      3.192648      9.002094
  C      -2.319371     -0.114570      5.173833
  N      -3.485465      0.213598      4.591468
  C      -4.340561     -0.499056      3.758208
  O      -5.167193      0.128540      3.103263
  C      -4.216701     -1.980780      3.726181
  C      -4.394103     -2.641954      2.507583
  C      -4.294006     -4.027051      2.455972
  C      -4.040994     -4.767666      3.610123
  C      -3.893325     -4.098953      4.819026
  Br     -3.583105     -5.090666      6.408316
  C      -3.972865     -2.713304      4.893374
  C      -5.215140      4.657825      4.820286
  N      -5.641585      5.878979      4.966322
  C      -6.938591      6.126525      4.473266
  O      -7.390231      5.550724      3.484580
  C      -7.713487      7.159937      5.218709
  C      -8.921074      7.629156      4.692027
  C      -9.673245      8.560669      5.402217
  C      -9.244797      9.022662      6.645164
  C      -8.048960      8.540661      7.157062
  Br     -7.467550      9.148690      8.859529
  C      -7.269562      7.623274      6.460352
  C      -5.905699      1.922016      6.369999
  N      -6.887165      2.499647      6.998037
  C      -8.089571      2.591834      6.254001
  O      -8.409517      1.805669      5.350832
  C      -8.949935      3.737438      6.670174
  C      -8.743955      4.422612      7.883001
  C      -9.560305      5.502334      8.221549
  C     -10.570427      5.921463      7.354078
  C     -10.761829      5.231535      6.147889
  Br    -12.138135      5.804057      4.960216
  C      -9.973168      4.141266      5.796331
  H      -1.816737     -1.092314      5.142691
  H      -4.605651     -2.060038      1.614654
  H      -4.418162     -4.546139      1.509459
  H      -3.969782     -5.851801      3.571145
  H      -3.895272     -2.218742      5.856662
  H      -5.879323      3.866876      4.426779
  H      -9.259810      7.243448      3.733639
  H     -10.610740      8.928583      4.996147
  H      -9.833844      9.744932      7.208371
  H      -6.331072      7.261662      6.867359
  H      -6.072638      1.509204      5.345422
  H      -7.951564      4.092194      8.553633
  H      -9.411422      6.032610      9.165219
  H     -11.201201      6.774084      7.608077
  H     -10.117215      3.606995      4.853986
  N      -2.319947      2.704982      3.699316
  N      -1.673465      2.846980      2.698329
  H      -0.643935      3.053987      2.808057
74
Coordinates from ORCA-job orca E -13838.203667940461
  N      -1.865340      0.964792      5.779988
  Mo     -3.384975      2.276537      5.210081
  N      -4.631229      1.879712      6.835917
  C      -4.285314      2.493941      8.111397
  C      -2.774254      2.575240      8.169870
  N      -2.228635      3.192833      6.902371
  C      -0.783663      2.831076      6.736659
  C      -0.657508      1.322344      6.479468
  C      -2.419237      4.695850      6.940224
  C      -2.956318      5.195359      5.613156
  N      -3.984776      4.247569      5.199117
  H       0.243131      1.116214      5.880432
  H      -0.571846      0.753868      7.418376
  H      -0.409107      3.403361      5.878954
  H      -0.223449      3.136807      7.632478
  H      -3.387183      6.201370      5.714065
  H      -2.165065      5.231417      4.846811
  H      -3.150894      4.906968      7.729341
  H      -1.467176      5.171196      7.215671
  H      -4.664670      1.904364      8.960927
  H      -4.764734      3.487706      8.180488
  H      -2.360325      1.564388      8.259434
  H      -2.415815      3.171468      9.021929
  C      -2.317283     -0.118801      5.184444
  N      -3.490728      0.208319      4.618658
  C      -4.353120     -0.492267      3.784415
  O      -5.194033      0.149831      3.155587
  C      -4.218717     -1.973680      3.712906
  C      -4.430455     -2.606659      2.478267
  C      -4.326285     -3.992720      2.386133
  C      -4.033378     -4.762128      3.515784
  C      -3.849771     -4.121383      4.742002
  Br     -3.484504     -5.154143      6.299278
  C      -3.934164     -2.735122      4.856691
  C      -5.226440      4.649732      4.864645
  N      -5.650016      5.874900      4.996695
  C      -6.925661      6.129314      4.454935
  O      -7.347188      5.542698      3.455073
  C      -7.706358      7.196120      5.142399
  C      -8.861072      7.700176      4.525714
  C      -9.621653      8.674179      5.167852
  C      -9.257937      9.139102      6.437434
  C      -8.114940      8.617163      7.044349
  Br     -7.629626      9.215042      8.795777
  C      -7.325027      7.662787      6.410758
  C      -5.906946      1.902820      6.423097
  N      -6.891131      2.454379      7.082433
  C      -8.106251      2.536031      6.360281
  O      -8.432387      1.749850      5.469140
  C      -8.956626      3.684524      6.776943
  C      -8.741235      4.365709      7.984820
  C      -9.550796      5.447943      8.326583
  C     -10.565333      5.870895      7.468123
  C     -10.763000      5.187535      6.265074
  Br    -12.138075      5.774495      5.085049
  C      -9.979220      4.096521      5.908983
  H      -1.810000     -1.091888      5.142928
  H      -4.674449     -2.002368      1.604828
  H      -4.479428     -4.490095      1.426959
  H      -3.959080     -5.847317      3.445206
  H      -3.829225     -2.263162      5.834060
  H      -5.885781      3.862662      4.460238
  H      -9.150010      7.312386      3.547583
  H     -10.517575      9.071972      4.688846
  H      -9.858346      9.891674      6.949835
  H      -6.428107      7.271668      6.889399
  H      -6.079363      1.505111      5.394008
  H      -7.947757      4.030785      8.649768
  H      -9.392829      5.977715      9.265384
  H     -11.192018      6.724783      7.725158
  H     -10.126335      3.568932      4.967836
  N      -2.341917      2.710114      3.721398
  N      -1.706794      2.862911      2.714570
  H      -0.693147      3.091179      2.808125
74
Coordinates from ORCA-job orca E -13838.203941074515
  N      -1.868105      0.965882      5.794651
  Mo     -3.390196      2.268941      5.212210
  N      -4.642219      1.903096      6.841429
  C      -4.296424      2.525699      8.108332
  C      -2.785719      2.605815      8.166433
  N      -2.236393      3.207443      6.892794
  C      -0.790826      2.844817      6.734984
  C      -0.662356      1.331986      6.494118
  C      -2.425397      4.712064      6.912788
  C      -2.965154      5.194465      5.580058
  N      -3.996396      4.242012      5.182978
  H       0.239731      1.119667      5.899146
  H      -0.578016      0.773160      7.440232
  H      -0.414980      3.408512      5.870830
  H      -0.232554      3.161906      7.630057
  H      -3.394254      6.202970      5.669417
  H      -2.175551      5.219679      4.811846
  H      -3.156069      4.933617      7.699693
  H      -1.472849      5.189747      7.180722
  H      -4.675936      1.943250      8.961865
  H      -4.774025      3.518046      8.171150
  H      -2.373762      1.596028      8.268978
  H      -2.428506      3.211798      9.012043
  C      -2.318220     -0.124978      5.210550
  N      -3.492719      0.195303      4.645870
  C      -4.349663     -0.499543      3.807304
  O      -5.172108      0.148232      3.167849
  C      -4.211191     -1.977575      3.717630
  C      -4.395359     -2.591014      2.471578
  C      -4.287279     -3.975040      2.362779
  C      -4.018840     -4.761997      3.487017
  C      -3.864064     -4.141073      4.724509
  Br     -3.536355     -5.199163      6.274723
  C      -3.951896     -2.756947      4.855871
  C      -5.243519      4.639449      4.875974
  N      -5.660890      5.865858      5.011074
  C      -6.949935      6.120137      4.505711
  O      -7.412132      5.521116      3.535734
  C      -7.697619      7.199143      5.203544
  C      -8.874242      7.696596      4.628174
  C      -9.600767      8.686659      5.281100
  C      -9.180894      9.172833      6.522425
  C      -8.016817      8.654939      7.089702
  Br     -7.459315      9.271112      8.809618
  C      -7.260027      7.686974      6.442369
  C      -5.924715      1.896201      6.441623
  N      -6.918746      2.421881      7.107346
  C      -8.150637      2.454975      6.412030
  O      -8.470545      1.645112      5.549966
  C      -8.984758      3.639941      6.763056
  C      -8.739716      4.410639      7.916030
  C      -9.536391      5.522504      8.192849
  C     -10.572255      5.881172      7.325168
  C     -10.799132      5.108800      6.177910
  Br    -12.205676      5.604553      4.986364
  C     -10.023194      3.992516      5.885252
  H      -1.807703     -1.096001      5.176156
  H      -4.620557     -1.973040      1.602394
  H      -4.418554     -4.457260      1.394816
  H      -3.942413     -5.845896      3.403504
  H      -3.871865     -2.301195      5.841035
  H      -5.912690      3.849541      4.495242
  H      -9.205824      7.292612      3.672352
  H     -10.514457      9.079537      4.833694
  H      -9.755265      9.936711      7.044880
  H      -6.347152      7.299236      6.889348
  H      -6.091488      1.493863      5.428004
  H      -7.932163      4.122980      8.589553
  H      -9.352538      6.125595      9.088335
  H     -11.192003      6.753878      7.531593
  H     -10.194756      3.393861      4.988542
  N      -2.345640      2.691245      3.719995
  N      -1.713989      2.836831      2.710139
  H      -0.715269      3.092190      2.798576
74
Coordinates from ORCA-job orca E -13838.204862667377
  N      -1.859397      0.961911      5.816279
  Mo     -3.370639      2.271008      5.217800
  N      -4.649279      1.920025      6.830028
  C      -4.306405      2.537859      8.101092
  C      -2.795253      2.608418      8.173086
  N      -2.228938      3.207204      6.905052
  C      -0.783275      2.837617      6.762651
  C      -0.658450      1.324235      6.525603
  C      -2.410595      4.713341      6.921696
  C      -2.932840      5.196317      5.581804
  N      -3.965536      4.249620      5.177830
  H       0.248487      1.106945      5.939235
  H      -0.585219      0.767073      7.473545
  H      -0.395902      3.398397      5.902142
  H      -0.233464      3.153376      7.662776
  H      -3.355073      6.208253      5.662942
  H      -2.134464      5.212198      4.822341
  H      -3.148963      4.939299      7.700153
  H      -1.458215      5.185662      7.200040
  H      -4.695519      1.955212      8.950522
  H      -4.776395      3.534238      8.165576
  H      -2.389377      1.596428      8.279805
  H      -2.443209      3.212721      9.021835
  C      -2.310761     -0.129018      5.232711
  N      -3.481602      0.197154      4.662581
  C      -4.338559     -0.482641      3.810911
  O      -5.156124      0.183171      3.178677
  C      -4.217057     -1.961880      3.706863
  C      -4.422529     -2.564095      2.456204
  C      -4.331156     -3.949683      2.333952
  C      -4.057425     -4.748844      3.449123
  C      -3.880145     -4.138485      4.691646
  Br     -3.543956     -5.213282      6.229446
  C      -3.951889     -2.753196      4.836482
  C      -5.212439      4.647787      4.867054
  N      -5.636542      5.874107      4.998945
  C      -6.926038      6.115202      4.485027
  O      -7.377342      5.506985      3.514529
  C      -7.691385      7.187375      5.176997
  C      -8.892732      7.639434      4.614900
  C      -9.639815      8.615591      5.266310
  C      -9.213653      9.136003      6.491700
  C      -8.023709      8.665394      7.045105
  Br     -7.455168      9.330767      8.743349
  C      -7.248635      7.709239      6.400316
  C      -5.932768      1.907215      6.433264
  N      -6.919693      2.425518      7.109163
  C      -8.162953      2.448744      6.436299
  O      -8.513359      1.601311      5.620684
  C      -8.992411      3.634865      6.786301
  C      -8.722509      4.417813      7.921441
  C      -9.509005      5.534414      8.197420
  C     -10.556689      5.888588      7.344183
  C     -10.808508      5.103780      6.214290
  Br    -12.225417      5.599460      5.037654
  C     -10.047217      3.978647      5.925760
  H      -1.802130     -1.101673      5.203697
  H      -4.651966     -1.936449      1.594221
  H      -4.479937     -4.423716      1.362353
  H      -3.993784     -5.834057      3.354922
  H      -3.854654     -2.305349      5.825669
  H      -5.878628      3.856721      4.481807
  H      -9.228765      7.208722      3.672264
  H     -10.573540      8.970849      4.830042
  H      -9.802757      9.889760      7.012781
  H      -6.316390      7.357026      6.836839
  H      -6.101552      1.508559      5.414608
  H      -7.903972      4.136188      8.583036
  H      -9.306987      6.145172      9.080030
  H     -11.165681      6.768047      7.547235
  H     -10.240930      3.369028      5.043778
  N      -2.314473      2.690652      3.733093
  N      -1.677144      2.836908      2.725479
  H      -0.689499      3.143416      2.818637
74
Coordinates from ORCA-job orca E -13838.205547261885
  N      -1.852444      0.959236      5.827383
  Mo     -3.360083      2.265918      5.219398
  N      -4.658629      1.914608      6.805804
  C      -4.324722      2.526615      8.085345
  C      -2.814711      2.594013      8.174241
  N      -2.234843      3.199033      6.916387
  C      -0.787181      2.832501      6.788842
  C      -0.658306      1.322013      6.548072
  C      -2.417661      4.705074      6.937708
  C      -2.925809      5.192258      5.593781
  N      -3.954629      4.246293      5.179702
  H       0.253469      1.108656      5.969994
  H      -0.592838      0.762738      7.493205
  H      -0.391113      3.396568      5.935675
  H      -0.247317      3.144840      7.694982
  H      -3.347360      6.204690      5.672887
  H      -2.119238      5.208208      4.842421
  H      -3.166655      4.926300      7.707802
  H      -1.469409      5.177402      7.230195
  H      -4.721792      1.938799      8.928652
  H      -4.793259      3.524958      8.154531
  H      -2.409663      1.581402      8.279221
  H      -2.472899      3.192482      9.031383
  C      -2.297697     -0.131240      5.238926
  N      -3.466837      0.195127      4.664718
  C      -4.316621     -0.467021      3.793231
  O      -5.129968      0.216599      3.169246
  C      -4.213795     -1.945328      3.681681
  C      -4.427437     -2.544009      2.432390
  C      -4.343761     -3.927352      2.309493
  C      -4.070320     -4.726924      3.421892
  C      -3.885609     -4.119601      4.662913
  Br     -3.547175     -5.193838      6.196081
  C      -3.949429     -2.737373      4.808477
  C      -5.206899      4.636345      4.877628
  N      -5.642929      5.859463      5.013066
  C      -6.936359      6.087539      4.501655
  O      -7.391196      5.463008      3.543023
  C      -7.699693      7.176217      5.171497
  C      -8.911359      7.605177      4.608757
  C      -9.656874      8.599706      5.235794
  C      -9.218768      9.161217      6.438747
  C      -8.019084      8.711345      6.995187
  Br     -7.433681      9.431474      8.665258
  C      -7.245538      7.738487      6.373202
  C      -5.950160      1.886174      6.419741
  N      -6.929212      2.392339      7.116389
  C      -8.191910      2.401368      6.485775
  O      -8.588247      1.503578      5.740384
  C      -9.002190      3.606544      6.821919
  C      -8.682832      4.425678      7.917198
  C      -9.440838      5.564793      8.178302
  C     -10.507554      5.906980      7.347272
  C     -10.807185      5.087993      6.254589
  Br    -12.236359      5.580177      5.095945
  C     -10.077486      3.938305      5.984069
  H      -1.786474     -1.099857      5.208964
  H      -4.653925     -1.915449      1.572350
  H      -4.496769     -4.399206      1.339216
  H      -4.011215     -5.809566      3.326764
  H      -3.844480     -2.290632      5.795987
  H      -5.871059      3.842713      4.490380
  H      -9.255710      7.143293      3.683724
  H     -10.598456      8.936971      4.797797
  H      -9.806128      9.931284      6.940111
  H      -6.304901      7.403864      6.809849
  H      -6.121090      1.484923      5.395318
  H      -7.847859      4.154899      8.560765
  H      -9.199728      6.203029      9.030300
  H     -11.092963      6.805350      7.535736
  H     -10.306306      3.305337      5.127810
  N      -2.292206      2.698337      3.747488
  N      -1.648842      2.854536      2.746814
  H      -0.679693      3.227222      2.842182
74
Coordinates from ORCA-job orca E -13838.206139739303
  N      -1.846706      0.956957      5.870409
  Mo     -3.337755      2.263233      5.224321
  N      -4.672475      1.935648      6.783275
  C      -4.352505      2.569277      8.056936
  C      -2.843081      2.625642      8.175213
  N      -2.233988      3.213849      6.923556
  C      -0.786633      2.837822      6.825863
  C      -0.662588      1.322815      6.605677
  C      -2.406904      4.722210      6.928136
  C      -2.888053      5.198264      5.569568
  N      -3.913913      4.251779      5.153611
  H       0.256906      1.096973      6.044184
  H      -0.615678      0.774133      7.558921
  H      -0.371248      3.389901      5.973140
  H      -0.261367      3.157237      7.738505
  H      -3.302974      6.214673      5.628721
  H      -2.069381      5.197911      4.831469
  H      -3.171972      4.954040      7.678879
  H      -1.462740      5.191689      7.237050
  H      -4.769533      1.999097      8.902465
  H      -4.813227      3.571838      8.104219
  H      -2.446000      1.611883      8.298516
  H      -2.517217      3.231409      9.034554
  C      -2.288930     -0.139955      5.288903
  N      -3.451451      0.186933      4.699455
  C      -4.292404     -0.454805      3.805258
  O      -5.080652      0.255694      3.173138
  C      -4.210567     -1.933003      3.667858
  C      -4.434312     -2.508077      2.405133
  C      -4.373671     -3.892941      2.257932
  C      -4.112231     -4.716925      3.359286
  C      -3.915237     -4.132524      4.614285
  Br     -3.591228     -5.241265      6.130968
  C      -3.956621     -2.749285      4.784281
  C      -5.170624      4.629867      4.856327
  N      -5.622402      5.848937      4.991105
  C      -6.925727      6.053456      4.493045
  O      -7.389241      5.408111      3.553761
  C      -7.695008      7.143987      5.157332
  C      -8.934625      7.527117      4.621949
  C      -9.689164      8.517236      5.246748
  C      -9.232268      9.118963      6.422473
  C      -8.005264      8.713643      6.954004
  Br     -7.394377      9.485406      8.591214
  C      -7.222020      7.747974      6.331481
  C      -5.970725      1.882721      6.401475
  N      -6.929701      2.398995      7.101131
  C      -8.207264      2.398394      6.515377
  O      -8.628380      1.477527      5.821865
  C      -9.008944      3.609394      6.845679
  C      -8.654116      4.446332      7.908924
  C      -9.401637      5.590031      8.170514
  C     -10.493447      5.918958      7.370288
  C     -10.825906      5.084554      6.305249
  Br    -12.277760      5.570508      5.175811
  C     -10.107697      3.929504      6.036349
  H      -1.781129     -1.112056      5.272267
  H      -4.651303     -1.859918      1.553852
  H      -4.535469     -4.346746      1.276923
  H      -4.071272     -5.801062      3.244959
  H      -3.843284     -2.319319      5.781863
  H      -5.832876      3.828655      4.477648
  H      -9.294083      7.032170      3.720317
  H     -10.652535      8.817063      4.829433
  H      -9.825737      9.886212      6.921349
  H      -6.260330      7.447614      6.746833
  H      -6.145765      1.451159      5.397682
  H      -7.800377      4.185436      8.530086
  H      -9.132493      6.241014      8.998283
  H     -11.072200      6.820634      7.557966
  H     -10.360559      3.286599      5.198674
  N      -2.243686      2.674816      3.765814
  N      -1.582076      2.822649      2.773542
  H      -0.642089      3.265941      2.880333
74
Coordinates from ORCA-job orca E -13838.206945708793
  N      -1.839935      0.955495      5.889614
  Mo     -3.320453      2.263087      5.223176
  N      -4.680826      1.960304      6.766538
  C      -4.365474      2.597390      8.039148
  C      -2.856149      2.645158      8.171986
  N      -2.229436      3.221106      6.923108
  C      -0.782726      2.837324      6.843618
  C      -0.662244      1.319818      6.635571
  C      -2.395349      4.730695      6.913331
  C      -2.869210      5.197692      5.548241
  N      -3.896738      4.252293      5.136689
  H       0.263196      1.085351      6.085437
  H      -0.629302      0.777086      7.593844
  H      -0.355486      3.380929      5.991129
  H      -0.266687      3.161488      7.759720
  H      -3.280689      6.215691      5.598624
  H      -2.047927      5.189111      4.813606
  H      -3.162495      4.972758      7.658397
  H      -1.450304      5.198294      7.222597
  H      -4.794928      2.033823      8.882419
  H      -4.819622      3.602451      8.077921
  H      -2.468070      1.629253      8.306599
  H      -2.535633      3.254552      9.030486
  C      -2.279734     -0.144423      5.311729
  N      -3.438877      0.183882      4.716162
  C      -4.275385     -0.440945      3.809082
  O      -5.052165      0.286907      3.181017
  C      -4.210586     -1.916747      3.657484
  C      -4.439171     -2.479403      2.391670
  C      -4.393625     -3.863432      2.233829
  C      -4.142390     -4.697890      3.327463
  C      -3.939939     -4.125269      4.585405
  Br     -3.630552     -5.248350      6.091859
  C      -3.965979     -2.743433      4.766059
  C      -5.155556      4.628122      4.858146
  N      -5.606665      5.847459      4.989126
  C      -6.916317      6.039684      4.506455
  O      -7.398326      5.368829      3.592938
  C      -7.677815      7.140793      5.164314
  C      -8.928890      7.506301      4.647328
  C      -9.676411      8.503128      5.270127
  C      -9.200611      9.129356      6.426140
  C      -7.962049      8.742605      6.938923
  Br     -7.326425      9.545743      8.552614
  C      -7.185755      7.770280      6.317498
  C      -5.982493      1.888728      6.401061
  N      -6.939700      2.388513      7.116443
  C      -8.233710      2.353900      6.570393
  O      -8.670900      1.398000      5.933779
  C      -9.028744      3.578278      6.864674
  C      -8.654588      4.458794      7.886854
  C      -9.405536      5.606924      8.122911
  C     -10.519149      5.897263      7.336086
  C     -10.868324      5.021303      6.308722
  Br    -12.349015      5.456322      5.192499
  C     -10.147852      3.859854      6.067887
  H      -1.772695     -1.119152      5.301264
  H      -4.648004     -1.823227      1.546516
  H      -4.559654     -4.307852      1.250508
  H      -4.114112     -5.781581      3.204937
  H      -3.849740     -2.322415      5.765323
  H      -5.822951      3.826205      4.494462
  H      -9.303624      6.991387      3.762762
  H     -10.648681      8.788482      4.867649
  H      -9.788104      9.901600      6.923051
  H      -6.215711      7.482854      6.718318
  H      -6.166037      1.455643      5.400983
  H      -7.785989      4.225580      8.499750
  H      -9.121959      6.291688      8.919273
  H     -11.102859      6.800464      7.504377
  H     -10.416892      3.181288      5.261272
  N      -2.202211      2.665479      3.777376
  N      -1.526495      2.807097      2.791452
  H      -0.614461      3.298839      2.895859
74
Coordinates from ORCA-job orca E -13838.207803351423
  N      -1.829859      0.952458      5.916852
  Mo     -3.299135      2.258155      5.223928
  N      -4.688086      1.975265      6.742025
  C      -4.381203      2.627764      8.011720
  C      -2.873715      2.668615      8.166357
  N      -2.226649      3.230153      6.922181
  C      -0.780498      2.840617      6.866118
  C      -0.661758      1.320521      6.675767
  C      -2.389949      4.740091      6.895387
  C      -2.861691      5.195079      5.524795
  N      -3.884376      4.242364      5.119130
  H       0.270404      1.077735      6.141408
  H      -0.644482      0.787625      7.639667
  H      -0.339780      3.373083      6.013597
  H      -0.276271      3.173542      7.785756
  H      -3.277297      6.211760      5.567730
  H      -2.039608      5.185113      4.791395
  H      -3.160202      4.989749      7.634667
  H      -1.446403      5.209980      7.205173
  H      -4.827648      2.079231      8.855671
  H      -4.831198      3.635583      8.029658
  H      -2.493937      1.651710      8.314970
  H      -2.563198      3.282995      9.024882
  C      -2.262486     -0.150233      5.340312
  N      -3.417650      0.176942      4.736351
  C      -4.246773     -0.423998      3.811500
  O      -4.998109      0.328356      3.180491
  C      -4.203855     -1.896004      3.638316
  C      -4.431724     -2.438485      2.364636
  C      -4.404204     -3.820701      2.189746
  C      -4.172588     -4.672269      3.274102
  C      -3.971226     -4.119361      4.539757
  Br     -3.689696     -5.266092      6.033375
  C      -3.978703     -2.740248      4.737536
  C      -5.150271      4.601919      4.862978
  N      -5.610309      5.818771      4.983705
  C      -6.929486      5.991044      4.524132
  O      -7.436311      5.286968      3.646136
  C      -7.673474      7.115167      5.161532
  C      -8.922899      7.482542      4.644799
  C      -9.651879      8.503402      5.249382
  C      -9.161094      9.148926      6.389205
  C      -7.924429      8.759776      6.901582
  Br     -7.266802      9.592100      8.491685
  C      -7.164388      7.766137      6.295541
  C      -5.998662      1.879171      6.405212
  N      -6.947636      2.373838      7.146585
  C      -8.257757      2.317805      6.646846
  O      -8.708355      1.346225      6.048141
  C      -9.043027      3.556132      6.910168
  C      -8.647022      4.479228      7.891248
  C      -9.398581      5.634382      8.105133
  C     -10.535344      5.887313      7.337223
  C     -10.905809      4.969095      6.348612
  Br    -12.424550      5.348959      5.259436
  C     -10.182635      3.802729      6.129301
  H      -1.758650     -1.126025      5.334672
  H      -4.624308     -1.768925      1.526554
  H      -4.569055     -4.249545      1.200454
  H      -4.159191     -5.754279      3.138428
  H      -3.864619     -2.333756      5.741843
  H      -5.817710      3.791023      4.520714
  H      -9.310102      6.952073      3.774408
  H     -10.622016      8.792932      4.845788
  H      -9.734694      9.939299      6.871843
  H      -6.194648      7.477322      6.694335
  H      -6.195940      1.430163      5.411780
  H      -7.761447      4.272238      8.490814
  H      -9.097354      6.354604      8.868322
  H     -11.123972      6.790724      7.491640
  H     -10.467968      3.091168      5.352626
  N      -2.149523      2.651558      3.805274
  N      -1.454301      2.786078      2.834203
  H      -0.580124      3.339225      2.936377
74
Coordinates from ORCA-job orca E -13838.208463058345
  N      -1.833375      0.943637      5.952785
  Mo     -3.285683      2.250191      5.223877
  N      -4.706118      1.999213      6.723349
  C      -4.401669      2.674138      7.984017
  C      -2.896060      2.702752      8.158827
  N      -2.226844      3.240522      6.917091
  C      -0.783404      2.838971      6.887853
  C      -0.673977      1.314200      6.723535
  C      -2.379717      4.751315      6.864237
  C      -2.846427      5.187966      5.485029
  N      -3.870286      4.232202      5.089087
  H       0.263883      1.055893      6.207096
  H      -0.675930      0.796063      7.695822
  H      -0.325997      3.353779      6.032761
  H      -0.290611      3.183697      7.809806
  H      -3.259735      6.206127      5.513501
  H      -2.022661      5.166590      4.754344
  H      -3.149922      5.018272      7.597338
  H      -1.434176      5.219936      7.169331
  H      -4.865378      2.146741      8.831485
  H      -4.842328      3.685954      7.977589
  H      -2.528792      1.684243      8.326399
  H      -2.592246      3.326474      9.013643
  C      -2.261097     -0.163993      5.382054
  N      -3.410756      0.163140      4.767122
  C      -4.231556     -0.414941      3.824914
  O      -4.965228      0.360751      3.198000
  C      -4.202746     -1.882042      3.625978
  C      -4.433157     -2.402185      2.344090
  C      -4.407405     -3.780141      2.146981
  C      -4.175597     -4.648817      3.216998
  C      -3.972270     -4.117896      4.490872
  Br     -3.688113     -5.287781      5.964622
  C      -3.977856     -2.743948      4.710901
  C      -5.139916      4.586111      4.853696
  N      -5.601254      5.802726      4.966932
  C      -6.929254      5.961316      4.533137
  O      -7.455723      5.239755      3.681713
  C      -7.660923      7.099252      5.161363
  C      -8.913772      7.464431      4.651655
  C      -9.630573      8.498855      5.247412
  C      -9.125417      9.159205      6.373043
  C      -7.886200      8.771110      6.880138
  Br     -7.208066      9.625110      8.451900
  C      -7.137298      7.764682      6.280883
  C      -6.021292      1.877861      6.410066
  N      -6.954761      2.376480      7.161328
  C      -8.279493      2.292320      6.709223
  O      -8.745181      1.290351      6.170109
  C      -9.061698      3.537393      6.945975
  C      -8.651057      4.490776      7.892385
  C      -9.405212      5.648541      8.090248
  C     -10.557159      5.875584      7.337292
  C     -10.940611      4.928397      6.380232
  Br    -12.479340      5.275281      5.308449
  C     -10.217405      3.756777      6.180552
  H      -1.760074     -1.141345      5.384344
  H      -4.622761     -1.718976      1.516733
  H      -4.572367     -4.191746      1.151313
  H      -4.162426     -5.726866      3.063912
  H      -3.860325     -2.353735      5.720793
  H      -5.811034      3.771424      4.532879
  H      -9.311900      6.923180      3.792684
  H     -10.602563      8.789155      4.846966
  H      -9.689664      9.960568      6.848759
  H      -6.164542      7.477336      6.673974
  H      -6.238388      1.405500      5.443141
  H      -7.753494      4.302960      8.480536
  H      -9.094007      6.391478      8.827611
  H     -11.148931      6.780129      7.479602
  H     -10.514616      3.021389      5.430910
  N      -2.103335      2.618459      3.827983
  N      -1.386430      2.736998      2.869855
  H      -0.558199      3.355356      2.962551
74
Coordinates from ORCA-job orca E -13838.209136431617
  N      -1.821773      0.940536      6.000049
  Mo     -3.255074      2.246714      5.225543
  N      -4.713871      2.027801      6.700402
  C      -4.414747      2.727402      7.952024
  C      -2.913318      2.747722      8.151284
  N      -2.218009      3.259737      6.913482
  C      -0.776999      2.847745      6.918139
  C      -0.674233      1.319011      6.785140
  C      -2.360675      4.771083      6.829013
  C      -2.821617      5.185116      5.439717
  N      -3.844619      4.223239      5.054456
  H       0.271406      1.045226      6.291888
  H      -0.697284      0.820094      7.766898
  H      -0.300770      3.342601      6.061729
  H      -0.298918      3.207746      7.842271
  H      -3.234274      6.204190      5.450404
  H      -1.994983      5.151297      4.712916
  H      -3.130291      5.057840      7.555232
  H      -1.412835      5.238806      7.127951
  H      -4.896302      2.222196      8.803090
  H      -4.846471      3.742506      7.919445
  H      -2.556975      1.729549      8.340936
  H      -2.619929      3.382411      9.001231
  C      -2.242657     -0.171642      5.434723
  N      -3.384600      0.156160      4.805486
  C      -4.197994     -0.394889      3.844151
  O      -4.912605      0.411158      3.226852
  C      -4.201049     -1.858045      3.620060
  C      -4.454620     -2.352481      2.331032
  C      -4.461604     -3.728603      2.110066
  C      -4.239023     -4.620367      3.163332
  C      -4.011199     -4.114362      4.444816
  Br     -3.740259     -5.315869      5.896213
  C      -3.984748     -2.742976      4.688658
  C      -5.120091      4.568546      4.834932
  N      -5.586153      5.784193      4.937989
  C      -6.925600      5.926374      4.535266
  O      -7.469072      5.188486      3.711346
  C      -7.650755      7.068502      5.163299
  C      -8.915804      7.421309      4.675432
  C      -9.625343      8.458952      5.273262
  C      -9.101178      9.135112      6.379203
  C      -7.850022      8.759407      6.864638
  Br     -7.143813      9.637544      8.409023
  C      -7.108219      7.749670      6.262481
  C      -6.032014      1.880624      6.410648
  N      -6.956195      2.382906      7.171585
  C      -8.288827      2.274189      6.751019
  O      -8.754435      1.253032      6.252197
  C      -9.076718      3.517995      6.966208
  C      -8.658619      4.498113      7.881619
  C      -9.417304      5.655215      8.061103
  C     -10.581395      5.855255      7.318983
  C     -10.973029      4.880705      6.393167
  Br    -12.532553      5.187746      5.339991
  C     -10.245949      3.709089      6.213228
  H      -1.744799     -1.149429      5.447980
  H      -4.637514     -1.651703      1.516645
  H      -4.646202     -4.120708      1.108653
  H      -4.252322     -5.697274      2.991549
  H      -3.851034     -2.371673      5.704496
  H      -5.791269      3.744771      4.537696
  H      -9.328191      6.868137      3.832043
  H     -10.606292      8.740864      4.889124
  H      -9.659598      9.939041      6.857678
  H      -6.125402      7.473191      6.638136
  H      -6.262817      1.385857      5.456933
  H      -7.750355      4.331849      8.459780
  H      -9.101314      6.418386      8.774960
  H     -11.176513      6.759364      7.446812
  H     -10.551225      2.951854      5.490559
  N      -2.036203      2.589766      3.858780
  N      -1.294045      2.691778      2.916089
  H      -0.518794      3.378916      2.990449
74
Coordinates from ORCA-job orca E -13838.209950975985
  N      -1.810539      0.936207      6.063953
  Mo     -3.223820      2.239607      5.228004
  N      -4.717069      2.054129      6.691167
  C      -4.418773      2.797303      7.922446
  C      -2.923291      2.812835      8.142012
  N      -2.206142      3.287162      6.903404
  C      -0.768452      2.864898      6.945084
  C      -0.674314      1.331829      6.858026
  C      -2.339693      4.796305      6.772590
  C      -2.804785      5.173914      5.373505
  N      -3.827434      4.201549      5.005871
  H       0.277866      1.038620      6.391277
  H      -0.717062      0.862356      7.852679
  H      -0.273821      3.330512      6.083160
  H      -0.303366      3.248701      7.866439
  H      -3.218866      6.192665      5.360620
  H      -1.978277      5.123886      4.647861
  H      -3.100080      5.111760      7.496937
  H      -1.386257      5.265940      7.049985
  H      -4.914822      2.326716      8.785216
  H      -4.842373      3.814332      7.850294
  H      -2.576936      1.797521      8.361611
  H      -2.638628      3.465838      8.980556
  C      -2.221215     -0.182494      5.507248
  N      -3.352873      0.143941      4.858091
  C      -4.160442     -0.374972      3.879292
  O      -4.832928      0.468943      3.260569
  C      -4.203790     -1.832150      3.624545
  C      -4.469269     -2.292013      2.325024
  C      -4.511457     -3.663536      2.074649
  C      -4.312294     -4.585009      3.108565
  C      -4.072505     -4.112890      4.400750
  Br     -3.834143     -5.354135      5.826961
  C      -4.011571     -2.746960      4.673885
  C      -5.107892      4.545532      4.788804
  N      -5.570437      5.762411      4.874467
  C      -6.914451      5.905606      4.487056
  O      -7.460680      5.176622      3.658649
  C      -7.639233      7.038231      5.132130
  C      -8.902276      7.405027      4.646034
  C      -9.610013      8.433589      5.260223
  C      -9.086491      9.088414      6.378408
  C      -7.836615      8.700569      6.860433
  Br     -7.125958      9.558625      8.414210
  C      -7.097401      7.697259      6.243895
  C      -6.030793      1.878929      6.423478
  N      -6.949800      2.400605      7.182051
  C      -8.283418      2.273962      6.765451
  O      -8.736288      1.248056      6.263037
  C      -9.089086      3.501538      6.996687
  C      -8.684822      4.473989      7.925788
  C      -9.453388      5.620670      8.114225
  C     -10.612875      5.820836      7.365140
  C     -10.993210      4.852563      6.430020
  Br    -12.553338      5.153799      5.380367
  C     -10.258182      3.689245      6.242749
  H      -1.724509     -1.158961      5.532804
  H      -4.632943     -1.568623      1.525350
  H      -4.705693     -4.029362      1.065243
  H      -4.352776     -5.658217      2.913632
  H      -3.870195     -2.401580      5.697976
  H      -5.778169      3.714850      4.512550
  H      -9.313071      6.869858      3.791095
  H     -10.588364      8.728447      4.877227
  H      -9.642973      9.885746      6.871016
  H      -6.114389      7.414384      6.617285
  H      -6.280567      1.345877      5.494034
  H      -7.776324      4.310766      8.503328
  H      -9.150481      6.375450      8.840536
  H     -11.211835      6.720556      7.497838
  H     -10.556697      2.936180      5.517079
  N      -1.967063      2.542372      3.891130
  N      -1.197922      2.619028      2.966574
  H      -0.479859      3.368447      3.013332
74
Coordinates from ORCA-job orca E -13838.210889582784
  N      -1.793955      0.931232      6.130176
  Mo     -3.198071      2.227061      5.241263
  N      -4.709242      2.083261      6.707983
  C      -4.405362      2.870063      7.912299
  C      -2.913265      2.882227      8.137765
  N      -2.185414      3.313206      6.890124
  C      -0.750100      2.884357      6.957540
  C      -0.662314      1.349141      6.919357
  C      -2.310846      4.817892      6.706897
  C      -2.793123      5.152723      5.301990
  N      -3.822106      4.171822      4.967329
  H       0.292120      1.038429      6.471082
  H      -0.713657      0.911636      7.927233
  H      -0.246212      3.319540      6.085527
  H      -0.289144      3.294669      7.869411
  H      -3.206178      6.171306      5.265069
  H      -1.973579      5.081056      4.570498
  H      -3.054118      5.165739      7.434443
  H      -1.349003      5.289337      6.950033
  H      -4.907279      2.435202      8.790597
  H      -4.820127      3.887562      7.804226
  H      -2.575146      1.871673      8.389971
  H      -2.629190      3.557480      8.958831
  C      -2.200063     -0.194944      5.588098
  N      -3.327276      0.130936      4.930739
  C      -4.141506     -0.349591      3.943573
  O      -4.793365      0.538615      3.352849
  C      -4.229039     -1.796261      3.650824
  C      -4.556633     -2.215128      2.348099
  C      -4.632309     -3.577750      2.061489
  C      -4.403291     -4.530369      3.061326
  C      -4.099638     -4.098073      4.357708
  Br     -3.815855     -5.380213      5.738663
  C      -4.006443     -2.742140      4.666836
  C      -5.107714      4.521632      4.768151
  N      -5.557399      5.741524      4.843346
  C      -6.906326      5.895408      4.474087
  O      -7.456010      5.183814      3.632769
  C      -7.627877      7.010628      5.149782
  C      -8.897452      7.384158      4.683830
  C      -9.600726      8.398821      5.324088
  C      -9.064884      9.035250      6.446422
  C      -7.807106      8.642230      6.907111
  Br     -7.074122      9.482821      8.459407
  C      -7.074634      7.649469      6.266761
  C      -6.019605      1.874519      6.470554
  N      -6.945855      2.406671      7.220947
  C      -8.273648      2.246832      6.791398
  O      -8.697377      1.205549      6.294115
  C      -9.103019      3.465259      6.991848
  C      -8.729511      4.455956      7.914381
  C      -9.502900      5.604884      8.055250
  C     -10.637045      5.789590      7.264907
  C     -10.991280      4.800299      6.343626
  Br    -12.517658      5.077057      5.243815
  C     -10.252493      3.633745      6.204356
  H      -1.702300     -1.169802      5.623031
  H      -4.741038     -1.467331      1.574503
  H      -4.875650     -3.913184      1.049547
  H      -4.467560     -5.596165      2.837416
  H      -3.812181     -2.427119      5.695212
  H      -5.783318      3.687484      4.520693
  H      -9.315716      6.865268      3.822435
  H     -10.583984      8.699582      4.957426
  H      -9.616414      9.822741      6.960015
  H      -6.085477      7.365581      6.624529
  H      -6.278984      1.306154      5.563800
  H      -7.837087      4.307798      8.519182
  H      -9.225278      6.372295      8.777681
  H     -11.233907      6.694987      7.357403
  H     -10.531798      2.864072      5.490256
  N      -1.925425      2.490084      3.918541
  N      -1.143537      2.540180      3.002716
  H      -0.484877      3.344165      2.998422
74
Coordinates from ORCA-job orca E -13838.212482872203
  N      -1.761863      0.932486      6.217705
  Mo     -3.165603      2.207201      5.262317
  N      -4.686434      2.101849      6.739102
  C      -4.387857      2.942421      7.907266
  C      -2.898842      2.963314      8.137954
  N      -2.164735      3.346035      6.878099
  C      -0.728668      2.921621      6.972853
  C      -0.636718      1.386444      6.996113
  C      -2.292273      4.841542      6.631064
  C      -2.791760      5.120693      5.218514
  N      -3.823745      4.126560      4.921872
  H       0.322521      1.060979      6.567905
  H      -0.692783      0.988786      8.020387
  H      -0.219330      3.322735      6.088316
  H      -0.272075      3.366639      7.870434
  H      -3.207177      6.136701      5.150576
  H      -1.977585      5.024693      4.483576
  H      -3.021926      5.222920      7.355901
  H      -1.325826      5.322116      6.836452
  H      -4.893120      2.548014      8.803384
  H      -4.798342      3.955369      7.754519
  H      -2.562124      1.963201      8.431706
  H      -2.621264      3.667907      8.935837
  C      -2.158435     -0.205530      5.696991
  N      -3.277909      0.116965      5.024161
  C      -4.099158     -0.310103      4.026741
  O      -4.706182      0.642454      3.471128
  C      -4.258519     -1.736861      3.684895
  C      -4.639496     -2.097033      2.378052
  C      -4.775134     -3.445494      2.049182
  C      -4.552581     -4.440617      3.009512
  C      -4.194362     -4.065127      4.310632
  Br     -3.916678     -5.403842      5.638950
  C      -4.041217     -2.724929      4.661468
  C      -5.115560      4.484249      4.734134
  N      -5.551701      5.707997      4.797215
  C      -6.901368      5.882641      4.433853
  O      -7.448185      5.199357      3.567250
  C      -7.620402      6.975565      5.145002
  C      -8.894932      7.360131      4.699897
  C      -9.594693      8.357545      5.371331
  C      -9.048076      8.967035      6.503063
  C      -7.784138      8.563716      6.942092
  Br     -7.032915      9.370802      8.501894
  C      -7.057681      7.585666      6.272746
  C      -5.988429      1.855163      6.528074
  N      -6.925083      2.401680      7.265408
  C      -8.241163      2.208546      6.810979
  O      -8.631677      1.156053      6.306057
  C      -9.098784      3.413060      6.990710
  C      -8.763912      4.410405      7.919657
  C      -9.544614      5.556537      8.020934
  C     -10.647884      5.732192      7.185275
  C     -10.966407      4.735483      6.262795
  Br    -12.442626      5.003549      5.097380
  C     -10.220580      3.570467      6.163706
  H      -1.653603     -1.176946      5.745651
  H      -4.815917     -1.316197      1.635334
  H      -5.059914     -3.737704      1.034398
  H      -4.662768     -5.495407      2.751880
  H      -3.802268     -2.453177      5.693023
  H      -5.796108      3.646684      4.512542
  H      -9.319960      6.863232      3.828391
  H     -10.582139      8.665771      5.022677
  H      -9.594681      9.742081      7.040734
  H      -6.064990      7.295719      6.616409
  H      -6.249563      1.242428      5.645359
  H      -7.893212      4.271230      8.556795
  H      -9.297096      6.327816      8.749308
  H     -11.244543      6.639546      7.244393
  H     -10.471464      2.794161      5.446206
  N      -1.881300      2.430300      3.946315
  N      -1.089186      2.454112      3.037614
  H      -0.483179      3.293012      2.973560
74
Coordinates from ORCA-job orca E -13838.213897319365
  N      -1.733776      0.933130      6.304184
  Mo     -3.136881      2.185583      5.284643
  N      -4.665990      2.119118      6.771930
  C      -4.371726      3.010445      7.902129
  C      -2.885643      3.039299      8.136491
  N      -2.146034      3.373972      6.865858
  C      -0.709496      2.954464      6.986410
  C      -0.614237      1.421671      7.069679
  C      -2.274880      4.857912      6.556370
  C      -2.791609      5.082024      5.138625
  N      -3.827705      4.077224      4.880280
  H       0.349293      1.082522      6.660901
  H      -0.674303      1.063435      8.108451
  H      -0.195142      3.321612      6.090685
  H      -0.256273      3.432621      7.868381
  H      -3.208253      6.094973      5.039930
  H      -1.982896      4.960527      4.401134
  H      -2.990143      5.273301      7.277180
  H      -1.303768      5.344645      6.723378
  H      -4.879815      2.656549      8.814307
  H      -4.777239      4.017446      7.706438
  H      -2.550697      2.050879      8.470487
  H      -2.613556      3.771655      8.910436
  C      -2.121994     -0.215753      5.804624
  N      -3.233659      0.104304      5.116922
  C      -4.059654     -0.270561      4.110747
  O      -4.619996      0.741768      3.593396
  C      -4.286738     -1.672567      3.720174
  C      -4.715709     -1.970660      2.411622
  C      -4.907460     -3.301192      2.040086
  C      -4.692902     -4.338434      2.958089
  C      -4.285535     -4.023262      4.261574
  Br     -4.016121     -5.418267      5.533454
  C      -4.076333     -2.702514      4.654452
  C      -5.125064      4.444838      4.702337
  N      -5.546629      5.672612      4.751754
  C      -6.896318      5.868594      4.392339
  O      -7.438949      5.213730      3.501122
  C      -7.613717      6.938937      5.135977
  C      -8.893899      7.331062      4.711941
  C      -9.591026      8.311119      5.412103
  C      -9.033553      8.897474      6.550290
  C      -7.762637      8.487550      6.967241
  Br     -6.992807      9.267284      8.529838
  C      -7.041566      7.523844      6.271622
  C      -5.958831      1.838220      6.589207
  N      -6.905600      2.398824      7.313752
  C      -8.208324      2.172863      6.833707
  O      -8.564697      1.110302      6.320594
  C      -9.093768      3.362564      6.993708
  C      -8.797682      4.364433      7.929512
  C      -9.583140      5.507933      7.992356
  C     -10.652838      5.676905      7.112090
  C     -10.936103      4.674827      6.188047
  Br    -12.357586      4.937594      4.958199
  C     -10.185992      3.511114      6.128110
  H      -1.610097     -1.183619      5.865801
  H      -4.882947     -1.157302      1.701851
  H      -5.229518     -3.547613      1.024177
  H      -4.846052     -5.379318      2.666339
  H      -3.796915     -2.477090      5.687130
  H      -5.810867      3.604852      4.506516
  H      -9.325681      6.853453      3.832512
  H     -10.583254      8.623748      5.081803
  H      -9.575703      9.660278      7.110007
  H      -6.044762      7.230628      6.601052
  H      -6.221620      1.183016      5.731380
  H      -7.950508      4.232544      8.598503
  H      -9.366005      6.281289      8.727181
  H     -11.246752      6.586577      7.138876
  H     -10.408663      2.729631      5.406901
  N      -1.842882      2.370216      3.974926
  N      -1.041867      2.369351      3.073261
  H      -0.488207      3.233470      2.946099
74
Coordinates from ORCA-job orca E -13838.214769391887
  N      -1.696979      0.936873      6.374991
  Mo     -3.108103      2.169271      5.309071
  N      -4.628307      2.124945      6.817996
  C      -4.341864      3.054818      7.916145
  C      -2.856638      3.094413      8.146135
  N      -2.121336      3.394621      6.863977
  C      -0.682272      2.983864      6.995624
  C      -0.578750      1.455208      7.122508
  C      -2.257627      4.866860      6.508778
  C      -2.790018      5.048283      5.089353
  N      -3.828994      4.036109      4.858528
  H       0.387499      1.109328      6.722717
  H      -0.634405      1.126005      8.171616
  H      -0.170090      3.327276      6.090119
  H      -0.227027      3.485916      7.862391
  H      -3.208011      6.058062      4.968452
  H      -1.985290      4.908000      4.350210
  H      -2.961334      5.306032      7.227348
  H      -1.284323      5.360737      6.642124
  H      -4.846236      2.729596      8.842179
  H      -4.746999      4.055199      7.689945
  H      -2.517544      2.116978      8.509017
  H      -2.588260      3.847378      8.900797
  C      -2.079519     -0.220028      5.891830
  N      -3.185630      0.099117      5.192703
  C      -4.025312     -0.225108      4.186382
  O      -4.537690      0.842089      3.708949
  C      -4.328048     -1.598309      3.759117
  C      -4.809351     -1.838244      2.456750
  C      -5.067178     -3.148216      2.054885
  C      -4.866344     -4.220650      2.935058
  C      -4.405284     -3.961788      4.233029
  Br     -4.152387     -5.403545      5.454460
  C      -4.129652     -2.663056      4.655496
  C      -5.129083      4.417510      4.676585
  N      -5.536532      5.648998      4.718170
  C      -6.877328      5.873007      4.334707
  O      -7.392760      5.260796      3.396679
  C      -7.611559      6.909318      5.108464
  C      -8.894106      7.302205      4.689494
  C      -9.607175      8.253724      5.415266
  C      -9.059936      8.812668      6.572843
  C      -7.784935      8.403248      6.983740
  Br     -7.025741      9.149510      8.567091
  C      -7.051271      7.464765      6.265465
  C      -5.909284      1.816797      6.646418
  N      -6.872469      2.385791      7.354097
  C      -8.156653      2.134105      6.836166
  O      -8.476648      1.071207      6.296647
  C      -9.070878      3.306710      6.989130
  C      -8.812061      4.304817      7.939150
  C      -9.600411      5.445555      7.974058
  C     -10.637296      5.615250      7.053854
  C     -10.886662      4.616480      6.120185
  Br    -12.250220      4.886656      4.828626
  C     -10.133018      3.454674      6.088507
  H      -1.558633     -1.184370      5.960270
  H      -4.963640     -0.997687      1.776893
  H      -5.430474     -3.352214      1.043999
  H      -5.070983     -5.245703      2.618751
  H      -3.806002     -2.480494      5.683007
  H      -5.819306      3.578864      4.486758
  H      -9.316017      6.847494      3.792016
  H     -10.601948      8.564104      5.091119
  H      -9.611847      9.554991      7.151049
  H      -6.053507      7.172660      6.593592
  H      -6.162863      1.125425      5.805725
  H      -7.989040      4.174267      8.637915
  H      -9.411188      6.214982      8.720548
  H     -11.228109      6.526440      7.057432
  H     -10.327925      2.674217      5.356315
  N      -1.816591      2.327527      3.990742
  N      -1.018544      2.311962      3.086830
  H      -0.487951      3.180315      2.916623
74
Coordinates from ORCA-job orca E -13838.214940585111
  N      -1.692213      0.935585      6.375934
  Mo     -3.108592      2.168262      5.314713
  N      -4.621825      2.119893      6.827832
  C      -4.338253      3.043249      7.930621
  C      -2.851803      3.085394      8.156935
  N      -2.120323      3.390331      6.872706
  C      -0.679971      2.982199      6.999479
  C      -0.572751      1.453869      7.121092
  C      -2.259305      4.863001      6.520892
  C      -2.791615      5.046621      5.101352
  N      -3.832115      4.036621      4.868739
  H       0.393433      1.110686      6.717024
  H      -0.624636      1.120788      8.169623
  H      -0.170694      3.329598      6.093829
  H      -0.223013      3.481676      7.866493
  H      -3.208164      6.056992      4.981934
  H      -1.986403      4.906506      4.362579
  H      -2.963915      5.299734      7.240027
  H      -1.286619      5.358414      6.654257
  H      -4.839360      2.710628      8.855995
  H      -4.745042      4.044676      7.712134
  H      -2.509715      2.107556      8.516631
  H      -2.583336      3.836633      8.913410
  C      -2.075550     -0.220956      5.891441
  N      -3.183725      0.098777      5.195164
  C      -4.028522     -0.219426      4.191179
  O      -4.539359      0.852168      3.720612
  C      -4.336317     -1.588497      3.759019
  C      -4.818520     -1.822667      2.457155
  C      -5.078376     -3.130340      2.052274
  C      -4.879287     -4.205697      2.928899
  C      -4.418181     -3.952441      4.226608
  Br     -4.168731     -5.397991      5.443365
  C      -4.139577     -2.656303      4.651776
  C      -5.130041      4.423210      4.685763
  N      -5.532760      5.656965      4.726238
  C      -6.869847      5.886442      4.332529
  O      -7.380761      5.273089      3.392379
  C      -7.605921      6.926057      5.099584
  C      -8.899414      7.295081      4.695160
  C      -9.613322      8.251443      5.414764
  C      -9.053776      8.841582      6.549631
  C      -7.767498      8.456973      6.944507
  Br     -6.990000      9.249870      8.491292
  C      -7.034435      7.511401      6.234934
  C      -5.902865      1.808147      6.653098
  N      -6.871485      2.365400      7.363377
  C      -8.153616      2.109470      6.843494
  O      -8.471920      1.043355      6.309822
  C      -9.073213      3.278610      6.995770
  C      -8.819150      4.275775      7.946408
  C      -9.608705      5.415972      7.977691
  C     -10.640456      5.587286      7.052463
  C     -10.885166      4.589544      6.117874
  Br    -12.235102      4.865710      4.813041
  C     -10.132252      3.426340      6.092088
  H      -1.551972     -1.184976      5.957707
  H      -4.970671     -0.979657      1.780408
  H      -5.441583     -3.330359      1.041767
  H      -5.085699     -5.228901      2.610176
  H      -3.815179     -2.477982      5.678654
  H      -5.823680      3.587710      4.491749
  H      -9.330056      6.817276      3.814376
  H     -10.617197      8.541233      5.103371
  H      -9.604669      9.590094      7.120776
  H      -6.028231      7.238297      6.550627
  H      -6.148641      1.121313      5.804626
  H      -8.000162      4.144806      8.649690
  H      -9.423576      6.183479      8.725771
  H     -11.231059      6.498894      7.052123
  H     -10.324928      2.645057      5.359291
  N      -1.823911      2.331585      3.987555
  N      -1.035205      2.320133      3.076617
  H      -0.499398      3.183342      2.904698
74
Coordinates from ORCA-job orca E -13838.215140174208
  N      -1.682388      0.938174      6.374067
  Mo     -3.103257      2.171763      5.317186
  N      -4.604953      2.117759      6.838630
  C      -4.326009      3.036195      7.944404
  C      -2.838156      3.081396      8.165993
  N      -2.112163      3.390924      6.878934
  C      -0.670651      2.984728      6.998625
  C      -0.560149      1.456340      7.114661
  C      -2.254507      4.863846      6.531132
  C      -2.787726      5.050006      5.111848
  N      -3.828559      4.041217      4.876010
  H       0.405048      1.115451      6.704445
  H      -0.606270      1.119107      8.162716
  H      -0.165538      3.335998      6.092019
  H      -0.210318      3.481458      7.865281
  H      -3.204014      6.060634      4.994574
  H      -1.982207      4.911353      4.372954
  H      -2.959364      5.297663      7.251651
  H      -1.282551      5.361204      6.663482
  H      -4.823310      2.697203      8.869640
  H      -4.735245      4.037859      7.732203
  H      -2.492355      2.103341      8.521952
  H      -2.569064      3.830760      8.924106
  C      -2.067294     -0.217827      5.888168
  N      -3.177681      0.101117      5.194616
  C      -4.030224     -0.213414      4.195461
  O      -4.540192      0.860141      3.728423
  C      -4.348740     -1.579193      3.765505
  C      -4.838289     -1.809943      2.467028
  C      -5.112624     -3.115179      2.065445
  C      -4.921064     -4.191197      2.942174
  C      -4.452769     -3.941308      4.236790
  Br     -4.216049     -5.387625      5.454351
  C      -4.158829     -2.647700      4.658333
  C      -5.124623      4.431617      4.686945
  N      -5.525937      5.665832      4.732624
  C      -6.853331      5.905589      4.313012
  O      -7.339147      5.315265      3.344063
  C      -7.607806      6.927843      5.086185
  C      -8.896434      7.295810      4.665297
  C      -9.628731      8.236569      5.387923
  C      -9.092041      8.810888      6.543579
  C      -7.810379      8.426511      6.956091
  Br     -7.065923      9.192938      8.535781
  C      -7.059250      7.497435      6.242771
  C      -5.884972      1.805107      6.654871
  N      -6.857836      2.357671      7.362347
  C      -8.138237      2.103075      6.838188
  O      -8.458153      1.038058      6.301772
  C      -9.057286      3.273902      6.992642
  C      -8.798008      4.273933      7.939707
  C      -9.585587      5.415630      7.969537
  C     -10.622348      5.583951      7.048397
  C     -10.870961      4.584528      6.116299
  Br    -12.220723      4.861106      4.809489
  C     -10.118231      3.420961      6.091319
  H      -1.541611     -1.181892      5.952205
  H      -4.985548     -0.966165      1.791005
  H      -5.482265     -3.312733      1.057766
  H      -5.140168     -5.212691      2.626178
  H      -3.830284     -2.471643      5.682982
  H      -5.818695      3.599130      4.479558
  H      -9.308913      6.830175      3.768427
  H     -10.629447      8.524381      5.063772
  H      -9.657624      9.546734      7.116592
  H      -6.057864      7.223207      6.572721
  H      -6.122451      1.120473      5.800659
  H      -7.977197      4.144430      8.641599
  H      -9.394885      6.186107      8.714376
  H     -11.212678      6.495503      7.047278
  H     -10.313367      2.638123      5.359098
  N      -1.823775      2.337656      3.981465
  N      -1.044470      2.330334      3.062329
  H      -0.495247      3.187002      2.893951
74
Coordinates from ORCA-job orca E -13838.215308899267
  N      -1.679155      0.937904      6.385728
  Mo     -3.095948      2.174039      5.321851
  N      -4.593015      2.121973      6.847080
  C      -4.318419      3.041157      7.952091
  C      -2.830178      3.087073      8.173608
  N      -2.104256      3.393421      6.884887
  C      -0.663548      2.985185      7.004875
  C      -0.554623      1.456654      7.122186
  C      -2.244500      4.865464      6.532708
  C      -2.779889      5.048590      5.113114
  N      -3.822782      4.041189      4.878027
  H       0.409351      1.114153      6.709871
  H      -0.597945      1.119271      8.170671
  H      -0.158214      3.334561      6.097449
  H      -0.201585      3.482238      7.870694
  H      -3.194899      6.059593      4.994029
  H      -1.974830      4.907446      4.374119
  H      -2.946209      5.303433      7.253661
  H      -1.271147      5.361590      6.659400
  H      -4.815900      2.702334      8.877295
  H      -4.727066      4.043134      7.740063
  H      -2.484410      2.109367      8.530634
  H      -2.560802      3.836916      8.931173
  C      -2.065041     -0.217273      5.898340
  N      -3.175151      0.100531      5.204136
  C      -4.029902     -0.207232      4.204777
  O      -4.537986      0.869139      3.742583
  C      -4.358032     -1.568112      3.770415
  C      -4.862733     -1.786900      2.476339
  C      -5.150844     -3.086930      2.069865
  C      -4.957900     -4.169471      2.937516
  C      -4.473956     -3.931797      4.228128
  Br     -4.236138     -5.386820      5.433901
  C      -4.165984     -2.643564      4.654219
  C      -5.117330      4.435584      4.684711
  N      -5.514873      5.670818      4.729501
  C      -6.834858      5.920550      4.292911
  O      -7.301138      5.351006      3.302960
  C      -7.603098      6.926370      5.072084
  C      -8.892868      7.285027      4.647772
  C      -9.636681      8.214915      5.372338
  C      -9.109622      8.787487      6.532993
  C      -7.826914      8.411325      6.949276
  Br     -7.096728      9.172688      8.537414
  C      -7.064791      7.492955      6.234608
  C      -5.872422      1.804488      6.661338
  N      -6.847458      2.357135      7.363979
  C      -8.126155      2.099019      6.838021
  O      -8.442608      1.034222      6.298174
  C      -9.049821      3.267306      6.994674
  C      -8.790581      4.271088      7.938252
  C      -9.582890      5.409440      7.967815
  C     -10.625618      5.569692      7.051287
  C     -10.873732      4.567224      6.122268
  Br    -12.229269      4.834568      4.817963
  C     -10.115035      3.407703      6.097120
  H      -1.538551     -1.181349      5.961063
  H      -5.011707     -0.937593      1.808211
  H      -5.533325     -3.275098      1.065643
  H      -5.188527     -5.186929      2.617835
  H      -3.826400     -2.476854      5.676396
  H      -5.812769      3.604872      4.472458
  H      -9.296531      6.821727      3.745872
  H     -10.638968      8.494611      5.046257
  H      -9.684202      9.515239      7.106985
  H      -6.063045      7.224912      6.567857
  H      -6.103551      1.115974      5.807134
  H      -7.966716      4.147538      8.637974
  H      -9.391793      6.182772      8.710287
  H     -11.220688      6.477809      7.050375
  H     -10.310417      2.622000      5.367299
  N      -1.813427      2.334891      3.987452
  N      -1.040768      2.328567      3.062999
  H      -0.490386      3.182649      2.888622
74
Coordinates from ORCA-job orca E -13838.215439735473
  N      -1.680851      0.935232      6.397608
  Mo     -3.089155      2.177085      5.327626
  N      -4.585789      2.129308      6.852209
  C      -4.311777      3.047882      7.957401
  C      -2.823004      3.091154      8.180351
  N      -2.095172      3.393780      6.891481
  C      -0.656496      2.980139      7.012853
  C      -0.553231      1.451092      7.130960
  C      -2.229928      4.865722      6.537131
  C      -2.765344      5.049163      5.117385
  N      -3.810931      4.044726      4.881545
  H       0.408681      1.104791      6.716981
  H      -0.595275      1.113616      8.179656
  H      -0.149018      3.326897      6.105420
  H      -0.193122      3.476095      7.878688
  H      -3.177577      6.061270      4.997413
  H      -1.960342      4.905542      4.378824
  H      -2.929101      5.307694      7.258072
  H      -1.254519      5.358274      6.661249
  H      -4.810857      2.710001      8.881889
  H      -4.717606      4.051247      7.745971
  H      -2.479700      2.112864      8.538082
  H      -2.551904      3.841029      8.937434
  C      -2.069624     -0.217920      5.908702
  N      -3.177986      0.100764      5.212357
  C      -4.029550     -0.201984      4.208426
  O      -4.527127      0.875681      3.740781
  C      -4.363247     -1.559680      3.768331
  C      -4.873545     -1.767485      2.475252
  C      -5.172476     -3.062915      2.062342
  C      -4.984209     -4.151812      2.922763
  C      -4.493672     -3.925559      4.212368
  Br     -4.262173     -5.389429      5.408369
  C      -4.175272     -2.641987      4.644746
  C      -5.103450      4.442368      4.684188
  N      -5.498559      5.678372      4.726438
  C      -6.813050      5.932426      4.276355
  O      -7.262401      5.375212      3.272275
  C      -7.595980      6.924548      5.057509
  C      -8.890780      7.263669      4.632643
  C      -9.648263      8.182983      5.356267
  C      -9.129155      8.765333      6.515632
  C      -7.841443      8.408422      6.932556
  Br     -7.123215      9.181865      8.520061
  C      -7.066172      7.499746      6.219769
  C      -5.866204      1.808424      6.667860
  N      -6.841295      2.361505      7.368994
  C      -8.121965      2.098146      6.851449
  O      -8.439363      1.029891      6.318633
  C      -9.048258      3.264928      7.007023
  C      -8.783857      4.278175      7.938951
  C      -9.580394      5.413837      7.965724
  C     -10.632302      5.562000      7.057860
  C     -10.886128      4.549708      6.140795
  Br    -12.256312      4.798800      4.847305
  C     -10.123320      3.392774      6.119127
  H      -1.544429     -1.182863      5.970450
  H      -5.019322     -0.912776      1.813590
  H      -5.560327     -3.242102      1.058984
  H      -5.223627     -5.165712      2.598350
  H      -3.831475     -2.484195      5.666663
  H      -5.800139      3.613000      4.469263
  H      -9.287186      6.793392      3.731101
  H     -10.655089      8.446360      5.030533
  H      -9.714672      9.485235      7.088487
  H      -6.060870      7.246083      6.553661
  H      -6.092122      1.117330      5.815554
  H      -7.953097      4.164639      8.632223
  H      -9.385152      6.194394      8.699619
  H     -11.231041      6.467810      7.054048
  H     -10.323949      2.599283      5.399058
  N      -1.804435      2.331064      3.994215
  N      -1.037498      2.325840      3.065024
  H      -0.492703      3.182413      2.884705
74
Coordinates from ORCA-job orca E -13838.215562456413
  N      -1.684588      0.931514      6.412091
  Mo     -3.081232      2.180678      5.334419
  N      -4.577985      2.136955      6.858334
  C      -4.304583      3.056111      7.962801
  C      -2.815670      3.095871      8.188100
  N      -2.085127      3.393652      6.899678
  C      -0.648921      2.973004      7.023089
  C      -0.552996      1.443316      7.142151
  C      -2.213413      4.865449      6.543352
  C      -2.748621      5.050283      5.123851
  N      -3.796391      4.048384      4.886191
  H       0.406359      1.092282      6.726296
  H      -0.593669      1.106182      8.191080
  H      -0.138468      3.316460      6.116043
  H      -0.184057      3.467365      7.889159
  H      -3.158587      6.063449      5.004021
  H      -1.943686      4.905389      4.385436
  H      -2.909584      5.311715      7.264661
  H      -1.235603      5.353815      6.665015
  H      -4.806238      2.720729      8.886629
  H      -4.707185      4.060442      7.749819
  H      -2.475751      2.116963      8.547182
  H      -2.542725      3.846037      8.944118
  C      -2.076125     -0.218380      5.919960
  N      -3.182835      0.101708      5.221593
  C      -4.031109     -0.195451      4.212599
  O      -4.525952      0.883934      3.745772
  C      -4.370671     -1.550422      3.766917
  C      -4.895415     -1.745399      2.477475
  C      -5.204462     -3.035608      2.056740
  C      -5.011285     -4.132243      2.905970
  C      -4.505165     -3.919331      4.191970
  Br     -4.265375     -5.394086      5.372482
  C      -4.177429     -2.640928      4.632036
  C      -5.086970      4.448821      4.681314
  N      -5.479996      5.685211      4.719221
  C      -6.789407      5.942532      4.256562
  O      -7.221760      5.396643      3.239808
  C      -7.587449      6.921003      5.038306
  C      -8.886760      7.240398      4.611531
  C      -9.657618      8.150681      5.332016
  C      -9.146972      8.744420      6.489050
  C      -7.854988      8.406603      6.908084
  Br     -7.149540      9.194974      8.493094
  C      -7.066686      7.506113      6.199428
  C      -5.858018      1.813701      6.673243
  N      -6.833275      2.369908      7.370231
  C      -8.114363      2.102180      6.856968
  O      -8.428302      1.035091      6.320563
  C      -9.046129      3.263962      7.017738
  C      -8.778993      4.282980      7.942788
  C      -9.583742      5.413018      7.974084
  C     -10.646851      5.549695      7.077621
  C     -10.903902      4.531163      6.167823
  Br    -12.293519      4.762101      4.891293
  C     -10.132454      3.379948      6.141705
  H      -1.552935     -1.184446      5.979950
  H      -5.044871     -0.884110      1.825191
  H      -5.604392     -3.204173      1.056163
  H      -5.258559     -5.142123      2.575761
  H      -3.821617     -2.493774      5.651725
  H      -5.784110      3.620133      4.464226
  H      -9.275285      6.761990      3.711028
  H     -10.668314      8.398150      5.005483
  H      -9.743259      9.457780      7.059107
  H      -6.058195      7.267279      6.534810
  H      -6.079184      1.119018      5.823464
  H      -7.939772      4.178898      8.627379
  H      -9.386036      6.198137      8.702971
  H     -11.252757      6.451022      7.076939
  H     -10.336159      2.581533      5.427825
  N      -1.792952      2.325817      4.003253
  N      -1.030183      2.322088      3.070331
  H      -0.489082      3.180400      2.888504
74
Coordinates from ORCA-job orca E -13838.215670929076
  N      -1.691282      0.926820      6.430616
  Mo     -3.073788      2.182351      5.342386
  N      -4.574497      2.147588      6.861736
  C      -4.300242      3.067585      7.964971
  C      -2.811538      3.102790      8.193830
  N      -2.076342      3.393445      6.906408
  C      -0.642997      2.964996      7.034332
  C      -0.555935      1.434697      7.157781
  C      -2.196689      4.864945      6.545832
  C      -2.730950      5.049483      5.125944
  N      -3.781061      4.050003      4.888328
  H       0.400801      1.076972      6.741801
  H      -0.596793      1.100619      8.207748
  H      -0.128296      3.303041      6.127551
  H      -0.177446      3.459281      7.900352
  H      -3.138357      6.063633      5.004592
  H      -1.925913      4.902083      4.388129
  H      -2.890072      5.316885      7.266347
  H      -1.216231      5.348313      6.665692
  H      -4.805547      2.736000      8.887976
  H      -4.698453      4.073039      7.749458
  H      -2.476288      2.123635      8.556241
  H      -2.536724      3.854386      8.947661
  C      -2.086395     -0.220269      5.936792
  N      -3.190407      0.102453      5.235592
  C      -4.031159     -0.188100      4.218618
  O      -4.513620      0.894477      3.747546
  C      -4.374275     -1.539320      3.763308
  C      -4.905483     -1.718948      2.474371
  C      -5.223437     -3.003062      2.042213
  C      -5.031702     -4.109098      2.879605
  C      -4.517562     -3.911986      4.164823
  Br     -4.278536     -5.400189      5.328797
  C      -4.181899     -2.639562      4.616289
  C      -5.070310      4.452013      4.678116
  N      -5.461980      5.688783      4.709323
  C      -6.769127      5.945483      4.239623
  O      -7.190170      5.404518      3.215940
  C      -7.578440      6.913815      5.020906
  C      -8.884695      7.209487      4.597696
  C      -9.666251      8.112401      5.315143
  C      -9.159059      8.723144      6.464660
  C      -7.860283      8.408411      6.880595
  Br     -7.161243      9.218226      8.457297
  C      -7.061514      7.514749      6.175517
  C      -5.855271      1.821129      6.681030
  N      -6.829354      2.379397      7.377242
  C      -8.113004      2.104369      6.875474
  O      -8.427651      1.031627      6.350017
  C      -9.047927      3.263578      7.034927
  C      -8.773117      4.294982      7.943530
  C      -9.583535      5.421159      7.973441
  C     -10.660542      5.541166      7.091854
  C     -10.925466      4.510007      6.198565
  Br    -12.336920      4.716411      4.942387
  C     -10.147894      3.362930      6.173942
  H      -1.566252     -1.187950      5.996362
  H      -5.053883     -0.849860      1.832077
  H      -5.629621     -3.158993      1.042184
  H      -5.286122     -5.114381      2.540917
  H      -3.820170     -2.505132      5.635692
  H      -5.767904      3.622940      4.463109
  H      -9.269300      6.718368      3.702507
  H     -10.682596      8.341010      4.991980
  H      -9.764128      9.431069      7.032055
  H      -6.048051      7.293666      6.508145
  H      -6.073589      1.124162      5.833315
  H      -7.923371      4.204050      8.616696
  H      -9.379330      6.216316      8.689582
  H     -11.271442      6.439209      7.089280
  H     -10.357595      2.555073      5.472884
  N      -1.781432      2.316706      4.014852
  N      -1.020908      2.313678      3.079490
  H      -0.491338      3.177901      2.891591
74
Coordinates from ORCA-job orca E -13838.215794941123
  N      -1.698748      0.922171      6.448434
  Mo     -3.065261      2.186279      5.352277
  N      -4.566897      2.157997      6.868778
  C      -4.291296      3.078229      7.971445
  C      -2.802689      3.107949      8.203014
  N      -2.064233      3.392638      6.916488
  C      -0.634029      2.954743      7.046324
  C      -0.557504      1.423624      7.171265
  C      -2.176139      4.864426      6.555140
  C      -2.709102      5.052404      5.135606
  N      -3.760862      4.055384      4.895939
  H       0.395066      1.058842      6.752529
  H      -0.596779      1.091433      8.221632
  H      -0.115761      3.288542      6.140099
  H      -0.166375      3.446563      7.912657
  H      -3.114416      6.067615      5.015482
  H      -1.904240      4.904951      4.397583
  H      -2.866981      5.320265      7.275728
  H      -1.193068      5.342434      6.675046
  H      -4.799731      2.749938      8.893768
  H      -4.685697      4.084848      7.753497
  H      -2.472192      2.128063      8.567507
  H      -2.525027      3.860284      8.954998
  C      -2.098285     -0.220601      5.950799
  N      -3.200363      0.106003      5.247835
  C      -4.033898     -0.177580      4.222530
  O      -4.505597      0.908557      3.748410
  C      -4.382875     -1.525378      3.759766
  C      -4.925542     -1.689676      2.473293
  C      -5.254741     -2.967235      2.030899
  C      -5.061627     -4.082350      2.855670
  C      -4.534190     -3.901022      4.137936
  Br     -4.290922     -5.402332      5.283851
  C      -4.188590     -2.634923      4.599778
  C      -5.048390      4.457970      4.675355
  N      -5.440151      5.694424      4.698028
  C      -6.745328      5.947051      4.220257
  O      -7.153778      5.408270      3.190904
  C      -7.568508      6.904859      4.999061
  C      -8.882123      7.172430      4.578872
  C      -9.677125      8.066585      5.292010
  C      -9.175706      8.697888      6.432641
  C      -7.869628      8.411178      6.845641
  Br     -7.179778      9.249332      8.410730
  C      -7.057693      7.525200      6.145927
  C      -5.847207      1.829980      6.687340
  N      -6.821630      2.391318      7.379849
  C      -8.105967      2.109797      6.884802
  O      -8.416785      1.035869      6.359702
  C      -9.047225      3.262882      7.048285
  C      -8.766337      4.305525      7.942148
  C      -9.586028      5.425374      7.975702
  C     -10.679015      5.527565      7.112199
  C     -10.950780      4.484346      6.234351
  Br    -12.388759      4.663557      5.004943
  C     -10.163284      3.343760      6.206070
  H      -1.582126     -1.190250      6.008209
  H      -5.074875     -0.813080      1.841553
  H      -5.671076     -3.110274      1.032990
  H      -5.324823     -5.082753      2.509561
  H      -3.816266     -2.513532      5.617246
  H      -5.744921      3.628085      4.460578
  H      -9.260748      6.666393      3.689673
  H     -10.699172      8.273199      4.971729
  H      -9.791533      9.399851      6.995972
  H      -6.038716      7.325948      6.475714
  H      -6.061602      1.131399      5.841366
  H      -7.903885      4.228884      8.600681
  H      -9.376402      6.229788      8.680019
  H     -11.297918      6.420581      7.111709
  H     -10.377451      2.527023      5.516832
  N      -1.770628      2.309957      4.026189
  N      -1.012308      2.309343      3.088497
  H      -0.485630      3.175798      2.904275
74
Coordinates from ORCA-job orca E -13838.215935574419
  N      -1.708761      0.916162      6.471144
  Mo     -3.057084      2.187443      5.363948
  N      -4.562172      2.171486      6.875481
  C      -4.284097      3.092198      7.976894
  C      -2.796046      3.115674      8.211439
  N      -2.053090      3.391588      6.925508
  C      -0.626320      2.943564      7.059333
  C      -0.561521      1.411731      7.189351
  C      -2.155445      4.863270      6.559916
  C      -2.688212      5.051922      5.140342
  N      -3.741741      4.056796      4.901664
  H       0.386817      1.037882      6.769283
  H      -0.600372      1.084274      8.241137
  H      -0.103688      3.270866      6.153263
  H      -0.156930      3.434579      7.925362
  H      -3.091747      6.067876      5.019770
  H      -1.884051      4.903231      4.401753
  H      -2.842805      5.325200      7.279977
  H      -1.169295      5.335176      6.678687
  H      -4.796332      2.768331      8.898569
  H      -4.673842      4.099830      7.755534
  H      -2.471390      2.135619      8.580310
  H      -2.515478      3.869927      8.960258
  C      -2.113362     -0.222981      5.970790
  N      -3.213585      0.108702      5.267050
  C      -4.036564     -0.165720      4.230944
  O      -4.495746      0.926275      3.756910
  C      -4.389256     -1.508237      3.755283
  C      -4.939401     -1.652868      2.469452
  C      -5.277227     -2.922405      2.011466
  C      -5.084284     -4.049522      2.819989
  C      -4.547889     -3.888229      4.101130
  Br     -4.303281     -5.406828      5.224109
  C      -4.194803     -2.629924      4.578735
  C      -5.028229      4.458642      4.671950
  N      -5.420270      5.694781      4.681909
  C      -6.725237      5.940322      4.198991
  O      -7.125160      5.398170      3.168071
  C      -7.559128      6.891757      4.973421
  C      -8.879274      7.133314      4.556468
  C      -9.685390      8.021458      5.264166
  C      -9.188452      8.673354      6.395236
  C      -7.875679      8.412617      6.805327
  Br     -7.193091      9.278665      8.358646
  C      -7.052781      7.532264      6.111339
  C      -5.842594      1.841233      6.698839
  N      -6.816542      2.403668      7.391474
  C      -8.102391      2.113900      6.906494
  O      -8.411216      1.034909      6.389895
  C      -9.048911      3.262337      7.070716
  C      -8.758976      4.319617      7.943698
  C      -9.586023      5.434266      7.977892
  C     -10.696633      5.516087      7.135762
  C     -10.977766      4.458017      6.279054
  Br    -12.442739      4.607984      5.079465
  C     -10.181896      3.323025      6.249850
  H      -1.601874     -1.195151      6.026402
  H      -5.088462     -0.766652      1.851027
  H      -5.700436     -3.049208      1.014338
  H      -5.354414     -5.043972      2.462329
  H      -3.815536     -2.525235      5.595487
  H      -5.723714      3.626683      4.462083
  H      -9.252948      6.612347      3.673817
  H     -10.712381      8.208028      4.946694
  H      -9.813270      9.371101      6.953892
  H      -6.028931      7.353463      6.438157
  H      -6.056683      1.143242      5.853274
  H      -7.882642      4.258786      8.584890
  H      -9.368471      6.250949      8.665163
  H     -11.322005      6.404852      7.135068
  H     -10.402043      2.495042      5.576453
  N      -1.757397      2.298798      4.042008
  N      -0.999537      2.298287      3.102933
  H      -0.481775      3.169967      2.916151
74
Coordinates from ORCA-job orca E -13838.216120105573
  N      -1.721077      0.910288      6.493328
  Mo     -3.049989      2.190003      5.377911
  N      -4.555126      2.183817      6.885661
  C      -4.274809      3.104215      7.986880
  C      -2.787112      3.120984      8.223977
  N      -2.040942      3.389836      6.938531
  C      -0.617895      2.930421      7.073706
  C      -0.566058      1.397806      7.205542
  C      -2.133256      4.862089      6.572771
  C      -2.664062      5.055406      5.153432
  N      -3.718263      4.062294      4.912976
  H       0.376575      1.014708      6.781621
  H      -0.602923      1.073729      8.258086
  H      -0.091605      3.252946      6.168215
  H      -0.145532      3.417954      7.940064
  H      -3.066082      6.072226      5.034865
  H      -1.860176      4.907874      4.414196
  H      -2.818705      5.327728      7.292327
  H      -1.144430      5.327754      6.693883
  H      -4.790269      2.783691      8.907873
  H      -4.660609      4.112992      7.762728
  H      -2.467896      2.140391      8.595871
  H      -2.503346      3.876313      8.970421
  C      -2.131329     -0.224049      5.988803
  N      -3.230868      0.113648      5.285676
  C      -4.042026     -0.150838      4.237365
  O      -4.484462      0.947384      3.761075
  C      -4.399708     -1.487549      3.749610
  C      -4.959251     -1.612468      2.465369
  C      -5.306835     -2.873398      1.992486
  C      -5.112752     -4.012043      2.784251
  C      -4.564933     -3.870793      4.063007
  Br     -4.316038     -5.406092      5.161667
  C      -4.203667     -2.620837      4.555979
  C      -5.003253      4.461506      4.669118
  N      -5.397772      5.696479      4.664337
  C      -6.703645      5.929999      4.176640
  O      -7.096288      5.378876      3.147780
  C      -7.548745      6.876371      4.944501
  C      -8.877929      7.083170      4.536676
  C      -9.696234      7.964142      5.238889
  C      -9.202138      8.644937      6.353789
  C      -7.879985      8.419518      6.754596
  Br     -7.201958      9.325896      8.286152
  C      -7.045233      7.545349      6.067056
  C      -5.834798      1.852739      6.708209
  N      -6.808693      2.417297      7.398932
  C      -8.095165      2.120106      6.921902
  O      -8.400384      1.038100      6.408981
  C      -9.048466      3.262158      7.089983
  C      -8.747362      4.336965      7.937348
  C      -9.583582      5.444912      7.973825
  C     -10.715932      5.501978      7.159511
  C     -11.008846      4.425909      6.329185
  Br    -12.507350      4.540133      5.168676
  C     -10.202529      3.298146      6.297436
  H      -1.625047     -1.198761      6.041166
  H      -5.108971     -0.717057      1.860579
  H      -5.738690     -2.983806      0.997004
  H      -5.390314     -5.000153      2.415565
  H      -3.814813     -2.533145      5.570918
  H      -5.695897      3.626726      4.462285
  H      -9.248018      6.541013      3.665570
  H     -10.730130      8.123486      4.929159
  H      -9.836593      9.337819      6.907560
  H      -6.014517      7.393957      6.386130
  H      -6.047643      1.155968      5.862134
  H      -7.853602      4.295332      8.555467
  H      -9.356280      6.276422      8.639809
  H     -11.349391      6.385239      7.159722
  H     -10.429889      2.456521      5.643786
  N      -1.748010      2.289421      4.056959
  N      -0.990348      2.290513      3.117232
  H      -0.470001      3.161989      2.938888
74
Coordinates from ORCA-job orca E -13838.216341120306
  N      -1.734800      0.902687      6.518619
  Mo     -3.043499      2.190066      5.394153
  N      -4.549365      2.198924      6.898034
  C      -4.264751      3.118601      7.998780
  C      -2.777497      3.127306      8.237416
  N      -2.028284      3.387047      6.951581
  C      -0.609322      2.915362      7.088499
  C      -0.571516      1.382124      7.224037
  C      -2.109541      4.859573      6.583294
  C      -2.640443      5.055777      5.164258
  N      -3.695835      4.064713      4.924804
  H       0.365016      0.988374      6.796752
  H      -0.606829      1.062855      8.277881
  H      -0.079377      3.231685      6.183040
  H      -0.133473      3.400110      7.954548
  H      -3.040916      6.073340      5.046796
  H      -1.837775      4.908277      4.423565
  H      -2.791452      5.330818      7.302548
  H      -1.117410      5.318031      6.704854
  H      -4.783333      2.801983      8.919328
  H      -4.645640      4.128770      7.771983
  H      -2.464645      2.146326      8.613433
  H      -2.489606      3.884105      8.980738
  C      -2.151752     -0.227462      6.010831
  N      -3.251663      0.117349      5.310572
  C      -4.047614     -0.134486      4.247167
  O      -4.474250      0.972183      3.774020
  C      -4.408591     -1.463290      3.741715
  C      -4.972725     -1.564695      2.457284
  C      -5.327646     -2.815623      1.964542
  C      -5.135205     -3.968200      2.736334
  C      -4.581360     -3.850719      4.014648
  Br     -4.333241     -5.406078      5.084933
  C      -4.213942     -2.610591      4.527884
  C      -4.979446      4.460320      4.667237
  N      -5.376343      5.693915      4.643781
  C      -6.683180      5.912943      4.150662
  O      -7.068867      5.349092      3.125745
  C      -7.539285      6.857448      4.908810
  C      -8.875423      7.031632      4.507173
  C      -9.706009      7.907618      5.201106
  C      -9.217122      8.616893      6.300652
  C      -7.887502      8.424744      6.695288
  Br     -7.216553      9.371726      8.205790
  C      -7.040741      7.554974      6.016475
  C      -5.828926      1.867167      6.724838
  N      -6.802136      2.431426      7.417630
  C      -8.089779      2.126162      6.950280
  O      -8.392275      1.039556      6.444813
  C      -9.049253      3.262889      7.120643
  C      -8.736157      4.356843      7.938075
  C      -9.580380      5.458842      7.974663
  C     -10.734584      5.490129      7.190745
  C     -11.040099      4.394704      6.391296
  Br    -12.572775      4.471402      5.274164
  C     -10.224214      3.273570      6.358918
  H      -1.650928     -1.205110      6.059158
  H      -5.121061     -0.658503      1.868512
  H      -5.764107     -2.906792      0.969345
  H      -5.418686     -4.948946      2.352708
  H      -3.820311     -2.542981      5.542278
  H      -5.669375      3.621985      4.466934
  H      -9.240430      6.468400      3.647270
  H     -10.745188      8.041479      4.896598
  H      -9.861230      9.306380      6.847630
  H      -6.004767      7.429590      6.330244
  H      -6.044732      1.173971      5.877581
  H      -7.825473      4.334447      8.531548
  H      -9.342895      6.306345      8.615871
  H     -11.375538      6.368269      7.190736
  H     -10.459619      2.416611      5.728750
  N      -1.737286      2.276239      4.075905
  N      -0.979622      2.275750      3.135352
  H      -0.459321      3.148231      2.959534
74
Coordinates from ORCA-job orca E -13838.216631021211
  N      -1.752402      0.894356      6.543472
  Mo     -3.040541      2.189325      5.411996
  N      -4.545324      2.213840      6.912436
  C      -4.256039      3.132101      8.013296
  C      -2.769104      3.131983      8.253197
  N      -2.017465      3.383142      6.966802
  C      -0.602962      2.898232      7.103934
  C      -0.580008      1.364465      7.241390
  C      -2.086722      4.856299      6.598250
  C      -2.616324      5.057604      5.179578
  N      -3.672216      4.068831      4.940115
  H       0.349561      0.959734      6.809592
  H      -0.613245      1.049276      8.296258
  H      -0.069724      3.209331      6.198705
  H      -0.122833      3.378552      7.970103
  H      -3.015104      6.076062      5.064269
  H      -1.814569      4.911050      4.437522
  H      -2.766248      5.332041      7.316787
  H      -1.091474      5.307074      6.722767
  H      -4.777550      2.818927      8.933313
  H      -4.631958      4.143782      7.784287
  H      -2.462697      2.150427      8.632785
  H      -2.476868      3.889709      8.993841
  C      -2.176464     -0.231101      6.032300
  N      -3.279064      0.120666      5.337686
  C      -4.056090     -0.117530      4.256459
  O      -4.463544      0.997439      3.785121
  C      -4.417459     -1.437580      3.731237
  C      -4.984019     -1.515343      2.445988
  C      -5.342672     -2.755972      1.931890
  C      -5.149978     -3.922264      2.682529
  C      -4.592032     -3.828632      3.960925
  Br     -4.341399     -5.403780      5.000676
  C      -4.222462     -2.598702      4.496167
  C      -4.953969      4.458605      4.665872
  N      -5.354853      5.690089      4.621078
  C      -6.663783      5.890342      4.124269
  O      -7.045808      5.307060      3.108671
  C      -7.528922      6.836604      4.870011
  C      -8.873074      6.973774      4.480407
  C      -9.714570      7.845934      5.165680
  C      -9.228336      8.589762      6.243280
  C      -7.889979      8.435852      6.625391
  Br     -7.222124      9.432232      8.105278
  C      -7.032640      7.569077      5.956035
  C      -5.824755      1.882718      6.741535
  N      -6.796412      2.446935      7.436852
  C      -8.085504      2.134892      6.979762
  O      -8.386303      1.043992      6.481710
  C      -9.050694      3.266590      7.153512
  C      -8.722889      4.382820      7.933929
  C      -9.575294      5.478490      7.970472
  C     -10.754742      5.480095      7.224694
  C     -11.075789      4.362008      6.463881
  Br    -12.648601      4.394809      5.402080
  C     -10.249621      3.248451      6.430384
  H      -1.681137     -1.211520      6.075448
  H      -5.132374     -0.598606      1.873951
  H      -5.782199     -2.827875      0.936533
  H      -5.436102     -4.895401      2.282573
  H      -3.825018     -2.551278      5.510148
  H      -5.640210      3.615926      4.472767
  H      -9.235383      6.384694      3.636923
  H     -10.760008      7.950369      4.871300
  H      -9.880869      9.276776      6.783224
  H      -5.990605      7.473012      6.259987
  H      -6.044634      1.194143      5.892150
  H      -7.793311      4.381757      8.497534
  H      -9.325261      6.344854      8.580655
  H     -11.403781      6.352401      7.224668
  H     -10.494845      2.373763      5.829300
  N      -1.731432      2.261571      4.094789
  N      -0.973273      2.258384      3.154140
  H      -0.443792      3.127162      2.987062
74
Coordinates from ORCA-job orca E -13838.217006994028
  N      -1.771923      0.884719      6.569741
  Mo     -3.040378      2.185907      5.432275
  N      -4.542655      2.230655      6.930564
  C      -4.246387      3.147569      8.030902
  C      -2.759570      3.137279      8.270354
  N      -2.006921      3.378291      6.982330
  C      -0.597189      2.879511      7.118446
  C      -0.589679      1.345468      7.258731
  C      -2.063388      4.851782      6.612423
  C      -2.593375      5.057303      5.194453
  N      -3.650017      4.070900      4.957557
  H       0.332172      0.928971      6.822116
  H      -0.620440      1.035049      8.314810
  H      -0.061544      3.184672      6.212668
  H      -0.111555      3.355561      7.983956
  H      -2.990332      6.076627      5.080833
  H      -1.793483      4.910827      4.450163
  H      -2.739340      5.333131      7.330546
  H      -1.064624      5.294097      6.738631
  H      -4.770149      2.838648      8.950994
  H      -4.616668      4.160965      7.799625
  H      -2.460076      2.155210      8.653929
  H      -2.461593      3.896088      9.007674
  C      -2.204047     -0.236530      6.056613
  N      -3.312245      0.121691      5.371566
  C      -4.065215     -0.099823      4.268658
  O      -4.452830      1.025042      3.802873
  C      -4.424198     -1.409001      3.718260
  C      -4.986648     -1.460449      2.429898
  C      -5.345774     -2.689557      1.890093
  C      -5.156216     -3.870884      2.617437
  C      -4.600979     -3.803702      3.898358
  Br     -4.353349     -5.400463      4.904829
  C      -4.232382     -2.585316      4.459927
  C      -4.929814      4.452955      4.666434
  N      -5.335392      5.681548      4.596875
  C      -6.647055      5.859438      4.097690
  O      -7.027333      5.251076      3.095877
  C      -7.519828      6.811923      4.827256
  C      -8.870556      6.914024      4.449341
  C      -9.721670      7.785790      5.123001
  C      -9.238275      8.565772      6.176148
  C      -7.892484      8.448488      6.545852
  Br     -7.227354      9.497704      7.990603
  C      -7.025849      7.581276      5.888887
  C      -5.822417      1.900716      6.764810
  N      -6.791944      2.463647      7.464835
  C      -8.082713      2.144953      7.018357
  O      -8.382029      1.049495      6.528557
  C      -9.053313      3.272154      7.194491
  C      -8.711443      4.411744      7.933477
  C      -9.571830      5.501220      7.968014
  C     -10.775905      5.472085      7.263604
  C     -11.112312      4.329922      6.547024
  Br    -12.726216      4.315571      5.548580
  C     -10.275852      3.223965      6.513757
  H      -1.713808     -1.219533      6.093233
  H      -5.132524     -0.532386      1.876113
  H      -5.783198     -2.740280      0.892792
  H      -5.442714     -4.835462      2.197597
  H      -3.836906     -2.559929      5.475089
  H      -5.612309      3.605273      4.484108
  H      -9.230383      6.297861      3.624339
  H     -10.772271      7.862326      4.838372
  H      -9.898080      9.253090      6.706804
  H      -5.978777      7.513333      6.183171
  H      -6.049555      1.217888      5.913799
  H      -7.764028      4.432033      8.465828
  H      -9.309722      6.387334      8.543158
  H     -11.432979      6.338620      7.262455
  H     -10.530672      2.330259      5.945917
  N      -1.728513      2.242135      4.116157
  N      -0.970794      2.231953      3.174639
  H      -0.428083      3.094386      3.014333
74
Coordinates from ORCA-job orca E -13838.217469411495
  N      -1.793657      0.874267      6.593406
  Mo     -3.045400      2.179539      5.452651
  N      -4.544027      2.246163      6.949278
  C      -4.239921      3.161517      8.049050
  C      -2.753030      3.140776      8.287416
  N      -2.000264      3.372030      6.997516
  C      -0.595178      2.860049      7.131319
  C      -0.602028      1.326018      7.273586
  C      -2.043960      4.845802      6.627058
  C      -2.573844      5.055693      5.209772
  N      -3.631008      4.071822      4.976369
  H       0.312243      0.898475      6.832159
  H      -0.630461      1.019751      8.330677
  H      -0.057961      3.160150      6.224815
  H      -0.103699      3.331460      7.996097
  H      -2.968608      6.075962      5.097529
  H      -1.775771      4.908745      4.463398
  H      -2.717005      5.332326      7.344351
  H      -1.041936      5.279707      6.755888
  H      -4.765552      2.856761      8.969354
  H      -4.604362      4.176701      7.815788
  H      -2.460299      2.158129      8.674601
  H      -2.449141      3.900333      9.021645
  C      -2.233743     -0.243300      6.079969
  N      -3.351542      0.119114      5.409012
  C      -4.076262     -0.083919      4.282049
  O      -4.443701      1.050646      3.823152
  C      -4.427687     -1.381134      3.703097
  C      -4.979309     -1.406785      2.409299
  C      -5.332120     -2.624512      1.841476
  C      -5.145509     -3.820208      2.545403
  C      -4.599944     -3.778848      3.831353
  Br     -4.355172     -5.396154      4.804276
  C      -4.239253     -2.572054      4.421597
  C      -4.908797      4.444247      4.669596
  N      -5.320532      5.669172      4.574505
  C      -6.636262      5.821539      4.076876
  O      -7.019803      5.180943      3.096258
  C      -7.512583      6.786609      4.786496
  C      -8.869578      6.855952      4.424118
  C      -9.726316      7.732734      5.083802
  C      -9.242132      8.551808      6.106500
  C      -7.889266      8.468896      6.459775
  Br     -7.221749      9.575017      7.860867
  C      -7.017193      7.596169      5.817388
  C      -5.824560      1.918197      6.789340
  N      -6.790322      2.479422      7.495960
  C      -8.083732      2.155442      7.062505
  O      -8.384040      1.054681      6.584614
  C      -9.057648      3.280031      7.239399
  C      -8.699754      4.444958      7.929483
  C      -9.566976      5.529027      7.959957
  C     -10.796249      5.468144      7.302682
  C     -11.149687      4.300115      6.638106
  Br    -12.804507      4.237360      5.711133
  C     -10.304190      3.201000      6.606845
  H      -1.747362     -1.228220      6.109215
  H      -5.122622     -0.467966      1.873603
  H      -5.762031     -2.654769      0.840297
  H      -5.426768     -4.776184      2.103548
  H      -3.851061     -2.567727      5.439596
  H      -5.587556      3.591436      4.500027
  H      -9.230155      6.210031      3.622606
  H     -10.781815      7.783291      4.811789
  H      -9.905987      9.243531      6.626150
  H      -5.965254      7.554512      6.098832
  H      -6.060947      1.241361      5.936975
  H      -7.734004      4.487323      8.426418
  H      -9.291265      6.436423      8.493814
  H     -11.460378      6.329454      7.298671
  H     -10.569882      2.287094      6.077743
  N      -1.731679      2.219219      4.136634
  N      -0.974110      2.198612      3.194724
  H      -0.412032      3.050697      3.042355
74
Coordinates from ORCA-job orca E -13838.218022342180
  N      -1.813082      0.864274      6.613644
  Mo     -3.054967      2.169444      5.473002
  N      -4.546733      2.259850      6.971214
  C      -4.233541      3.174945      8.068718
  C      -2.746112      3.144747      8.303230
  N      -1.996238      3.366065      7.010031
  C      -0.594828      2.843448      7.139014
  C      -0.612811      1.309695      7.284149
  C      -2.029505      4.839522      6.637803
  C      -2.561695      5.051290      5.221628
  N      -3.619111      4.069053      4.995139
  H       0.294453      0.872730      6.837985
  H      -0.638152      1.007707      8.342319
  H      -0.058586      3.138908      6.230368
  H      -0.096428      3.311671      8.001668
  H      -2.954872      6.072170      5.109711
  H      -1.766416      4.902873      4.472350
  H      -2.699050      5.331249      7.354731
  H      -1.024617      5.266333      6.767052
  H      -4.759245      2.875083      8.990427
  H      -4.592938      4.191428      7.832989
  H      -2.458769      2.161957      8.693981
  H      -2.435550      3.905470      9.033634
  C      -2.260838     -0.251306      6.103327
  N      -3.392627      0.111539      5.451472
  C      -4.087525     -0.070414      4.299969
  O      -4.437051      1.074281      3.851959
  C      -4.428392     -1.353986      3.689486
  C      -4.962198     -1.353682      2.388068
  C      -5.304528     -2.559773      1.790448
  C      -5.123871     -3.769375      2.471423
  C      -4.595306     -3.753884      3.764871
  Br     -4.358448     -5.390948      4.705231
  C      -4.246426     -2.559119      4.385408
  C      -4.895525      4.430286      4.676193
  N      -5.314534      5.650880      4.556874
  C      -6.635214      5.777297      4.064932
  O      -7.026320      5.101242      3.111152
  C      -7.510276      6.760923      4.751699
  C      -8.871544      6.808233      4.402766
  C      -9.728738      7.696872      5.045587
  C      -9.240679      8.550422      6.037864
  C      -7.882890      8.490552      6.377227
  Br     -7.208841      9.646002      7.735728
  C      -7.010410      7.606184      5.751597
  C      -5.828220      1.933357      6.819045
  N      -6.790177      2.491791      7.533108
  C      -8.085919      2.163153      7.110908
  O      -8.387293      1.056939      6.645568
  C      -9.061859      3.286751      7.284702
  C      -8.690338      4.475404      7.925156
  C      -9.563263      5.554970      7.948367
  C     -10.813423      5.465505      7.335251
  C     -11.180845      4.273873      6.722585
  Br    -12.868500      4.168176      5.861524
  C     -10.327951      3.180267      6.696755
  H      -1.776149     -1.237054      6.124632
  H      -5.100612     -0.404570      1.869936
  H      -5.721327     -2.569836      0.783548
  H      -5.396835     -4.716406      2.005899
  H      -3.871705     -2.575118      5.407994
  H      -5.570755      3.572344      4.521722
  H      -9.235647      6.135532      3.625335
  H     -10.787565      7.730305      4.784057
  H      -9.904510      9.251533      6.544635
  H      -5.955082      7.582262      6.021998
  H      -6.075054      1.261606      5.966875
  H      -7.709043      4.538003      8.388480
  H      -9.276356      6.481766      8.440922
  H     -11.483375      6.322435      7.326053
  H     -10.602420      2.247978      6.206014
  N      -1.741011      2.192391      4.156018
  N      -0.985375      2.156009      3.212610
  H      -0.398312      2.993099      3.065841
74
Coordinates from ORCA-job orca E -13838.218587790472
  N      -1.826455      0.857128      6.621658
  Mo     -3.068159      2.158409      5.486801
  N      -4.552982      2.266760      6.987755
  C      -4.232166      3.181389      8.083522
  C      -2.743881      3.145146      8.313473
  N      -1.998211      3.361016      7.017253
  C      -0.598413      2.833206      7.140032
  C      -0.621086      1.299759      7.285763
  C      -2.025825      4.834265      6.644809
  C      -2.559996      5.046851      5.229473
  N      -3.616840      4.065293      5.009659
  H       0.282111      0.858143      6.836154
  H      -0.644367      0.999631      8.344369
  H      -0.064974      3.127227      6.229210
  H      -0.094527      3.299250      8.000705
  H      -2.952368      6.067971      5.117423
  H      -1.766902      4.897070      4.478017
  H      -2.693742      5.328603      7.361337
  H      -1.019497      5.257206      6.774746
  H      -4.756775      2.884388      9.006635
  H      -4.588564      4.198730      7.846666
  H      -2.459311      2.162124      8.705721
  H      -2.428412      3.906270      9.041524
  C      -2.279195     -0.258585      6.116793
  N      -3.426821      0.099961      5.485430
  C      -4.098736     -0.064581      4.315176
  O      -4.439719      1.086534      3.877851
  C      -4.425658     -1.337378      3.679023
  C      -4.938530     -1.319754      2.369375
  C      -5.264491     -2.518236      1.748318
  C      -5.087597     -3.736868      2.413606
  C      -4.579909     -3.738556      3.715512
  Br     -4.348624     -5.388428      4.633593
  C      -4.248075     -2.551903      4.359721
  C      -4.892772      4.416228      4.685301
  N      -5.319582      5.633075      4.549753
  C      -6.645255      5.738112      4.066964
  O      -7.048086      5.029493      3.141680
  C      -7.513667      6.743789      4.731827
  C      -8.876951      6.784637      4.391372
  C      -9.728744      7.689579      5.018457
  C      -9.233282      8.565810      5.987198
  C      -7.873104      8.512943      6.317868
  Br     -7.187661      9.700797      7.643571
  C      -7.005930      7.613037      5.707227
  C      -5.835588      1.941866      6.842364
  N      -6.793075      2.496559      7.564608
  C      -8.091561      2.166385      7.152667
  O      -8.396619      1.055533      6.700933
  C      -9.065677      3.292428      7.320155
  C      -8.681304      4.499003      7.918374
  C      -9.555808      5.577402      7.933193
  C     -10.821035      5.468913      7.354921
  C     -11.201061      4.259891      6.785286
  Br    -12.911899      4.125680      5.975121
  C     -10.345599      3.168041      6.766692
  H      -1.793306     -1.243822      6.131472
  H      -5.073472     -0.364044      1.862895
  H      -5.665054     -2.515259      0.734912
  H      -5.347523     -4.677825      1.929156
  H      -3.889754     -2.580612      5.387743
  H      -5.565201      3.554492      4.543221
  H      -9.247801      6.093446      3.633646
  H     -10.789165      7.718205      4.763112
  H      -9.892522      9.279437      6.482143
  H      -5.948835      7.594328      5.970603
  H      -6.092304      1.274244      5.990826
  H      -7.688768      4.574986      8.355292
  H      -9.258938      6.518416      8.391503
  H     -11.493429      6.323945      7.340110
  H     -10.628901      2.222021      6.308314
  N      -1.755161      2.170188      4.167790
  N      -0.999822      2.117330      3.224697
  H      -0.386983      2.937882      3.083540
74
Coordinates from ORCA-job orca E -13838.219133544197
  N      -1.829869      0.854310      6.621108
  Mo     -3.080365      2.148198      5.494523
  N      -4.557821      2.267712      7.000689
  C      -4.231810      3.183657      8.093693
  C      -2.742462      3.145886      8.318023
  N      -2.002611      3.359378      7.018597
  C      -0.602154      2.832296      7.134720
  C      -0.622847      1.299127      7.281295
  C      -2.030460      4.831995      6.644907
  C      -2.567871      5.042061      5.230096
  N      -3.623592      4.059570      5.017409
  H       0.279375      0.857325      6.829979
  H      -0.644526      0.999840      8.340144
  H      -0.073472      3.126537      6.221103
  H      -0.094069      3.298820      7.992725
  H      -2.960792      6.062794      5.116644
  H      -1.776691      4.890612      4.476886
  H      -2.697530      5.327405      7.361398
  H      -1.024006      5.254947      6.773244
  H      -4.753719      2.888760      9.018908
  H      -4.587854      4.200841      7.855630
  H      -2.457401      2.163156      8.710742
  H      -2.423978      3.907638      9.044247
  C      -2.284409     -0.264055      6.123687
  N      -3.445696      0.086827      5.509498
  C      -4.105603     -0.065174      4.328539
  O      -4.445265      1.089797      3.901026
  C      -4.422278     -1.330159      3.674981
  C      -4.918309     -1.302512      2.359066
  C      -5.230929     -2.496754      1.723123
  C      -5.057371     -3.720396      2.379602
  C      -4.566861     -3.731968      3.688196
  Br     -4.341260     -5.388926      4.593932
  C      -4.248295     -2.550031      4.347258
  C      -4.900232      4.402961      4.694042
  N      -5.333283      5.617479      4.551811
  C      -6.662813      5.710425      4.078354
  O      -7.077724      4.979954      3.175367
  C      -7.521584      6.735825      4.727138
  C      -8.884095      6.785915      4.386301
  C      -9.726866      7.707352      5.001586
  C      -9.223151      8.590407      5.959959
  C      -7.863541      8.528419      6.290988
  Br     -7.165433      9.726366      7.601980
  C      -7.005302      7.612928      5.691139
  C      -5.840989      1.942850      6.860682
  N      -6.795693      2.493742      7.588951
  C      -8.095516      2.163547      7.180669
  O      -8.402947      1.050005      6.737210
  C      -9.066995      3.292895      7.340059
  C      -8.675446      4.508655      7.914752
  C      -9.548774      5.588026      7.920498
  C     -10.820117      5.471454      7.357260
  C     -11.207059      4.253741      6.811107
  Br    -12.927669      4.106979      6.023344
  C     -10.352242      3.161248      6.800877
  H      -1.794675     -1.247498      6.134116
  H      -5.050290     -0.343253      1.858875
  H      -5.618131     -2.486692      0.704574
  H      -5.306825     -4.657777      1.882864
  H      -3.903631     -2.585194      5.379694
  H      -5.570999      3.538886      4.560735
  H      -9.262466      6.088464      3.638114
  H     -10.786772      7.743516      4.745261
  H      -9.875002      9.316604      6.446136
  H      -5.948486      7.587130      5.954533
  H      -6.104582      1.276254      6.010985
  H      -7.678609      4.590062      8.341002
  H      -9.246503      6.536132      8.360147
  H     -11.492264      6.326547      7.336511
  H     -10.640744      2.208360      6.360440
  N      -1.769239      2.154451      4.173229
  N      -1.013004      2.086574      3.231855
  H      -0.377404      2.891353      3.094847
74
Coordinates from ORCA-job orca E -13838.219666341922
  N      -1.828078      0.853737      6.613136
  Mo     -3.091397      2.139837      5.497431
  N      -4.563348      2.263914      7.007921
  C      -4.234241      3.180279      8.099657
  C      -2.743795      3.143339      8.319403
  N      -2.009101      3.358341      7.017857
  C      -0.606858      2.835134      7.127730
  C      -0.622081      1.302184      7.272803
  C      -2.039934      4.830655      6.644645
  C      -2.578865      5.038452      5.229751
  N      -3.633420      4.055130      5.021746
  H       0.281377      0.863402      6.820924
  H      -0.643519      1.001452      8.331252
  H      -0.082991      3.131844      6.212067
  H      -0.096367      3.302277      7.983906
  H      -2.972216      6.058792      5.114746
  H      -1.788337      4.885458      4.476173
  H      -2.707871      5.325164      7.360872
  H      -1.034281      5.255592      6.772403
  H      -4.753463      2.885295      9.026300
  H      -4.591058      4.197362      7.862030
  H      -2.456807      2.160525      8.710715
  H      -2.424149      3.904794      9.045576
  C      -2.282099     -0.268153      6.122889
  N      -3.454846      0.073704      5.522891
  C      -4.110881     -0.070083      4.336933
  O      -4.455710      1.086098      3.917704
  C      -4.418936     -1.330303      3.672482
  C      -4.902431     -1.298775      2.352027
  C      -5.202416     -2.491776      1.707619
  C      -5.029190     -3.717311      2.360259
  C      -4.552087     -3.732680      3.673963
  Br     -4.328340     -5.392369      4.574323
  C      -4.245519     -2.552424      4.341277
  C      -4.910993      4.393841      4.703556
  N      -5.349097      5.607339      4.561422
  C      -6.681322      5.693298      4.095827
  O      -7.107556      4.946415      3.211356
  C      -7.530388      6.736270      4.731150
  C      -8.891288      6.798840      4.387468
  C      -9.724812      7.735055      4.993349
  C      -9.213518      8.620117      5.946058
  C      -7.855449      8.545916      6.279643
  Br     -7.145618      9.747419      7.581876
  C      -7.006293      7.616441      5.688315
  C      -5.847230      1.938761      6.871827
  N      -6.798730      2.485468      7.606249
  C      -8.100543      2.156472      7.202867
  O      -8.412190      1.040233      6.770042
  C      -9.067345      3.290825      7.352436
  C      -8.668569      4.512849      7.909259
  C      -9.538239      5.595210      7.904771
  C     -10.812829      5.475578      7.349199
  C     -11.206680      4.252041      6.820449
  Br    -12.932229      4.100471      6.043016
  C     -10.355453      3.156642      6.820501
  H      -1.787101     -1.249122      6.130523
  H      -5.033720     -0.338273      1.854230
  H      -5.579061     -2.479517      0.685116
  H      -5.268681     -4.653353      1.856274
  H      -3.911389     -2.589022      5.377144
  H      -5.581109      3.528952      4.574523
  H      -9.276755      6.098884      3.645202
  H     -10.783539      7.781076      4.734167
  H      -9.857873      9.357578      6.425132
  H      -5.950333      7.580988      5.953439
  H      -6.115786      1.272159      6.024015
  H      -7.669497      4.596340      8.330285
  H      -9.230393      6.548075      8.330457
  H     -11.482536      6.332377      7.321077
  H     -10.649887      2.199156      6.393910
  N      -1.782169      2.145817      4.173767
  N      -1.021784      2.067819      3.236828
  H      -0.368656      2.860282      3.105477
74
Coordinates from ORCA-job orca E -13838.220214575183
  N      -1.821436      0.854788      6.605659
  Mo     -3.100930      2.130820      5.499671
  N      -4.566722      2.258345      7.016201
  C      -4.235599      3.177782      8.104512
  C      -2.744019      3.143874      8.318930
  N      -2.015436      3.359465      7.014703
  C      -0.610564      2.842516      7.118731
  C      -0.617754      1.309961      7.264932
  C      -2.051941      4.830624      6.638985
  C      -2.593769      5.032490      5.223798
  N      -3.647232      4.047390      5.021930
  H       0.288138      0.875320      6.813767
  H      -0.638838      1.008875      8.323385
  H      -0.092530      3.140656      6.200106
  H      -0.097771      3.312772      7.971863
  H      -2.988106      6.052050      5.105345
  H      -1.803942      4.876683      4.470079
  H      -2.720332      5.324949      7.354877
  H      -1.047512      5.259359      6.763432
  H      -4.751256      2.884174      9.033532
  H      -4.594226      4.193912      7.865615
  H      -2.453710      2.161785      8.709767
  H      -2.423768      3.906157      9.044088
  C      -2.273401     -0.272078      6.124283
  N      -3.455584      0.059291      5.535692
  C      -4.112026     -0.076612      4.347857
  O      -4.461370      1.081445      3.937593
  C      -4.416116     -1.331717      3.673991
  C      -4.892641     -1.295796      2.351134
  C      -5.185087     -2.487216      1.700005
  C      -5.011836     -3.714755      2.348452
  C      -4.542431     -3.734441      3.665145
  Br     -4.320110     -5.396934      4.559830
  C      -4.242592     -2.556206      4.338869
  C      -4.926297      4.383089      4.711298
  N      -5.367807      5.596458      4.572836
  C      -6.701996      5.681008      4.114263
  O      -7.138872      4.924324      3.243345
  C      -7.540402      6.739032      4.739912
  C      -8.898234      6.819867      4.389382
  C      -9.721297      7.770175      4.987806
  C      -9.202678      8.650600      5.940928
  C      -7.847632      8.558090      6.281283
  Br     -7.126507      9.753127      7.583813
  C      -7.008774      7.615388      5.696420
  C      -5.850851      1.930902      6.884687
  N      -6.800285      2.474396      7.623229
  C      -8.103077      2.145957      7.221207
  O      -8.417109      1.027381      6.796554
  C      -9.065903      3.284953      7.359206
  C      -8.663611      4.510276      7.906537
  C      -9.529187      5.595734      7.890054
  C     -10.802749      5.476102      7.331811
  C     -11.199872      4.249717      6.811866
  Br    -12.923890      4.097860      6.029819
  C     -10.352796      3.151251      6.824109
  H      -1.771863     -1.249877      6.130680
  H      -5.023730     -0.333938      1.856116
  H      -5.555626     -2.472478      0.675192
  H      -5.245444     -4.649170      1.838572
  H      -3.914467     -2.594407      5.376694
  H      -5.596556      3.517900      4.585675
  H      -9.290486      6.122824      3.647928
  H     -10.777739      7.830693      4.722538
  H      -9.838682      9.398696      6.414518
  H      -5.954784      7.565688      5.966591
  H      -6.122198      1.260950      6.040326
  H      -7.665557      4.593896      8.330261
  H      -9.218568      6.550928      8.308654
  H     -11.469324      6.334887      7.294736
  H     -10.650569      2.191661      6.404706
  N      -1.793708      2.137233      4.174086
  N      -1.027956      2.050906      3.242725
  H      -0.360367      2.832799      3.116483
74
Coordinates from ORCA-job orca E -13838.220759307107
  N      -1.812543      0.857620      6.590092
  Mo     -3.109636      2.124842      5.498390
  N      -4.570759      2.250038      7.019382
  C      -4.239023      3.169481      8.107399
  C      -2.746215      3.139535      8.317553
  N      -2.022924      3.360217      7.011865
  C      -0.614999      2.850741      7.109419
  C      -0.612720      1.318326      7.252176
  C      -2.066217      4.831204      6.637882
  C      -2.608185      5.030298      5.222072
  N      -3.660200      4.043946      5.022498
  H       0.296687      0.890272      6.801544
  H      -0.634491      1.013514      8.309658
  H      -0.102546      3.153333      6.189004
  H      -0.101183      3.322356      7.961118
  H      -3.003248      6.049280      5.101510
  H      -1.817697      4.873135      4.469421
  H      -2.737260      5.322438      7.353336
  H      -1.063826      5.264656      6.762266
  H      -4.751574      2.873978      9.037440
  H      -4.600207      4.185100      7.870044
  H      -2.452042      2.157246      8.705178
  H      -2.426374      3.901004      9.043897
  C      -2.261188     -0.273928      6.115837
  N      -3.452069      0.046245      5.537794
  C      -4.114946     -0.085958      4.351924
  O      -4.475866      1.070406      3.948158
  C      -4.414268     -1.339557      3.674468
  C      -4.887597     -1.305341      2.350455
  C      -5.171626     -2.498186      1.697972
  C      -4.994082     -3.724796      2.346615
  C      -4.528984     -3.742811      3.665116
  Br     -4.302400     -5.404170      4.560087
  C      -4.236404     -2.563503      4.339795
  C      -4.940202      4.377597      4.720440
  N      -5.385185      5.591377      4.589485
  C      -6.720434      5.675358      4.136231
  O      -7.166868      4.910368      3.277293
  C      -7.549424      6.747166      4.752389
  C      -8.903569      6.845213      4.393703
  C      -9.717429      7.807875      4.985216
  C      -9.193572      8.682946      5.940581
  C      -7.842317      8.573251      6.288951
  Br     -7.113120      9.760483      7.594694
  C      -7.012291      7.619134      5.709947
  C      -5.855775      1.921616      6.889740
  N      -6.802493      2.460918      7.632844
  C      -8.107434      2.135045      7.234738
  O      -8.426460      1.014456      6.820597
  C      -9.064112      3.280012      7.361022
  C      -8.657053      4.507271      7.901104
  C      -9.517505      5.596780      7.874606
  C     -10.789845      5.479566      7.312818
  C     -11.191323      4.251541      6.798997
  Br    -12.913522      4.102814      6.010616
  C     -10.349794      3.148915      6.821967
  H      -1.752880     -1.248420      6.121520
  H      -5.021824     -0.344305      1.854774
  H      -5.538598     -2.485591      0.671747
  H      -5.221157     -4.659892      1.835134
  H      -3.911528     -2.598547      5.378849
  H      -5.610735      3.512889      4.594195
  H      -9.301122      6.151473      3.651960
  H     -10.771082      7.881980      4.712812
  H      -9.822411      9.440183      6.409079
  H      -5.960739      7.555657      5.986106
  H      -6.128288      1.250207      6.047313
  H      -7.660081      4.589422      8.328070
  H      -9.203183      6.553215      8.288047
  H     -11.452612      6.340948      7.268111
  H     -10.652182      2.188269      6.408086
  N      -1.804087      2.136648      4.170893
  N      -1.030917      2.048394      3.246431
  H      -0.350131      2.821412      3.131138
74
Coordinates from ORCA-job orca E -13838.221358345159
  N      -1.801315      0.858969      6.584426
  Mo     -3.117809      2.113388      5.501459
  N      -4.573788      2.242081      7.028563
  C      -4.240716      3.167307      8.111149
  C      -2.746735      3.142053      8.316316
  N      -2.029536      3.361858      7.007909
  C      -0.618463      2.860699      7.100999
  C      -0.606025      1.329186      7.247642
  C      -2.080501      4.830477      6.627772
  C      -2.624416      5.019252      5.210634
  N      -3.676243      4.031405      5.017701
  H       0.307503      0.906351      6.800172
  H      -0.628693      1.024958      8.305409
  H      -0.112179      3.163161      6.177043
  H      -0.102987      3.337933      7.948515
  H      -3.019435      6.037366      5.082965
  H      -1.833484      4.856135      4.459782
  H      -2.752467      5.322873      7.341552
  H      -1.079855      5.269417      6.746998
  H      -4.749540      2.875119      9.044258
  H      -4.603706      4.181644      7.870693
  H      -2.448632      2.161107      8.704606
  H      -2.426947      3.905472      9.040777
  C      -2.245868     -0.279206      6.121666
  N      -3.444581      0.028082      5.552696
  C      -4.111806     -0.093251      4.367913
  O      -4.476355      1.067208      3.977089
  C      -4.412843     -1.339332      3.679171
  C      -4.888025     -1.296631      2.356107
  C      -5.169419     -2.485888      1.695526
  C      -4.988247     -3.716387      2.335421
  C      -4.522104     -3.742861      3.653699
  Br     -4.291939     -5.409608      4.536839
  C      -4.231036     -2.567694      4.335919
  C      -4.957409      4.365353      4.725386
  N      -5.403121      5.580455      4.601674
  C      -6.738488      5.668750      4.151755
  O      -7.193160      4.900220      3.300239
  C      -7.557901      6.752285      4.760988
  C      -8.908114      6.868326      4.394241
  C      -9.712497      7.842363      4.980348
  C      -9.183250      8.710529      5.939142
  C      -7.835966      8.582904      6.295327
  Br     -7.098426      9.760207      7.605599
  C      -7.015171      7.618050      5.721002
  C      -5.859104      1.909322      6.905783
  N      -6.802822      2.447056      7.652298
  C      -8.109564      2.120317      7.259132
  O      -8.431889      0.995751      6.859600
  C      -9.061407      3.270671      7.368860
  C      -8.651727      4.501494      7.899233
  C      -9.507052      5.594421      7.855812
  C     -10.775977      5.477419      7.285867
  C     -11.179838      4.246286      6.780938
  Br    -12.896434      4.097857      5.978688
  C     -10.343966      3.140048      6.821912
  H      -1.729188     -1.249471      6.128333
  H      -5.024741     -0.332733      1.866834
  H      -5.536898     -2.467850      0.669465
  H      -5.213275     -4.648184      1.816943
  H      -3.904798     -2.607089      5.374533
  H      -5.629762      3.501910      4.600071
  H      -9.310914      6.179336      3.650856
  H     -10.763169      7.930585      4.701039
  H      -9.804654      9.476260      6.403664
  H      -5.966277      7.540296      6.003149
  H      -6.132477      1.229916      6.069772
  H      -7.657438      4.584407      8.332675
  H      -9.190630      6.553165      8.262675
  H     -11.434514      6.341049      7.227505
  H     -10.649892      2.177136      6.415827
  N      -1.814072      2.125474      4.172543
  N      -1.032000      2.034927      3.256632
  H      -0.343723      2.802740      3.147879
74
Coordinates from ORCA-job orca E -13838.221900657441
  N      -1.786546      0.864725      6.565131
  Mo     -3.124298      2.108524      5.499026
  N      -4.575178      2.231818      7.031652
  C      -4.243025      3.157458      8.113754
  C      -2.747688      3.138637      8.313973
  N      -2.036736      3.364761      7.003899
  C      -0.621772      2.873651      7.089920
  C      -0.596974      1.342282      7.232908
  C      -2.097731      4.832895      6.625174
  C      -2.640940      5.017261      5.206908
  N      -3.690963      4.027395      5.015181
  H       0.321434      0.928316      6.786788
  H      -0.620492      1.033428      8.289543
  H      -0.122231      3.181133      6.163755
  H      -0.105695      3.353552      7.935630
  H      -3.037118      6.034490      5.075867
  H      -1.848380      4.852596      4.458243
  H      -2.773771      5.320915      7.338027
  H      -1.100270      5.278993      6.744357
  H      -4.748012      2.863037      9.048062
  H      -4.610131      4.170561      7.874708
  H      -2.444153      2.157821      8.698461
  H      -2.428877      3.901580      9.039485
  C      -2.225886     -0.279229      6.110235
  N      -3.431518      0.014723      5.549560
  C      -4.112527     -0.104782      4.371842
  O      -4.490798      1.052757      3.986807
  C      -4.413360     -1.350740      3.683572
  C      -4.895725     -1.311689      2.363014
  C      -5.174253     -2.503251      1.704990
  C      -4.984020     -3.731806      2.345520
  C      -4.511549     -3.754752      3.661941
  Br     -4.270412     -5.419028      4.546034
  C      -4.222063     -2.577574      4.341082
  C      -4.972644      4.360546      4.731558
  N      -5.420254      5.576941      4.619482
  C      -6.755074      5.669906      4.172017
  O      -7.217289      4.900671      3.325340
  C      -7.565369      6.763474      4.776155
  C      -8.909489      6.901174      4.396425
  C      -9.704742      7.885230      4.978193
  C      -9.173017      8.740756      5.946936
  C      -7.832110      8.591011      6.316420
  Br     -7.091115      9.748938      7.642224
  C      -7.019814      7.617393      5.745070
  C      -5.861499      1.897706      6.908901
  N      -6.803833      2.431703      7.657257
  C      -8.112106      2.108138      7.264838
  O      -8.438634      0.982503      6.873170
  C      -9.057853      3.263921      7.362020
  C      -8.648213      4.492697      7.897258
  C      -9.499014      5.589072      7.846066
  C     -10.762100      5.477878      7.262182
  C     -11.165280      4.248959      6.750505
  Br    -12.873519      4.108227      5.927649
  C     -10.334669      3.139113      6.800133
  H      -1.701632     -1.245619      6.118452
  H      -5.039596     -0.349337      1.872848
  H      -5.546424     -2.488810      0.680350
  H      -5.207028     -4.664968      1.828586
  H      -3.890533     -2.612129      5.378365
  H      -5.645833      3.498224      4.602654
  H      -9.315412      6.221066      3.646719
  H     -10.750752      7.990767      4.687792
  H      -9.787695      9.513447      6.408640
  H      -5.975316      7.521770      6.037339
  H      -6.132220      1.215902      6.074472
  H      -7.658569      4.571976      8.342117
  H      -9.182708      6.545887      8.257729
  H     -11.417187      6.343693      7.197873
  H     -10.641637      2.178485      6.389717
  N      -1.822841      2.129051      4.168057
  N      -1.032814      2.044386      3.259206
  H      -0.332404      2.804400      3.167842
74
Coordinates from ORCA-job orca E -13838.222523111901
  N      -1.769628      0.868421      6.552669
  Mo     -3.129921      2.098735      5.500605
  N      -4.577969      2.220812      7.037306
  C      -4.246084      3.149961      8.116541
  C      -2.749548      3.137482      8.313067
  N      -2.043803      3.366377      7.001445
  C      -0.625111      2.885764      7.083191
  C      -0.587713      1.355321      7.226476
  C      -2.114639      4.832405      6.618861
  C      -2.654708      5.007191      5.197755
  N      -3.704723      4.016716      5.008064
  H       0.336855      0.949814      6.785005
  H      -0.614292      1.043809      8.282394
  H      -0.131505      3.195427      6.154487
  H      -0.109158      3.370687      7.925928
  H      -3.049507      6.023756      5.058223
  H      -1.858907      4.836085      4.454141
  H      -2.795304      5.319000      7.328230
  H      -1.120436      5.286165      6.736708
  H      -4.747944      2.856469      9.052733
  H      -4.615603      4.162118      7.876358
  H      -2.441413      2.157355      8.696007
  H      -2.431954      3.901348      9.038310
  C      -2.202454     -0.282740      6.108957
  N      -3.415028     -0.004323      5.556211
  C      -4.109079     -0.113953      4.385576
  O      -4.497168      1.045820      4.014612
  C      -4.415330     -1.353836      3.689850
  C      -4.912459     -1.308547      2.375069
  C      -5.191701     -2.497620      1.712464
  C      -4.988717     -3.728961      2.343378
  C      -4.502538     -3.758299      3.654901
  Br     -4.245146     -5.426635      4.525930
  C      -4.210858     -2.584147      4.337792
  C      -4.986102      4.352642      4.733844
  N      -5.432938      5.571520      4.633910
  C      -6.765222      5.672304      4.184231
  O      -7.231771      4.905236      3.337737
  C      -7.569248      6.773301      4.784290
  C      -8.908465      6.926475      4.394648
  C      -9.697494      7.917434      4.973445
  C      -9.164963      8.763895      5.949856
  C      -7.829275      8.598715      6.329044
  Br     -7.087197      9.743290      7.665785
  C      -7.022645      7.618901      5.759975
  C      -5.865687      1.883613      6.919176
  N      -6.803945      2.416035      7.670492
  C      -8.115745      2.092274      7.288829
  O      -8.448789      0.961926      6.919471
  C      -9.054428      3.254342      7.366031
  C      -8.642709      4.486019      7.893820
  C      -9.488193      5.585870      7.826089
  C     -10.746367      5.475731      7.231096
  C     -11.150993      4.244167      6.725224
  Br    -12.851265      4.104838      5.883458
  C     -10.326928      3.130436      6.793392
  H      -1.668955     -1.244202      6.120774
  H      -5.065867     -0.344097      1.891983
  H      -5.574049     -2.479389      0.691589
  H      -5.212417     -4.659601      1.822325
  H      -3.867603     -2.621104      5.371295
  H      -5.662115      3.493338      4.599814
  H      -9.316125      6.252493      3.640296
  H     -10.739702      8.035153      4.674635
  H      -9.775165      9.541379      6.409418
  H      -5.981631      7.510263      6.059597
  H      -6.134007      1.194282      6.090617
  H      -7.656736      4.566096      8.347175
  H      -9.170317      6.544410      8.233485
  H     -11.397206      6.343579      7.152878
  H     -10.637606      2.168145      6.389106
  N      -1.829992      2.124631      4.168239
  N      -1.030966      2.047424      3.267772
  H      -0.325575      2.804865      3.189525
74
Coordinates from ORCA-job orca E -13838.223097448152
  N      -1.747154      0.876545      6.533950
  Mo     -3.132842      2.092575      5.500291
  N      -4.576546      2.208545      7.042467
  C      -4.246803      3.139749      8.120099
  C      -2.748963      3.136328      8.311554
  N      -2.050003      3.371053      6.998057
  C      -0.626690      2.903445      7.073542
  C      -0.573960      1.373554      7.215016
  C      -2.134406      4.835361      6.614036
  C      -2.670382      5.001514      5.190156
  N      -3.718890      4.008738      5.000139
  H       0.357384      0.978993      6.777540
  H      -0.602713      1.057726      8.269884
  H      -0.140535      3.217258      6.142035
  H      -0.111058      3.393629      7.913595
  H      -3.065448      6.016953      5.043147
  H      -1.870631      4.826518      4.451859
  H      -2.822032      5.317064      7.319954
  H      -1.145112      5.299534      6.732619
  H      -4.744454      2.845150      9.057946
  H      -4.621450      4.149937      7.879924
  H      -2.434049      2.157045      8.691204
  H      -2.433053      3.900882      9.036916
  C      -2.172219     -0.282128      6.100548
  N      -3.389865     -0.020437      5.553213
  C      -4.104288     -0.125350      4.395149
  O      -4.504037      1.033565      4.033232
  C      -4.419234     -1.363081      3.699952
  C      -4.941034     -1.317503      2.394799
  C      -5.226481     -2.506912      1.734858
  C      -5.005929     -3.738164      2.359624
  C      -4.495412     -3.768008      3.662196
  Br     -4.214447     -5.436528      4.524850
  C      -4.196377     -2.593868      4.341653
  C      -4.999598      4.346652      4.732838
  N      -5.445284      5.568116      4.648216
  C      -6.773778      5.680572      4.194431
  O      -7.242670      4.923274      3.340858
  C      -7.571513      6.785327      4.795808
  C      -8.902551      6.961677      4.389591
  C      -9.684883      7.957914      4.968096
  C      -9.154716      8.785078      5.962054
  C      -7.827740      8.595916      6.358419
  Br     -7.090188      9.710783      7.722368
  C      -7.026937      7.612183      5.788362
  C      -5.865895      1.869876      6.923663
  N      -6.803161      2.400704      7.673704
  C      -8.116635      2.078516      7.294537
  O      -8.453911      0.946160      6.937187
  C      -9.049487      3.245266      7.355324
  C      -8.643655      4.473168      7.896178
  C      -9.486277      5.575067      7.820633
  C     -10.733802      5.471202      7.202630
  C     -11.131442      4.243554      6.680905
  Br    -12.816410      4.112412      5.805850
  C     -10.311550      3.127390      6.758302
  H      -1.630031     -1.238760      6.118439
  H      -5.108276     -0.353140      1.916209
  H      -5.627437     -2.489208      0.720867
  H      -5.234786     -4.668609      1.840290
  H      -3.833018     -2.628814      5.368574
  H      -5.677790      3.490016      4.590891
  H      -9.309322      6.301774      3.622627
  H     -10.720748      8.094360      4.655374
  H      -9.760604      9.565522      6.422060
  H      -5.992087      7.483847      6.101009
  H      -6.127477      1.175508      6.097809
  H      -7.666022      4.549969      8.368004
  H      -9.173263      6.530097      8.240080
  H     -11.382492      6.340045      7.118152
  H     -10.619096      2.168933      6.343102
  N      -1.836891      2.128347      4.164690
  N      -1.032672      2.062041      3.269085
  H      -0.316690      2.812188      3.210387
74
Coordinates from ORCA-job orca E -13838.223688976383
  N      -1.721686      0.884301      6.518179
  Mo     -3.131360      2.085395      5.501334
  N      -4.576344      2.195419      7.043953
  C      -4.249760      3.128800      8.120907
  C      -2.751253      3.134244      8.311424
  N      -2.055601      3.374417      6.997914
  C      -0.628023      2.919998      7.071459
  C      -0.560340      1.391081      7.211440
  C      -2.153038      4.836315      6.610651
  C      -2.678326      4.992144      5.181522
  N      -3.726544      3.998765      4.987130
  H       0.379491      1.008011      6.781793
  H      -0.595267      1.070664      8.264826
  H      -0.146537      3.237280      6.138575
  H      -0.115476      3.415770      7.909927
  H      -3.070800      6.006841      5.023376
  H      -1.871378      4.810497      4.452945
  H      -2.851015      5.313376      7.309470
  H      -1.169578      5.311755      6.733618
  H      -4.745797      2.833564      9.059238
  H      -4.628022      4.137706      7.879944
  H      -2.430863      2.155598      8.688462
  H      -2.438623      3.899603      9.037499
  C      -2.137121     -0.282293      6.095028
  N      -3.358482     -0.038365      5.550646
  C      -4.096261     -0.134036      4.408414
  O      -4.508786      1.026690      4.062242
  C      -4.425946     -1.366559      3.711235
  C      -4.986275     -1.315270      2.422453
  C      -5.282098     -2.502284      1.762357
  C      -5.034629     -3.736083      2.371734
  C      -4.486229     -3.771985      3.658812
  Br     -4.168117     -5.444471      4.500250
  C      -4.175601     -2.600679      4.337354
  C      -5.005220      4.342100      4.725505
  N      -5.447853      5.566958      4.657713
  C      -6.770147      5.692978      4.194587
  O      -7.236163      4.949485      3.327309
  C      -7.567141      6.796024      4.800727
  C      -8.892173      6.986417      4.382389
  C      -9.673090      7.981902      4.964100
  C      -9.148429      8.793337      5.973832
  C      -7.828195      8.589703      6.382503
  Br     -7.100003      9.680982      7.769767
  C      -7.027970      7.607510      5.808763
  C      -5.868455      1.856573      6.925112
  N      -6.801910      2.388444      7.674419
  C      -8.119599      2.065372      7.310524
  O      -8.464702      0.928235      6.980779
  C      -9.045574      3.236957      7.349774
  C      -8.643759      4.465523      7.893452
  C      -9.484230      5.568869      7.806194
  C     -10.723251      5.466305      7.170752
  C     -11.115511      4.238057      6.643289
  Br    -12.787858      4.108354      5.741545
  C     -10.299643      3.119804      6.734779
  H      -1.586272     -1.233760      6.122743
  H      -5.174068     -0.348943      1.955424
  H      -5.711983     -2.480823      0.760323
  H      -5.271777     -4.664139      1.852025
  H      -3.780893     -2.637921      5.352682
  H      -5.686862      3.490275      4.571154
  H      -9.295314      6.337966      3.603877
  H     -10.704184      8.129762      4.641243
  H      -9.754192      9.572395      6.436376
  H      -5.997583      7.466564      6.130364
  H      -6.123416      1.155155      6.104568
  H      -7.672668      4.543344      8.379019
  H      -9.174794      6.523667      8.230274
  H     -11.370699      6.335235      7.076439
  H     -10.606133      2.161534      6.317371
  N      -1.836875      2.131512      4.164324
  N      -1.028486      2.075085      3.272990
  H      -0.307136      2.821595      3.228488
74
Coordinates from ORCA-job orca E -13838.224193635540
  N      -1.691825      0.896410      6.502459
  Mo     -3.125635      2.080741      5.501709
  N      -4.570463      2.181817      7.045767
  C      -4.249558      3.118792      8.121116
  C      -2.750530      3.136394      8.310074
  N      -2.059432      3.382073      6.995977
  C      -0.627061      2.942902      7.067040
  C      -0.542940      1.414789      7.207431
  C      -2.173490      4.841024      6.605091
  C      -2.687424      4.985461      5.171070
  N      -3.733147      3.988673      4.971374
  H       0.405253      1.043723      6.785772
  H      -0.583005      1.091419      8.259942
  H      -0.151240      3.263201      6.131905
  H      -0.117876      3.446151      7.903415
  H      -3.079771      5.998542      5.002096
  H      -1.873062      4.799922      4.452010
  H      -2.883988      5.310775      7.296111
  H      -1.197811      5.330710      6.733939
  H      -4.743341      2.823152      9.060178
  H      -4.634819      4.124338      7.877564
  H      -2.422373      2.159669      8.685244
  H      -2.442037      3.904073      9.035576
  C      -2.096333     -0.278336      6.089350
  N      -3.317760     -0.052619      5.541552
  C      -4.082389     -0.143175      4.419354
  O      -4.501804      1.018610      4.081698
  C      -4.432700     -1.373087      3.727676
  C      -5.043319     -1.319044      2.462054
  C      -5.358589     -2.504965      1.808279
  C      -5.080422     -3.739954      2.401659
  C      -4.480963     -3.778919      3.665885
  Br     -4.118806     -5.453556      4.484792
  C      -4.150726     -2.608944      4.337386
  C      -5.009701      4.336263      4.711369
  N      -5.448326      5.564159      4.661316
  C      -6.763559      5.708001      4.188597
  O      -7.224117      4.987615      3.299928
  C      -7.559935      6.803972      4.807221
  C      -8.875448      7.017638      4.371058
  C      -9.654094      8.010125      4.960149
  C      -9.137964      8.793453      5.995829
  C      -7.828282      8.565013      6.423434
  Br     -7.115406      9.612610      7.851171
  C      -7.029203      7.587224      5.841389
  C      -5.865333      1.845054      6.920803
  N      -6.799212      2.381288      7.662188
  C      -8.118376      2.057859      7.303033
  O      -8.467231      0.918822      6.986010
  C      -9.040845      3.231267      7.327641
  C      -8.654842      4.452420      7.898942
  C      -9.498187      5.554360      7.812231
  C     -10.721943      5.458375      7.147112
  C     -11.096457      4.237694      6.588103
  Br    -12.748162      4.116359      5.646418
  C     -10.279451      3.120113      6.680228
  H      -1.538715     -1.225157      6.131904
  H      -5.255241     -0.351846      2.007249
  H      -5.827998     -2.481549      0.823907
  H      -5.332888     -4.666907      1.886892
  H      -3.714067     -2.646899      5.335640
  H      -5.693653      3.488464      4.543447
  H      -9.272153      6.390607      3.572323
  H     -10.677654      8.177301      4.622569
  H      -9.743481      9.568894      6.464570
  H      -6.006226      7.425942      6.176923
  H      -6.110266      1.137558      6.104018
  H      -7.695947      4.526702      8.408830
  H      -9.201999      6.502476      8.260523
  H     -11.372468      6.325333      7.053982
  H     -10.574365      2.168565      6.240047
  N      -1.835500      2.138593      4.161461
  N      -1.027478      2.089649      3.270030
  H      -0.294336      2.826433      3.242574
74
Coordinates from ORCA-job orca E -13838.224663339870
  N      -1.661924      0.908710      6.494893
  Mo     -3.110300      2.077954      5.499171
  N      -4.565127      2.169832      7.034941
  C      -4.253443      3.110976      8.110432
  C      -2.755244      3.140032      8.306803
  N      -2.060871      3.389581      6.995864
  C      -0.624914      2.963811      7.073215
  C      -0.528086      1.436927      7.216095
  C      -2.188147      4.845134      6.599827
  C      -2.682511      4.978877      5.159177
  N      -3.725507      3.979694      4.948953
  H       0.429170      1.075467      6.807219
  H      -0.578524      1.113004      8.267843
  H      -0.148410      3.285572      6.138809
  H      -0.124021      3.474061      7.910177
  H      -3.072819      5.990597      4.978086
  H      -1.857987      4.789570      4.453082
  H      -2.914992      5.307460      7.278684
  H      -1.221122      5.348594      6.740832
  H      -4.750548      2.815214      9.047485
  H      -4.644215      4.113480      7.861976
  H      -2.422118      2.165476      8.683250
  H      -2.454464      3.910934      9.032221
  C      -2.053770     -0.272685      6.089056
  N      -3.270930     -0.062702      5.528589
  C      -4.064310     -0.147806      4.430276
  O      -4.492704      1.017074      4.105582
  C      -4.441485     -1.374105      3.746403
  C      -5.118523     -1.314266      2.515224
  C      -5.459144     -2.497248      1.868568
  C      -5.140098     -3.734968      2.435473
  C      -4.473764     -3.780110      3.665462
  Br     -4.053120     -5.459172      4.447129
  C      -4.118276     -2.613236      4.329180
  C      -4.999087      4.334302      4.687523
  N      -5.432748      5.565017      4.654312
  C      -6.740075      5.726272      4.170159
  O      -7.189235      5.034034      3.253826
  C      -7.543325      6.805595      4.808897
  C      -8.853731      7.030837      4.363390
  C      -9.637015      8.010326      4.967620
  C      -9.131614      8.768078      6.027246
  C      -7.828326      8.526709      6.465004
  Br     -7.134326      9.534862      7.929247
  C      -7.023837      7.562337      5.868121
  C      -5.863451      1.838734      6.900992
  N      -6.796748      2.384631      7.631996
  C      -8.118716      2.058274      7.288376
  O      -8.473185      0.916273      6.993015
  C      -9.039398      3.231468      7.301221
  C      -8.668437      4.447595      7.894484
  C      -9.518052      5.546181      7.812353
  C     -10.731006      5.452311      7.127309
  C     -11.088608      4.236568      6.542964
  Br    -12.726472      4.117825      5.575313
  C     -10.267109      3.121357      6.631883
  H      -1.493284     -1.216261      6.153779
  H      -5.361937     -0.345003      2.080635
  H      -5.980438     -2.468921      0.910864
  H      -5.412170     -4.659576      1.926673
  H      -3.627021     -2.655692      5.301582
  H      -5.685247      3.491917      4.502321
  H      -9.241626      6.423652      3.545419
  H     -10.656393      8.187413      4.622537
  H      -9.742009      9.532852      6.507191
  H      -6.004915      7.390055      6.210602
  H      -6.100381      1.124893      6.090115
  H      -7.718284      4.521292      8.421031
  H      -9.234399      6.489707      8.279808
  H     -11.387797      6.315542      7.038490
  H     -10.550752      2.173935      6.174350
  N      -1.818645      2.146611      4.160314
  N      -1.012595      2.098891      3.267225
  H      -0.275253      2.831977      3.245448
74
Coordinates from ORCA-job orca E -13838.225055600002
  N      -1.640414      0.921157      6.495376
  Mo     -3.094344      2.077219      5.494763
  N      -4.557593      2.160492      7.021880
  C      -4.256381      3.107001      8.096720
  C      -2.759275      3.147949      8.300956
  N      -2.060739      3.399149      6.993016
  C      -0.622262      2.984017      7.077274
  C      -0.517150      1.458200      7.226266
  C      -2.198228      4.851861      6.592836
  C      -2.676492      4.977745      5.148114
  N      -3.714429      3.973896      4.930909
  H       0.445617      1.101353      6.827311
  H      -0.574844      1.138666      8.278845
  H      -0.144127      3.305360      6.143298
  H      -0.128942      3.501185      7.914775
  H      -3.068262      5.987556      4.959272
  H      -1.845058      4.789441      4.450112
  H      -2.939477      5.306446      7.261178
  H      -1.239268      5.366929      6.746320
  H      -4.756876      2.811204      9.031665
  H      -4.654895      4.104820      7.841869
  H      -2.421078      2.176933      8.681448
  H      -2.466522      3.923750      9.024526
  C      -2.021637     -0.264615      6.095652
  N      -3.230113     -0.065738      5.513646
  C      -4.042185     -0.152023      4.433091
  O      -4.466119      1.015055      4.105340
  C      -4.442600     -1.378208      3.762130
  C      -5.174181     -1.316102      2.562713
  C      -5.542122     -2.497838      1.928171
  C      -5.194608     -3.736918      2.475278
  C      -4.471882     -3.784395      3.672562
  Br     -4.010540     -5.465919      4.426404
  C      -4.090238     -2.618653      4.324430
  C      -4.986158      4.331887      4.665064
  N      -5.416318      5.563656      4.642469
  C      -6.719331      5.737560      4.153838
  O      -7.159895      5.070511      3.215683
  C      -7.527544      6.800274      4.812999
  C      -8.832817      7.039555      4.359298
  C      -9.618441      8.007799      4.977869
  C      -9.121554      8.738718      6.060035
  C      -7.824724      8.481208      6.507364
  Br     -7.146987      9.446362      8.007678
  C      -7.017084      7.528963      5.895918
  C      -5.858433      1.837600      6.874049
  N      -6.795181      2.396286      7.588819
  C      -8.116799      2.067879      7.248765
  O      -8.472190      0.926041      6.954897
  C      -9.040053      3.237916      7.264826
  C      -8.687917      4.441831      7.893920
  C      -9.547738      5.534685      7.831595
  C     -10.750957      5.447807      7.129025
  C     -11.087928      4.244540      6.505682
  Br    -12.714454      4.135521      5.517650
  C     -10.257192      3.134099      6.574770
  H      -1.463682     -1.207124      6.185634
  H      -5.440161     -0.345919      2.143636
  H      -6.107739     -2.466650      0.996074
  H      -5.487742     -4.661013      1.976836
  H      -3.553024     -2.664546      5.272073
  H      -5.672148      3.492039      4.468134
  H      -9.213324      6.453491      3.522922
  H     -10.633573      8.197177      4.626112
  H      -9.734967      9.494181      6.550865
  H      -6.002433      7.344053      6.244960
  H      -6.088991      1.121113      6.066030
  H      -7.745713      4.509788      8.435415
  H      -9.279511      6.468317      8.327699
  H     -11.417174      6.305926      7.057378
  H     -10.524655      2.196330      6.088530
  N      -1.803081      2.153039      4.156357
  N      -1.003764      2.104018      3.256848
  H      -0.261257      2.832713      3.237749
74
Coordinates from ORCA-job orca E -13838.225352795685
  N      -1.629308      0.929155      6.502807
  Mo     -3.079243      2.077334      5.488785
  N      -4.553074      2.155719      7.004800
  C      -4.261203      3.106087      8.080199
  C      -2.765645      3.154798      8.294665
  N      -2.059650      3.405840      6.990858
  C      -0.620303      2.996220      7.084693
  C      -0.512487      1.471366      7.239572
  C      -2.200694      4.856957      6.587897
  C      -2.665941      4.978869      5.140207
  N      -3.699843      3.971789      4.917997
  H       0.453128      1.114710      6.848134
  H      -0.576275      1.157551      8.293239
  H      -0.137462      3.316518      6.152825
  H      -0.134457      3.517336      7.924050
  H      -3.058998      5.987351      4.947062
  H      -1.829848      4.792567      4.447353
  H      -2.952509      5.306771      7.247637
  H      -1.246967      5.378228      6.752911
  H      -4.766603      2.809598      9.012186
  H      -4.664629      4.100658      7.820161
  H      -2.425551      2.186756      8.680765
  H      -2.480762      3.934779      9.016909
  C      -2.003372     -0.258349      6.105481
  N      -3.203280     -0.063940      5.503750
  C      -4.027561     -0.152889      4.435788
  O      -4.451953      1.016410      4.108947
  C      -4.443498     -1.379155      3.774558
  C      -5.215306     -1.315141      2.600425
  C      -5.601856     -2.495630      1.974686
  C      -5.232184     -3.735822      2.505107
  C      -4.468508     -3.785141      3.676446
  Br     -3.976360     -5.468530      4.407410
  C      -4.068719     -2.620516      4.319732
  C      -4.970800      4.331671      4.647791
  N      -5.399636      5.563469      4.629107
  C      -6.701893      5.742476      4.140882
  O      -7.138397      5.089554      3.191102
  C      -7.513655      6.792641      4.815563
  C      -8.818571      7.036538      4.362883
  C      -9.606495      7.994309      4.994625
  C      -9.112530      8.709683      6.088605
  C      -7.816770      8.446562      6.535466
  Br     -7.145382      9.387004      8.054393
  C      -7.006635      7.504851      5.911130
  C      -5.854940      1.840243      6.845097
  N      -6.795230      2.409053      7.547309
  C      -8.115752      2.078110      7.209724
  O      -8.470487      0.936812      6.914211
  C      -9.043094      3.244373      7.233952
  C      -8.701651      4.439481      7.885794
  C      -9.569583      5.527336      7.841864
  C     -10.769962      5.444633      7.134153
  C     -11.095351      4.250367      6.486514
  Br    -12.719036      4.148040      5.493184
  C     -10.256938      3.144150      6.537288
  H      -1.451269     -1.201647      6.216348
  H      -5.498333     -0.344126      2.194295
  H      -6.199608     -2.461886      1.063031
  H      -5.539417     -4.659443      2.014426
  H      -3.498032     -2.670212      5.247381
  H      -5.655813      3.492722      4.444623
  H      -9.196258      6.462602      3.516933
  H     -10.621264      8.187708      4.643900
  H      -9.728078      9.457017      6.589156
  H      -5.992528      7.315619      6.259590
  H      -6.083270      1.124262      6.037755
  H      -7.761406      4.503461      8.431257
  H      -9.309703      6.454301      8.354956
  H     -11.443265      6.298763      7.077680
  H     -10.514550      2.212810      6.033367
  N      -1.785800      2.156585      4.152421
  N      -0.993355      2.107305      3.246363
  H      -0.254234      2.839153      3.221450
74
Coordinates from ORCA-job orca E -13838.225590415608
  N      -1.625640      0.934493      6.510925
  Mo     -3.068777      2.076827      5.483669
  N      -4.551063      2.151503      6.989725
  C      -4.266533      3.103859      8.066729
  C      -2.772382      3.158863      8.289574
  N      -2.059973      3.410398      6.989394
  C      -0.620365      3.004088      7.090963
  C      -0.511964      1.479799      7.250395
  C      -2.202354      4.861110      6.585849
  C      -2.658356      4.981295      5.135910
  N      -3.688823      3.971264      4.911380
  H       0.454522      1.121663      6.863265
  H      -0.579555      1.171301      8.305133
  H      -0.133287      3.323778      6.161114
  H      -0.140428      3.527541      7.932261
  H      -3.053370      5.988562      4.940568
  H      -1.819576      4.797631      4.445700
  H      -2.962378      5.306954      7.238855
  H      -1.252548      5.386025      6.761494
  H      -4.775587      2.805252      8.995985
  H      -4.674681      4.095732      7.803601
  H      -2.430662      2.193438      8.680529
  H      -2.494331      3.942186      9.010959
  C      -1.995465     -0.254467      6.115319
  N      -3.186189     -0.061438      5.494952
  C      -4.015609     -0.155183      4.433524
  O      -4.436275      1.014969      4.101090
  C      -4.439456     -1.382973      3.780242
  C      -5.236410     -1.319896      2.622839
  C      -5.634134     -2.500650      2.004598
  C      -5.249830     -3.740620      2.525383
  C      -4.460158     -3.788806      3.679151
  Br     -3.947220     -5.472119      4.396723
  C      -4.049659     -2.623763      4.315361
  C      -4.959891      4.329857      4.638374
  N      -5.389818      5.560784      4.619377
  C      -6.694586      5.738175      4.137153
  O      -7.133696      5.087623      3.187030
  C      -7.505227      6.784543      4.819529
  C      -8.810281      7.032871      4.369194
  C      -9.596530      7.987483      5.007887
  C      -9.101060      8.694786      6.106680
  C      -7.805737      8.426435      6.551773
  Br     -7.133352      9.354060      8.078582
  C      -6.996971      7.488227      5.920257
  C      -5.853594      1.844559      6.818437
  N      -6.796827      2.421618      7.510397
  C      -8.115988      2.089792      7.172690
  O      -8.469858      0.949941      6.871284
  C      -9.047073      3.252673      7.208813
  C      -8.710687      4.440128      7.877679
  C      -9.584953      5.523915      7.853187
  C     -10.786856      5.444993      7.147639
  C     -11.106506      4.258716      6.481796
  Br    -12.732986      4.163029      5.492382
  C     -10.261833      3.156055      6.513054
  H      -1.451255     -1.199576      6.244592
  H      -5.530653     -0.349115      2.224160
  H      -6.252220     -2.466611      1.106734
  H      -5.565219     -4.664994      2.041283
  H      -3.456926     -2.675051      5.228895
  H      -5.643056      3.489972      4.434210
  H      -9.189011      6.465132      3.519492
  H     -10.611209      8.184907      4.658816
  H      -9.715423      9.439755      6.612383
  H      -5.982875      7.295354      6.267023
  H      -6.082440      1.132810      6.008839
  H      -7.768814      4.500008      8.420886
  H      -9.328979      6.445317      8.378331
  H     -11.465912      6.295813      7.107342
  H     -10.513902      2.230195      5.996213
  N      -1.774663      2.159376      4.148064
  N      -0.989646      2.113233      3.235025
  H      -0.254871      2.849198      3.204964
74
Coordinates from ORCA-job orca E -13838.225772250064
  N      -1.622246      0.938956      6.520170
  Mo     -3.058621      2.075677      5.478706
  N      -4.547464      2.148405      6.977237
  C      -4.269858      3.103167      8.054876
  C      -2.777096      3.164080      8.284484
  N      -2.059554      3.415113      6.987115
  C      -0.619688      3.011721      7.095576
  C      -0.510468      1.487966      7.260228
  C      -2.203404      4.865291      6.582236
  C      -2.653803      4.982957      5.130528
  N      -3.681180      3.969678      4.905946
  H       0.456302      1.128080      6.875963
  H      -0.580149      1.184963      8.316254
  H      -0.129056      3.330287      6.167253
  H      -0.144570      3.537678      7.938061
  H      -3.051442      5.988807      4.933290
  H      -1.813424      4.801519      4.441761
  H      -2.969505      5.308510      7.229970
  H      -1.256672      5.393071      6.765444
  H      -4.781447      2.802864      8.982184
  H      -4.682362      4.092340      7.788692
  H      -2.433501      2.201540      8.680755
  H      -2.505465      3.950886      9.004618
  C      -1.989188     -0.251845      6.126359
  N      -3.170708     -0.058163      5.489868
  C      -4.006429     -0.156163      4.435614
  O      -4.426216      1.015814      4.102643
  C      -4.437937     -1.384318      3.788722
  C      -5.257362     -1.321305      2.646814
  C      -5.664696     -2.501890      2.034689
  C      -5.267330     -3.741919      2.545835
  C      -4.454791     -3.789822      3.683625
  Br     -3.923288     -5.473317      4.387935
  C      -4.034715     -2.624869      4.313935
  C      -4.953217      4.325427      4.631655
  N      -5.385081      5.555189      4.611087
  C      -6.693947      5.729514      4.138334
  O      -7.139738      5.077034      3.192662
  C      -7.499732      6.775943      4.826610
  C      -8.805128      7.030703      4.380863
  C      -9.586475      7.985028      5.026071
  C      -9.085884      8.685262      6.127214
  C      -7.790518      8.410073      6.568015
  Br     -7.111168      9.327217      8.098444
  C      -6.986431      7.472511      5.929614
  C      -5.849528      1.848387      6.794658
  N      -6.797463      2.431405      7.477106
  C      -8.113886      2.098208      7.133262
  O      -8.464240      0.960215      6.820277
  C      -9.050063      3.257093      7.180993
  C      -8.719602      4.437142      7.865887
  C      -9.599703      5.516519      7.857481
  C     -10.801816      5.440839      7.152005
  C     -11.115073      4.262468      6.469412
  Br    -12.741918      4.172907      5.480147
  C     -10.264510      3.163816      6.484447
  H      -1.453606     -1.199089      6.272193
  H      -5.561531     -0.350518      2.255504
  H      -6.300638     -2.467202      1.149405
  H      -5.589775     -4.666617      2.067021
  H      -3.422322     -2.678096      5.214209
  H      -5.634323      3.483594      4.429918
  H      -9.188092      6.468117      3.529621
  H     -10.601287      8.187756      4.680463
  H      -9.696315      9.429982      6.637994
  H      -5.972182      7.274736      6.273111
  H      -6.078137      1.141310      5.981863
  H      -7.777117      4.493241      8.408298
  H      -9.348507      6.432331      8.394187
  H     -11.485879      6.288280      7.125220
  H     -10.510570      2.243368      5.955365
  N      -1.764157      2.161718      4.143418
  N      -0.986002      2.120983      3.223972
  H      -0.257007      2.862051      3.188215
74
Coordinates from ORCA-job orca E -13838.225812289973
  N      -1.628030      0.934097      6.533569
  Mo     -3.054954      2.071815      5.480524
  N      -4.546488      2.138722      6.975616
  C      -4.274971      3.093365      8.055677
  C      -2.783198      3.158685      8.290436
  N      -2.062362      3.411483      6.995598
  C      -0.623199      3.007446      7.108378
  C      -0.515347      1.482970      7.273111
  C      -2.205803      4.862966      6.593896
  C      -2.658176      4.983701      5.141582
  N      -3.682867      3.968225      4.916662
  H       0.450076      1.121101      6.887740
  H      -0.585009      1.181305      8.329410
  H      -0.128981      3.326896      6.182251
  H      -0.150910      3.532044      7.953255
  H      -3.059151      5.988686      4.947198
  H      -1.818372      4.806444      4.451327
  H      -2.973034      5.304801      7.241182
  H      -1.259472      5.389782      6.780833
  H      -4.788365      2.789715      8.980729
  H      -4.690759      4.080989      7.788396
  H      -2.437732      2.198033      8.689556
  H      -2.517076      3.947169      9.011291
  C      -1.995656     -0.257700      6.136280
  N      -3.167972     -0.055849      5.488826
  C      -4.003434     -0.157703      4.435452
  O      -4.423147      1.016115      4.104284
  C      -4.428874     -1.382816      3.782255
  C      -5.257273     -1.316952      2.647289
  C      -5.659723     -2.495439      2.028668
  C      -5.248547     -3.736068      2.526453
  C      -4.426937     -3.786668      3.657285
  Br     -3.876109     -5.471438      4.342634
  C      -4.011296     -2.623930      4.294197
  C      -4.955155      4.315827      4.639267
  N      -5.391386      5.543462      4.609017
  C      -6.701745      5.710047      4.138534
  O      -7.153018      5.045285      3.203422
  C      -7.491044      6.789396      4.796499
  C      -8.779298      7.075746      4.322257
  C      -9.544481      8.061308      4.939632
  C      -9.046210      8.760115      6.043268
  C      -7.768889      8.453074      6.513391
  Br     -7.093258      9.368409      8.048022
  C      -6.979252      7.486095      5.900754
  C      -5.847784      1.844197      6.782209
  N      -6.799531      2.423413      7.464090
  C      -8.113702      2.088143      7.115778
  O      -8.457842      0.954248      6.780211
  C      -9.060889      3.236627      7.198127
  C      -8.725559      4.413760      7.886054
  C      -9.619385      5.481734      7.915368
  C     -10.841915      5.396855      7.247066
  C     -11.159652      4.222079      6.560283
  Br    -12.816239      4.120939      5.622002
  C     -10.293505      3.135492      6.535976
  H      -1.471805     -1.209155      6.291274
  H      -5.571921     -0.345695      2.266303
  H      -6.302449     -2.458348      1.148746
  H      -5.566815     -4.659321      2.042656
  H      -3.389668     -2.680729      5.187378
  H      -5.631509      3.470770      4.440614
  H      -9.162432      6.513383      3.470803
  H     -10.545409      8.289298      4.570615
  H      -9.644496      9.528035      6.533413
  H      -5.978118      7.264083      6.266617
  H      -6.076761      1.146301      5.964709
  H      -7.767520      4.474871      8.399873
  H      -9.363803      6.396293      8.451893
  H     -11.538491      6.234703      7.252530
  H     -10.542680      2.216892      6.005362
  N      -1.758339      2.165341      4.147270
  N      -0.989860      2.123720      3.219151
  H      -0.274931      2.875915      3.161338
74
Coordinates from ORCA-job orca E -13838.225827569289
  N      -1.640447      0.937145      6.555923
  Mo     -3.050881      2.072160      5.479505
  N      -4.543702      2.153912      6.970401
  C      -4.276821      3.122799      8.039845
  C      -2.785738      3.190189      8.281125
  N      -2.059109      3.424652      6.986758
  C      -0.623255      3.012808      7.109426
  C      -0.524849      1.488207      7.290631
  C      -2.194392      4.873692      6.571160
  C      -2.653459      4.983825      5.117310
  N      -3.680197      3.967945      4.906359
  H       0.437358      1.115469      6.908397
  H      -0.596973      1.199230      8.350170
  H      -0.122725      3.320280      6.182439
  H      -0.151656      3.542700      7.951526
  H      -3.054837      5.987284      4.916579
  H      -1.817321      4.800265      4.424789
  H      -2.958964      5.326194      7.214001
  H      -1.245284      5.396094      6.754265
  H      -4.794725      2.830746      8.965700
  H      -4.692233      4.106082      7.755738
  H      -2.442614      2.235826      8.696711
  H      -2.523198      3.989232      8.992478
  C      -2.015180     -0.259293      6.165720
  N      -3.173778     -0.046663      5.503557
  C      -4.007315     -0.159386      4.450833
  O      -4.415381      1.015992      4.107700
  C      -4.429546     -1.383022      3.798163
  C      -5.267894     -1.318388      2.671292
  C      -5.668815     -2.496954      2.052552
  C      -5.245749     -3.736130      2.542116
  C      -4.413445     -3.785349      3.664453
  Br     -3.845287     -5.468910      4.336690
  C      -3.999208     -2.622677      4.302064
  C      -4.954189      4.306000      4.640396
  N      -5.396054      5.531204      4.608274
  C      -6.722559      5.686538      4.185519
  O      -7.220470      4.990588      3.297051
  C      -7.488411      6.766148      4.873753
  C      -8.795817      7.048792      4.454796
  C      -9.538987      8.027782      5.109010
  C      -8.999415      8.723325      6.196140
  C      -7.702530      8.421240      6.610641
  Br     -6.963623      9.338219      8.117684
  C      -6.934565      7.461445      5.959496
  C      -5.845262      1.868196      6.764267
  N      -6.802541      2.458742      7.429132
  C      -8.113893      2.108600      7.086584
  O      -8.452635      0.964718      6.778146
  C      -9.066353      3.255890      7.119280
  C      -8.720553      4.478816      7.717066
  C      -9.621854      5.541839      7.701052
  C     -10.864605      5.404022      7.080702
  C     -11.193323      4.183239      6.484451
  Br    -12.882012      4.006412      5.615481
  C     -10.317202      3.103794      6.502986
  H      -1.513477     -1.217426      6.342170
  H      -5.591640     -0.348258      2.296647
  H      -6.319521     -2.460609      1.179064
  H      -5.562341     -4.659654      2.058221
  H      -3.366102     -2.679679      5.186262
  H      -5.631183      3.457643      4.468607
  H      -9.212594      6.488155      3.617962
  H     -10.554590      8.253718      4.781483
  H      -9.579697      9.486254      6.714626
  H      -5.917992      7.243017      6.281808
  H      -6.073695      1.168746      5.953253
  H      -7.746681      4.578091      8.193769
  H      -9.357822      6.493326      8.163726
  H     -11.569729      6.234937      7.056137
  H     -10.574772      2.149091      6.045500
  N      -1.753301      2.155918      4.146022
  N      -1.003022      2.093121      3.203270
  H      -0.307264      2.856707      3.096800
74
Coordinates from ORCA-job orca E -13838.226032425831
  N      -1.634176      0.934596      6.546196
  Mo     -3.049786      2.073684      5.479642
  N      -4.545906      2.145761      6.969418
  C      -4.278233      3.105527      8.046232
  C      -2.786762      3.171279      8.287007
  N      -2.059733      3.416941      6.994341
  C      -0.622814      3.007344      7.114238
  C      -0.521378      1.482734      7.286396
  C      -2.196957      4.867512      6.587015
  C      -2.649537      4.985589      5.133687
  N      -3.675745      3.971798      4.911523
  H       0.443186      1.115344      6.904304
  H      -0.594596      1.186147      8.343995
  H      -0.123344      3.320405      6.188682
  H      -0.151690      3.533572      7.958919
  H      -3.048608      5.990805      4.936602
  H      -1.809865      4.804591      4.444417
  H      -2.962965      5.315223      7.231658
  H      -1.248636      5.390756      6.773003
  H      -4.796051      2.806611      8.970244
  H      -4.692566      4.091620      7.771264
  H      -2.443588      2.212790      8.693054
  H      -2.523723      3.963321      9.005180
  C      -2.006279     -0.258913      6.153066
  N      -3.168154     -0.049535      5.491718
  C      -3.999530     -0.157181      4.435919
  O      -4.413695      1.016909      4.097023
  C      -4.426325     -1.382050      3.785405
  C      -5.262266     -1.317229      2.656255
  C      -5.666668     -2.496130      2.039714
  C      -5.249821     -3.736001      2.533874
  C      -4.420545     -3.785756      3.658925
  Br     -3.861950     -5.469995      4.338352
  C      -4.003116     -2.622727      4.294090
  C      -4.947050      4.316600      4.634689
  N      -5.383681      5.544663      4.600535
  C      -6.698311      5.708920      4.144425
  O      -7.175502      5.016474      3.242669
  C      -7.481696      6.784671      4.816881
  C      -8.781203      7.062444      4.369836
  C      -9.541923      8.038713      5.007369
  C      -9.027349      8.737413      6.103815
  C      -7.737831      8.440343      6.545480
  Br     -7.035907      9.359071      8.067321
  C      -6.953154      7.482200      5.912837
  C      -5.847738      1.857624      6.765594
  N      -6.802199      2.441461      7.438747
  C      -8.115177      2.102642      7.090537
  O      -8.456279      0.965423      6.761812
  C      -9.067861      3.247266      7.164864
  C      -8.727634      4.442905      7.817669
  C      -9.628746      5.505284      7.839320
  C     -10.863922      5.396153      7.198479
  C     -11.187261      4.202224      6.547617
  Br    -12.864564      4.064463      5.650808
  C     -10.313128      3.121813      6.531067
  H      -1.495677     -1.214907      6.322148
  H      -5.581498     -0.346491      2.278162
  H      -6.315524     -2.459779      1.164315
  H      -5.569595     -4.659605      2.051644
  H      -3.374303     -2.679129      5.182104
  H      -5.625006      3.471134      4.444246
  H      -9.177686      6.499744      3.524747
  H     -10.551605      8.260420      4.658846
  H      -9.621601      9.498552      6.609170
  H      -5.942640      7.267450      6.256511
  H      -6.074410      1.158305      5.949259
  H      -7.759486      4.522173      8.309613
  H      -9.369585      6.434511      8.348002
  H     -11.567358      6.228452      7.199826
  H     -10.566066      2.189004      6.027992
  N      -1.753443      2.160955      4.145443
  N      -0.992625      2.112343      3.210979
  H      -0.281853      2.867362      3.136873
74
Coordinates from ORCA-job orca E -13838.225991346273
  N      -1.625030      0.938012      6.533289
  Mo     -3.053559      2.073996      5.480004
  N      -4.542594      2.137451      6.977833
  C      -4.272396      3.096729      8.054002
  C      -2.779669      3.166526      8.286815
  N      -2.059700      3.417326      6.990898
  C      -0.620580      3.012792      7.102319
  C      -0.512083      1.488701      7.270838
  C      -2.203704      4.867534      6.585978
  C      -2.663993      4.986640      5.136132
  N      -3.688695      3.970890      4.917036
  H       0.453081      1.127133      6.884445
  H      -0.579669      1.188588      8.327924
  H      -0.127469      3.328783      6.174400
  H      -0.146610      3.539586      7.945077
  H      -3.066229      5.991424      4.943086
  H      -1.827114      4.808598      4.442482
  H      -2.966442      5.312406      7.236532
  H      -1.255484      5.393544      6.765172
  H      -4.784692      2.795599      8.980499
  H      -4.690315      4.082263      7.782727
  H      -2.431711      2.207707      8.688001
  H      -2.514956      3.957190      9.005500
  C      -1.993918     -0.255523      6.141604
  N      -3.162745     -0.051754      5.488943
  C      -4.001179     -0.160018      4.438616
  O      -4.425489      1.011888      4.106595
  C      -4.430987     -1.386729      3.791758
  C      -5.276758     -1.324225      2.669651
  C      -5.684004     -2.504405      2.056976
  C      -5.260195     -3.743339      2.547974
  C      -4.421214     -3.791053      3.666128
  Br     -3.853538     -5.473995      4.341586
  C      -4.001008     -2.626711      4.297188
  C      -4.963421      4.314883      4.653764
  N      -5.404737      5.542183      4.635991
  C      -6.724714      5.704686      4.195646
  O      -7.195035      5.045907      3.265787
  C      -7.493900      6.796124      4.858454
  C      -8.787954      7.089826      4.405235
  C      -9.537528      8.079197      5.035523
  C      -9.016661      8.776681      6.129387
  C      -7.732385      8.464390      6.576454
  Br     -7.023201      9.381006      8.095416
  C      -6.959096      7.491989      5.951981
  C      -5.844518      1.842057      6.782000
  N      -6.797423      2.424590      7.456962
  C      -8.111369      2.079710      7.117987
  O      -8.452002      0.935849      6.813104
  C      -9.060689      3.228441      7.154417
  C      -8.719319      4.442588      7.771093
  C      -9.615073      5.509253      7.751728
  C     -10.845913      5.385633      7.105298
  C     -11.170740      4.172808      6.491057
  Br    -12.841035      4.014128      5.585028
  C     -10.302128      3.088443      6.515692
  H      -1.475048     -1.208632      6.304885
  H      -5.601632     -0.354172      2.294095
  H      -6.340684     -2.469967      1.187115
  H      -5.582364     -4.667790      2.068649
  H      -3.365488     -2.680822      5.180896
  H      -5.642349      3.469003      4.464431
  H      -9.189296      6.528192      3.561819
  H     -10.543245      8.312628      4.682916
  H      -9.602363      9.548316      6.628915
  H      -5.952577      7.264955      6.299761
  H      -6.069694      1.136581      5.968364
  H      -7.754315      4.534301      8.267113
  H      -9.354760      6.452859      8.232784
  H     -11.544585      6.221133      7.073243
  H     -10.555756      2.142178      6.038587
  N      -1.766732      2.165625      4.137118
  N      -1.008163      2.122741      3.200997
  H      -0.291354      2.873549      3.135907
74
Coordinates from ORCA-job orca E -13838.226133220751
  N      -1.631263      0.935755      6.540507
  Mo     -3.053036      2.075146      5.481264
  N      -4.544502      2.143038      6.976243
  C      -4.276145      3.104934      8.050417
  C      -2.784007      3.171845      8.287651
  N      -2.059564      3.417921      6.993459
  C      -0.622233      3.008665      7.109927
  C      -0.518769      1.484225      7.280594
  C      -2.197623      4.868122      6.585871
  C      -2.656923      4.986743      5.134907
  N      -3.684140      3.973629      4.916162
  H       0.446298      1.119514      6.896965
  H      -0.589995      1.185255      8.337736
  H      -0.125174      3.321843      6.183127
  H      -0.149093      3.534966      7.953457
  H      -3.056208      5.992359      4.940247
  H      -1.819806      4.805382      4.442507
  H      -2.958913      5.317392      7.235077
  H      -1.247386      5.390477      6.764676
  H      -4.791944      2.807526      8.976098
  H      -4.690830      4.090693      7.774716
  H      -2.439508      2.213212      8.692266
  H      -2.519867      3.963628      9.005521
  C      -2.003072     -0.257704      6.148520
  N      -3.168626     -0.048740      5.492956
  C      -4.003627     -0.157457      4.440002
  O      -4.422046      1.015650      4.105060
  C      -4.430316     -1.382684      3.789277
  C      -5.270135     -1.318404      2.663037
  C      -5.674445     -2.497588      2.046712
  C      -5.253400     -3.737127      2.538084
  C      -4.420124     -3.786624      3.660314
  Br     -3.856015     -5.470534      4.335796
  C      -4.002865     -2.623353      4.295066
  C      -4.957426      4.318697      4.651547
  N      -5.395204      5.547307      4.627475
  C      -6.715004      5.711953      4.188223
  O      -7.202676      5.024976      3.287862
  C      -7.483509      6.800779      4.857155
  C      -8.786609      7.081707      4.422758
  C      -9.533435      8.069934      5.058270
  C      -9.000948      8.778392      6.139622
  C      -7.707498      8.478809      6.568211
  Br     -6.980106      9.412512      8.068601
  C      -6.936966      7.507919      5.937792
  C      -5.846091      1.847955      6.776852
  N      -6.801084      2.430930      7.448282
  C      -8.113967      2.081426      7.109798
  O      -8.452669      0.933271      6.818567
  C      -9.068695      3.225624      7.147674
  C      -8.722799      4.450499      7.740169
  C      -9.625196      5.511689      7.722683
  C     -10.868041      5.371426      7.103293
  C     -11.197568      4.147908      6.513158
  Br    -12.885576      3.965463      5.644877
  C     -10.321472      3.069439      6.535434
  H      -1.489554     -1.212915      6.314422
  H      -5.592773     -0.347880      2.287154
  H      -6.326513     -2.461926      1.173594
  H      -5.573188     -4.660702      2.055689
  H      -3.371445     -2.678614      5.181414
  H      -5.638303      3.474328      4.465105
  H      -9.196971      6.511910      3.589168
  H     -10.545979      8.293938      4.719532
  H      -9.584342      9.549010      6.643303
  H      -5.923213      7.291099      6.270550
  H      -6.068917      1.140914      5.965190
  H      -7.748805      4.554781      8.215731
  H      -9.361268      6.463784      8.184425
  H     -11.572545      6.202183      7.073651
  H     -10.579256      2.114610      6.078076
  N      -1.762646      2.162556      4.141432
  N      -1.006202      2.110569      3.203942
  H      -0.290137      2.860638      3.128709
74
Coordinates from ORCA-job orca E -13838.226137740954
  N      -1.630465      0.934823      6.542359
  Mo     -3.051978      2.075016      5.483354
  N      -4.541767      2.137008      6.980048
  C      -4.274563      3.098762      8.054705
  C      -2.782590      3.167861      8.291556
  N      -2.059002      3.416466      6.997462
  C      -0.621539      3.007651      7.113133
  C      -0.517707      1.482993      7.282528
  C      -2.198127      4.867387      6.592439
  C      -2.660265      4.988114      5.142179
  N      -3.687228      3.974602      4.923596
  H       0.447071      1.118790      6.897803
  H      -0.588113      1.183313      8.339462
  H      -0.124802      3.321764      6.186477
  H      -0.148412      3.533255      7.957084
  H      -3.060570      5.993756      4.949913
  H      -1.824253      4.808494      4.448084
  H      -2.958446      5.315562      7.243560
  H      -1.247701      5.389560      6.770601
  H      -4.789530      2.799820      8.980341
  H      -4.691014      4.083990      7.779608
  H      -2.436373      2.209492      8.695337
  H      -2.519635      3.959498      9.010116
  C      -2.003071     -0.258885      6.150144
  N      -3.165364     -0.046885      5.490414
  C      -4.002888     -0.156131      4.440048
  O      -4.419192      1.018210      4.104737
  C      -4.430375     -1.380223      3.788321
  C      -5.276194     -1.314204      2.666712
  C      -5.681969     -2.492302      2.049409
  C      -5.256284     -3.732451      2.535120
  C      -4.416829     -3.783659      3.652633
  Br     -3.846182     -5.468539      4.320129
  C      -3.998118     -2.621507      4.288362
  C      -4.960783      4.318336      4.660206
  N      -5.398580      5.546991      4.634085
  C      -6.717809      5.711192      4.193343
  O      -7.210855      5.013896      3.303662
  C      -7.482593      6.808048      4.853958
  C      -8.782909      7.093572      4.414612
  C      -9.525752      8.089894      5.042248
  C      -8.992401      8.801483      6.121267
  C      -7.701626      8.497458      6.554836
  Br     -6.971966      9.437407      8.050521
  C      -6.934679      7.519050      5.931517
  C      -5.843381      1.842363      6.779671
  N      -6.798491      2.423724      7.452431
  C      -8.111587      2.072156      7.118163
  O      -8.444785      0.926388      6.811214
  C      -9.067704      3.215287      7.151121
  C      -8.722048      4.443932      7.735857
  C      -9.627069      5.502886      7.717323
  C     -10.872537      5.356659      7.104710
  C     -11.201911      4.129395      6.522172
  Br    -12.894595      3.937840      5.664808
  C     -10.322721      3.053344      6.545000
  H      -1.493494     -1.215353      6.319392
  H      -5.602243     -0.343201      2.295134
  H      -6.338744     -2.455225      1.179971
  H      -5.577071     -4.655211      2.051966
  H      -3.361205     -2.678464      5.170546
  H      -5.641154      3.474059      4.473001
  H      -9.194439      6.521020      3.583465
  H     -10.535991      8.317715      4.699303
  H      -9.572764      9.578275      6.618876
  H      -5.922737      7.299067      6.267539
  H      -6.066231      1.137312      5.967238
  H      -7.746150      4.552611      8.206531
  H      -9.363344      6.458043      8.172717
  H     -11.579326      6.185597      7.074811
  H     -10.580282      2.095454      6.094017
  N      -1.764655      2.165729      4.140704
  N      -1.017311      2.112219      3.195893
  H      -0.302501      2.862256      3.112004
74
Coordinates from ORCA-job orca E -13838.226175627959
  N      -1.631177      0.933921      6.543321
  Mo     -3.051306      2.075812      5.483566
  N      -4.542440      2.134751      6.979181
  C      -4.277288      3.097112      8.053576
  C      -2.785707      3.166150      8.292864
  N      -2.059903      3.415510      7.000133
  C      -0.622840      3.005851      7.117939
  C      -0.519881      1.481068      7.286452
  C      -2.197546      4.866818      6.595913
  C      -2.660148      4.989112      5.145784
  N      -3.687685      3.976412      4.925988
  H       0.445687      1.117241      6.903287
  H      -0.592304      1.180179      8.342915
  H      -0.124514      3.320035      6.192151
  H      -0.150716      3.530791      7.962872
  H      -3.059819      5.995214      4.954637
  H      -1.824117      4.809560      4.451717
  H      -2.956517      5.315842      7.248038
  H      -1.246184      5.387628      6.773048
  H      -4.793882      2.798786      8.978520
  H      -4.692779      4.082411      7.777305
  H      -2.440206      2.207477      8.696568
  H      -2.523978      3.957302      9.012385
  C      -2.004470     -0.259594      6.150838
  N      -3.164741     -0.045396      5.488288
  C      -4.001887     -0.155257      4.437680
  O      -4.419643      1.018826      4.103039
  C      -4.428385     -1.379432      3.785442
  C      -5.275172     -1.313612      2.664584
  C      -5.679913     -2.491775      2.046692
  C      -5.252236     -3.731734      2.531101
  C      -4.411803     -3.782796      3.647932
  Br     -3.838306     -5.467471      4.313444
  C      -3.994182     -2.620590      4.284203
  C      -4.961240      4.320564      4.664583
  N      -5.399102      5.549542      4.641448
  C      -6.718827      5.713687      4.202627
  O      -7.215148      5.015044      3.315707
  C      -7.479379      6.816706      4.858057
  C      -8.778894      7.104636      4.418095
  C      -9.518389      8.105740      5.042118
  C      -8.982389      8.820007      6.118059
  C      -7.691978      8.514195      6.551770
  Br     -6.957414      9.460100      8.041271
  C      -6.928390      7.530932      5.931907
  C      -5.843576      1.838285      6.777398
  N      -6.799933      2.419573      7.447887
  C      -8.112749      2.066029      7.114943
  O      -8.447113      0.915173      6.828683
  C      -9.071127      3.207038      7.147986
  C      -8.717514      4.445604      7.706303
  C      -9.624397      5.502857      7.685775
  C     -10.880399      5.344611      7.098228
  C     -11.218206      4.107112      6.542695
  Br    -12.926185      3.897859      5.720464
  C     -10.336534      3.033144      6.567216
  H      -1.496618     -1.216699      6.321548
  H      -5.602693     -0.342738      2.293964
  H      -6.337402     -2.454967      1.177779
  H      -5.572223     -4.654473      2.047363
  H      -3.356360     -2.677193      5.165758
  H      -5.642579      3.477037      4.477394
  H      -9.192811      6.529719      3.589779
  H     -10.528065      8.335344      4.698677
  H      -9.560089      9.600651      6.612718
  H      -5.916753      7.309399      6.267790
  H      -6.063705      1.131798      5.965469
  H      -7.733588      4.563958      8.157603
  H      -9.354198      6.465958      8.120172
  H     -11.588965      6.171997      7.066975
  H     -10.600423      2.067715      6.136415
  N      -1.764563      2.166360      4.140400
  N      -1.020998      2.109725      3.192825
  H      -0.302994      2.856423      3.106358
74
Coordinates from ORCA-job orca E -13838.226203146171
  N      -1.629504      0.933556      6.538717
  Mo     -3.053123      2.078720      5.485407
  N      -4.543184      2.131871      6.982962
  C      -4.278714      3.095802      8.055581
  C      -2.786877      3.163928      8.295484
  N      -2.059847      3.414405      7.003428
  C      -0.622999      3.003472      7.121082
  C      -0.520295      1.478565      7.286120
  C      -2.195373      4.866207      6.600651
  C      -2.661303      4.991169      5.152156
  N      -3.691290      3.981019      4.932573
  H       0.446635      1.116773      6.904191
  H      -0.594626      1.173857      8.341428
  H      -0.124468      3.318666      6.195733
  H      -0.150568      3.526843      7.966822
  H      -3.058993      5.998528      4.963401
  H      -1.826748      4.810392      4.456600
  H      -2.949942      5.317140      7.256555
  H      -1.241666      5.384411      6.772920
  H      -4.796069      2.799457      8.980791
  H      -4.692426      4.081489      7.778083
  H      -2.442403      2.204225      8.697644
  H      -2.524848      3.953685      9.016269
  C      -2.003797     -0.258931      6.146202
  N      -3.165548     -0.043122      5.485938
  C      -4.005211     -0.152155      4.437218
  O      -4.428628      1.021099      4.108520
  C      -4.431991     -1.376345      3.784294
  C      -5.280600     -1.310118      2.664869
  C      -5.684908     -2.488085      2.046107
  C      -5.255088     -3.728158      2.528344
  C      -4.412949     -3.779775      3.643971
  Br     -3.836434     -5.464601      4.306415
  C      -3.995811     -2.617784      4.280904
  C      -4.964741      4.328930      4.677167
  N      -5.399688      5.559699      4.659793
  C      -6.720077      5.727466      4.224947
  O      -7.224995      5.024729      3.346089
  C      -7.471921      6.840764      4.873041
  C      -8.775282      7.125155      4.442272
  C      -9.507473      8.134753      5.061181
  C      -8.959453      8.862629      6.121719
  C      -7.664397      8.561549      6.545378
  Br     -6.912061      9.528803      8.011713
  C      -6.908849      7.568495      5.931314
  C      -5.843404      1.826417      6.785821
  N      -6.800637      2.404762      7.456144
  C      -8.113433      2.041960      7.132871
  O      -8.443618      0.883108      6.875420
  C      -9.075757      3.179506      7.145526
  C      -8.717336      4.437127      7.655739
  C      -9.627257      5.490928      7.612288
  C     -10.891998      5.309491      7.050791
  C     -11.235540      4.052310      6.545098
  Br    -12.957043      3.808548      5.761547
  C     -10.350017      2.982385      6.591899
  H      -1.494291     -1.215873      6.314099
  H      -5.609760     -0.339130      2.295891
  H      -6.343734     -2.451249      1.178121
  H      -5.574880     -4.650544      2.043670
  H      -3.356996     -2.673988      5.161889
  H      -5.650054      3.488122      4.490619
  H      -9.198257      6.540098      3.625769
  H     -10.520386      8.361245      4.725135
  H      -9.531220      9.650465      6.611892
  H      -5.893912      7.349924      6.259158
  H      -6.058709      1.113167      5.977594
  H      -7.727346      4.574323      8.088209
  H      -9.352960      6.468929      8.009281
  H     -11.603248      6.133631      7.001866
  H     -10.618520      2.002285      6.198594
  N      -1.772487      2.168214      4.136701
  N      -1.031855      2.109470      3.187129
  H      -0.306710      2.849800      3.102858
74
Coordinates from ORCA-job orca E -13838.226242469056
  N      -1.629199      0.932311      6.538696
  Mo     -3.052155      2.083264      5.488439
  N      -4.542099      2.128189      6.987001
  C      -4.279964      3.094688      8.057444
  C      -2.788585      3.161439      8.300650
  N      -2.058008      3.412909      7.010651
  C      -0.622238      2.998625      7.131034
  C      -0.522827      1.473358      7.292983
  C      -2.188936      4.865927      6.610307
  C      -2.658357      4.995014      5.163235
  N      -3.692077      3.988579      4.943139
  H       0.445522      1.111708      6.914327
  H      -0.601946      1.165315      8.347002
  H      -0.121152      3.314087      6.207155
  H      -0.150536      3.519590      7.978623
  H      -3.053059      6.004080      4.977415
  H      -1.825501      4.812577      4.466118
  H      -2.938280      5.319774      7.270189
  H      -1.231996      5.379549      6.778301
  H      -4.799735      2.801045      8.982211
  H      -4.691220      4.080635      7.777177
  H      -2.446154      2.200694      8.702156
  H      -2.527407      3.949826      9.023151
  C      -2.007105     -0.259111      6.146335
  N      -3.164875     -0.036985      5.481328
  C      -4.007319     -0.144833      4.435279
  O      -4.427389      1.029991      4.107598
  C      -4.435536     -1.367521      3.780101
  C      -5.284418     -1.297962      2.661104
  C      -5.690094     -2.474193      2.039919
  C      -5.261298     -3.715716      2.519285
  C      -4.418816     -3.770711      3.634566
  Br     -3.843484     -5.457538      4.292878
  C      -4.000371     -2.610511      4.273769
  C      -4.964292      4.341115      4.690432
  N      -5.394788      5.574208      4.676362
  C      -6.713268      5.746849      4.238035
  O      -7.223792      5.041172      3.364487
  C      -7.457384      6.872320      4.874473
  C      -8.758279      7.161931      4.440020
  C      -9.485646      8.179302      5.051937
  C      -8.934652      8.911139      6.108243
  C      -7.640979      8.606585      6.534225
  Br     -6.882297      9.583796      7.990422
  C      -6.890730      7.604835      5.927556
  C      -5.841008      1.813222      6.793979
  N      -6.799681      2.388310      7.464029
  C      -8.112389      2.012665      7.156309
  O      -8.435664      0.844823      6.932314
  C      -9.082243      3.143304      7.151319
  C      -8.715530      4.424316      7.592303
  C      -9.632086      5.471203      7.528244
  C     -10.913814      5.258055      7.018705
  C     -11.266881      3.976727      6.585239
  Br    -13.014292      3.686052      5.878889
  C     -10.372861      2.914853      6.650101
  H      -1.501852     -1.217950      6.316311
  H      -5.612602     -0.325820      2.294257
  H      -6.349121     -2.434984      1.172169
  H      -5.582165     -4.636595      2.032493
  H      -3.361120     -2.668946      5.154303
  H      -5.653616      3.503864      4.502337
  H      -9.184015      6.573355      3.627514
  H     -10.496923      8.409350      4.713392
  H      -9.502529      9.705326      6.592623
  H      -5.877320      7.382488      6.257452
  H      -6.051313      1.093596      5.989963
  H      -7.713585      4.586413      7.987187
  H      -9.350175      6.468161      7.868882
  H     -11.631171      6.075901      6.955250
  H     -10.648523      1.916510      6.311335
  N      -1.777799      2.171077      4.134040
  N      -1.049869      2.103266      3.175350
  H      -0.317029      2.834718      3.081559
74
Coordinates from ORCA-job orca E -13838.226289828699
  N      -1.628524      0.932286      6.539438
  Mo     -3.049244      2.089397      5.491178
  N      -4.539318      2.126605      6.990064
  C      -4.279596      3.096381      8.057927
  C      -2.788921      3.161489      8.305348
  N      -2.054146      3.413002      7.017703
  C      -0.619834      2.994472      7.141858
  C      -0.525285      1.468740      7.301489
  C      -2.179646      4.867350      6.619441
  C      -2.652361      5.000185      5.173534
  N      -3.690196      3.997522      4.953533
  H       0.444343      1.105762      6.927352
  H      -0.610822      1.158374      8.354321
  H      -0.115328      3.309666      6.219711
  H      -0.149216      3.512952      7.991552
  H      -3.044004      6.010863      4.990084
  H      -1.821432      4.815764      4.474725
  H      -2.924113      5.324384      7.282630
  H      -1.219535      5.375984      6.784210
  H      -4.802396      2.806051      8.982023
  H      -4.688366      4.082357      7.773915
  H      -2.449012      2.199935      8.707100
  H      -2.528739      3.948976      9.029185
  C      -2.011059     -0.258035      6.147003
  N      -3.163813     -0.028870      5.476376
  C      -4.011120     -0.134852      4.434598
  O      -4.431945      1.041235      4.111531
  C      -4.442549     -1.355674      3.778081
  C      -5.296196     -1.282315      2.663007
  C      -5.704991     -2.456472      2.039970
  C      -5.274667     -3.699598      2.513694
  C      -4.427419     -3.758319      3.625134
  Br     -3.849760     -5.447336      4.275681
  C      -4.005754     -2.600235      4.266062
  C      -4.960719      4.354877      4.701254
  N      -5.386297      5.590177      4.688056
  C      -6.702223      5.768159      4.244313
  O      -7.216505      5.060911      3.374042
  C      -7.440220      6.903310      4.871363
  C      -8.734575      7.204493      4.425527
  C      -9.458860      8.227480      5.031778
  C      -8.911282      8.953954      6.093673
  C      -7.623587      8.638935      6.530350
  Br     -6.868362      9.611533      7.991211
  C      -6.876408      7.631347      5.929164
  C      -5.836638      1.801458      6.802429
  N      -6.796571      2.372948      7.472992
  C      -8.108650      1.982421      7.183586
  O      -8.422621      0.806685      6.988949
  C      -9.087109      3.104863      7.158649
  C      -8.716095      4.406457      7.529922
  C      -9.640634      5.444833      7.444180
  C     -10.937053      5.200906      6.987973
  C     -11.295070      3.898664      6.626743
  Br    -13.064525      3.563222      5.999915
  C     -10.390784      2.846591      6.708722
  H      -1.512227     -1.219440      6.320634
  H      -5.625407     -0.308926      2.300469
  H      -6.367634     -2.414400      1.175140
  H      -5.597957     -4.618821      2.025407
  H      -3.362333     -2.661635      5.143303
  H      -5.653558      3.520847      4.512198
  H      -9.158203      6.619546      3.609315
  H     -10.465113      8.466361      4.684473
  H      -9.476964      9.752179      6.573940
  H      -5.867947      7.399984      6.267840
  H      -6.043211      1.076333      6.002837
  H      -7.704457      4.592001      7.888331
  H      -9.353801      6.458659      7.726213
  H     -11.661906      6.011014      6.910556
  H     -10.669380      1.832550      6.423359
  N      -1.780783      2.174812      4.131553
  N      -1.069266      2.094358      3.161554
  H      -0.329999      2.816928      3.052237
74
Coordinates from ORCA-job orca E -13838.226337467495
  N      -1.626547      0.935429      6.539725
  Mo     -3.043770      2.097714      5.491592
  N      -4.535012      2.132473      6.989080
  C      -4.276634      3.108663      8.051666
  C      -2.786341      3.170813      8.304386
  N      -2.046242      3.417834      7.018873
  C      -0.613810      2.993670      7.148124
  C      -0.526425      1.467653      7.309187
  C      -2.164888      4.872881      6.619421
  C      -2.641125      5.006159      5.174458
  N      -3.683978      4.007014      4.958841
  H       0.444081      1.100185      6.941819
  H      -0.620534      1.158576      8.361630
  H      -0.105201      3.306235      6.227315
  H      -0.144192      3.510891      7.999091
  H      -3.029704      6.017983      4.990864
  H      -1.813214      4.817804      4.473189
  H      -2.904965      5.334693      7.284216
  H      -1.201619      5.376185      6.781671
  H      -4.803301      2.824696      8.975507
  H      -4.682321      4.094035      7.760801
  H      -2.450447      2.209366      8.709742
  H      -2.526605      3.959295      9.027344
  C      -2.015629     -0.254170      6.149270
  N      -3.161953     -0.018424      5.471321
  C      -4.016097     -0.121996      4.435589
  O      -4.429846      1.056675      4.110862
  C      -4.455890     -1.341135      3.781715
  C      -5.311129     -1.263522      2.668101
  C      -5.728523     -2.435646      2.047104
  C      -5.305410     -3.680990      2.521532
  C      -4.456611     -3.743681      3.631447
  Br     -3.888712     -5.435524      4.283355
  C      -4.026066     -2.587623      4.270327
  C      -4.952796      4.370244      4.705530
  N      -5.371806      5.607690      4.689037
  C      -6.686290      5.793048      4.243220
  O      -7.203958      5.089304      3.372150
  C      -7.417500      6.933335      4.869725
  C      -8.701153      7.256382      4.408216
  C      -9.421285      8.282098      5.014866
  C      -8.880911      8.988989      6.093758
  C      -7.604385      8.652170      6.546550
  Br     -6.859878      9.597196      8.030470
  C      -6.860810      7.642268      5.944236
  C      -5.829893      1.793757      6.811916
  N      -6.790928      2.361437      7.484182
  C      -8.100159      1.949338      7.216020
  O      -8.398919      0.765597      7.047054
  C      -9.092112      3.058974      7.166221
  C      -8.728122      4.378352      7.476357
  C      -9.664740      5.403539      7.364043
  C     -10.968684      5.126844      6.948881
  C     -11.319519      3.807140      6.649860
  Br    -13.098778      3.426476      6.080451
  C     -10.400785      2.769359      6.752607
  H      -1.525480     -1.218662      6.329369
  H      -5.634655     -0.288449      2.305017
  H      -6.392299     -2.390109      1.183362
  H      -5.635355     -4.598773      2.035090
  H      -3.381024     -2.652886      5.146018
  H      -5.649316      3.538634      4.520266
  H      -9.119522      6.686198      3.578922
  H     -10.418945      8.538158      4.655327
  H      -9.443930      9.788206      6.575446
  H      -5.860983      7.393741      6.296112
  H      -6.035577      1.062126      6.018819
  H      -7.712404      4.588297      7.808977
  H      -9.381287      6.431830      7.592242
  H     -11.704065      5.925663      6.854173
  H     -10.671518      1.742285      6.510314
  N      -1.785049      2.178561      4.123493
  N      -1.083365      2.096010      3.146334
  H      -0.343052      2.816029      3.029820
74
Coordinates from ORCA-job orca E -13838.226380950204
  N      -1.628834      0.940715      6.538577
  Mo     -3.041731      2.107369      5.488649
  N      -4.534235      2.145525      6.984514
  C      -4.276738      3.127929      8.041500
  C      -2.787431      3.185894      8.299158
  N      -2.041538      3.425635      7.015479
  C      -0.611533      2.994907      7.150956
  C      -0.531922      1.469067      7.314901
  C      -2.151165      4.880274      6.611493
  C      -2.627816      5.012196      5.166731
  N      -3.675815      4.017552      4.954735
  H       0.439651      1.096767      6.955175
  H      -0.634975      1.161939      8.367105
  H      -0.098129      3.303351      6.231406
  H      -0.142627      3.511501      8.002688
  H      -3.011849      6.025348      4.980833
  H      -1.801480      4.818061      4.465179
  H      -2.887352      5.348988      7.275787
  H      -1.184437      5.377665      6.771214
  H      -4.807908      2.851574      8.965051
  H      -4.677565      4.113052      7.743004
  H      -2.456844      2.224401      8.708687
  H      -2.527171      3.975648      9.020483
  C      -2.022424     -0.247755      6.149917
  N      -3.166333     -0.008795      5.469516
  C      -4.022234     -0.111516      4.435227
  O      -4.432954      1.067532      4.109228
  C      -4.467047     -1.331006      3.785108
  C      -5.318529     -1.253351      2.668622
  C      -5.740745     -2.425778      2.051438
  C      -5.326444     -3.671475      2.532711
  C      -4.481558     -3.734130      3.645559
  Br     -3.925916     -5.426231      4.307223
  C      -4.046005     -2.577752      4.280589
  C      -4.942855      4.387626      4.702129
  N      -5.354499      5.627362      4.684982
  C      -6.668464      5.821647      4.241935
  O      -7.190008      5.125918      3.367020
  C      -7.393860      6.960587      4.877701
  C      -8.674301      7.296797      4.416352
  C      -9.389041      8.321371      5.031282
  C      -8.846407      9.014042      6.118327
  C      -7.573134      8.664479      6.570610
  Br     -6.825285      9.590390      8.064536
  C      -6.835162      7.655167      5.960333
  C      -5.827057      1.794023      6.816984
  N      -6.790176      2.357933      7.489351
  C      -8.095997      1.925203      7.237827
  O      -8.380677      0.734071      7.099216
  C      -9.102328      3.020819      7.166844
  C      -8.750199      4.354201      7.426783
  C      -9.700534      5.364058      7.292476
  C     -11.006481      5.058016      6.904755
  C     -11.345534      3.724832      6.656436
  Br    -13.127126      3.304120      6.124151
  C     -10.412922      2.701990      6.781844
  H      -1.536322     -1.213880      6.332648
  H      -5.635376     -0.278029      2.300348
  H      -6.401500     -2.380236      1.185357
  H      -5.660287     -4.589486      2.049347
  H      -3.404425     -2.642916      5.158866
  H      -5.644318      3.559108      4.521183
  H      -9.094116      6.737807      3.580187
  H     -10.383999      8.587911      4.671872
  H      -9.405087      9.812379      6.606487
  H      -5.837508      7.397186      6.311774
  H      -6.030020      1.052525      6.032184
  H      -7.732731      4.587687      7.737678
  H      -9.426033      6.402614      7.481843
  H     -11.752617      5.844572      6.793219
  H     -10.674107      1.664149      6.577427
  N      -1.781255      2.179669      4.122028
  N      -1.087757      2.076658      3.141046
  H      -0.340756      2.787134      3.009802
74
Coordinates from ORCA-job orca E -13838.226391450542
  N      -1.631884      0.959497      6.537956
  Mo     -3.033227      2.121345      5.470605
  N      -4.534015      2.186019      6.955034
  C      -4.276916      3.180607      8.001593
  C      -2.789004      3.232556      8.268971
  N      -2.033054      3.451656      6.987433
  C      -0.606628      3.013478      7.136489
  C      -0.538885      1.489353      7.318352
  C      -2.131264      4.902122      6.566111
  C      -2.599393      5.019737      5.118083
  N      -3.650402      4.026283      4.915667
  H       0.433291      1.104460      6.974041
  H      -0.656243      1.197130      8.373321
  H      -0.085223      3.309227      6.217253
  H      -0.140095      3.536000      7.985959
  H      -2.979832      6.031767      4.918926
  H      -1.772189      4.815610      4.420413
  H      -2.870987      5.381425      7.218915
  H      -1.163630      5.396118      6.730438
  H      -4.816452      2.918541      8.924321
  H      -4.671020      4.163570      7.687284
  H      -2.467347      2.274244      8.692530
  H      -2.528468      4.029568      8.982207
  C      -2.028706     -0.230023      6.157238
  N      -3.170064      0.003170      5.471682
  C      -4.027507     -0.102183      4.438991
  O      -4.432786      1.075521      4.102997
  C      -4.487310     -1.326410      3.808563
  C      -5.336436     -1.257188      2.689641
  C      -5.774181     -2.434546      2.093018
  C      -5.378395     -3.677126      2.597625
  C      -4.536164     -3.731007      3.712676
  Br     -4.006624     -5.418188      4.407662
  C      -4.084545     -2.569518      4.327383
  C      -4.915851      4.402776      4.657046
  N      -5.317074      5.643696      4.631404
  C      -6.631412      5.855766      4.198139
  O      -7.148660      5.197710      3.293168
  C      -7.356680      6.962437      4.888108
  C      -8.627053      7.339105      4.429195
  C      -9.336088      8.340217      5.087963
  C      -8.799531      8.965384      6.218432
  C      -7.538686      8.573110      6.669621
  Br     -6.802189      9.400342      8.225944
  C      -6.805400      7.588451      6.015143
  C      -5.824571      1.823154      6.800009
  N      -6.791125      2.384973      7.470972
  C      -8.087817      1.925418      7.219474
  O      -8.350009      0.730010      7.074708
  C      -9.118422      2.999559      7.146002
  C      -8.809542      4.334984      7.448224
  C      -9.784408      5.321948      7.316724
  C     -11.068554      4.991924      6.878949
  C     -11.362742      3.658179      6.583014
  Br    -13.111463      3.208828      5.971051
  C     -10.408096      2.656700      6.714397
  H      -1.547578     -1.196605      6.351053
  H      -5.639597     -0.284382      2.303709
  H      -6.433059     -2.395005      1.225213
  H      -5.724598     -4.599344      2.131199
  H      -3.445977     -2.628903      5.208296
  H      -5.620451      3.574873      4.485661
  H      -9.041173      6.832830      3.557309
  H     -10.321984      8.640162      4.729955
  H      -9.353985      9.744639      6.741096
  H      -5.815416      7.300401      6.365494
  H      -6.031221      1.071137      6.026225
  H      -7.806442      4.587007      7.789536
  H      -9.545591      6.360590      7.546938
  H     -11.832718      5.760921      6.767425
  H     -10.633067      1.617767      6.475711
  N      -1.760664      2.177331      4.114882
  N      -1.050445      2.065351      3.146831
  H      -0.304969      2.778348      3.020013
74
Coordinates from ORCA-job orca E -13838.226454613479
  N      -1.636318      0.955912      6.541032
  Mo     -3.032671      2.123121      5.471343
  N      -4.537212      2.186814      6.952578
  C      -4.282725      3.183087      7.997718
  C      -2.795188      3.232119      8.270340
  N      -2.033276      3.449560      6.991860
  C      -0.608788      3.006761      7.145722
  C      -0.545375      1.482441      7.326558
  C      -2.124861      4.900231      6.570701
  C      -2.592073      5.020226      5.122550
  N      -3.646208      4.030948      4.917315
  H       0.427767      1.096629      6.985726
  H      -0.667114      1.188420      8.380587
  H      -0.083519      3.300750      6.228152
  H      -0.143125      3.527602      7.996692
  H      -2.968352      6.033906      4.923995
  H      -1.764281      4.813227      4.426462
  H      -2.860952      5.383917      7.224487
  H      -1.154271      5.389301      6.732526
  H      -4.826149      2.923966      8.919045
  H      -4.672738      4.166693      7.680370
  H      -2.477327      2.272764      8.694505
  H      -2.535700      4.028160      8.984908
  C      -2.035701     -0.232537      6.159877
  N      -3.173508      0.005888      5.469736
  C      -4.026025     -0.098456      4.432898
  O      -4.425280      1.080391      4.094015
  C      -4.484984     -1.321861      3.799800
  C      -5.328225     -1.251291      2.676597
  C      -5.764472     -2.428032      2.077542
  C      -5.372818     -3.671192      2.583885
  C      -4.536344     -3.726671      3.703373
  Br     -4.012132     -5.414735      4.400066
  C      -4.086649     -2.565867      4.320441
  C      -4.910941      4.412065      4.663113
  N      -5.308897      5.654725      4.643662
  C      -6.620011      5.871606      4.204754
  O      -7.134318      5.218076      3.294828
  C      -7.347707      6.978413      4.892093
  C      -8.618175      7.351826      4.431461
  C      -9.330578      8.351293      5.088993
  C      -8.796447      8.979205      6.218858
  C      -7.534254      8.591268      6.670587
  Br     -6.797207      9.428171      8.221392
  C      -6.798203      7.607367      6.018129
  C      -5.826196      1.817817      6.797908
  N      -6.794959      2.379181      7.465585
  C      -8.093317      1.915005      7.229404
  O      -8.356749      0.715492      7.125372
  C      -9.125204      2.986526      7.146828
  C      -8.802355      4.333262      7.374527
  C      -9.778812      5.316801      7.232785
  C     -11.079585      4.971955      6.860796
  C     -11.388945      3.626378      6.642087
  Br    -13.163404      3.154224      6.128284
  C     -10.432204      2.628277      6.783348
  H      -1.557516     -1.200545      6.354530
  H      -5.627876     -0.277972      2.289099
  H      -6.418771     -2.387755      1.206270
  H      -5.717838     -4.592656      2.115096
  H      -3.452714     -2.625419      5.204734
  H      -5.618917      3.588119      4.485848
  H      -9.030727      6.843302      3.560155
  H     -10.316646      8.648765      4.729386
  H      -9.352885      9.758428      6.739485
  H      -5.807299      7.322689      6.368416
  H      -6.026690      1.058723      6.028825
  H      -7.786222      4.598057      7.664087
  H      -9.529318      6.364217      7.406133
  H     -11.845750      5.737920      6.742409
  H     -10.671437      1.579332      6.608701
  N      -1.760964      2.174415      4.114470
  N      -1.047731      2.063166      3.148515
  H      -0.295533      2.770688      3.029253
74
Coordinates from ORCA-job orca E -13838.226473826548
  N      -1.639942      0.957185      6.544835
  Mo     -3.031559      2.124584      5.469295
  N      -4.537251      2.191169      6.948814
  C      -4.283639      3.188827      7.992926
  C      -2.796670      3.237525      8.267414
  N      -2.032837      3.452510      6.989643
  C      -0.609510      3.007642      7.146721
  C      -0.549295      1.483531      7.331123
  C      -2.122142      4.902699      6.566233
  C      -2.588268      5.020927      5.117089
  N      -3.642782      4.032030      4.911566
  H       0.423732      1.095193      6.992917
  H      -0.673409      1.192094      8.385563
  H      -0.082188      3.298486      6.229313
  H      -0.144180      3.529450      7.997281
  H      -2.963566      6.034615      4.916776
  H      -1.759801      4.812387      4.422306
  H      -2.857950      5.388650      7.218679
  H      -1.150953      5.390608      6.727907
  H      -4.828593      2.931362      8.913760
  H      -4.672486      4.172229      7.673425
  H      -2.479871      2.278592      8.693377
  H      -2.537799      4.034513      8.981186
  C      -2.040737     -0.231632      6.165009
  N      -3.175822      0.008239      5.471058
  C      -4.026067     -0.096542      4.432371
  O      -4.420032      1.082912      4.088413
  C      -4.485118     -1.319984      3.799668
  C      -5.326293     -1.249823      2.674946
  C      -5.762840     -2.426795      2.076582
  C      -5.373226     -3.669751      2.584927
  C      -4.538510     -3.724864      3.705776
  Br     -4.016634     -5.412677      4.404731
  C      -4.088786     -2.563827      4.322272
  C      -4.908049      4.413174      4.658253
  N      -5.306683      5.655457      4.640685
  C      -6.617147      5.874251      4.201421
  O      -7.129104      5.225901      3.286435
  C      -7.346211      6.978217      4.892372
  C      -8.612059      7.359533      4.425916
  C      -9.325701      8.356152      5.086474
  C      -8.797805      8.972725      6.225515
  C      -7.540483      8.576282      6.683441
  Br     -6.812139      9.396708      8.247246
  C      -6.802731      7.595805      6.027679
  C      -5.825701      1.820713      6.795076
  N      -6.794398      2.381246      7.463247
  C      -8.092338      1.915516      7.229454
  O      -8.353812      0.715756      7.122665
  C      -9.125176      2.985885      7.147299
  C      -8.801657      4.333600      7.367082
  C      -9.778906      5.316383      7.224863
  C     -11.082161      4.969245      6.863907
  C     -11.392038      3.622496      6.652768
  Br    -13.169532      3.147021      6.152422
  C     -10.433800      2.625572      6.791794
  H      -1.565713     -1.200358      6.363176
  H      -5.624226     -0.276634      2.285783
  H      -6.415704     -2.386838      1.204251
  H      -5.718366     -4.591369      2.116559
  H      -3.456049     -2.622942      5.207393
  H      -5.615739      3.589413      4.479757
  H      -9.020181      6.859709      3.547506
  H     -10.308077      8.659983      4.722132
  H      -9.355623      9.749140      6.748833
  H      -5.815629      7.304421      6.383072
  H      -6.026174      1.061616      6.026397
  H      -7.784145      4.599850      7.650350
  H      -9.528663      6.364848      7.390674
  H     -11.849463      5.734305      6.746433
  H     -10.673358      1.576033      6.622879
  N      -1.755427      2.170849      4.116016
  N      -1.044597      2.049583      3.149416
  H      -0.290105      2.753293      3.023067
74
Coordinates from ORCA-job orca E -13838.226496631672
  N      -1.647613      0.962590      6.551647
  Mo     -3.027060      2.131092      5.461940
  N      -4.538591      2.207389      6.934212
  C      -4.287883      3.210820      7.973714
  C      -2.802339      3.256692      8.256188
  N      -2.030342      3.462420      6.981634
  C      -0.610419      3.011098      7.149087
  C      -0.559378      1.487671      7.342280
  C      -2.110923      4.910880      6.550990
  C      -2.572032      5.024009      5.099379
  N      -3.628997      4.037809      4.893788
  H       0.413936      1.092498      7.012976
  H      -0.692063      1.202642      8.397417
  H      -0.076454      3.293687      6.232903
  H      -0.146776      3.535086      7.999246
  H      -2.942923      6.038166      4.893240
  H      -1.741727      4.809331      4.408726
  H      -2.845949      5.404198      7.198804
  H      -1.137635      5.394468      6.712923
  H      -4.838975      2.960455      8.892748
  H      -4.671695      4.193513      7.645951
  H      -2.490963      2.298998      8.688793
  H      -2.545105      4.056620      8.967261
  C      -2.052139     -0.226423      6.175567
  N      -3.181433      0.015874      5.473141
  C      -4.028019     -0.089437      4.431613
  O      -4.415047      1.090535      4.080911
  C      -4.491041     -1.313488      3.803150
  C      -5.330614     -1.244951      2.677218
  C      -5.771298     -2.422825      2.083635
  C      -5.387119     -3.665046      2.597792
  C      -4.553634     -3.718603      3.719671
  Br     -4.038676     -5.405353      4.426111
  C      -4.100157     -2.556638      4.331539
  C      -4.893901      4.422963      4.641465
  N      -5.289155      5.665789      4.627479
  C      -6.596811      5.894059      4.186285
  O      -7.103646      5.262938      3.256581
  C      -7.328508      6.986712      4.892625
  C      -8.584859      7.388077      4.417891
  C      -9.300802      8.373752      5.092362
  C      -8.785155      8.958418      6.253715
  C      -7.537512      8.541382      6.719910
  Br     -6.825464      9.317692      8.313517
  C      -6.796994      7.572306      6.050370
  C      -5.824951      1.828831      6.785082
  N      -6.795309      2.386370      7.453079
  C      -8.090491      1.909944      7.227378
  O      -8.342211      0.707639      7.124554
  C      -9.132108      2.971466      7.144993
  C      -8.815700      4.323854      7.343841
  C      -9.801367      5.298138      7.200199
  C     -11.106898      4.937252      6.861645
  C     -11.409689      3.585600      6.671926
  Br    -13.190506      3.090681      6.202614
  C     -10.442452      2.597434      6.810362
  H      -1.584160     -1.196666      6.382369
  H      -5.624253     -0.272317      2.283445
  H      -6.423197     -2.384124      1.210555
  H      -5.735474     -4.587317      2.133099
  H      -3.468403     -2.614190      5.217421
  H      -5.603560      3.601498      4.460655
  H      -8.984053      6.912822      3.521903
  H     -10.275564      8.693691      4.721426
  H      -9.345188      9.725747      6.787940
  H      -5.817301      7.264915      6.412806
  H      -6.023244      1.065231      6.020559
  H      -7.796946      4.600717      7.611989
  H      -9.556553      6.350413      7.349041
  H     -11.881432      5.695136      6.744575
  H     -10.676408      1.544345      6.657827
  N      -1.742524      2.163544      4.115762
  N      -1.027935      2.028369      3.153718
  H      -0.268129      2.725717      3.024451
74
Coordinates from ORCA-job orca E -13838.226535070989
  N      -1.664767      0.972417      6.565195
  Mo     -3.020726      2.141377      5.447368
  N      -4.543607      2.238316      6.905604
  C      -4.298249      3.252227      7.936517
  C      -2.815373      3.293190      8.233678
  N      -2.028507      3.480428      6.965069
  C      -0.614898      3.018012      7.151739
  C      -0.580013      1.496162      7.361717
  C      -2.093301      4.924966      6.519851
  C      -2.543231      5.027365      5.063326
  N      -3.604278      4.046023      4.857226
  H       0.393194      1.088769      7.047350
  H      -0.726476      1.223488      8.418290
  H      -0.069006      3.285088      6.237893
  H      -0.154398      3.546663      8.000734
  H      -2.905645      6.042143      4.845358
  H      -1.708809      4.800748      4.381527
  H      -2.828026      5.431636      7.157649
  H      -1.116765      5.401523      6.683130
  H      -4.860411      3.014983      8.852185
  H      -4.672823      4.233263      7.593576
  H      -2.514069      2.338578      8.679867
  H      -2.561117      4.099430      8.938626
  C      -2.075281     -0.217047      6.196454
  N      -3.194010      0.028014      5.478039
  C      -4.030300     -0.080466      4.428491
  O      -4.402584      1.099338      4.060681
  C      -4.498197     -1.306800      3.808349
  C      -5.330642     -1.243300      2.676924
  C      -5.776371     -2.423773      2.092271
  C      -5.403839     -3.663594      2.620481
  C      -4.576962     -3.712279      3.747566
  Br     -4.077246     -5.395672      4.472439
  C      -4.119177     -2.547632      4.350847
  C      -4.868738      4.438258      4.608633
  N      -5.258661      5.681859      4.602750
  C      -6.563940      5.924930      4.165239
  O      -7.067278      5.320982      3.215850
  C      -7.297108      6.997805      4.899915
  C      -8.543960      7.425868      4.424253
  C      -9.260461      8.393013      5.124672
  C      -8.755412      8.931201      6.312900
  C      -7.517638      8.486518      6.780008
  Br     -6.819651      9.197963      8.409833
  C      -6.776017      7.536438      6.084971
  C      -5.826560      1.847348      6.762603
  N      -6.800699      2.400863      7.428463
  C      -8.090630      1.906405      7.213143
  O      -8.325698      0.700155      7.114610
  C      -9.148050      2.952217      7.134592
  C      -8.847173      4.311263      7.308690
  C      -9.848739      5.269969      7.168723
  C     -11.155446      4.886344      6.861102
  C     -11.442578      3.527902      6.696638
  Br    -13.225697      3.000853      6.272117
  C     -10.459017      2.555467      6.829409
  H      -1.619208     -1.189339      6.419282
  H      -5.615131     -0.272501      2.272045
  H      -6.423195     -2.388974      1.215268
  H      -5.756133     -4.587797      2.162636
  H      -3.492711     -2.600697      5.240737
  H      -5.582205      3.620690      4.425244
  H      -8.935697      6.986899      3.506682
  H     -10.227437      8.734628      4.752738
  H      -9.316391      9.683427      6.867213
  H      -5.803725      7.207814      6.448871
  H      -6.020335      1.075733      6.005030
  H      -7.828175      4.605767      7.556175
  H      -9.616258      6.327543      7.298188
  H     -11.943238      5.631178      6.748804
  H     -10.680784      1.497327      6.695871
  N      -1.719329      2.148277      4.116142
  N      -0.990953      1.993843      3.167371
  H      -0.223932      2.683580      3.040181
74
Coordinates from ORCA-job orca E -13838.226588996751
  N      -1.686507      0.984408      6.584040
  Mo     -3.012332      2.151702      5.429567
  N      -4.549433      2.276141      6.869945
  C      -4.311010      3.303014      7.889947
  C      -2.831700      3.338604      8.205414
  N      -2.026970      3.501584      6.944411
  C      -0.621212      3.026970      7.154916
  C      -0.605216      1.507531      7.385824
  C      -2.072974      4.940460      6.480332
  C      -2.506240      5.028308      5.017506
  N      -3.571905      4.052841      4.809615
  H       0.367115      1.085834      7.088068
  H      -0.766326      1.250483      8.444200
  H      -0.061044      3.275077      6.244337
  H      -0.164983      3.562086      8.002180
  H      -2.857588      6.043514      4.783839
  H      -1.665865      4.786503      4.348355
  H      -2.809257      5.462577      7.103705
  H      -1.093574      5.409946      6.647181
  H      -4.886697      3.082232      8.801191
  H      -4.674209      4.281315      7.527894
  H      -2.542904      2.388993      8.670137
  H      -2.581090      4.153814      8.901212
  C      -2.103165     -0.205654      6.224733
  N      -3.208687      0.040688      5.486118
  C      -4.031558     -0.071819      4.426727
  O      -4.385924      1.107492      4.039632
  C      -4.505938     -1.300281      3.815814
  C      -5.331417     -1.241427      2.679075
  C      -5.783654     -2.424054      2.103768
  C      -5.424002     -3.661492      2.646173
  C      -4.603596     -3.705734      3.778257
  Br     -4.120545     -5.385837      4.521575
  C      -4.140181     -2.538828      4.372621
  C      -4.835551      4.453801      4.566190
  N      -5.219387      5.698315      4.571707
  C      -6.522496      5.956957      4.139238
  O      -7.022418      5.383846      3.169210
  C      -7.258726      7.004065      4.906933
  C      -8.498121      7.456844      4.435305
  C      -9.217823      8.398642      5.166471
  C      -8.724271      8.885316      6.381369
  C      -7.494360      8.415074      6.844273
  Br     -6.813476      9.051930      8.511902
  C      -6.748843      7.491065      6.119066
  C      -5.828928      1.873693      6.730883
  N      -6.808303      2.424399      7.391825
  C      -8.091827      1.910451      7.184113
  O      -8.308523      0.700564      7.084373
  C      -9.167594      2.938076      7.118666
  C      -8.887664      4.302602      7.283506
  C      -9.908513      5.243108      7.158689
  C     -11.213788      4.835579      6.876645
  C     -11.479594      3.471741      6.721504
  Br    -13.261354      2.911154      6.335130
  C     -10.476636      2.517509      6.837750
  H      -1.661193     -1.179509      6.468291
  H      -5.605837     -0.272496      2.262958
  H      -6.425609     -2.392766      1.223050
  H      -5.781277     -4.587299      2.195448
  H      -3.518799     -2.587820      5.266313
  H      -5.553290      3.641081      4.377530
  H      -8.882078      7.057986      3.496346
  H     -10.178788      8.760058      4.797705
  H      -9.288547      9.616700      6.959694
  H      -5.782585      7.142643      6.480813
  H      -6.016471      1.092848      5.980985
  H      -7.870139      4.615709      7.513678
  H      -9.692762      6.305052      7.280551
  H     -12.017230      5.565341      6.777538
  H     -10.681614      1.455354      6.709843
  N      -1.688776      2.127383      4.119427
  N      -0.939853      1.954390      3.190073
  H      -0.166268      2.638225      3.070309
74
Coordinates from ORCA-job orca E -13838.226659421796
  N      -1.718934      1.001670      6.609398
  Mo     -3.004613      2.163109      5.405337
  N      -4.559300      2.328801      6.822333
  C      -4.329209      3.374704      7.825146
  C      -2.854962      3.402950      8.164737
  N      -2.028037      3.529514      6.913934
  C      -0.632829      3.040618      7.155914
  C      -0.641050      1.525340      7.415402
  C      -2.049018      4.959316      6.422295
  C      -2.458148      5.025064      4.951608
  N      -3.530467      4.057628      4.742314
  H       0.329006      1.085159      7.137748
  H      -0.818928      1.290372      8.476220
  H      -0.054633      3.263695      6.250153
  H      -0.182550      3.585456      8.000159
  H      -2.793932      6.040160      4.695554
  H      -1.610252      4.761947      4.300220
  H      -2.788982      5.501507      7.023743
  H      -1.066964      5.421055      6.595568
  H      -4.922763      3.178745      8.730439
  H      -4.675880      4.348066      7.435190
  H      -2.584017      2.462142      8.657611
  H      -2.607771      4.232155      8.844953
  C      -2.142827     -0.189160      6.263894
  N      -3.231322      0.055097      5.498895
  C      -4.034300     -0.065784      4.425388
  O      -4.365543      1.110526      4.009367
  C      -4.513768     -1.298581      3.827237
  C      -5.325737     -1.248409      2.680310
  C      -5.782537     -2.434876      2.116617
  C      -5.440201     -3.667759      2.680156
  C      -4.632886     -3.703465      3.821966
  Br     -4.172187     -5.377277      4.593019
  C      -4.165934     -2.532489      4.405405
  C      -4.792453      4.470995      4.506102
  N      -5.167392      5.717077      4.527531
  C      -6.470189      5.993495      4.106471
  O      -6.970302      5.458788      3.115028
  C      -7.207866      7.004804      4.918575
  C      -8.444289      7.481566      4.463083
  C      -9.167600      8.386095      5.236631
  C      -8.681891      8.809636      6.477826
  C      -7.455591      8.314758      6.924232
  Br     -6.790364      8.855582      8.631678
  C      -6.705519      7.429266      6.157217
  C      -5.835089      1.915134      6.685963
  N      -6.821945      2.465279      7.337565
  C      -8.096719      1.927706      7.133556
  O      -8.291209      0.714718      7.022143
  C      -9.195028      2.932421      7.093572
  C      -8.945281      4.299997      7.281063
  C      -9.990159      5.217612      7.187366
  C     -11.288681      4.784397      6.912049
  C     -11.523581      3.417996      6.732992
  Br    -13.296257      2.822116      6.358099
  C     -10.496824      2.486377      6.818673
  H      -1.718191     -1.163422      6.535488
  H      -5.586627     -0.283071      2.247494
  H      -6.414488     -2.410122      1.228456
  H      -5.800678     -4.596579      2.238238
  H      -3.554570     -2.574491      5.306392
  H      -5.516381      3.665015      4.311397
  H      -8.823686      7.131465      3.503045
  H     -10.126177      8.766385      4.880857
  H      -9.249983      9.510272      7.089521
  H      -5.742402      7.061037      6.508015
  H      -6.014319      1.121865      5.946851
  H      -7.932845      4.633018      7.506118
  H      -9.798420      6.281879      7.326807
  H     -12.111001      5.495696      6.837538
  H     -10.677058      1.422396      6.669951
  N      -1.651463      2.097907      4.126089
  N      -0.872208      1.905905      3.225922
  H      -0.093697      2.586636      3.119785
74
Coordinates from ORCA-job orca E -13838.226700005122
  N      -1.761191      1.022522      6.642470
  Mo     -2.998384      2.174443      5.379886
  N      -4.572614      2.393644      6.768501
  C      -4.350067      3.462857      7.748392
  C      -2.882415      3.480388      8.116672
  N      -2.030956      3.560783      6.878995
  C      -0.648938      3.056025      7.158434
  C      -0.686720      1.547060      7.452378
  C      -2.020911      4.978319      6.353125
  C      -2.401231      5.015998      4.874127
  N      -3.482592      4.058827      4.663791
  H       0.279468      1.084791      7.198306
  H      -0.883566      1.339831      8.515612
  H      -0.050039      3.249285      6.259350
  H      -0.205832      3.613082      7.998476
  H      -2.717592      6.030183      4.591039
  H      -1.545712      4.726914      4.244182
  H      -2.764990      5.544624      6.926596
  H      -1.036137      5.431084      6.534904
  H      -4.965198      3.299802      8.645569
  H      -4.673346      4.429236      7.323484
  H      -2.635197      2.551543      8.644182
  H      -2.636745      4.326362      8.776394
  C      -2.194789     -0.168860      6.314369
  N      -3.262172      0.071383      5.518339
  C      -4.040109     -0.059689      4.428132
  O      -4.343866      1.112481      3.980841
  C      -4.522332     -1.296814      3.840958
  C      -5.312592     -1.255360      2.678467
  C      -5.770140     -2.445287      2.122816
  C      -5.449473     -3.673322      2.709270
  C      -4.663687     -3.700348      3.866215
  Br     -4.230925     -5.367465      4.667428
  C      -4.197012     -2.525610      4.442404
  C      -4.741280      4.487942      4.432683
  N      -5.103850      5.736443      4.469256
  C      -6.407773      6.030073      4.063175
  O      -6.909893      5.538100      3.051309
  C      -7.146431      6.997039      4.925702
  C      -8.387542      7.488500      4.498936
  C      -9.114827      8.345691      5.321126
  C      -8.629256      8.705547      6.582072
  C      -7.398629      8.196023      6.999013
  Br     -6.736779      8.643282      8.734481
  C      -6.643847      7.359205      6.183873
  C      -5.844916      1.970586      6.633792
  N      -6.840644      2.523524      7.271624
  C      -8.105216      1.959892      7.068918
  O      -8.274501      0.745076      6.934878
  C      -9.229614      2.936461      7.067849
  C      -9.019071      4.302289      7.311245
  C     -10.092531      5.190257      7.264618
  C     -11.379176      4.730326      6.976578
  C     -11.574070      3.366731      6.739406
  Br    -13.330258      2.734605      6.347855
  C     -10.519301      2.463972      6.780849
  H      -1.791105     -1.142432      6.618999
  H      -5.556342     -0.293899      2.227465
  H      -6.385430     -2.427013      1.222846
  H      -5.809870     -4.604978      2.273271
  H      -3.601925     -2.560945      5.354566
  H      -5.473284      3.690524      4.232173
  H      -8.768001      7.187102      3.522951
  H     -10.076930      8.737737      4.988354
  H      -9.200540      9.368579      7.231571
  H      -5.677022      6.980228      6.512596
  H      -6.014799      1.161983      5.908998
  H      -8.015596      4.656178      7.544423
  H      -9.932199      6.252651      7.449929
  H     -12.223366      5.418413      6.938568
  H     -10.667733      1.402238      6.586683
  N      -1.612271      2.061262      4.139240
  N      -0.799374      1.849082      3.274066
  H      -0.016704      2.527616      3.183569
74
Coordinates from ORCA-job orca E -13838.226747791452
  N      -1.768187      1.027032      6.646541
  Mo     -2.993854      2.181816      5.375034
  N      -4.573741      2.404717      6.755829
  C      -4.353502      3.476818      7.733074
  C      -2.887781      3.491561      8.109211
  N      -2.028727      3.567816      6.876241
  C      -0.650823      3.057108      7.165145
  C      -0.697700      1.549208      7.463506
  C      -2.010089      4.984163      6.347572
  C      -2.387649      5.019971      4.866843
  N      -3.471314      4.065892      4.654221
  H       0.268688      1.082042      7.219253
  H      -0.904157      1.345868      8.525675
  H      -0.045887      3.243977      6.268690
  H      -0.209379      3.614493      8.005862
  H      -2.699788      6.034669      4.580822
  H      -1.531077      4.726555      4.240490
  H      -2.750885      5.556997      6.918893
  H      -1.022581      5.430984      6.528925
  H      -4.974257      3.318128      8.627036
  H      -4.671212      4.442990      7.303447
  H      -2.645617      2.562358      8.638014
  H      -2.643800      4.337369      8.769769
  C      -2.206274     -0.163662      6.319309
  N      -3.267294      0.081184      5.516771
  C      -4.041773     -0.048858      4.424080
  O      -4.337990      1.124129      3.973635
  C      -4.528372     -1.285057      3.838660
  C      -5.315578     -1.243590      2.674253
  C      -5.778174     -2.433125      2.121838
  C      -5.465395     -3.660684      2.713409
  C      -4.682331     -3.687872      3.872269
  Br     -4.260363     -5.354338      4.680353
  C      -4.210971     -2.513527      4.445197
  C      -4.729323      4.499688      4.424559
  N      -5.087908      5.748675      4.465223
  C      -6.387262      6.053150      4.054934
  O      -6.880099      5.581683      3.028927
  C      -7.131324      7.008484      4.926517
  C      -8.359302      7.523157      4.490220
  C      -9.089280      8.372757      5.317975
  C      -8.619706      8.701298      6.593637
  C      -7.402397      8.167846      7.019928
  Br     -6.758578      8.578123      8.771349
  C      -6.644834      7.338108      6.199945
  C      -5.843266      1.971419      6.629338
  N      -6.839815      2.519789      7.269107
  C      -8.102035      1.945818      7.083678
  O      -8.262854      0.727729      6.969361
  C      -9.232897      2.914487      7.073854
  C      -9.025562      4.289253      7.261269
  C     -10.104656      5.169753      7.202800
  C     -11.394973      4.692500      6.963828
  C     -11.586987      3.319477      6.784228
  Br    -13.348374      2.662461      6.461336
  C     -10.526026      2.424575      6.834067
  H      -1.810208     -1.138689      6.628901
  H      -5.553259     -0.282461      2.219330
  H      -6.391474     -2.414930      1.220534
  H      -5.829978     -4.591887      2.279914
  H      -3.618507     -2.548246      5.359039
  H      -5.463605      3.705588      4.219825
  H      -8.727202      7.246775      3.502069
  H     -10.040616      8.783939      4.977485
  H      -9.193173      9.358731      7.246892
  H      -5.687441      6.941835      6.535525
  H      -6.010663      1.158133      5.909310
  H      -8.019834      4.657031      7.460231
  H      -9.946404      6.239425      7.342949
  H     -12.244149      5.374069      6.918827
  H     -10.672994      1.355452      6.684943
  N      -1.603229      2.058879      4.139976
  N      -0.790698      1.831872      3.278108
  H      -0.001170      2.501726      3.183803
74
Coordinates from ORCA-job orca E -13838.226670717799
  N      -1.739210      1.001204      6.617270
  Mo     -3.011077      2.170329      5.399917
  N      -4.572872      2.354742      6.808953
  C      -4.341460      3.406812      7.803196
  C      -2.871148      3.416781      8.156244
  N      -2.035075      3.531613      6.912228
  C      -0.644258      3.033019      7.168946
  C      -0.667123      1.519546      7.434140
  C      -2.037034      4.959510      6.410644
  C      -2.439501      5.022378      4.937495
  N      -3.522341      4.065456      4.724125
  H       0.302873      1.070671      7.170536
  H      -0.860431      1.291804      8.493685
  H      -0.056168      3.250860      6.268344
  H      -0.199587      3.578080      8.015955
  H      -2.764376      6.039784      4.676437
  H      -1.592273      4.748376      4.290973
  H      -2.772135      5.515671      7.005581
  H      -1.049991      5.409168      6.585606
  H      -4.949342      3.229339      8.702402
  H      -4.663826      4.382093      7.397759
  H      -2.616878      2.472333      8.650586
  H      -2.619059      4.243098      8.838425
  C      -2.174187     -0.187070      6.276666
  N      -3.255267      0.064420      5.504084
  C      -4.044179     -0.057765      4.419647
  O      -4.367927      1.117615      3.997616
  C      -4.509820     -1.292480      3.813941
  C      -5.279789     -1.245620      2.638372
  C      -5.720475     -2.433566      2.065146
  C      -5.404274     -3.664535      2.648121
  C      -4.639858     -3.696483      3.818952
  Br     -4.216087     -5.367249      4.617943
  C      -4.188610     -2.523957      4.411893
  C      -4.780513      4.490796      4.483871
  N      -5.144033      5.740763      4.504793
  C      -6.448824      6.019144      4.083494
  O      -6.937808      5.511205      3.074112
  C      -7.196554      7.007969      4.916415
  C      -8.441489      7.475455      4.473804
  C      -9.166541      8.369354      5.257574
  C      -8.671508      8.793204      6.495594
  C      -7.435887      8.309506      6.928527
  Br     -6.742367      8.882079      8.613566
  C      -6.686773      7.430859      6.152143
  C      -5.842897      1.923799      6.684791
  N      -6.829822      2.472657      7.337579
  C      -8.105353      1.922918      7.168792
  O      -8.295132      0.707024      7.087096
  C      -9.208495      2.922259      7.126091
  C      -8.959791      4.295293      7.274225
  C     -10.008075      5.207355      7.171101
  C     -11.310094      4.764477      6.931312
  C     -11.545421      3.392673      6.793523
  Br    -13.321330      2.783917      6.456976
  C     -10.514309      2.465589      6.887472
  H      -1.758176     -1.163584      6.553182
  H      -5.520446     -0.281704      2.190918
  H      -6.319141     -2.411806      1.154212
  H      -5.752179     -4.594480      2.198586
  H      -3.612125     -2.562848      5.335649
  H      -5.510136      3.692619      4.281420
  H      -8.823119      7.125561      3.514770
  H     -10.130937      8.744118      4.911800
  H      -9.237220      9.490849      7.113066
  H      -5.712649      7.077703      6.485921
  H      -6.014454      1.117813      5.958574
  H      -7.945232      4.639167      7.468985
  H      -9.813808      6.275804      7.275738
  H     -12.133669      5.473723      6.848504
  H     -10.696925      1.396674      6.778497
  N      -1.651801      2.085872      4.131566
  N      -0.878750      1.853640      3.235005
  H      -0.083354      2.511214      3.112537
74
Coordinates from ORCA-job orca E -13838.226830493244
  N      -1.772919      1.022588      6.644339
  Mo     -3.000949      2.183235      5.376852
  N      -4.581008      2.410617      6.758450
  C      -4.357610      3.484301      7.732273
  C      -2.893012      3.488843      8.111868
  N      -2.033257      3.563009      6.880429
  C      -0.655422      3.049810      7.170955
  C      -0.705186      1.541903      7.466410
  C      -2.008375      4.979783      6.350860
  C      -2.387251      5.018226      4.870662
  N      -3.476363      4.069138      4.657593
  H       0.261492      1.073526      7.225700
  H      -0.916906      1.338431      8.527443
  H      -0.048861      3.239677      6.276302
  H      -0.216296      3.605445      8.013992
  H      -2.696240      6.034354      4.586229
  H      -1.533357      4.722424      4.242282
  H      -2.746125      5.556367      6.922490
  H      -1.018789      5.421381      6.532816
  H      -4.983556      3.334061      8.623904
  H      -4.663288      4.451791      7.296847
  H      -2.658128      2.556171      8.637822
  H      -2.644691      4.331116      8.775524
  C      -2.216195     -0.166192      6.317387
  N      -3.277655      0.082746      5.517011
  C      -4.048812     -0.047330      4.421221
  O      -4.346678      1.124903      3.971181
  C      -4.524794     -1.285107      3.830182
  C      -5.286139     -1.246326      2.648604
  C      -5.736262     -2.437172      2.088900
  C      -5.437278     -3.663317      2.690697
  C      -4.680877     -3.687368      3.866996
  Br     -4.278353     -5.351553      4.690050
  C      -4.221387     -2.511693      4.447156
  C      -4.731593      4.507846      4.420710
  N      -5.084083      5.759237      4.454966
  C      -6.386007      6.061078      4.044296
  O      -6.876074      5.593886      3.015930
  C      -7.132301      7.012058      4.920001
  C      -8.370557      7.510694      4.493241
  C      -9.100072      8.359616      5.321803
  C      -8.617744      8.705298      6.588466
  C      -7.389476      8.189689      7.004993
  Br     -6.723262      8.635511      8.738839
  C      -6.634257      7.358163      6.184288
  C      -5.848284      1.970627      6.638602
  N      -6.843486      2.519620      7.280051
  C      -8.106423      1.942205      7.111229
  O      -8.267991      0.723152      7.011721
  C      -9.236384      2.912033      7.096756
  C      -9.026728      4.287815      7.275627
  C     -10.104041      5.169629      7.210000
  C     -11.394931      4.693485      6.972618
  C     -11.589826      3.319584      6.801471
  Br    -13.351158      2.665127      6.474740
  C     -10.530343      2.422758      6.859954
  H      -1.821096     -1.142543      6.623934
  H      -5.513000     -0.286248      2.185986
  H      -6.328645     -2.421299      1.173699
  H      -5.791954     -4.595636      2.251473
  H      -3.650439     -2.544418      5.374634
  H      -5.468186      3.716465      4.215264
  H      -8.745094      7.220622      3.511575
  H     -10.059749      8.757875      4.989494
  H      -9.189195      9.364155      7.242129
  H      -5.667706      6.976628      6.509995
  H      -6.013855      1.152128      5.924574
  H      -8.020632      4.656398      7.470458
  H      -9.942144      6.239836      7.343076
  H     -12.241615      5.377832      6.920853
  H     -10.680330      1.352427      6.722070
  N      -1.615242      2.058080      4.139391
  N      -0.810521      1.817257      3.273557
  H      -0.014944      2.478150      3.169717
74
Coordinates from ORCA-job orca E -13838.226883817728
  N      -1.797545      1.035928      6.660229
  Mo     -2.997219      2.194269      5.363010
  N      -4.589629      2.449266      6.725737
  C      -4.369946      3.536303      7.685667
  C      -2.910379      3.532573      8.084797
  N      -2.034574      3.581635      6.863657
  C      -0.665846      3.057779      7.177488
  C      -0.735071      1.553967      7.489828
  C      -1.988507      4.991358      6.317242
  C      -2.352548      5.016349      4.832921
  N      -3.448242      4.075143      4.618064
  H       0.229611      1.072784      7.267145
  H      -0.962609      1.365707      8.550391
  H      -0.046267      3.231202      6.288456
  H      -0.231708      3.618812      8.019520
  H      -2.649334      6.032283      4.535016
  H      -1.495606      4.705828      4.215959
  H      -2.725597      5.582987      6.874177
  H      -0.996052      5.424267      6.504316
  H      -5.010189      3.406451      8.570140
  H      -4.658447      4.499463      7.229548
  H      -2.691803      2.605298      8.627302
  H      -2.662783      4.381918      8.739622
  C      -2.249175     -0.151830      6.341443
  N      -3.297062      0.098416      5.523727
  C      -4.054437     -0.036567      4.418935
  O      -4.335281      1.133282      3.952135
  C      -4.532841     -1.276448      3.834280
  C      -5.275485     -1.243892      2.640652
  C      -5.726961     -2.436796      2.086473
  C      -5.447726     -3.658965      2.705620
  C      -4.709937     -3.676775      3.893771
  Br     -4.333631     -5.335413      4.740163
  C      -4.249605     -2.498873      4.468778
  C      -4.699988      4.525618      4.379920
  N      -5.041849      5.778984      4.420602
  C      -6.341112      6.097097      4.013379
  O      -6.824710      5.666220      2.966738
  C      -7.091888      7.015905      4.918975
  C      -8.326223      7.532775      4.502687
  C      -9.061043      8.349223      5.358728
  C      -8.588156      8.643306      6.641846
  C      -7.364059      8.109420      7.047336
  Br     -6.713254      8.480412      8.804408
  C      -6.603291      7.310535      6.199844
  C      -5.853422      1.998560      6.613657
  N      -6.852867      2.546669      7.250006
  C      -8.108340      1.950111      7.094923
  O      -8.253110      0.728473      6.998827
  C      -9.253498      2.902093      7.093223
  C      -9.063752      4.281340      7.267512
  C     -10.156598      5.145046      7.217683
  C     -11.442850      4.647524      6.999619
  C     -11.617450      3.270540      6.831829
  Br    -13.372410      2.587126      6.531253
  C     -10.542564      2.391476      6.875571
  H      -1.869368     -1.128621      6.665492
  H      -5.486760     -0.286929      2.164397
  H      -6.304808     -2.425636      1.161948
  H      -5.803216     -4.592950      2.270616
  H      -3.693426     -2.526728      5.405348
  H      -5.442152      3.740799      4.169456
  H      -8.693324      7.282284      3.507379
  H     -10.017697      8.761812      5.035345
  H      -9.164142      9.276027      7.317006
  H      -5.640366      6.913626      6.518145
  H      -6.013960      1.169351      5.910858
  H      -8.061061      4.666855      7.446911
  H     -10.010132      6.217742      7.348316
  H     -12.301458      5.317672      6.960634
  H     -10.676757      1.318646      6.740808
  N      -1.596657      2.041665      4.145896
  N      -0.780960      1.779851      3.296413
  H       0.021210      2.432977      3.193865
74
Coordinates from ORCA-job orca E -13838.226908934248
  N      -1.828272      1.060894      6.679705
  Mo     -2.992113      2.211518      5.342580
  N      -4.602416      2.507204      6.676831
  C      -4.387512      3.612968      7.617013
  C      -2.934891      3.599887      8.042511
  N      -2.037954      3.612517      6.836189
  C      -0.681271      3.077616      7.182420
  C      -0.774845      1.580473      7.519363
  C      -1.963719      5.011053      6.264857
  C      -2.304632      5.013919      4.775485
  N      -3.409423      4.083080      4.560947
  H       0.187139      1.082892      7.322800
  H      -1.024414      1.415198      8.578819
  H      -0.044765      3.229301      6.301462
  H      -0.255538      3.648074      8.022373
  H      -2.584924      6.028241      4.456738
  H      -1.443854      4.682529      4.174738
  H      -2.703050      5.621581      6.797815
  H      -0.969462      5.434859      6.462910
  H      -5.045849      3.510263      8.491488
  H      -4.654991      4.568879      7.133017
  H      -2.738297      2.681646      8.608931
  H      -2.688016      4.459860      8.683584
  C      -2.290088     -0.125916      6.373569
  N      -3.320170      0.122547      5.533007
  C      -4.060523     -0.022446      4.418092
  O      -4.317931      1.142156      3.925753
  C      -4.544653     -1.266757      3.847705
  C      -5.256643     -1.247754      2.635112
  C      -5.712885     -2.444795      2.094052
  C      -5.469069     -3.658009      2.745109
  C      -4.762030     -3.662032      3.951781
  Br     -4.434019     -5.307973      4.842273
  C      -4.297172     -2.479685      4.514262
  C      -4.654813      4.549489      4.314212
  N      -4.980219      5.805867      4.358023
  C      -6.278529      6.146385      3.962944
  O      -6.758785      5.768327      2.895525
  C      -7.029353      7.014484      4.916299
  C      -8.263868      7.553164      4.528230
  C      -9.003776      8.312780      5.430841
  C      -8.536822      8.525918      6.731797
  C      -7.313710      7.969696      7.108353
  Br     -6.682576      8.209810      8.894975
  C      -6.546752      7.229505      6.214885
  C      -5.862090      2.045767      6.571850
  N      -6.869211      2.595240      7.196941
  C      -8.111780      1.971721      7.051566
  O      -8.233244      0.747908      6.947162
  C      -9.278278      2.897913      7.074727
  C      -9.120767      4.275911      7.288228
  C     -10.235853      5.112516      7.274089
  C     -11.510513      4.590196      7.045351
  C     -11.651613      3.215887      6.833272
  Br    -13.390572      2.500784      6.516068
  C     -10.555237      2.362911      6.847052
  H      -1.931355     -1.101873      6.723382
  H      -5.440332     -0.297795      2.134039
  H      -6.266639     -2.443743      1.154807
  H      -5.828116     -4.595478      2.320677
  H      -3.765812     -2.497737      5.465381
  H      -5.404488      3.772108      4.102583
  H      -8.626260      7.363624      3.517739
  H      -9.960879      8.741838      5.131124
  H      -9.117938      9.111634      7.443986
  H      -5.587196      6.809296      6.514087
  H      -6.016944      1.202054      5.885174
  H      -8.125819      4.680109      7.471887
  H     -10.115314      6.182969      7.442187
  H     -12.385623      5.239651      7.034096
  H     -10.662616      1.291804      6.679615
  N      -1.574057      2.022214      4.153062
  N      -0.745534      1.735512      3.323880
  H       0.061639      2.382454      3.220225
74
Coordinates from ORCA-job orca E -13838.226951865396
  N      -1.829456      1.058101      6.674575
  Mo     -2.993690      2.215278      5.342604
  N      -4.604042      2.501539      6.678603
  C      -4.388536      3.601242      7.625288
  C      -2.935962      3.586826      8.049179
  N      -2.038998      3.609278      6.842738
  C      -0.682482      3.072048      7.187033
  C      -0.777137      1.573918      7.518098
  C      -1.964590      5.010485      6.278317
  C      -2.306526      5.019691      4.788561
  N      -3.411596      4.090474      4.568341
  H       0.185504      1.077225      7.322231
  H      -1.028681      1.403924      8.576295
  H      -0.045948      3.225790      6.306379
  H      -0.255649      3.638857      8.028910
  H      -2.585281      6.035516      4.473243
  H      -1.445132      4.689330      4.188612
  H      -2.700650      5.620798      6.816145
  H      -0.968585      5.430913      6.474403
  H      -5.045798      3.491895      8.499755
  H      -4.656836      4.560675      7.149377
  H      -2.737519      2.663796      8.606300
  H      -2.689757      4.441562      8.697510
  C      -2.293004     -0.127214      6.365475
  N      -3.323913      0.126028      5.527082
  C      -4.063628     -0.016452      4.411014
  O      -4.321827      1.149046      3.921434
  C      -4.546386     -1.260244      3.838102
  C      -5.257251     -1.240715      2.625053
  C      -5.712891     -2.437691      2.083150
  C      -5.469512     -3.651117      2.733914
  C      -4.763411     -3.655842      3.941243
  Br     -4.436604     -5.302081      4.831428
  C      -4.299210     -2.473627      4.504223
  C      -4.656382      4.559930      4.321909
  N      -4.978394      5.817206      4.366991
  C      -6.270129      6.167057      3.960962
  O      -6.738889      5.801399      2.883993
  C      -7.027669      7.035074      4.909953
  C      -8.253427      7.584886      4.510861
  C      -8.995583      8.349100      5.407942
  C      -8.538964      8.556369      6.713850
  C      -7.323505      7.990143      7.100660
  Br     -6.697630      8.237143      8.888181
  C      -6.555044      7.244124      6.213183
  C      -5.861667      2.032068      6.581892
  N      -6.866107      2.574557      7.216045
  C      -8.109996      1.949133      7.087406
  O      -8.229632      0.723437      7.006315
  C      -9.276537      2.874939      7.095698
  C      -9.114947      4.260747      7.243667
  C     -10.228854      5.098074      7.205507
  C     -11.507862      4.567690      7.025695
  C     -11.653985      3.184498      6.883894
  Br    -13.399108      2.456397      6.635223
  C     -10.558119      2.331304      6.916878
  H      -1.933236     -1.104591      6.709939
  H      -5.440751     -0.290530      2.124296
  H      -6.266070     -2.436586      1.143594
  H      -5.828489     -4.588254      2.308653
  H      -3.769043     -2.490872      5.456006
  H      -5.407388      3.785987      4.103248
  H      -8.607712      7.400120      3.496695
  H      -9.945690      8.787384      5.099398
  H      -9.121226      9.147244      7.420829
  H      -5.599690      6.819819      6.518641
  H      -6.015091      1.188766      5.894524
  H      -8.117657      4.672189      7.393706
  H     -10.104335      6.175589      7.318072
  H     -12.382529      5.217324      6.996771
  H     -10.670573      1.253432      6.804492
  N      -1.576197      2.026527      4.151583
  N      -0.750598      1.729541      3.323126
  H       0.063795      2.366991      3.218720
74
Coordinates from ORCA-job orca E -13838.226949443033
  N      -1.812472      1.050196      6.662737
  Mo     -2.996554      2.211094      5.351261
  N      -4.601019      2.479817      6.698565
  C      -4.383451      3.569827      7.655840
  C      -2.927247      3.560234      8.067432
  N      -2.039164      3.598299      6.854646
  C      -0.676473      3.067531      7.184649
  C      -0.758383      1.566242      7.503689
  C      -1.976694      5.004647      6.301477
  C      -2.324418      5.022665      4.813755
  N      -3.427851      4.091166      4.594832
  H       0.206241      1.077708      7.297251
  H      -1.001596      1.385613      8.562092
  H      -0.047800      3.233220      6.300527
  H      -0.247700      3.630459      8.028129
  H      -2.608230      6.039219      4.505476
  H      -1.464633      4.698879      4.207632
  H      -2.715279      5.604875      6.847055
  H      -0.982965      5.430397      6.497790
  H      -5.031388      3.445796      8.535475
  H      -4.664690      4.532688      7.194672
  H      -2.718789      2.633068      8.614061
  H      -2.680748      4.410185      8.721951
  C      -2.272528     -0.135303      6.348988
  N      -3.312078      0.119319      5.521660
  C      -4.060776     -0.020808      4.411363
  O      -4.329310      1.146263      3.931495
  C      -4.542054     -1.264075      3.836024
  C      -5.255836     -1.242763      2.624706
  C      -5.710431     -2.439220      2.080810
  C      -5.463725     -3.653819      2.728184
  C      -4.755052     -3.660167      3.933920
  Br     -4.425263     -5.307779      4.820583
  C      -4.291152     -2.478591      4.498625
  C      -4.672104      4.556236      4.340381
  N      -4.995728      5.813943      4.373117
  C      -6.287870      6.158136      3.961790
  O      -6.759324      5.774514      2.892264
  C      -7.042150      7.043372      4.897253
  C      -8.277108      7.572819      4.498266
  C      -9.020555      8.345252      5.387207
  C      -8.556409      8.580929      6.685502
  C      -7.331231      8.036193      7.072099
  Br     -6.699488      8.312716      8.853196
  C      -6.560938      7.283966      6.191776
  C      -5.860147      2.016084      6.595830
  N      -6.862269      2.558356      7.233601
  C      -8.109505      1.942490      7.097235
  O      -8.238382      0.717915      7.014911
  C      -9.268128      2.878602      7.099284
  C      -9.094823      4.262330      7.254777
  C     -10.200701      5.110015      7.212356
  C     -11.482835      4.592283      7.018021
  C     -11.640372      3.211413      6.867430
  Br    -13.389825      2.501373      6.599278
  C     -10.552783      2.347815      6.906568
  H      -1.904871     -1.113414      6.682841
  H      -5.442037     -0.291657      2.126679
  H      -6.265419     -2.436756      1.142322
  H      -5.822224     -4.590557      2.301674
  H      -3.759147     -2.497607      5.449341
  H      -5.421053      3.778881      4.126829
  H      -8.637814      7.364263      3.490954
  H      -9.978496      8.766362      5.078915
  H      -9.140428      9.176598      7.386969
  H      -5.599209      6.874943      6.497849
  H      -6.016695      1.179627      5.900974
  H      -8.094390      4.663342      7.413560
  H     -10.067623      6.185614      7.333039
  H     -12.350961      5.250458      6.985056
  H     -10.674088      1.271666      6.787720
  N      -1.591266      2.036558      4.144850
  N      -0.776092      1.750396      3.302282
  H       0.034099      2.392254      3.192258
74
Coordinates from ORCA-job orca E -13838.226980522735
  N      -1.833957      1.066141      6.674221
  Mo     -2.994572      2.223020      5.337791
  N      -4.610463      2.512574      6.667341
  C      -4.397259      3.611079      7.615926
  C      -2.945581      3.597673      8.043022
  N      -2.044124      3.617521      6.839737
  C      -0.688892      3.080036      7.189404
  C      -0.785100      1.582448      7.521494
  C      -1.965273      5.017710      6.273759
  C      -2.295735      5.022711      4.782018
  N      -3.404521      4.098135      4.559767
  H       0.178048      1.084965      7.330039
  H      -1.040760      1.413580      8.578894
  H      -0.049779      3.232776      6.310438
  H      -0.264924      3.647876      8.032010
  H      -2.567324      6.038367      4.460111
  H      -1.431966      4.685000      4.189490
  H      -2.705907      5.628573      6.804656
  H      -0.970836      5.438355      6.477341
  H      -5.054855      3.498716      8.489910
  H      -4.668845      4.570706      7.142541
  H      -2.748567      2.675255      8.601746
  H      -2.701227      4.453245      8.690960
  C      -2.300224     -0.118700      6.367774
  N      -3.328448      0.135686      5.526281
  C      -4.065143     -0.010417      4.408822
  O      -4.318746      1.153650      3.914033
  C      -4.549035     -1.256121      3.840904
  C      -5.245634     -1.243025      2.619553
  C      -5.702544     -2.441968      2.083091
  C      -5.475316     -3.650946      2.747873
  C      -4.783837     -3.649082      3.963547
  Br     -4.481076     -5.288777      4.874206
  C      -4.317779     -2.464888      4.520944
  C      -4.644928      4.574158      4.302214
  N      -4.957362      5.833765      4.338700
  C      -6.245872      6.196866      3.932831
  O      -6.710653      5.855652      2.846565
  C      -7.002972      7.047884      4.897376
  C      -8.234421      7.596428      4.513592
  C      -8.979868      8.335440      5.428985
  C      -8.522071      8.517095      6.738211
  C      -7.300847      7.953037      7.109064
  Br     -6.677905      8.154012      8.903373
  C      -6.528120      7.234922      6.203024
  C      -5.866153      2.039530      6.570278
  N      -6.872273      2.579074      7.204788
  C      -8.112748      1.947226      7.080396
  O      -8.227418      0.720768      7.002392
  C      -9.283732      2.867903      7.092612
  C      -9.127247      4.254800      7.238556
  C     -10.245484      5.086660      7.208380
  C     -11.523072      4.550268      7.035830
  C     -11.663618      3.166625      6.894195
  Br    -13.406982      2.431283      6.655535
  C     -10.563642      2.318403      6.921396
  H      -1.944670     -1.096308      6.715961
  H      -5.416746     -0.296305      2.107948
  H      -6.244155     -2.445844      1.136823
  H      -5.835740     -4.589590      2.327209
  H      -3.799522     -2.477214      5.479327
  H      -5.399391      3.803030      4.085854
  H      -8.590490      7.429561      3.496912
  H      -9.934579      8.772255      5.132740
  H      -9.107814      9.086476      7.459807
  H      -5.568625      6.812209      6.497115
  H      -6.017451      1.195209      5.883821
  H      -8.130106      4.670472      7.379768
  H     -10.125726      6.164703      7.321594
  H     -12.400663      5.196167      7.012479
  H     -10.671857      1.239865      6.810357
  N      -1.576184      2.024680      4.150639
  N      -0.752301      1.718527      3.323567
  H       0.063713      2.353036      3.213748
74
Coordinates from ORCA-job orca E -13838.226989609653
  N      -1.839702      1.070556      6.676900
  Mo     -2.995004      2.225484      5.334229
  N      -4.613033      2.519592      6.660091
  C      -4.401275      3.618909      7.607888
  C      -2.950398      3.605901      8.037516
  N      -2.046652      3.622301      6.835983
  C      -0.692682      3.084198      7.189277
  C      -0.790885      1.587261      7.524050
  C      -1.965628      5.021184      6.267351
  C      -2.289153      5.021918      4.774124
  N      -3.399402      4.099260      4.550556
  H       0.171873      1.088514      7.333885
  H      -1.047128      1.420148      8.581586
  H      -0.051764      3.234323      6.311158
  H      -0.269543      3.653318      8.031424
  H      -2.556316      6.037130      4.447181
  H      -1.423554      4.679291      4.187298
  H      -2.709130      5.632875      6.793305
  H      -0.972307      5.442919      6.474226
  H      -5.059645      3.507005      8.481426
  H      -4.673104      4.578081      7.133787
  H      -2.754685      2.685163      8.599421
  H      -2.706937      4.463367      8.683268
  C      -2.307016     -0.114434      6.372771
  N      -3.333045      0.139212      5.528293
  C      -4.066403     -0.009165      4.408879
  O      -4.317227      1.153842      3.910057
  C      -4.549950     -1.255788      3.842694
  C      -5.243793     -1.244892      2.619779
  C      -5.700292     -2.444714      2.084911
  C      -5.475352     -3.652380      2.752817
  C      -4.786660     -3.648353      3.970089
  Br     -4.487141     -5.286278      4.884906
  C      -4.321070     -2.463239      4.525894
  C      -4.639114      4.578285      4.294106
  N      -4.948662      5.838289      4.330508
  C      -6.236191      6.206308      3.927120
  O      -6.699391      5.877614      2.836417
  C      -6.994629      7.047074      4.899789
  C      -8.226150      7.598856      4.520979
  C      -8.971279      8.330351      5.442652
  C      -8.513475      8.501103      6.753368
  C      -7.292493      7.933334      7.119393
  Br     -6.667159      8.122332      8.914255
  C      -6.520129      7.222552      6.207293
  C      -5.868228      2.045436      6.562311
  N      -6.875259      2.583712      7.196593
  C      -8.114839      1.949521      7.072857
  O      -8.227170      0.722909      6.993426
  C      -9.288000      2.867368      7.088524
  C      -9.134429      4.254870      7.232504
  C     -10.254791      5.083804      7.205270
  C     -11.531787      4.544013      7.038869
  C     -11.669501      3.159828      6.899684
  Br    -13.412054      2.419602      6.669755
  C     -10.567211      2.314426      6.922934
  H      -1.953356     -1.091596      6.724113
  H      -5.413228     -0.299200      2.105723
  H      -6.239792     -2.450321      1.137445
  H      -5.835432     -4.591685      2.333325
  H      -3.804852     -2.473639      5.485404
  H      -5.395357      3.808785      4.078201
  H      -8.582422      7.441360      3.502890
  H      -9.925567      8.770374      5.149787
  H      -9.098751      9.065241      7.479457
  H      -5.559505      6.799551      6.497208
  H      -6.017962      1.200926      5.875748
  H      -8.137862      4.673149      7.369412
  H     -10.137434      6.162448      7.315435
  H     -12.411121      5.187617      7.018089
  H     -10.673257      1.235459      6.813323
  N      -1.572717      2.020418      4.152433
  N      -0.746293      1.709326      3.329790
  H       0.070951      2.342298      3.220200
74
Coordinates from ORCA-job orca E -13838.227001872869
  N      -1.850614      1.081138      6.680791
  Mo     -2.996622      2.232269      5.326691
  N      -4.619185      2.534609      6.645185
  C      -4.410192      3.634471      7.592684
  C      -2.960598      3.622674      8.026598
  N      -2.052610      3.633318      6.828252
  C      -0.700914      3.094581      7.188562
  C      -0.802807      1.598958      7.528553
  C      -1.967624      5.029769      6.254601
  C      -2.275605      5.021093      4.758287
  N      -3.389773      4.103311      4.532474
  H       0.159442      1.097930      7.341686
  H      -1.061045      1.435333      8.586153
  H      -0.056506      3.240070      6.312179
  H      -0.279899      3.666349      8.029956
  H      -2.532375      6.035216      4.419843
  H      -1.406420      4.666887      4.184057
  H      -2.718185      5.642286      6.769400
  H      -0.977327      5.454569      6.469836
  H      -5.069587      3.521993      8.465512
  H      -4.683529      4.593194      7.118683
  H      -2.766804      2.704769      8.593684
  H      -2.718969      4.483314      8.668849
  C      -2.320562     -0.104115      6.381720
  N      -3.342292      0.148250      5.531639
  C      -4.069506     -0.005226      4.408876
  O      -4.314558      1.155448      3.901665
  C      -4.553166     -1.253970      3.847489
  C      -5.238368     -1.248807      2.619700
  C      -5.695024     -2.450636      2.089466
  C      -5.478908     -3.654604      2.766864
  C      -4.798962     -3.644847      3.989023
  Br     -4.512047     -5.277634      4.916860
  C      -4.333248     -2.457638      4.540241
  C      -4.627192      4.589842      4.276132
  N      -4.928314      5.851225      4.308782
  C      -6.213726      6.231980      3.912113
  O      -6.675280      5.930118      2.813288
  C      -6.971847      7.052429      4.902592
  C      -8.204627      7.610309      4.537079
  C      -8.948447      8.323449      5.474045
  C      -8.488417      8.470055      6.786957
  C      -7.266274      7.896380      7.139571
  Br     -6.636058      8.052845      8.935956
  C      -6.495410      7.203600      6.212544
  C      -5.873110      2.057187      6.546709
  N      -6.881987      2.591762      7.181333
  C      -8.118242      1.950551      7.059636
  O      -8.223596      0.723369      6.978670
  C      -9.297320      2.860778      7.079970
  C      -9.152168      4.249755      7.218996
  C     -10.278304      5.070780      7.196393
  C     -11.552829      4.521844      7.040605
  C     -11.682081      3.136406      6.906733
  Br    -13.421133      2.383180      6.692869
  C     -10.573727      2.298710      6.924414
  H      -1.970985     -1.080420      6.739436
  H      -5.401171     -0.306004      2.098262
  H      -6.227774     -2.460726      1.138222
  H      -5.839156     -4.595444      2.350966
  H      -3.823978     -2.463218      5.503499
  H      -5.388081      3.823986      4.063623
  H      -8.563153      7.472549      3.516913
  H      -9.903576      8.768149      5.191118
  H      -9.072791      9.019953      7.524596
  H      -5.532926      6.778070      6.492462
  H      -6.019857      1.212629      5.859655
  H      -8.157594      4.674923      7.348754
  H     -10.167881      6.150563      7.301928
  H     -12.436706      5.159327      7.024327
  H     -10.673151      1.218814      6.818126
  N      -1.568323      2.012630      4.154289
  N      -0.739208      1.689538      3.339010
  H       0.080892      2.318410      3.226978
74
Coordinates from ORCA-job orca E -13838.227006731542
  N      -1.858528      1.088623      6.683120
  Mo     -2.998765      2.236685      5.321212
  N      -4.624141      2.545950      6.634817
  C      -4.416530      3.645754      7.582455
  C      -2.967542      3.634174      8.018871
  N      -2.057357      3.640940      6.822217
  C      -0.706933      3.102141      7.186746
  C      -0.811119      1.607509      7.530687
  C      -1.970179      5.035592      6.244931
  C      -2.266789      5.019891      4.746614
  N      -3.383644      4.105525      4.519092
  H       0.150712      1.104902      7.345804
  H      -1.070376      1.446708      8.588453
  H      -0.060407      3.244692      6.311430
  H      -0.287333      3.675879      8.027506
  H      -2.515960      6.033068      4.399757
  H      -1.395131      4.657360      4.181558
  H      -2.726385      5.648194      6.751230
  H      -0.982547      5.463295      6.466759
  H      -5.076973      3.533332      8.454539
  H      -4.689649      4.604421      7.108394
  H      -2.775168      2.717886      8.588961
  H      -2.726607      4.496580      8.659080
  C      -2.329946     -0.096868      6.387722
  N      -3.349719      0.153969      5.534767
  C      -4.072037     -0.003562      4.409317
  O      -4.313376      1.155107      3.895854
  C      -4.554668     -1.254228      3.851303
  C      -5.231997     -1.254014      2.619142
  C      -5.687689     -2.457649      2.092189
  C      -5.478384     -3.658532      2.777163
  C      -4.806297     -3.643825      4.003607
  Br     -4.528909     -5.272339      4.941756
  C      -4.341662     -2.454727      4.551662
  C      -4.619492      4.597409      4.263096
  N      -4.914504      5.859826      4.292995
  C      -6.199219      6.248711      3.902188
  O      -6.660638      5.964548      2.798811
  C      -6.956197      7.054708      4.905430
  C      -8.192664      7.612099      4.551832
  C      -8.935589      8.310427      5.500574
  C      -8.470608      8.443450      6.813232
  C      -7.244312      7.871255      7.153518
  Br     -6.606138      8.009187      8.948629
  C      -6.474864      7.192702      6.214973
  C      -5.877463      2.067121      6.535449
  N      -6.887510      2.599406      7.170228
  C      -8.121826      1.954285      7.048164
  O      -8.223108      0.726977      6.963780
  C      -9.304416      2.859958      7.072770
  C      -9.164910      4.249194      7.215260
  C     -10.294708      5.065298      7.197103
  C     -11.567229      4.511353      7.042484
  C     -11.690800      3.125806      6.905115
  Br    -13.426893      2.365388      6.693139
  C     -10.578715      2.292937      6.918202
  H      -1.982151     -1.072374      6.749356
  H      -5.389582     -0.313610      2.091815
  H      -6.214339     -2.471613      1.137603
  H      -5.837886     -4.600777      2.363812
  H      -3.838869     -2.456194      5.518332
  H      -5.383757      3.834181      4.053227
  H      -8.555140      7.485194      3.531642
  H      -9.894003      8.753930      5.227023
  H      -9.054290      8.981729      7.559921
  H      -5.509603      6.767940      6.486103
  H      -6.022444      1.222852      5.847720
  H      -8.171933      4.678281      7.344553
  H     -10.188889      6.145248      7.305597
  H     -12.453836      5.145119      7.029904
  H     -10.673794      1.212935      6.809211
  N      -1.566842      2.007064      4.154914
  N      -0.735208      1.676803      3.345076
  H       0.086512      2.303418      3.232111
74
Coordinates from ORCA-job orca E -13838.227010004684
  N      -1.861693      1.092795      6.684136
  Mo     -2.999950      2.238999      5.318785
  N      -4.626557      2.551012      6.630200
  C      -4.419699      3.650216      7.578624
  C      -2.970861      3.639042      8.015852
  N      -2.060104      3.644972      6.819613
  C      -0.709831      3.106808      7.185532
  C      -0.814352      1.612547      7.531281
  C      -1.972889      5.038884      6.240757
  C      -2.263250      5.019348      4.741287
  N      -3.381369      4.106546      4.512795
  H       0.147379      1.109511      7.347018
  H      -1.073751      1.453125      8.589199
  H      -0.062605      3.248531      6.310597
  H      -0.291006      3.681533      8.026022
  H      -2.508448      6.031872      4.389735
  H      -1.390182      4.652490      4.181254
  H      -2.732916      5.650697      6.742229
  H      -0.987283      5.469060      6.466863
  H      -5.080923      3.537483      8.450045
  H      -4.692272      4.609091      7.104793
  H      -2.778654      2.723146      8.586524
  H      -2.730389      4.501853      8.655734
  C      -2.333527     -0.093074      6.390490
  N      -3.352613      0.156676      5.536547
  C      -4.073021     -0.002758      4.410156
  O      -4.313114      1.154983      3.893982
  C      -4.555555     -1.254315      3.854091
  C      -5.230129     -1.256449      2.620414
  C      -5.685981     -2.460895      2.095472
  C      -5.479528     -3.660281      2.783936
  C      -4.810121     -3.643225      4.011793
  Br     -4.536596     -5.269699      4.954622
  C      -4.345431     -2.453266      4.557944
  C      -4.616590      4.601025      4.257306
  N      -4.908312      5.864024      4.285044
  C      -6.193502      6.256439      3.898726
  O      -6.656738      5.979200      2.794471
  C      -6.947930      7.056708      4.908476
  C      -8.188489      7.610356      4.563412
  C      -8.929370      8.301774      5.518787
  C      -8.457741      8.432250      6.829374
  C      -7.226887      7.864718      7.160786
  Br     -6.578607      7.999803      8.952464
  C      -6.459943      7.192616      6.215636
  C      -5.879665      2.071738      6.529851
  N      -6.890433      2.602689      7.164560
  C      -8.123625      1.955493      7.041904
  O      -8.222554      0.728055      6.956507
  C      -9.308181      2.858644      7.067014
  C      -9.172281      4.248046      7.211105
  C     -10.304265      5.061261      7.193664
  C     -11.575300      4.504355      7.037678
  C     -11.695259      3.118688      6.898505
  Br    -13.429144      2.353919      6.684515
  C     -10.581038      2.288687      6.911269
  H      -1.986303     -1.068072      6.754046
  H      -5.385462     -0.317200      2.090379
  H      -6.210539     -2.476680      1.139767
  H      -5.839189     -4.603173      2.372203
  H      -3.845013     -2.452838      5.525843
  H      -5.382693      3.839042      4.049697
  H      -8.555862      7.485498      3.544720
  H      -9.891412      8.741610      5.252148
  H      -9.039805      8.965034      7.581248
  H      -5.491731      6.770755      6.480309
  H      -6.023790      1.228000      5.841352
  H      -8.180502      4.679698      7.341384
  H     -10.201296      6.141279      7.304039
  H     -12.463442      5.135988      7.025537
  H     -10.673332      1.208589      6.801046
  N      -1.567099      2.004979      4.154392
  N      -0.736253      1.670015      3.345670
  H       0.086901      2.294336      3.230457
74
Coordinates from ORCA-job orca E -13838.227011708022
  N      -1.861771      1.093880      6.683745
  Mo     -3.000918      2.239163      5.318336
  N      -4.627351      2.551739      6.629681
  C      -4.420392      3.650430      7.578705
  C      -2.971282      3.639408      8.015480
  N      -2.061167      3.645909      6.818730
  C      -0.710356      3.108527      7.183794
  C      -0.813911      1.614252      7.529869
  C      -1.975079      5.039664      6.239643
  C      -2.263744      5.018951      4.739903
  N      -3.381878      4.106191      4.511220
  H       0.147855      1.111516      7.345014
  H      -1.072498      1.455168      8.588028
  H      -0.063670      3.250651      6.308533
  H      -0.291392      3.683477      8.024076
  H      -2.508112      6.031182      4.386962
  H      -1.390179      4.651173      4.181207
  H      -2.736794      5.650592      6.739633
  H      -0.990515      5.471391      6.467354
  H      -5.082023      3.537652      8.449742
  H      -4.692157      4.609586      7.104958
  H      -2.778636      2.723195      8.585482
  H      -2.730757      4.501886      8.655784
  C      -2.332996     -0.092326      6.390485
  N      -3.353165      0.156422      5.537595
  C      -4.073464     -0.003529      4.411177
  O      -4.313905      1.153839      3.894396
  C      -4.555824     -1.255511      3.855876
  C      -5.230639     -1.258591      2.622325
  C      -5.686491     -2.463443      2.098327
  C      -5.479716     -3.662331      2.787571
  C      -4.809955     -3.644359      4.015217
  Br     -4.535766     -5.270195      4.958980
  C      -4.345351     -2.453965      4.560483
  C      -4.617287      4.601239      4.257009
  N      -4.908115      5.864404      4.284630
  C      -6.194186      6.257181      3.900747
  O      -6.659417      5.979900      2.797367
  C      -6.946332      7.057268      4.912247
  C      -8.190162      7.606397      4.571728
  C      -8.929189      8.296476      5.529516
  C      -8.452118      8.430290      6.837811
  C      -7.217714      7.867772      7.164491
  Br     -6.561453      8.008053      8.952805
  C      -6.452776      7.196921      6.216821
  C      -5.880603      2.072801      6.528964
  N      -6.891474      2.603380      7.163713
  C      -8.124536      1.956136      7.040010
  O      -8.223165      0.728662      6.954773
  C      -9.309210      2.859126      7.063212
  C      -9.174207      4.248431      7.208346
  C     -10.306542      5.061253      7.188886
  C     -11.576969      4.504032      7.029506
  C     -11.696041      3.118398      6.889100
  Br    -13.428978      2.353010      6.669805
  C     -10.581584      2.288849      6.904197
  H      -1.984634     -1.066986      6.753899
  H      -5.386109     -0.319715      2.091668
  H      -6.211309     -2.479960      1.142777
  H      -5.839404     -4.605549      2.376610
  H      -3.844818     -2.452792      5.528323
  H      -5.384004      3.839613      4.050372
  H      -8.561420      7.478790      3.554792
  H      -9.894083      8.732355      5.266717
  H      -9.032785      8.961826      7.591651
  H      -5.482153      6.778463      6.477856
  H      -6.024815      1.229460      5.839954
  H      -8.182989      4.680710      7.341046
  H     -10.204196      6.141198      7.300446
  H     -12.465264      5.135407      7.015480
  H     -10.673215      1.208782      6.793267
  N      -1.569075      2.004915      4.152679
  N      -0.738297      1.670989      3.343494
  H       0.084730      2.295524      3.228585
74
Coordinates from ORCA-job orca E -13838.227012622965
  N      -1.861712      1.094944      6.684034
  Mo     -3.000931      2.239448      5.318174
  N      -4.627579      2.551818      6.629004
  C      -4.421028      3.650868      7.577818
  C      -2.972031      3.640400      8.014880
  N      -2.061735      3.647032      6.818238
  C      -0.710775      3.110065      7.183377
  C      -0.813833      1.615838      7.529850
  C      -1.975944      5.040529      6.238653
  C      -2.264148      5.019066      4.738757
  N      -3.382059      4.106039      4.510122
  H       0.148020      1.113220      7.345212
  H      -1.072392      1.457224      8.588093
  H      -0.064195      3.252167      6.308031
  H      -0.291870      3.685275      8.023519
  H      -2.508536      6.031085      4.385252
  H      -1.390338      4.651176      4.180502
  H      -2.738070      5.651486      6.737998
  H      -0.991669      5.472701      6.466766
  H      -5.083297      3.538446      8.448366
  H      -4.692313      4.609860      7.103383
  H      -2.779152      2.724158      8.584766
  H      -2.731937      4.502896      8.655299
  C      -2.332418     -0.091578      6.390862
  N      -3.352607      0.156500      5.537909
  C      -4.073254     -0.003605      4.411768
  O      -4.313988      1.153650      3.894825
  C      -4.556205     -1.255660      3.857159
  C      -5.233005     -1.258945      2.624702
  C      -5.689589     -2.463885      2.101551
  C      -5.481566     -3.662687      2.790559
  C      -4.809767     -3.644544      4.017089
  Br     -4.533824     -5.270291      4.960508
  C      -4.344443     -2.454051      4.561507
  C      -4.617757      4.601101      4.257043
  N      -4.908466      5.864247      4.285905
  C      -6.195150      6.257210      3.903869
  O      -6.662455      5.978932      2.801623
  C      -6.944963      7.058413      4.916149
  C      -8.189512      7.607323      4.577908
  C      -8.926404      8.297977      5.536952
  C      -8.446551      8.432276      6.844186
  C      -7.211465      7.869960      7.168573
  Br     -6.551589      8.010663      8.955496
  C      -6.448475      7.198781      6.219534
  C      -5.880735      2.072541      6.528381
  N      -6.891952      2.602955      7.162646
  C      -8.124585      1.954989      7.039392
  O      -8.222435      0.727252      6.956698
  C      -9.309732      2.857357      7.059858
  C      -9.175661      4.247097      7.201028
  C     -10.308541      5.059188      7.178989
  C     -11.578549      4.500775      7.020696
  C     -11.696677      3.114647      6.884176
  Br    -13.429077      2.347509      6.666405
  C     -10.581760      2.285858      6.902052
  H      -1.983992     -1.065999      6.754857
  H      -5.389381     -0.320122      2.094216
  H      -6.215998     -2.480529      1.146881
  H      -5.841878     -4.605978      2.380316
  H      -3.842283     -2.452798      5.528501
  H      -5.384660      3.839622      4.050624
  H      -8.562792      7.479126      3.561789
  H      -9.891862      8.733762      5.276071
  H      -9.025728      8.963972      7.599065
  H      -5.477246      6.780495      6.478605
  H      -6.024787      1.228878      5.839722
  H      -8.184818      4.680565      7.332773
  H     -10.206863      6.139483      7.287590
  H     -12.467237      5.131541      7.004589
  H     -10.672595      1.205424      6.794117
  N      -1.569632      2.005426      4.151695
  N      -0.740596      1.670357      3.341233
  H       0.083134      2.293686      3.224868
74
Coordinates from ORCA-job orca E -13838.227013157530
  N      -1.861610      1.095189      6.684057
  Mo     -3.001233      2.239224      5.318331
  N      -4.627654      2.551595      6.629184
  C      -4.421043      3.651226      7.577395
  C      -2.972080      3.640973      8.014427
  N      -2.061860      3.647390      6.817753
  C      -0.710777      3.110569      7.182624
  C      -0.813420      1.616385      7.529313
  C      -1.976128      5.040651      6.237700
  C      -2.264853      5.018891      4.737900
  N      -3.382582      4.105604      4.509615
  H       0.148439      1.113859      7.344521
  H      -1.071615      1.458006      8.587696
  H      -0.064553      3.252592      6.306997
  H      -0.291585      3.685926      8.022518
  H      -2.509637      6.030845      4.384495
  H      -1.391116      4.651254      4.179374
  H      -2.737854      5.651985      6.737217
  H      -0.991661      5.472717      6.465200
  H      -5.083514      3.539372      8.447853
  H      -4.692132      4.609968      7.102299
  H      -2.779043      2.724814      8.584438
  H      -2.732065      4.503623      8.654646
  C      -2.331818     -0.091506      6.390874
  N      -3.352495      0.156048      5.538335
  C      -4.073406     -0.004107      4.412358
  O      -4.314443      1.153067      3.895463
  C      -4.556430     -1.256253      3.857954
  C      -5.234476     -1.259632      2.626190
  C      -5.691086     -2.464673      2.103292
  C      -5.481872     -3.663504      2.791881
  C      -4.808844     -3.645294      4.017749
  Br     -4.531297     -5.271090      4.960616
  C      -4.343462     -2.454698      4.561873
  C      -4.618607      4.600566      4.257890
  N      -4.909614      5.863648      4.288853
  C      -6.196652      6.256466      3.907652
  O      -6.665409      5.976916      2.806337
  C      -6.945001      7.059038      4.919897
  C      -8.189422      7.608677      4.582353
  C      -8.924877      8.300584      5.541618
  C      -8.443925      8.435048      6.848423
  C      -7.209097      7.871810      7.172191
  Br     -6.547819      8.012718      8.958563
  C      -6.447318      7.199649      6.222857
  C      -5.880779      2.072035      6.529092
  N      -6.892084      2.602622      7.163031
  C      -8.124568      1.954329      7.040399
  O      -8.222101      0.726370      6.960538
  C      -9.309828      2.856555      7.057932
  C      -9.176012      4.246732      7.194733
  C     -10.309027      5.058579      7.169667
  C     -11.578903      4.499470      7.012854
  C     -11.696762      3.112874      6.880814
  Br    -13.429046      2.344764      6.665247
  C     -10.581746      2.284346      6.901568
  H      -1.982889     -1.065760      6.754854
  H      -5.391771     -0.320772      2.096029
  H      -6.218469     -2.481377      1.149157
  H      -5.842218     -4.606873      2.381844
  H      -3.840239     -2.453415      5.528317
  H      -5.385495      3.839234      4.050884
  H      -8.563556      7.480149      3.566594
  H      -9.890081      8.737263      5.281274
  H      -9.022084      8.967632      7.603459
  H      -5.475962      6.781138      6.481098
  H      -6.024832      1.227822      5.841078
  H      -8.185340      4.680915      7.325414
  H     -10.207506      6.139253      7.274561
  H     -12.467713      5.129992      6.994432
  H     -10.672306      1.203555      6.796967
  N      -1.570733      2.005559      4.150718
  N      -0.742330      1.671111      3.339394
  H       0.081430      2.294369      3.222883
74
Coordinates from ORCA-job orca E -13838.227014367469
  N      -1.861776      1.095366      6.684001
  Mo     -3.001824      2.239071      5.318522
  N      -4.627895      2.551543      6.629587
  C      -4.421090      3.651574      7.577313
  C      -2.972108      3.641490      8.014079
  N      -2.062085      3.647620      6.817295
  C      -0.710891      3.110897      7.181867
  C      -0.813224      1.616747      7.528698
  C      -1.976378      5.040717      6.236848
  C      -2.265442      5.018646      4.737131
  N      -3.383216      4.105346      4.509164
  H       0.148606      1.114307      7.343546
  H      -1.070918      1.458401      8.587221
  H      -0.065027      3.252835      6.305953
  H      -0.291417      3.686400      8.021513
  H      -2.510361      6.030576      4.383745
  H      -1.391805      4.650976      4.178496
  H      -2.737766      5.652323      6.736549
  H      -0.991716      5.472689      6.463711
  H      -5.083310      3.539953      8.448020
  H      -4.692554      4.610092      7.101999
  H      -2.778833      2.725542      8.584375
  H      -2.732074      4.504411      8.653929
  C      -2.331659     -0.091440      6.390833
  N      -3.352886      0.155812      5.538821
  C      -4.073805     -0.004574      4.412841
  O      -4.315273      1.152470      3.895953
  C      -4.556419     -1.256917      3.858480
  C      -5.234581     -1.260561      2.626786
  C      -5.690689     -2.465790      2.103878
  C      -5.480896     -3.664551      2.792409
  C      -4.807813     -3.646080      4.018252
  Br     -4.529572     -5.271772      4.961088
  C      -4.342882     -2.455295      4.562348
  C      -4.619396      4.600388      4.258551
  N      -4.910554      5.863458      4.291292
  C      -6.197807      6.256248      3.910793
  O      -6.667954      5.975864      2.810287
  C      -6.944914      7.059874      4.923156
  C      -8.189093      7.610439      4.586220
  C      -8.923317      8.303394      5.545687
  C      -8.441572      8.437800      6.852201
  C      -7.207071      7.873521      7.175438
  Br     -6.544614      8.014414      8.961387
  C      -6.446398      7.200483      6.225861
  C      -5.880999      2.071775      6.529901
  N      -6.892331      2.602605      7.163589
  C      -8.124709      1.953988      7.041631
  O      -8.221931      0.725831      6.964597
  C      -9.310154      2.856011      7.056518
  C      -9.176590      4.246677      7.188718
  C     -10.309791      5.058169      7.160920
  C     -11.579573      4.498248      7.006177
  C     -11.697159      3.111191      6.878925
  Br    -13.429388      2.342009      6.666631
  C     -10.581950      2.282996      6.902188
  H      -1.982214     -1.065600      6.754592
  H      -5.392372     -0.321747      2.096686
  H      -6.218126     -2.482702      1.149776
  H      -5.840831     -4.608068      2.382347
  H      -3.839533     -2.453829      5.528728
  H      -5.386331      3.839254      4.050974
  H      -8.563961      7.481817      3.570743
  H      -9.888181      8.741071      5.285720
  H      -9.018817      8.971203      7.607349
  H      -5.474977      6.781683      6.483397
  H      -6.025001      1.227096      5.842450
  H      -8.186024      4.681535      7.317953
  H     -10.208495      6.139240      7.261861
  H     -12.468546      5.128475      6.985747
  H     -10.672222      1.201835      6.801114
  N      -1.572033      2.005225      4.150032
  N      -0.744633      1.670490      3.337826
  H       0.079244      2.293418      3.220398
74
Coordinates from ORCA-job orca E -13838.227014260809
  N      -1.862008      1.095485      6.683725
  Mo     -3.002718      2.238938      5.318701
  N      -4.628311      2.551678      6.630167
  C      -4.421156      3.651851      7.577620
  C      -2.972027      3.641851      8.013838
  N      -2.062407      3.647715      6.816761
  C      -0.711034      3.111135      7.180895
  C      -0.813068      1.617009      7.527846
  C      -1.976880      5.040726      6.236019
  C      -2.266076      5.018274      4.736373
  N      -3.384060      4.105122      4.508733
  H       0.148725      1.114674      7.342186
  H      -1.070175      1.458586      8.586504
  H      -0.065557      3.253054      6.304690
  H      -0.291305      3.686797      8.020297
  H      -2.510905      6.030175      4.382828
  H      -1.392553      4.650303      4.177783
  H      -2.738193      5.652355      6.735793
  H      -0.992152      5.472796      6.462441
  H      -5.082785      3.540176      8.448808
  H      -4.693274      4.610251      7.102487
  H      -2.778458      2.726144      8.584423
  H      -2.731819      4.505036      8.653282
  C      -2.331664     -0.091400      6.390616
  N      -3.353684      0.155671      5.539451
  C      -4.074410     -0.005044      4.413337
  O      -4.316369      1.151855      3.896473
  C      -4.556276     -1.257659      3.858905
  C      -5.233391     -1.261747      2.626637
  C      -5.688655     -2.467224      2.103562
  C      -5.479097     -3.665786      2.792515
  C      -4.807126     -3.646855      4.018962
  Br     -4.529327     -5.272252      4.962428
  C      -4.342999     -2.455819      4.563210
  C      -4.620262      4.600442      4.259021
  N      -4.911292      5.863567      4.292864
  C      -6.198687      6.256506      3.913107
  O      -6.670074      5.975793      2.813234
  C      -6.944681      7.060848      4.925798
  C      -8.188717      7.612175      4.589582
  C      -8.921879      8.305857      5.549332
  C      -8.439337      8.440210      6.855558
  C      -7.205005      7.875154      7.178126
  Br     -6.541269      8.016041      8.963623
  C      -6.445368      7.201466      6.228225
  C      -5.881425      2.071805      6.530861
  N      -6.892675      2.602878      7.164482
  C      -8.124967      1.953931      7.043074
  O      -8.221883      0.725625      6.968310
  C      -9.310630      2.855715      7.055714
  C      -9.177352      4.246798      7.184092
  C     -10.310750      5.057899      7.153864
  C     -11.580403      4.497209      7.000680
  C     -11.697687      3.109790      6.877420
  Br    -13.429761      2.339640      6.667561
  C     -10.582244      2.281948      6.902936
  H      -1.981499     -1.065508      6.753824
  H      -5.391050     -0.323088      2.096222
  H      -6.215222     -2.484494      1.148985
  H      -5.838349     -4.609498      2.382304
  H      -3.840532     -2.453998      5.530052
  H      -5.387375      3.839536      4.051223
  H      -8.564353      7.483549      3.574385
  H      -9.886549      8.744229      5.289814
  H      -9.015786      8.974171      7.610915
  H      -5.473929      6.782309      6.485110
  H      -6.025426      1.226803      5.843809
  H      -8.186879      4.682196      7.312241
  H     -10.209745      6.139296      7.251536
  H     -12.469528      5.127159      6.978447
  H     -10.672202      1.200484      6.804808
  N      -1.573607      2.004537      4.149501
  N      -0.747037      1.669431      3.336606
  H       0.076711      2.292322      3.218066
74
Coordinates from ORCA-job orca E -13838.227014894910
  N      -1.861886      1.095167      6.683244
  Mo     -3.003608      2.238570      5.319089
  N      -4.628599      2.551359      6.631227
  C      -4.420994      3.651356      7.578743
  C      -2.971597      3.641358      8.014143
  N      -2.062623      3.647300      6.816563
  C      -0.710959      3.110940      7.179992
  C      -0.812573      1.616766      7.526846
  C      -1.977584      5.040395      6.235846
  C      -2.267160      5.017880      4.736310
  N      -3.385255      4.104754      4.508960
  H       0.149209      1.114634      7.340541
  H      -1.069062      1.458087      8.585611
  H      -0.065922      3.253080      6.303502
  H      -0.290994      3.686653      8.019239
  H      -2.512098      6.029779      4.382827
  H      -1.393799      4.649857      4.177504
  H      -2.738928      5.651753      6.735884
  H      -0.992869      5.472682      6.461919
  H      -5.081874      3.539355      8.450483
  H      -4.693757      4.609800      7.104110
  H      -2.777659      2.725736      8.584728
  H      -2.731091      4.504606      8.653407
  C      -2.331290     -0.091777      6.390000
  N      -3.354295      0.155266      5.539956
  C      -4.074821     -0.005658      4.413672
  O      -4.317501      1.151166      3.897068
  C      -4.555736     -1.258504      3.858940
  C      -5.231532     -1.262929      2.625943
  C      -5.685777     -2.468621      2.102478
  C      -5.476532     -3.667048      2.791769
  C      -4.805921     -3.647756      4.018948
  Br     -4.528602     -5.272954      4.962893
  C      -4.342797     -2.456503      4.563599
  C      -4.621479      4.600149      4.259820
  N      -4.912504      5.863316      4.294103
  C      -6.200027      6.256089      3.914733
  O      -6.672307      5.974569      2.815451
  C      -6.945286      7.061395      4.927263
  C      -8.189178      7.613130      4.591199
  C      -8.921703      8.307728      5.550770
  C      -8.438679      8.442689      6.856762
  C      -7.204453      7.877289      7.179178
  Br     -6.539915      8.019023      8.964334
  C      -6.445503      7.202664      6.229430
  C      -5.881826      2.071721      6.532071
  N      -6.892873      2.603125      7.165745
  C      -8.125297      1.954305      7.044452
  O      -8.222326      0.725956      6.970847
  C      -9.310859      2.856244      7.055726
  C      -9.177385      4.247522      7.182023
  C     -10.310669      5.058700      7.150232
  C     -11.580360      4.497899      6.997627
  C     -11.697837      3.110325      6.876542
  Br    -13.429953      2.340109      6.667570
  C     -10.582475      2.282385      6.903560
  H      -1.980229     -1.065911      6.752279
  H      -5.388963     -0.324383      2.095265
  H      -6.211272     -2.486171      1.147315
  H      -5.834974     -4.610931      2.381242
  H      -3.841475     -2.454396      5.531037
  H      -5.388677      3.839308      4.052055
  H      -8.565306      7.484061      3.576236
  H      -9.886270      8.746358      5.291298
  H      -9.014643      8.977331      7.611999
  H      -5.474215      6.783095      6.486235
  H      -6.025988      1.226681      5.845105
  H      -8.186834      4.682876      7.309762
  H     -10.209589      6.140247      7.246156
  H     -12.469380      5.127955      6.974195
  H     -10.672528      1.200782      6.807075
  N      -1.575088      2.003987      4.149251
  N      -0.749222      1.668817      3.335657
  H       0.074140      2.292018      3.216024
