65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.162402867367
  N      -4.170265     -4.758843      2.006667
  C      -4.284530     -5.986465      1.269352
  C      -2.885066     -6.685433      1.256488
  N      -2.431502     -7.076221      2.545745
  C      -3.194790     -8.048497      3.259653
  C      -3.880240     -7.434065      4.502545
  N      -4.527919     -6.188646      4.147628
  Mo     -4.141164     -4.087918      3.885370
  N      -2.381461     -4.772200      4.305766
  C      -1.184549     -5.125112      3.575111
  C      -1.203508     -6.613263      3.109092
  H      -0.293303     -4.963063      4.184727
  H      -1.125192     -4.461460      2.709785
  H      -0.965972     -7.249004      3.963876
  H      -0.395626     -6.706299      2.373986
  H      -4.614257     -8.135551      4.899333
  H      -3.131501     -7.262197      5.284508
  H      -3.953850     -8.466482      2.597456
  H      -2.551157     -8.864005      3.607491
  H      -4.575079     -5.794860      0.234732
  H      -5.043104     -6.627205      1.724314
  H      -2.159084     -6.008044      0.802093
  H      -2.992680     -7.568129      0.612747
  C      -3.605072     -3.695005      1.380601
  C      -3.604786     -3.332992      0.027117
  C      -2.991727     -2.145757     -0.320970
  C      -2.356982     -1.379544      0.652146
  C      -2.371331     -1.804760      1.977454
  C      -1.564161     -1.175189      3.034107
  O      -1.176537     -1.824935      4.007798
  C      -1.253057      0.264370      2.918150
  O      -1.384132      1.034122      2.014416
  Br     -0.551677      0.909307      4.648960
  N      -3.019098     -2.941320      2.328029
  C      -5.865670     -6.072031      4.207156
  C      -6.903899     -6.984164      4.443014
  C      -8.199350     -6.521260      4.326059
  C      -8.445718     -5.198117      3.967131
  C      -7.374079     -4.336268      3.771796
  C      -7.596260     -2.934846      3.360895
  O      -8.709858     -2.441142      3.188668
  C      -6.377694     -2.189759      3.187253
  O      -5.213616     -2.619092      3.390731
  Br     -6.563901     -0.354151      2.673271
  N      -6.111106     -4.774954      3.931154
  C      -2.515390     -5.030571      5.629266
  C      -1.616798     -5.546882      6.569596
  C      -2.093528     -5.818254      7.838082
  C      -3.434801     -5.600122      8.131932
  C      -4.277464     -5.042743      7.172925
  C      -5.697328     -4.844552      7.535675
  O      -6.234651     -5.489305      8.431308
  C      -6.435097     -3.803521      6.802908
  O      -6.000802     -2.975416      6.034564
  Br     -8.327510     -3.807823      7.259849
  N      -3.809978     -4.739034      5.942986
  H      -4.096664     -3.941061     -0.713100
  H      -2.986476     -1.818150     -1.348529
  H      -1.831110     -0.479036      0.384410
  H      -6.705657     -8.012464      4.691659
  H      -9.027450     -7.191387      4.494440
  H      -9.444402     -4.816455      3.832075
  H      -0.590437     -5.729977      6.299996
  H      -1.435778     -6.224367      8.589885
  H      -3.853357     -5.845807      9.094361
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.181465244688
  N      -4.160190     -4.773239      1.965789
  C      -4.263664     -6.011794      1.235887
  C      -2.871369     -6.722470      1.229705
  N      -2.414315     -7.103194      2.531084
  C      -3.180040     -8.075975      3.257144
  C      -3.887103     -7.455518      4.484293
  N      -4.549745     -6.221448      4.123874
  Mo     -4.153080     -4.103102      3.864737
  N      -2.373642     -4.786301      4.303977
  C      -1.176803     -5.134027      3.568011
  C      -1.183359     -6.623282      3.096510
  H      -0.281129     -4.963922      4.180853
  H      -1.119582     -4.466919      2.701079
  H      -0.940395     -7.258637      3.957569
  H      -0.363243     -6.714504      2.362395
  H      -4.620689     -8.165042      4.887183
  H      -3.142547     -7.270401      5.273576
  H      -3.934711     -8.509031      2.589970
  H      -2.530858     -8.892833      3.618864
  H      -4.553467     -5.824684      0.193101
  H      -5.026515     -6.651625      1.691205
  H      -2.140864     -6.045708      0.769680
  H      -2.978067     -7.613207      0.580572
  C      -3.590432     -3.707100      1.352052
  C      -3.572315     -3.346726     -0.005763
  C      -2.954231     -2.151582     -0.340106
  C      -2.340564     -1.372720      0.649564
  C      -2.375681     -1.795697      1.980235
  C      -1.603732     -1.151307      3.064532
  O      -1.241842     -1.796149      4.050652
  C      -1.299209      0.315471      2.944460
  O      -1.418402      1.057176      2.012135
  Br     -0.637898      1.027708      4.676767
  N      -3.016724     -2.942299      2.312696
  C      -5.886415     -6.102539      4.172432
  C      -6.932458     -7.015922      4.401835
  C      -8.231598     -6.544809      4.269704
  C      -8.477302     -5.215262      3.908336
  C      -7.401588     -4.348855      3.724944
  C      -7.622588     -2.937158      3.320488
  O      -8.749834     -2.456677      3.144431
  C      -6.400344     -2.174500      3.164938
  O      -5.229634     -2.607729      3.373234
  Br     -6.578919     -0.335324      2.658220
  N      -6.137794     -4.797319      3.895659
  C      -2.521764     -5.042970      5.628784
  C      -1.618601     -5.567682      6.562122
  C      -2.090527     -5.850540      7.836093
  C      -3.429395     -5.626247      8.143597
  C      -4.279559     -5.042447      7.197876
  C      -5.681936     -4.805312      7.624139
  O      -6.200135     -5.474598      8.517030
  C      -6.402330     -3.650065      7.008764
  O      -5.931884     -2.780215      6.319550
  Br     -8.278106     -3.556644      7.562652
  N      -3.823276     -4.744416      5.952666
  H      -4.053895     -3.962298     -0.758927
  H      -2.932774     -1.820566     -1.375505
  H      -1.816503     -0.460345      0.389160
  H      -6.735778     -8.052625      4.654241
  H      -9.068814     -7.219545      4.432398
  H      -9.481483     -4.829337      3.766267
  H      -0.585136     -5.749195      6.283437
  H      -1.422718     -6.266095      8.586643
  H      -3.840694     -5.870049      9.118195
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.193341314589
  N      -4.154663     -4.778095      1.933455
  C      -4.259152     -6.028288      1.216646
  C      -2.880452     -6.757837      1.207527
  N      -2.406609     -7.129442      2.516889
  C      -3.170646     -8.099151      3.264592
  C      -3.886255     -7.473360      4.481944
  N      -4.568860     -6.253697      4.125538
  Mo     -4.149618     -4.114963      3.864481
  N      -2.336761     -4.805757      4.309315
  C      -1.153950     -5.149953      3.551205
  C      -1.163246     -6.637944      3.069801
  H      -0.244947     -4.976651      4.154681
  H      -1.107976     -4.477795      2.683768
  H      -0.907067     -7.276145      3.931892
  H      -0.341543     -6.731331      2.327236
  H      -4.613732     -8.190251      4.901479
  H      -3.136428     -7.274873      5.268615
  H      -3.927200     -8.546715      2.599962
  H      -2.514085     -8.917503      3.632433
  H      -4.557217     -5.846633      0.168402
  H      -5.025505     -6.661472      1.680760
  H      -2.145528     -6.087550      0.733909
  H      -2.996156     -7.655723      0.556091
  C      -3.582343     -3.711133      1.333364
  C      -3.555191     -3.350185     -0.028918
  C      -2.930146     -2.148448     -0.348991
  C      -2.328406     -1.360549      0.654195
  C      -2.376181     -1.784504      1.989451
  C      -1.633410     -1.133507      3.101227
  O      -1.294379     -1.773136      4.093716
  C      -1.330870      0.364602      2.984159
  O      -1.441669      1.078081      2.027241
  Br     -0.701205      1.126205      4.715451
  N      -3.009354     -2.939135      2.304500
  C      -5.901046     -6.122909      4.182812
  C      -6.959344     -7.028735      4.422036
  C      -8.259842     -6.535844      4.299702
  C      -8.502818     -5.197354      3.944975
  C      -7.419949     -4.334040      3.755416
  C      -7.637268     -2.908817      3.367806
  O      -8.781284     -2.441060      3.210636
  C      -6.414323     -2.130451      3.210630
  O      -5.233204     -2.571921      3.400983
  Br     -6.586821     -0.287190      2.720595
  N      -6.157463     -4.805158      3.913223
  C      -2.496345     -5.054367      5.637622
  C      -1.596317     -5.577015      6.579699
  C      -2.076122     -5.852530      7.862723
  C      -3.418139     -5.622279      8.171784
  C      -4.262858     -5.038761      7.212067
  C      -5.675221     -4.785122      7.604953
  O      -6.218077     -5.431605      8.499149
  C      -6.393281     -3.635390      6.902046
  O      -5.884450     -2.824906      6.182020
  Br     -8.312048     -3.529712      7.335179
  N      -3.803541     -4.749799      5.970344
  H      -4.033623     -3.969106     -0.791486
  H      -2.898010     -1.811133     -1.389867
  H      -1.806262     -0.438580      0.399060
  H      -6.768774     -8.074519      4.672922
  H      -9.107489     -7.208097      4.470408
  H      -9.511026     -4.799475      3.816537
  H      -0.554925     -5.761522      6.303561
  H      -1.404619     -6.266399      8.621830
  H      -3.834952     -5.860738      9.152307
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.200907913915
  N      -4.143799     -4.787809      1.898145
  C      -4.242216     -6.042370      1.192487
  C      -2.874788     -6.783712      1.194688
  N      -2.399458     -7.150194      2.505423
  C      -3.162836     -8.114749      3.260318
  C      -3.890961     -7.492751      4.469546
  N      -4.588325     -6.286885      4.114044
  Mo     -4.154034     -4.138073      3.852876
  N      -2.320285     -4.828672      4.312086
  C      -1.149141     -5.171418      3.543083
  C      -1.157250     -6.654162      3.053502
  H      -0.234886     -4.997774      4.137501
  H      -1.109954     -4.495951      2.678440
  H      -0.896868     -7.296241      3.910529
  H      -0.336759     -6.746580      2.312578
  H      -4.606624     -8.217391      4.895341
  H      -3.144901     -7.282854      5.256112
  H      -3.910269     -8.571217      2.592308
  H      -2.506414     -8.928494      3.632265
  H      -4.537688     -5.867627      0.142872
  H      -5.014504     -6.667854      1.656113
  H      -2.132191     -6.123939      0.719272
  H      -2.991849     -7.680728      0.546592
  C      -3.565235     -3.719630      1.313345
  C      -3.515305     -3.358012     -0.049165
  C      -2.889210     -2.154214     -0.354186
  C      -2.320459     -1.357125      0.659465
  C      -2.396356     -1.779117      1.993454
  C      -1.709692     -1.111723      3.132131
  O      -1.404578     -1.728307      4.143248
  C      -1.419045      0.398372      3.015178
  O      -1.501511      1.091325      2.044046
  Br     -0.855155      1.172343      4.758169
  N      -3.012815     -2.943435      2.293623
  C      -5.916588     -6.150782      4.172715
  C      -6.981758     -7.048086      4.415296
  C      -8.277149     -6.543667      4.295102
  C      -8.515200     -5.204861      3.946050
  C      -7.428026     -4.346292      3.758652
  C      -7.640020     -2.916256      3.387539
  O      -8.787234     -2.456707      3.238088
  C      -6.425623     -2.125842      3.240545
  O      -5.240693     -2.560894      3.417986
  Br     -6.608078     -0.282926      2.768424
  N      -6.172633     -4.829111      3.909929
  C      -2.486796     -5.073287      5.636553
  C      -1.593588     -5.601229      6.583362
  C      -2.080105     -5.875820      7.863955
  C      -3.419600     -5.632427      8.172500
  C      -4.248715     -5.031825      7.210196
  C      -5.654939     -4.734637      7.590067
  O      -6.238772     -5.370892      8.457400
  C      -6.307548     -3.510134      6.921689
  O      -5.732857     -2.684745      6.278456
  Br     -8.226786     -3.332141      7.337160
  N      -3.790353     -4.756649      5.972484
  H      -3.975868     -3.978028     -0.818175
  H      -2.837010     -1.816434     -1.391855
  H      -1.807689     -0.429884      0.414289
  H      -6.797901     -8.093196      4.664092
  H      -9.126679     -7.209616      4.467301
  H      -9.519553     -4.800932      3.825477
  H      -0.553506     -5.788435      6.312975
  H      -1.413859     -6.292879      8.622695
  H      -3.839702     -5.861795      9.151313
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.206447519540
  N      -4.132790     -4.793652      1.866015
  C      -4.228540     -6.051186      1.170525
  C      -2.871823     -6.806578      1.185245
  N      -2.398233     -7.170637      2.495595
  C      -3.163767     -8.127219      3.255316
  C      -3.899921     -7.506879      4.459446
  N      -4.606695     -6.309642      4.104580
  Mo     -4.155538     -4.158744      3.839492
  N      -2.307043     -4.848961      4.312911
  C      -1.147325     -5.196191      3.533738
  C      -1.157304     -6.674780      3.038872
  H      -0.226101     -5.024373      4.117106
  H      -1.113797     -4.519217      2.669943
  H      -0.893702     -7.321485      3.890826
  H      -0.338359     -6.767364      2.298714
  H      -4.604108     -8.238781      4.890532
  H      -3.156579     -7.288746      5.245752
  H      -3.903721     -8.589333      2.583642
  H      -2.510725     -8.939131      3.632018
  H      -4.519695     -5.884461      0.118942
  H      -5.009312     -6.667165      1.632877
  H      -2.118665     -6.160154      0.708864
  H      -2.993015     -7.703103      0.540876
  C      -3.543084     -3.725659      1.294255
  C      -3.464214     -3.365274     -0.067498
  C      -2.836023     -2.161507     -0.359673
  C      -2.303332     -1.355268      0.662965
  C      -2.412171     -1.774006      1.994150
  C      -1.787088     -1.089052      3.156532
  O      -1.522306     -1.683790      4.189005
  C      -1.503821      0.427351      3.035914
  O      -1.553563      1.105223      2.054350
  Br     -1.022302      1.211632      4.792734
  N      -3.014104     -2.947889      2.282042
  C      -5.932216     -6.166413      4.168078
  C      -7.004003     -7.052172      4.417257
  C      -8.293307     -6.535961      4.305171
  C      -8.523891     -5.197188      3.963065
  C      -7.430364     -4.347195      3.773308
  C      -7.634628     -2.913633      3.419471
  O      -8.780524     -2.451993      3.279502
  C      -6.425021     -2.120636      3.279656
  O      -5.238547     -2.549134      3.440326
  Br     -6.617707     -0.275967      2.827923
  N      -6.181756     -4.842131      3.912741
  C      -2.474393     -5.085807      5.632867
  C      -1.586411     -5.616389      6.585008
  C      -2.075170     -5.883453      7.862944
  C      -3.411550     -5.627057      8.173191
  C      -4.228751     -5.018646      7.208746
  C      -5.630415     -4.694008      7.583780
  O      -6.241533     -5.319883      8.432638
  C      -6.252266     -3.439559      6.922549
  O      -5.650223     -2.613118      6.307263
  Br     -8.184342     -3.275280      7.273230
  N      -3.771718     -4.756198      5.970694
  H      -3.905486     -3.988032     -0.843387
  H      -2.759851     -1.825676     -1.395016
  H      -1.797894     -0.423385      0.426993
  H      -6.827669     -8.097626      4.663649
  H      -9.145734     -7.194520      4.482218
  H      -9.524464     -4.784830      3.853933
  H      -0.547432     -5.807598      6.319280
  H      -1.411796     -6.301365      8.621461
  H      -3.832358     -5.846501      9.152550
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.210768714718
  N      -4.122236     -4.800191      1.836101
  C      -4.216429     -6.059321      1.146953
  C      -2.868222     -6.827205      1.174101
  N      -2.399354     -7.191488      2.484674
  C      -3.169094     -8.140590      3.246846
  C      -3.908783     -7.520169      4.448523
  N      -4.620655     -6.327522      4.093654
  Mo     -4.157171     -4.181028      3.822896
  N      -2.298363     -4.867312      4.308427
  C      -1.146898     -5.220891      3.521413
  C      -1.159235     -6.697344      3.025636
  H      -0.218962     -5.050444      4.094432
  H      -1.117795     -4.544638      2.656514
  H      -0.893331     -7.347410      3.874300
  H      -0.340870     -6.790178      2.285835
  H      -4.603854     -8.258232      4.883221
  H      -3.166915     -7.296548      5.234524
  H      -3.904497     -8.605549      2.572303
  H      -2.520702     -8.953077      3.628487
  H      -4.501170     -5.899762      0.092551
  H      -5.005968     -6.666931      1.606250
  H      -2.104523     -6.193004      0.698134
  H      -2.994214     -7.723731      0.532156
  C      -3.518684     -3.732703      1.276265
  C      -3.406764     -3.374635     -0.083850
  C      -2.777608     -2.169767     -0.363637
  C      -2.284023     -1.353617      0.669151
  C      -2.427955     -1.769165      1.996843
  C      -1.867647     -1.066567      3.179967
  O      -1.651247     -1.643249      4.233670
  C      -1.589693      0.452270      3.056922
  O      -1.597630      1.120289      2.067898
  Br     -1.190210      1.244806      4.825866
  N      -3.016139     -2.953678      2.272251
  C      -5.945313     -6.178996      4.162968
  C      -7.021352     -7.055445      4.419066
  C      -8.306858     -6.530421      4.316981
  C      -8.531330     -5.190833      3.981238
  C      -7.432049     -4.348471      3.787059
  C      -7.629912     -2.912209      3.448904
  O      -8.773376     -2.443072      3.317618
  C      -6.420541     -2.121163      3.316528
  O      -5.232858     -2.544179      3.461681
  Br     -6.622272     -0.270946      2.889309
  N      -6.187312     -4.852815      3.913816
  C      -2.464075     -5.095538      5.625942
  C      -1.579681     -5.626653      6.584301
  C      -2.069710     -5.883109      7.860582
  C      -3.404401     -5.612869      8.171905
  C      -4.212062     -5.002374      7.203818
  C      -5.610722     -4.657699      7.574662
  O      -6.240514     -5.271918      8.414737
  C      -6.208219     -3.384550      6.917011
  O      -5.583335     -2.545557      6.342713
  Br     -8.139211     -3.211332      7.252900
  N      -3.755181     -4.752594      5.963953
  H      -3.826228     -4.001949     -0.867515
  H      -2.674900     -1.836825     -1.397069
  H      -1.785605     -0.416307      0.443000
  H      -6.850118     -8.101849      4.662918
  H      -9.161626     -7.183511      4.499738
  H      -9.529233     -4.770831      3.883875
  H      -0.541133     -5.822464      6.322479
  H      -1.408586     -6.300694      8.620484
  H      -3.825632     -5.821621      9.152813
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.214514482554
  N      -4.113412     -4.807006      1.810068
  C      -4.206700     -6.066901      1.123718
  C      -2.865409     -6.845806      1.161246
  N      -2.402738     -7.211712      2.473028
  C      -3.178144     -8.154012      3.236476
  C      -3.917680     -7.531556      4.437317
  N      -4.631116     -6.340386      4.082320
  Mo     -4.159372     -4.203511      3.805086
  N      -2.293554     -4.882569      4.298929
  C      -1.147668     -5.243802      3.506774
  C      -1.162659     -6.719961      3.013875
  H      -0.214226     -5.073712      4.071260
  H      -1.121505     -4.570165      2.639389
  H      -0.896043     -7.371590      3.861258
  H      -0.343862     -6.813837      2.274631
  H      -4.606815     -8.273630      4.874562
  H      -3.175974     -7.304745      5.222693
  H      -3.912079     -8.619105      2.560380
  H      -2.535305     -8.969050      3.622501
  H      -4.484448     -5.912753      0.066439
  H      -5.004077     -6.667683      1.579186
  H      -2.092534     -6.221943      0.686345
  H      -2.996716     -7.742428      0.520465
  C      -3.495003     -3.740753      1.260893
  C      -3.348565     -3.386026     -0.096680
  C      -2.718862     -2.178989     -0.364060
  C      -2.264832     -1.353263      0.679654
  C      -2.443614     -1.765821      2.003420
  C      -1.946742     -1.047671      3.203786
  O      -1.783444     -1.611624      4.274951
  C      -1.665780      0.469648      3.078785
  O      -1.631197      1.130697      2.085040
  Br     -1.353682      1.276221      4.856727
  N      -3.019370     -2.960459      2.265855
  C      -5.956248     -6.188480      4.158312
  C      -7.034282     -7.058409      4.421161
  C      -8.318090     -6.526698      4.330317
  C      -8.537789     -5.185259      4.000736
  C      -7.434193     -4.348962      3.800554
  C      -7.626288     -2.910210      3.476945
  O      -8.766874     -2.431096      3.353629
  C      -6.413223     -2.123722      3.352108
  O      -5.224403     -2.544266      3.482926
  Br     -6.619519     -0.265396      2.951999
  N      -6.190950     -4.860492      3.914085
  C      -2.455778     -5.101415      5.616666
  C      -1.572454     -5.631598      6.579250
  C      -2.061591     -5.876406      7.855865
  C      -3.394733     -5.592522      8.169206
  C      -4.196940     -4.981731      7.198839
  C      -5.591759     -4.620866      7.571141
  O      -6.231437     -5.227998      8.407837
  C      -6.169534     -3.329771      6.927411
  O      -5.530581     -2.487937      6.373234
  Br     -8.107966     -3.169449      7.208298
  N      -3.741413     -4.744787      5.955151
  H      -3.744976     -4.018569     -0.888264
  H      -2.588631     -1.849113     -1.395295
  H      -1.772700     -0.410298      0.463904
  H      -6.866034     -8.106040      4.661944
  H      -9.174512     -7.175838      4.519091
  H      -9.533773     -4.758483      3.915501
  H      -0.534451     -5.832019      6.318701
  H      -1.401596     -6.293126      8.617231
  H      -3.814348     -5.790522      9.152889
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.217942554998
  N      -4.106229     -4.815030      1.786027
  C      -4.197571     -6.075225      1.099767
  C      -2.861541     -6.862887      1.146322
  N      -2.406185     -7.230621      2.460351
  C      -3.187993     -8.167075      3.224161
  C      -3.925792     -7.541462      4.424757
  N      -4.639206     -6.350097      4.069452
  Mo     -4.163588     -4.227187      3.785230
  N      -2.292419     -4.894574      4.284201
  C      -1.149414     -5.263494      3.490158
  C      -1.166088     -6.740833      3.003324
  H      -0.212241     -5.091774      4.048623
  H      -1.124798     -4.594197      2.618972
  H      -0.900625     -7.392094      3.851572
  H      -0.345625     -6.836629      2.265507
  H      -4.611560     -8.285864      4.863736
  H      -3.183507     -7.312566      5.209303
  H      -3.922393     -8.630601      2.547272
  H      -2.550835     -8.985569      3.613943
  H      -4.467926     -5.924707      0.039661
  H      -5.001488     -6.671199      1.550797
  H      -2.081066     -6.246986      0.673207
  H      -2.997314     -7.759637      0.505840
  C      -3.473233     -3.750563      1.247007
  C      -3.291121     -3.399997     -0.106954
  C      -2.661529     -2.189588     -0.360968
  C      -2.247384     -1.355182      0.693958
  C      -2.460018     -1.765315      2.013431
  C      -2.023540     -1.034953      3.228820
  O      -1.916625     -1.591510      4.312380
  C      -1.734756      0.478706      3.106133
  O      -1.650489      1.134518      2.110835
  Br     -1.496396      1.297895      4.889556
  N      -3.024756     -2.969044      2.261921
  C      -5.965812     -6.197345      4.152424
  C      -7.043499     -7.063815      4.421451
  C      -8.327265     -6.527530      4.342033
  C      -8.543991     -5.183824      4.018462
  C      -7.438092     -4.351306      3.811710
  C      -7.625004     -2.910113      3.502279
  O      -8.762691     -2.420855      3.386430
  C      -6.406127     -2.128919      3.386533
  O      -5.216059     -2.549641      3.503832
  Br     -6.612506     -0.261094      3.016828
  N      -6.194762     -4.867571      3.911984
  C      -2.450388     -5.102865      5.604364
  C      -1.566177     -5.629405      6.569811
  C      -2.053157     -5.861227      7.848742
  C      -3.384866     -5.565151      8.163922
  C      -4.185079     -4.957692      7.190869
  C      -5.575765     -4.582463      7.566190
  O      -6.220629     -5.184564      8.403026
  C      -6.142419     -3.285271      6.925333
  O      -5.491045     -2.431651      6.405225
  Br     -8.077659     -3.110066      7.208599
  N      -3.731789     -4.733915      5.943064
  H      -3.663005     -4.038024     -0.906617
  H      -2.503035     -1.862275     -1.389313
  H      -1.760985     -0.406458      0.489235
  H      -6.876179     -8.112764      4.658719
  H      -9.184530     -7.174371      4.536450
  H      -9.538919     -4.751719      3.945163
  H      -0.528618     -5.833560      6.308851
  H      -1.393389     -6.274964      8.612410
  H      -3.801497     -5.751617      9.151378
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.221033533224
  N      -4.101502     -4.824107      1.765970
  C      -4.189976     -6.083815      1.077081
  C      -2.857650     -6.877723      1.130907
  N      -2.410327     -7.247410      2.447674
  C      -3.198979     -8.179037      3.210668
  C      -3.933622     -7.549791      4.411520
  N      -4.645814     -6.356959      4.056201
  Mo     -4.170102     -4.251327      3.765436
  N      -2.295062     -4.903405      4.265532
  C      -1.152534     -5.280281      3.473212
  C      -1.170558     -6.759852      2.995059
  H      -0.213898     -5.105456      4.028703
  H      -1.127264     -4.617199      2.597046
  H      -0.909260     -7.408947      3.846272
  H      -0.347378     -6.859338      2.260181
  H      -4.618824     -8.294286      4.851395
  H      -3.190021     -7.320125      5.194847
  H      -3.935576     -8.638770      2.533502
  H      -2.567577     -9.001641      3.602497
  H      -4.453084     -5.934045      0.014779
  H      -4.998803     -6.677208      1.523135
  H      -2.071346     -6.267112      0.660511
  H      -2.996495     -7.774164      0.490049
  C      -3.454667     -3.761743      1.236813
  C      -3.237568     -3.415553     -0.112446
  C      -2.609063     -2.200834     -0.352409
  C      -2.233280     -1.359437      0.712622
  C      -2.477117     -1.767660      2.027668
  C      -2.094386     -1.027694      3.255268
  O      -2.042518     -1.579475      4.346420
  C      -1.790650      0.479742      3.136178
  O      -1.661683      1.130718      2.141628
  Br     -1.625118      1.314928      4.921653
  N      -3.032688     -2.978831      2.262106
  C      -5.974560     -6.205627      4.145990
  C      -7.049974     -7.071277      4.420131
  C      -8.334640     -6.531895      4.352194
  C      -8.550078     -5.186068      4.035018
  C      -7.443935     -4.355256      3.821330
  C      -7.625445     -2.911471      3.525555
  O      -8.760056     -2.412932      3.416502
  C      -6.399895     -2.135847      3.420077
  O      -5.209018     -2.560100      3.524901
  Br     -6.600785     -0.258582      3.084029
  N      -6.199901     -4.874321      3.908462
  C      -2.448087     -5.100056      5.589597
  C      -1.561004     -5.621502      6.555079
  C      -2.043732     -5.840679      7.838140
  C      -3.373071     -5.534163      8.156087
  C      -4.174769     -4.930691      7.181776
  C      -5.560256     -4.542763      7.563056
  O      -6.204199     -5.140898      8.404241
  C      -6.112446     -3.232405      6.940235
  O      -5.449609     -2.378736      6.435679
  Br     -8.053494     -3.056852      7.179272
  N      -3.726132     -4.719876      5.929516
  H      -3.584244     -4.058526     -0.919820
  H      -2.423095     -1.875316     -1.376888
  H      -1.752090     -0.405373      0.519009
  H      -6.882255     -8.121339      4.653194
  H      -9.191902     -7.177553      4.551563
  H      -9.544477     -4.750186      3.973623
  H      -0.524546     -5.828911      6.291193
  H      -1.383220     -6.250867      8.603427
  H      -3.784882     -5.709470      9.147841
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.223692969999
  N      -4.098882     -4.834143      1.747254
  C      -4.183255     -6.092740      1.054406
  C      -2.853601     -6.890755      1.115272
  N      -2.414321     -7.261769      2.434959
  C      -3.209345     -8.189775      3.196304
  C      -3.940785     -7.558029      4.397706
  N      -4.652831     -6.364246      4.042941
  Mo     -4.179217     -4.275935      3.745707
  N      -2.299559     -4.909451      4.245205
  C      -1.156534     -5.294096      3.456746
  C      -1.175627     -6.776284      2.988256
  H      -0.218019     -5.115129      4.011399
  H      -1.129154     -4.638394      2.574805
  H      -0.921223     -7.422030      3.844030
  H      -0.348745     -6.881401      2.257972
  H      -4.626430     -8.301689      4.838297
  H      -3.195495     -7.327671      5.179370
  H      -3.948710     -8.644434      2.518672
  H      -2.583016     -9.016575      3.588060
  H      -4.439383     -5.941268     -0.009502
  H      -4.995888     -6.685278      1.494921
  H      -2.062598     -6.283395      0.648478
  H      -2.993307     -7.786792      0.473863
  C      -3.438984     -3.772841      1.229088
  C      -3.188099     -3.430169     -0.114512
  C      -2.562449     -2.210228     -0.339672
  C      -2.222731     -1.363850      0.733565
  C      -2.494251     -1.771925      2.043799
  C      -2.155653     -1.026540      3.281835
  O      -2.152954     -1.574881      4.376334
  C      -1.831081      0.474382      3.168252
  O      -1.657144      1.119064      2.176160
  Br     -1.713930      1.319363      4.954039
  N      -3.043012     -2.988609      2.264354
  C      -5.983628     -6.215736      4.138649
  C      -7.055954     -7.081913      4.417223
  C      -8.341568     -6.540067      4.360149
  C      -8.557431     -5.192983      4.049223
  C      -7.452333     -4.362398      3.828635
  C      -7.628304     -2.915891      3.545540
  O      -8.760452     -2.410775      3.441727
  C      -6.397622     -2.144361      3.452497
  O      -5.206409     -2.573905      3.546004
  Br     -6.590247     -0.259280      3.153564
  N      -6.208231     -4.883369      3.903350
  C      -2.447710     -5.091967      5.573103
  C      -1.556520     -5.605618      6.537760
  C      -2.033145     -5.810628      7.826218
  C      -3.359523     -5.496377      8.147473
  C      -4.165465     -4.900542      7.171434
  C      -5.546280     -4.502224      7.559207
  O      -6.189169     -5.097738      8.403225
  C      -6.093592     -3.189320      6.940189
  O      -5.422070     -2.327433      6.462958
  Br     -8.034283     -3.003181      7.178415
  N      -3.723347     -4.702428      5.914949
  H      -3.509014     -4.077295     -0.929327
  H      -2.350562     -1.885268     -1.359421
  H      -1.746133     -0.405079      0.550923
  H      -6.887440     -8.132893      4.645985
  H      -9.198300     -7.185292      4.563826
  H      -9.551768     -4.754912      3.999172
  H      -0.521558     -5.816113      6.269903
  H      -1.370493     -6.215059      8.592909
  H      -3.765425     -5.659818      9.143863
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.225938437703
  N      -4.098271     -4.844418      1.729569
  C      -4.177696     -6.101084      1.031850
  C      -2.850082     -6.901776      1.100180
  N      -2.418893     -7.273721      2.422584
  C      -3.219309     -8.199653      3.181401
  C      -3.947524     -7.567595      4.384301
  N      -4.661175     -6.373830      4.030772
  Mo     -4.190485     -4.300711      3.727115
  N      -2.305050     -4.913837      4.225324
  C      -1.161536     -5.305791      3.441376
  C      -1.181949     -6.790446      2.982410
  H      -0.223915     -5.122844      3.996095
  H      -1.131441     -4.657366      2.553872
  H      -0.936502     -7.432257      3.843546
  H      -0.350739     -6.902701      2.258129
  H      -4.633110     -8.310715      4.825547
  H      -3.200427     -7.336149      5.163939
  H      -3.961508     -8.648191      2.502875
  H      -2.597245     -9.030724      3.570742
  H      -4.426899     -5.946160     -0.033173
  H      -4.993644     -6.693803      1.466115
  H      -2.054913     -6.296419      0.637932
  H      -2.988573     -7.797373      0.458184
  C      -3.426225     -3.782692      1.223924
  C      -3.143914     -3.441761     -0.113246
  C      -2.522765     -2.216272     -0.323946
  C      -2.215207     -1.367005      0.755577
  C      -2.510250     -1.777330      2.060554
  C      -2.204324     -1.031754      3.307818
  O      -2.242486     -1.578269      4.402275
  C      -1.856125      0.463743      3.203276
  O      -1.647265      1.105058      2.215887
  Br     -1.780840      1.310358      4.990673
  N      -3.055198     -2.997701      2.267945
  C      -5.993759     -6.228736      4.130778
  C      -7.063100     -7.095808      4.413121
  C      -8.349362     -6.551944      4.365908
  C      -8.566957     -5.204410      4.060910
  C      -7.463195     -4.373489      3.833815
  C      -7.634058     -2.924342      3.562117
  O      -8.764547     -2.415232      3.460901
  C      -6.400436     -2.155215      3.483294
  O      -5.209365     -2.590314      3.566920
  Br     -6.585228     -0.264556      3.222355
  N      -6.219914     -4.896138      3.897151
  C      -2.448457     -5.080156      5.556315
  C      -1.552586     -5.584770      6.520238
  C      -2.021733     -5.774966      7.814168
  C      -3.344898     -5.454492      8.139261
  C      -4.155995     -4.867997      7.161403
  C      -5.532222     -4.460364      7.555991
  O      -6.172317     -5.049172      8.406286
  C      -6.070175     -3.139066      6.947444
  O      -5.389384     -2.276887      6.485059
  Br     -8.014285     -2.951098      7.159679
  N      -3.722077     -4.682203      5.900693
  H      -3.439595     -4.092012     -0.934971
  H      -2.287851     -1.890733     -1.338433
  H      -1.742338     -0.404538      0.583485
  H      -6.894047     -8.147462      4.637852
  H      -9.205159     -7.197160      4.573372
  H      -9.561413     -4.765404      4.021451
  H      -0.519631     -5.799177      6.248120
  H      -1.355931     -6.172758      8.581540
  H      -3.744688     -5.605589      9.140046
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.227823433552
  N      -4.098813     -4.853878      1.712899
  C      -4.172556     -6.107929      1.009470
  C      -2.846824     -6.910829      1.085764
  N      -2.424137     -7.283633      2.410783
  C      -3.228933     -8.209187      3.166132
  C      -3.953652     -7.579095      4.371852
  N      -4.670612     -6.386202      4.020467
  Mo     -4.202950     -4.325126      3.710359
  N      -2.310572     -4.917260      4.206926
  C      -1.166833     -5.316210      3.427206
  C      -1.189146     -6.803027      2.977299
  H      -0.230057     -5.130210      3.982082
  H      -1.133911     -4.674320      2.534785
  H      -0.954066     -7.440609      3.844280
  H      -0.352978     -6.923562      2.260100
  H      -4.637903     -8.322805      4.813844
  H      -3.204642     -7.345981      5.149138
  H      -3.974064     -8.650622      2.486286
  H      -2.610480     -9.044952      3.550958
  H      -4.414527     -5.948575     -0.056507
  H      -4.991842     -6.701380      1.436613
  H      -2.047515     -6.306882      0.628882
  H      -2.982680     -7.805997      0.442898
  C      -3.415993     -3.790541      1.221182
  C      -3.105086     -3.449343     -0.109150
  C      -2.489142     -2.218567     -0.306480
  C      -2.209619     -1.367901      0.778155
  C      -2.524957     -1.782243      2.077492
  C      -2.242552     -1.039106      3.332220
  O      -2.313428     -1.583598      4.425409
  C      -1.869201      0.452025      3.236268
  O      -1.627991      1.089113      2.253784
  Br     -1.814181      1.294136      5.025966
  N      -3.068698     -3.004997      2.272785
  C      -6.004833     -6.244735      4.122911
  C      -7.071657     -7.112805      4.408377
  C      -8.358419     -6.567436      4.370146
  C      -8.578711     -5.219796      4.070654
  C      -7.476091     -4.388394      3.837432
  C      -7.643028     -2.936967      3.575344
  O      -8.772850     -2.426072      3.473891
  C      -6.408329     -2.168566      3.512458
  O      -5.217610     -2.608615      3.587915
  Br     -6.587531     -0.274113      3.288558
  N      -6.234107     -4.912627      3.890433
  C      -2.449375     -5.065685      5.540340
  C      -1.548717     -5.560702      6.504357
  C      -2.009693     -5.735479      7.803390
  C      -3.330039     -5.409785      8.132422
  C      -4.146191     -4.833942      7.152387
  C      -5.517826     -4.416817      7.553724
  O      -6.159620     -5.000792      8.405444
  C      -6.048250     -3.090455      6.948264
  O      -5.359040     -2.223782      6.508212
  Br     -7.994325     -2.901401      7.142572
  N      -3.721111     -4.660060      5.887307
  H      -3.376733     -4.101877     -0.937225
  H      -2.234464     -1.891652     -1.315734
  H      -1.740031     -0.402179      0.616107
  H      -6.902366     -8.165080      4.629527
  H      -9.213022     -7.213113      4.581047
  H      -9.573492     -4.780796      4.040762
  H      -0.518022     -5.780365      6.228237
  H      -1.339993     -6.126040      8.571024
  H      -3.724171     -5.547955      9.137255
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.229379003495
  N      -4.099668     -4.862056      1.697373
  C      -4.167481     -6.112835      0.987330
  C      -2.843904     -6.918248      1.072050
  N      -2.430729     -7.292284      2.399662
  C      -3.239166     -8.219067      3.150187
  C      -3.959664     -7.592872      4.360214
  N      -4.680800     -6.401213      4.011996
  Mo     -4.215868     -4.349160      3.695464
  N      -2.316181     -4.920991      4.190241
  C      -1.172444     -5.326874      3.414280
  C      -1.197556     -6.815465      2.972996
  H      -0.236148     -5.139229      3.969097
  H      -1.136675     -4.690507      2.517766
  H      -0.973935     -7.448715      3.846003
  H      -0.355927     -6.945139      2.263804
  H      -4.641234     -8.338432      4.802935
  H      -3.208583     -7.357849      5.134831
  H      -3.987565     -8.652029      2.468678
  H      -2.624258     -9.060306      3.528590
  H      -4.401458     -5.948516     -0.079590
  H      -4.990547     -6.707089      1.406280
  H      -2.040105     -6.315698      0.621322
  H      -2.976542     -7.812737      0.427854
  C      -3.407600     -3.796463      1.220463
  C      -3.070892     -3.453038     -0.102800
  C      -2.459821     -2.217877     -0.288031
  C      -2.204175     -1.367215      0.801337
  C      -2.537563     -1.786590      2.094766
  C      -2.271052     -1.047918      3.355688
  O      -2.367727     -1.591037      4.446827
  C      -1.873785      0.439873      3.269375
  O      -1.613433      1.076903      2.292019
  Br     -1.842965      1.275751      5.061647
  N      -3.082752     -3.010533      2.278769
  C      -6.016664     -6.263567      4.114491
  C      -7.081390     -7.132807      4.401926
  C      -8.368659     -6.586852      4.371108
  C      -8.592070     -5.239228      4.076278
  C      -7.490314     -4.407320      3.837824
  C      -7.654891     -2.954296      3.583040
  O      -8.784582     -2.443262      3.477670
  C      -6.420376     -2.185281      3.538143
  O      -5.230162     -2.629023      3.608122
  Br     -6.596945     -0.288174      3.348651
  N      -6.249646     -4.932630      3.882231
  C      -2.450397     -5.050631      5.525577
  C      -1.545179     -5.536498      6.490352
  C      -1.997788     -5.695625      7.793815
  C      -3.315760     -5.364454      8.126528
  C      -4.136245     -4.799879      7.144034
  C      -5.502729     -4.371865      7.551550
  O      -6.145074     -4.945888      8.408964
  C      -6.018234     -3.034981      6.954669
  O      -5.317416     -2.169286      6.531936
  Br     -7.965040     -2.836248      7.130556
  N      -3.719958     -4.637387      5.874664
  H      -3.320222     -4.107005     -0.936662
  H      -2.188207     -1.889206     -1.292242
  H      -1.736836     -0.399053      0.648952
  H      -6.911959     -8.185579      4.620181
  H      -9.221847     -7.233440      4.584820
  H      -9.587300     -4.800972      4.054200
  H      -0.517124     -5.763253      6.210513
  H      -1.324024     -6.079053      8.561406
  H      -3.704944     -5.489175      9.134969
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.230615241866
  N      -4.101537     -4.867634      1.684657
  C      -4.163861     -6.114934      0.967642
  C      -2.842620     -6.923168      1.060062
  N      -2.438994     -7.298364      2.390214
  C      -3.249779     -8.227892      3.135242
  C      -3.964397     -7.606707      4.351194
  N      -4.690395     -6.416454      4.007516
  Mo     -4.228643     -4.370671      3.683775
  N      -2.321505     -4.923491      4.175721
  C      -1.178205     -5.336174      3.402549
  C      -1.206920     -6.826255      2.969569
  H      -0.241731     -5.147947      3.956666
  H      -1.140195     -4.704336      2.502681
  H      -0.994734     -7.455041      3.848547
  H      -0.359869     -6.965573      2.268484
  H      -4.641871     -8.355084      4.795391
  H      -3.210355     -7.369543      5.122199
  H      -4.002510     -8.651171      2.452574
  H      -2.638244     -9.075398      3.505367
  H      -4.389921     -5.945636     -0.100176
  H      -4.990758     -6.709950      1.378250
  H      -2.034469     -6.322075      0.615220
  H      -2.972338     -7.816908      0.414274
  C      -3.402589     -3.799631      1.221709
  C      -3.043997     -3.452770     -0.094920
  C      -2.437046     -2.214257     -0.270098
  C      -2.200680     -1.364459      0.823710
  C      -2.549290     -1.788946      2.111526
  C      -2.291552     -1.055220      3.376910
  O      -2.405662     -1.597725      4.466071
  C      -1.874525      0.430216      3.298789
  O      -1.586490      1.064421      2.327545
  Br     -1.819148      1.248597      5.097915
  N      -3.098105     -3.012854      2.285685
  C      -6.027999     -6.283233      4.108329
  C      -7.090442     -7.154316      4.397248
  C      -8.378629     -6.609166      4.373431
  C      -8.605783     -5.261487      4.082797
  C      -7.505238     -4.428736      3.838604
  C      -7.669928     -2.974848      3.589031
  O      -8.799996     -2.465058      3.478504
  C      -6.436310     -2.204058      3.560984
  O      -5.246534     -2.649845      3.627648
  Br     -6.613353     -0.304973      3.401557
  N      -6.265209     -4.954027      3.874906
  C      -2.450406     -5.033647      5.512910
  C      -1.540819     -5.510872      6.478723
  C      -1.985178     -5.654204      7.786179
  C      -3.301380     -5.318014      8.122189
  C      -4.125628     -4.764543      7.137351
  C      -5.488071     -4.327271      7.549136
  O      -6.138217     -4.900338      8.401017
  C      -5.992443     -2.984123      6.955532
  O      -5.282975     -2.112847      6.560231
  Br     -7.943647     -2.792948      7.084960
  N      -3.717368     -4.612796      5.863716
  H      -3.273735     -4.107761     -0.933675
  H      -2.151803     -1.883845     -1.269960
  H      -1.734810     -0.394354      0.680033
  H      -6.920118     -8.207420      4.613351
  H      -9.229926     -7.257309      4.590204
  H      -9.601742     -4.824647      4.067747
  H      -0.515834     -5.746792      6.195193
  H      -1.307426     -6.030912      8.553609
  H      -3.686303     -5.429954      9.133744
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.231563721709
  N      -4.101468     -4.871344      1.673116
  C      -4.160303     -6.114753      0.948724
  C      -2.842909     -6.928056      1.048671
  N      -2.449741     -7.305122      2.381299
  C      -3.263045     -8.237822      3.119784
  C      -3.970401     -7.622168      4.342789
  N      -4.700161     -6.432599      4.004941
  Mo     -4.239076     -4.391209      3.674086
  N      -2.325218     -4.929197      4.163261
  C      -1.183209     -5.349277      3.391963
  C      -1.217644     -6.840239      2.966105
  H      -0.245880     -5.162493      3.944962
  H      -1.142824     -4.720674      2.489685
  H      -1.017138     -7.465343      3.850364
  H      -0.365638     -6.989969      2.272978
  H      -4.643504     -8.373532      4.788612
  H      -3.212777     -7.383825      5.109775
  H      -4.021074     -8.649496      2.436043
  H      -2.655989     -9.092909      3.480124
  H      -4.377801     -5.940047     -0.119979
  H      -4.992192     -6.709208      1.350377
  H      -2.029425     -6.329754      0.609836
  H      -2.971117     -7.820548      0.400918
  C      -3.396049     -3.801552      1.223982
  C      -3.017376     -3.450384     -0.086073
  C      -2.411820     -2.210244     -0.251707
  C      -2.191015     -1.362724      0.846899
  C      -2.555113     -1.792015      2.128762
  C      -2.303416     -1.063886      3.398139
  O      -2.430128     -1.607089      4.484998
  C      -1.865963      0.418604      3.328657
  O      -1.593441      1.062363      2.359410
  Br     -1.864262      1.241546      5.126295
  N      -3.110103     -3.014445      2.293293
  C      -6.039430     -6.302800      4.101335
  C      -7.100641     -7.174983      4.390104
  C      -8.389427     -6.630383      4.370391
  C      -8.618752     -5.282672      4.081959
  C      -7.518504     -4.449940      3.833693
  C      -7.683316     -2.995978      3.585244
  O      -8.813092     -2.487714      3.464147
  C      -6.450509     -2.223361      3.577299
  O      -5.261540     -2.670438      3.645145
  Br     -6.628958     -0.322671      3.442086
  N      -6.279219     -4.975400      3.865171
  C      -2.448453     -5.019936      5.501817
  C      -1.534827     -5.489857      6.468424
  C      -1.970948     -5.616951      7.779416
  C      -3.285284     -5.274356      8.118562
  C      -4.113052     -4.732276      7.131407
  C      -5.470994     -4.285010      7.547607
  O      -6.120714     -4.847195      8.406669
  C      -5.960678     -2.932940      6.961409
  O      -5.240853     -2.061780      6.585563
  Br     -7.909627     -2.722958      7.094278
  N      -3.712027     -4.590374      5.853912
  H      -3.230085     -4.105509     -0.929315
  H      -2.113906     -1.878234     -1.247298
  H      -1.724282     -0.391855      0.712013
  H      -6.930089     -8.228299      4.605146
  H      -9.239508     -7.279533      4.588982
  H      -9.615132     -4.846784      4.070682
  H      -0.513553     -5.736970      6.181097
  H      -1.289531     -5.987440      8.546619
  H      -3.666037     -5.373367      9.133033
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.232402103920
  N      -4.103439     -4.873113      1.664654
  C      -4.159755     -6.112633      0.932984
  C      -2.845847     -6.930602      1.039083
  N      -2.462134     -7.308559      2.374037
  C      -3.276112     -8.245638      3.106025
  C      -3.974250     -7.636029      4.337504
  N      -4.708425     -6.447269      4.006867
  Mo     -4.250419     -4.409197      3.667241
  N      -2.330205     -4.933275      4.152315
  C      -1.189660     -5.359355      3.381773
  C      -1.229256     -6.851000      2.962661
  H      -0.251110     -5.173593      3.932893
  H      -1.148293     -4.733413      2.477452
  H      -1.038620     -7.472538      3.851519
  H      -0.373341     -7.010377      2.276304
  H      -4.641659     -8.390817      4.786087
  H      -3.211800     -7.396321      5.099096
  H      -4.040676     -8.645033      2.422460
  H      -2.673118     -9.108456      3.454989
  H      -4.369419     -5.932714     -0.136383
  H      -4.996220     -6.706523      1.326263
  H      -2.027790     -6.335059      0.605094
  H      -2.973183     -7.822089      0.389844
  C      -3.394028     -3.801078      1.227254
  C      -2.998085     -3.445411     -0.076646
  C      -2.392565     -2.204463     -0.233481
  C      -2.184862     -1.359794      0.869903
  C      -2.563516     -1.793462      2.145977
  C      -2.316735     -1.071528      3.419427
  O      -2.454806     -1.617326      4.503396
  C      -1.874963      0.411466      3.360164
  O      -1.579073      1.056935      2.399037
  Br     -1.823474      1.206668      5.169776
  N      -3.125577     -3.013562      2.301152
  C      -6.049584     -6.323066      4.096449
  C      -7.108276     -7.197979      4.384271
  C      -8.398651     -6.656440      4.366558
  C      -8.631337     -5.309176      4.078919
  C      -7.532644     -4.474901      3.826905
  C      -7.700400     -3.021664      3.577167
  O      -8.829983     -2.516340      3.444387
  C      -6.469101     -2.245687      3.587214
  O      -5.280459     -2.691280      3.659709
  Br     -6.652408     -0.343862      3.469239
  N      -6.292824     -4.998091      3.855079
  C      -2.446351     -5.004456      5.492396
  C      -1.528369     -5.466895      6.459299
  C      -1.956179     -5.577125      7.773796
  C      -3.268533     -5.227739      8.116106
  C      -4.100394     -4.697508      7.126992
  C      -5.454319     -4.241197      7.546372
  O      -6.104352     -4.795339      8.410256
  C      -5.930192     -2.881451      6.968082
  O      -5.201736     -2.011707      6.605899
  Br     -7.880941     -2.668040      7.067452
  N      -3.706319     -4.566091      5.845714
  H      -3.195967     -4.100453     -0.923670
  H      -2.083404     -1.870864     -1.225029
  H      -1.716806     -0.388540      0.743349
  H      -6.935466     -8.250866      4.599709
  H      -9.246725     -7.307656      4.586649
  H      -9.628712     -4.875598      4.069542
  H      -0.511593     -5.727150      6.167748
  H      -1.271253     -5.941273      8.540875
  H      -3.644500     -5.313787      9.133538
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.233050992825
  N      -4.105521     -4.871866      1.661064
  C      -4.163262     -6.107340      0.922056
  C      -2.853911     -6.931935      1.031100
  N      -2.477622     -7.310654      2.367912
  C      -3.291475     -8.252117      3.094333
  C      -3.977046     -7.648168      4.335959
  N      -4.714370     -6.458898      4.015215
  Mo     -4.258426     -4.423417      3.665928
  N      -2.332443     -4.939307      4.144117
  C      -1.194745     -5.370828      3.372038
  C      -1.241604     -6.862539      2.957454
  H      -0.254094     -5.187422      3.920402
  H      -1.153175     -4.746295      2.466515
  H      -1.058414     -7.482011      3.849310
  H      -0.384095     -7.031297      2.274971
  H      -4.639062     -8.405443      4.788574
  H      -3.207591     -7.408929      5.090499
  H      -4.064881     -8.637559      2.412755
  H      -2.692986     -9.123691      3.429828
  H      -4.366833     -5.921396     -0.147522
  H      -5.004424     -6.699377      1.308404
  H      -2.031549     -6.340184      0.600006
  H      -2.983121     -7.822409      0.380666
  C      -3.393479     -3.798605      1.232825
  C      -2.983911     -3.438975     -0.065953
  C      -2.374756     -2.198867     -0.214555
  C      -2.174511     -1.358299      0.893643
  C      -2.566649     -1.795111      2.164591
  C      -2.321759     -1.079527      3.441858
  O      -2.459366     -1.631475      4.522657
  C      -1.874262      0.402465      3.390775
  O      -1.589581      1.057133      2.432542
  Br     -1.810371      1.185627      5.206178
  N      -3.138418     -3.011239      2.310842
  C      -6.057409     -6.339965      4.095905
  C      -7.113903     -7.217576      4.381974
  C      -8.405971     -6.679028      4.365065
  C      -8.641034     -5.332039      4.078292
  C      -7.543882     -4.496171      3.822833
  C      -7.715110     -3.043671      3.571885
  O      -8.844516     -2.540747      3.431137
  C      -6.484514     -2.264875      3.593982
  O      -5.296315     -2.708597      3.673519
  Br     -6.671952     -0.362106      3.485857
  N      -6.303040     -5.017094      3.848000
  C      -2.439815     -4.992070      5.485930
  C      -1.518130     -5.449442      6.452234
  C      -1.938145     -5.542862      7.770455
  C      -3.247511     -5.184208      8.116513
  C      -4.082371     -4.662116      7.126255
  C      -5.432802     -4.195298      7.545832
  O      -6.099111     -4.757159      8.392495
  C      -5.903550     -2.837890      6.959655
  O      -5.172885     -1.955444      6.635289
  Br     -7.860271     -2.652655      6.974865
  N      -3.694811     -4.542772      5.841484
  H      -3.171599     -4.093093     -0.916219
  H      -2.055738     -1.863947     -1.202564
  H      -1.702120     -0.388041      0.774799
  H      -6.938463     -8.269896      4.598605
  H      -9.252454     -7.332023      4.586288
  H      -9.639304     -4.900242      4.070108
  H      -0.506879     -5.725787      6.156025
  H      -1.250632     -5.902856      8.537299
  H      -3.618237     -5.257751      9.136907
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.233699659706
  N      -4.106912     -4.869157      1.659114
  C      -4.167890     -6.100229      0.912615
  C      -2.864070     -6.932852      1.024379
  N      -2.495515     -7.311939      2.362994
  C      -3.308894     -8.258058      3.083603
  C      -3.980868     -7.660346      4.336245
  N      -4.720371     -6.469845      4.026809
  Mo     -4.266565     -4.436577      3.666926
  N      -2.335459     -4.947596      4.138247
  C      -1.201008     -5.383389      3.363632
  C      -1.255412     -6.874639      2.951862
  H      -0.258118     -5.202664      3.908967
  H      -1.159724     -4.759453      2.457467
  H      -1.077784     -7.493357      3.845295
  H      -0.397940     -7.051933      2.271353
  H      -4.637562     -8.419842      4.792921
  H      -3.203800     -7.422932      5.083221
  H      -4.091791     -8.628433      2.404630
  H      -2.715456     -9.138742      3.404351
  H      -4.365034     -5.907748     -0.157009
  H      -5.014509     -6.689326      1.291768
  H      -2.036913     -6.345948      0.595899
  H      -2.996172     -7.822294      0.373191
  C      -3.392945     -3.795200      1.239367
  C      -2.969641     -3.432118     -0.054139
  C      -2.354144     -2.194153     -0.193634
  C      -2.161200     -1.357960      0.919231
  C      -2.569505     -1.796690      2.184411
  C      -2.330768     -1.086031      3.465601
  O      -2.470033     -1.643617      4.543319
  C      -1.890042      0.397282      3.421969
  O      -1.618918      1.061811      2.466705
  Br     -1.803892      1.164737      5.243939
  N      -3.151311     -3.008400      2.321300
  C      -6.065564     -6.357084      4.093356
  C      -7.120056     -7.237718      4.374857
  C      -8.414190     -6.703453      4.351898
  C      -8.651141     -5.357876      4.061239
  C      -7.555256     -4.519861      3.806007
  C      -7.730369     -3.069704      3.545931
  O      -8.858615     -2.570881      3.387398
  C      -6.501652     -2.286441      3.585343
  O      -5.314022     -2.725679      3.681471
  Br     -6.695345     -0.383521      3.474780
  N      -6.312860     -5.036690      3.835868
  C      -2.432418     -4.982555      5.481091
  C      -1.506135     -5.434772      6.445627
  C      -1.917316     -5.511116      7.767512
  C      -3.223096     -5.143057      8.118056
  C      -4.062690     -4.631059      7.127092
  C      -5.409168     -4.154997      7.548589
  O      -6.069793     -4.702686      8.409078
  C      -5.869375     -2.794103      6.965347
  O      -5.132602     -1.913488      6.649719
  Br     -7.824925     -2.594201      6.984461
  N      -3.681594     -4.522849      5.839294
  H      -3.148482     -4.084825     -0.907450
  H      -2.023790     -1.858333     -1.177543
  H      -1.683196     -0.389429      0.808342
  H      -6.941426     -8.288704      4.595318
  H      -9.259548     -7.358411      4.571344
  H      -9.650564     -4.928775      4.047394
  H      -0.500927     -5.726921      6.144206
  H      -1.226774     -5.866357      8.533824
  H      -3.587131     -5.204193      9.141692
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.234293067941
  N      -4.110058     -4.863870      1.663077
  C      -4.178555     -6.090389      0.909232
  C      -2.880843     -6.932462      1.019864
  N      -2.516637     -7.311598      2.359576
  C      -3.328440     -8.261718      3.076493
  C      -3.984151     -7.669738      4.341177
  N      -4.723871     -6.476351      4.045457
  Mo     -4.272319     -4.445664      3.674555
  N      -2.336896     -4.958173      4.135917
  C      -1.206878     -5.396284      3.356102
  C      -1.270037     -6.886397      2.943769
  H      -0.261207     -5.218946      3.897690
  H      -1.166921     -4.771723      2.450091
  H      -1.093723     -7.506698      3.836336
  H      -0.416120     -7.070318      2.260466
  H      -4.636861     -8.429958      4.802397
  H      -3.197721     -7.436967      5.079440
  H      -4.122251     -8.616953      2.402151
  H      -2.739739     -9.151295      3.381387
  H      -4.372041     -5.890534     -0.159720
  H      -5.030210     -6.675479      1.283512
  H      -2.049724     -6.351039      0.591631
  H      -3.018447     -7.821014      0.368643
  C      -3.394917     -3.790039      1.248998
  C      -2.960843     -3.424912     -0.040446
  C      -2.335672     -2.190711     -0.171058
  C      -2.145541     -1.359386      0.945827
  C      -2.568669     -1.798454      2.206223
  C      -2.333585     -1.093038      3.491623
  O      -2.468801     -1.658579      4.565760
  C      -1.912937      0.394382      3.454934
  O      -1.676677      1.073745      2.500851
  Br     -1.799053      1.145967      5.282838
  N      -3.161756     -3.004884      2.334375
  C      -6.071173     -6.370285      4.093419
  C      -7.123776     -7.254481      4.367969
  C      -8.420293     -6.725548      4.333942
  C      -8.658745     -5.381816      4.038255
  C      -7.564121     -4.540448      3.787363
  C      -7.743620     -3.092736      3.518912
  O      -8.870744     -2.598118      3.344317
  C      -6.516738     -2.305038      3.568817
  O      -5.329914     -2.738661      3.685811
  Br     -6.715546     -0.402881      3.441587
  N      -6.319549     -5.052030      3.825609
  C      -2.421090     -4.977923      5.479809
  C      -1.490027     -5.426055      6.441514
  C      -1.892102     -5.485388      7.767375
  C      -3.192767     -5.105227      8.123931
  C      -4.037150     -4.600680      7.133278
  C      -5.379751     -4.114405      7.554586
  O      -6.037992     -4.649595      8.425069
  C      -5.835739     -2.758107      6.961144
  O      -5.098160     -1.874598      6.655309
  Br     -7.792950     -2.567528      6.946634
  N      -3.663048     -4.506683      5.842625
  H      -3.135723     -4.075135     -0.896476
  H      -1.994585     -1.854544     -1.151193
  H      -1.659209     -0.394246      0.841738
  H      -6.941297     -8.303687      4.593715
  H      -9.264919     -7.382805      4.549135
  H      -9.659401     -4.955754      4.015539
  H      -0.490902     -5.733112      6.134789
  H      -1.198548     -5.836769      8.532785
  H      -3.548510     -5.153614      9.151212
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.234859337597
  N      -4.116180     -4.857068      1.671673
  C      -4.194296     -6.079019      0.910912
  C      -2.902419     -6.930597      1.017688
  N      -2.539415     -7.309672      2.357830
  C      -3.348858     -8.262634      3.073310
  C      -3.987379     -7.675574      4.349777
  N      -4.725900     -6.478349      4.068619
  Mo     -4.277478     -4.451519      3.687132
  N      -2.338294     -4.968993      4.136591
  C      -1.213356     -5.407770      3.349938
  C      -1.285229     -6.896403      2.934749
  H      -0.264754     -5.233717      3.887349
  H      -1.175560     -4.782159      2.444372
  H      -1.107163     -7.519887      3.824732
  H      -0.437365     -7.084835      2.245223
  H      -4.637413     -8.435335      4.815466
  H      -3.191020     -7.449228      5.078959
  H      -4.153364     -8.604587      2.404753
  H      -2.764039     -9.159858      3.363113
  H      -4.386685     -5.871612     -0.156780
  H      -5.050113     -6.659923      1.282444
  H      -2.068341     -6.354458      0.588134
  H      -3.046677     -7.818413      0.366994
  C      -3.399501     -3.783444      1.261679
  C      -2.955857     -3.417759     -0.024533
  C      -2.320164     -2.187910     -0.146749
  C      -2.131370     -1.360890      0.973147
  C      -2.568021     -1.799301      2.229394
  C      -2.335433     -1.097805      3.518201
  O      -2.451704     -1.673498      4.589103
  C      -1.934879      0.393058      3.484194
  O      -1.749762      1.086162      2.528643
  Br     -1.758883      1.126744      5.314724
  N      -3.171068     -3.000842      2.350099
  C      -6.074996     -6.380083      4.093977
  C      -7.125533     -7.268672      4.359128
  C      -8.424694     -6.746398      4.308666
  C      -8.665051     -5.405131      4.006094
  C      -7.571747     -4.559009      3.764140
  C      -7.755593     -3.114262      3.485567
  O      -8.881893     -2.624461      3.295355
  C      -6.531471     -2.321379      3.544569
  O      -5.345776     -2.748207      3.686963
  Br     -6.734826     -0.421191      3.391523
  N      -6.324772     -5.063757      3.816114
  C      -2.408051     -4.975592      5.481298
  C      -1.471265     -5.419091      6.439344
  C      -1.863401     -5.462230      7.769232
  C      -3.158371     -5.070764      8.133299
  C      -4.008936     -4.573090      7.144160
  C      -5.348052     -4.078788      7.565991
  O      -6.000735     -4.599487      8.449795
  C      -5.809728     -2.735426      6.951659
  O      -5.078525     -1.845084      6.649969
  Br     -7.769514     -2.568141      6.908009
  N      -3.642728     -4.494101      5.850678
  H      -3.129293     -4.064966     -0.883063
  H      -1.968677     -1.851906     -1.123324
  H      -1.636405     -0.399472      0.874613
  H      -6.938796     -8.315701      4.591358
  H      -9.268720     -7.406714      4.516633
  H      -9.667131     -4.983130      3.970218
  H      -0.477285     -5.737349      6.127435
  H      -1.165916     -5.809526      8.532986
  H      -3.504372     -5.107171      9.164420
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.235337017402
  N      -4.123797     -4.853102      1.677857
  C      -4.210379     -6.071049      0.911052
  C      -2.923859     -6.931301      1.014817
  N      -2.561651     -7.309267      2.355501
  C      -3.368558     -8.264424      3.070533
  C      -3.990284     -7.681391      4.358161
  N      -4.728745     -6.481003      4.090671
  Mo     -4.283312     -4.458645      3.696730
  N      -2.340354     -4.979407      4.134747
  C      -1.220036     -5.419515      3.342174
  C      -1.300305     -6.906879      2.925513
  H      -0.268580     -5.248735      3.875705
  H      -1.184045     -4.793161      2.436815
  H      -1.121185     -7.532386      3.813796
  H      -0.457778     -7.100264      2.230855
  H      -4.636810     -8.441213      4.828856
  H      -3.184324     -7.459777      5.078314
  H      -4.183149     -8.594657      2.407927
  H      -2.787074     -9.168517      3.346559
  H      -4.401606     -5.857430     -0.155554
  H      -5.069892     -6.647993      1.280125
  H      -2.087117     -6.360500      0.583471
  H      -3.074226     -7.819054      0.365286
  C      -3.405051     -3.779383      1.272282
  C      -2.949888     -3.407114     -0.008858
  C      -2.303586     -2.181431     -0.121143
  C      -2.116144     -1.361031      1.003269
  C      -2.566235     -1.803060      2.253540
  C      -2.334222     -1.109326      3.546354
  O      -2.440007     -1.695335      4.610147
  C      -1.958107      0.387472      3.521683
  O      -1.826740      1.098632      2.571789
  Br     -1.722273      1.098134      5.343677
  N      -3.180480     -3.000004      2.364307
  C      -6.079502     -6.390884      4.093107
  C      -7.127782     -7.283992      4.349201
  C      -8.429332     -6.768694      4.282080
  C      -8.671878     -5.429670      3.973075
  C      -7.580040     -4.578609      3.740344
  C      -7.767915     -3.136188      3.454133
  O      -8.893592     -2.651616      3.246786
  C      -6.546324     -2.337775      3.524640
  O      -5.361686     -2.758639      3.690230
  Br     -6.754372     -0.439152      3.351737
  N      -6.331236     -5.076605      3.805878
  C      -2.396771     -4.971773      5.480600
  C      -1.453661     -5.412110      6.434002
  C      -1.834148     -5.434408      7.769478
  C      -3.123186     -5.029183      8.142437
  C      -3.980835     -4.540735      7.154420
  C      -5.315590     -4.036415      7.578344
  O      -5.963030     -4.537962      8.478260
  C      -5.780097     -2.709068      6.942144
  O      -5.053222     -1.816923      6.645376
  Br     -7.741990     -2.563065      6.860034
  N      -3.624492     -4.478982      5.856543
  H      -3.122725     -4.048025     -0.871604
  H      -1.942354     -1.843605     -1.093770
  H      -1.612343     -0.402840      0.912578
  H      -6.937148     -8.328925      4.588109
  H      -9.272411     -7.432427      4.482840
  H      -9.675152     -5.012091      3.924420
  H      -0.466379     -5.746437      6.115466
  H      -1.132298     -5.777693      8.531325
  H      -3.458901     -5.050771      9.178516
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.235447435056
  N      -4.135501     -4.851265      1.686366
  C      -4.233606     -6.066106      0.916189
  C      -2.952203     -6.934939      1.014199
  N      -2.585942     -7.309894      2.354592
  C      -3.389478     -8.264152      3.073790
  C      -3.992616     -7.681899      4.371086
  N      -4.729440     -6.477739      4.116794
  Mo     -4.285915     -4.462486      3.708827
  N      -2.339694     -4.990577      4.132717
  C      -1.225501     -5.431854      3.332390
  C      -1.315935     -6.917999      2.913847
  H      -0.270610     -5.264624      3.860989
  H      -1.192171     -4.805262      2.426826
  H      -1.133190     -7.545910      3.799551
  H      -0.481873     -7.115867      2.210670
  H      -4.636854     -8.439617      4.848141
  H      -3.176326     -7.465570      5.080999
  H      -4.213662     -8.586332      2.419417
  H      -2.810295     -9.172819      3.338485
  H      -4.427195     -5.847766     -0.148645
  H      -5.095465     -6.638109      1.286749
  H      -2.114276     -6.370041      0.577824
  H      -3.110368     -7.823797      0.368148
  C      -3.412780     -3.779030      1.282515
  C      -2.943242     -3.395222      0.007968
  C      -2.283021     -2.176000     -0.093608
  C      -2.095249     -1.364083      1.035386
  C      -2.561695     -1.810787      2.278709
  C      -2.337252     -1.121514      3.580126
  O      -2.461399     -1.707306      4.656536
  C      -1.989853      0.382475      3.558242
  O      -1.897478      1.099927      2.600903
  Br     -1.742554      1.089939      5.387774
  N      -3.186800     -3.003479      2.378099
  C      -6.080740     -6.395890      4.093550
  C      -7.126883     -7.293334      4.340319
  C      -8.430387     -6.785071      4.254036
  C      -8.675388     -5.448829      3.937385
  C      -7.584827     -4.592445      3.715873
  C      -7.775680     -3.152149      3.423226
  O      -8.900927     -2.673289      3.199412
  C      -6.557630     -2.349132      3.500199
  O      -5.374570     -2.764309      3.690091
  Br     -6.768565     -0.454414      3.298817
  N      -6.334778     -5.083437      3.797341
  C      -2.381394     -4.969782      5.479368
  C      -1.431203     -5.409077      6.426255
  C      -1.799096     -5.410576      7.767043
  C      -3.082004     -4.993500      8.149853
  C      -3.947477     -4.513471      7.164001
  C      -5.280392     -4.004896      7.582715
  O      -5.926291     -4.491268      8.492972
  C      -5.744405     -2.688423      6.923697
  O      -5.014403     -1.775238      6.651444
  Br     -7.713280     -2.579348      6.779563
  N      -3.602065     -4.467249      5.863710
  H      -3.117629     -4.026167     -0.861215
  H      -1.911451     -1.836232     -1.062270
  H      -1.582533     -0.409116      0.953818
  H      -6.932971     -8.335854      4.586959
  H      -9.272571     -7.452244      4.446869
  H      -9.679730     -5.035973      3.874573
  H      -0.451812     -5.761391      6.100712
  H      -1.092589     -5.752074      8.525333
  H      -3.407080     -5.003496      9.189440
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.235953019646
  N      -4.142046     -4.849245      1.694602
  C      -4.250951     -6.059754      0.919317
  C      -2.975722     -6.938892      1.014364
  N      -2.609398     -7.312467      2.355131
  C      -3.412629     -8.265609      3.075906
  C      -3.997771     -7.685458      4.382653
  N      -4.731374     -6.477050      4.142107
  Mo     -4.286791     -4.468004      3.720066
  N      -2.338950     -5.002723      4.132220
  C      -1.230538     -5.447622      3.326027
  C      -1.332209     -6.932692      2.906569
  H      -0.272818     -5.285413      3.850542
  H      -1.197765     -4.820897      2.420445
  H      -1.149118     -7.562992      3.790625
  H      -0.504568     -7.136548      2.197432
  H      -4.639953     -8.441317      4.864468
  H      -3.172604     -7.475609      5.083002
  H      -4.245932     -8.577434      2.428361
  H      -2.838310     -9.180507      3.329346
  H      -4.443657     -5.835145     -0.144494
  H      -5.117540     -6.626487      1.288376
  H      -2.134498     -6.380711      0.574891
  H      -3.141714     -7.828022      0.370877
  C      -3.415186     -3.778853      1.293861
  C      -2.933668     -3.390349      0.024550
  C      -2.268081     -2.174573     -0.068229
  C      -2.086548     -1.364681      1.065134
  C      -2.561438     -1.815333      2.301903
  C      -2.342600     -1.124164      3.605655
  O      -2.425878     -1.715812      4.665063
  C      -2.040581      0.388013      3.585489
  O      -2.000318      1.106649      2.637334
  Br     -1.752930      1.090785      5.443573
  N      -3.192129     -3.004919      2.392699
  C      -6.082933     -6.401836      4.091133
  C      -7.128695     -7.302004      4.326971
  C      -8.432949     -6.798918      4.220231
  C      -8.677678     -5.464934      3.896069
  C      -7.586832     -4.605369      3.686934
  C      -7.777849     -3.167114      3.386375
  O      -8.900671     -2.690813      3.147890
  C      -6.562479     -2.360470      3.475296
  O      -5.383754     -2.771088      3.691562
  Br     -6.773087     -0.467093      3.255015
  N      -6.336643     -5.091425      3.786437
  C      -2.367129     -4.967653      5.478687
  C      -1.409986     -5.402735      6.420597
  C      -1.765612     -5.390888      7.762492
  C      -3.041530     -4.962574      8.153209
  C      -3.913951     -4.485614      7.172707
  C      -5.241218     -3.967347      7.598430
  O      -5.877740     -4.435252      8.523750
  C      -5.719037     -2.667520      6.921194
  O      -5.009890     -1.752199      6.644647
  Br     -7.679553     -2.583516      6.756206
  N      -3.581018     -4.455408      5.869423
  H      -3.103584     -4.018297     -0.850451
  H      -1.888310     -1.835355     -1.033474
  H      -1.571267     -0.410497      0.991244
  H      -6.934009     -8.342337      4.581767
  H      -9.275400     -7.468179      4.404185
  H      -9.682252     -5.055237      3.817954
  H      -0.437758     -5.766793      6.090596
  H      -1.054729     -5.731487      8.516728
  H      -3.356431     -4.963587      9.194024
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.234861167341
  N      -4.155947     -4.838660      1.706097
  C      -4.260532     -6.045049      0.922933
  C      -2.984247     -6.919805      1.017756
  N      -2.618967     -7.293552      2.359045
  C      -3.417902     -8.252943      3.076359
  C      -3.997580     -7.682927      4.390250
  N      -4.737423     -6.474954      4.162320
  Mo     -4.304404     -4.467169      3.734494
  N      -2.352002     -4.993486      4.141208
  C      -1.243334     -5.431161      3.333369
  C      -1.341473     -6.914490      2.909634
  H      -0.285902     -5.268664      3.857396
  H      -1.213571     -4.801035      2.430146
  H      -1.155546     -7.546866      3.791449
  H      -0.515262     -7.114497      2.198389
  H      -4.633434     -8.445192      4.871664
  H      -3.169122     -7.473964      5.085723
  H      -4.253170     -8.561666      2.430611
  H      -2.842505     -9.168901      3.322043
  H      -4.450507     -5.815714     -0.140936
  H      -5.127008     -6.615536      1.286322
  H      -2.144831     -6.359352      0.580068
  H      -3.147679     -7.807671      0.372459
  C      -3.434574     -3.766454      1.311101
  C      -2.948860     -3.377497      0.045954
  C      -2.283069     -2.162993     -0.040324
  C      -2.098949     -1.358741      1.095498
  C      -2.578408     -1.810536      2.327738
  C      -2.330221     -1.145148      3.618120
  O      -2.392061     -1.756123      4.658881
  C      -1.947028      0.349237      3.559426
  O      -1.929923      1.079949      2.598066
  Br     -1.492645      1.018841      5.317365
  N      -3.216077     -2.993840      2.413808
  C      -6.089548     -6.412870      4.088935
  C      -7.129442     -7.321984      4.312652
  C      -8.436382     -6.830492      4.188722
  C      -8.687733     -5.498408      3.860547
  C      -7.601708     -4.629991      3.665097
  C      -7.799632     -3.193984      3.359880
  O      -8.922133     -2.724625      3.109381
  C      -6.590152     -2.376224      3.468238
  O      -5.413717     -2.776639      3.705426
  Br     -6.811737     -0.480518      3.248301
  N      -6.349282     -5.105086      3.781086
  C      -2.372114     -4.952204      5.486660
  C      -1.407456     -5.376767      6.426493
  C      -1.755578     -5.367492      7.765748
  C      -3.029736     -4.945311      8.157755
  C      -3.909037     -4.474267      7.181045
  C      -5.234907     -3.964697      7.610085
  O      -5.857853     -4.432413      8.541604
  C      -5.730012     -2.672480      6.931889
  O      -5.044536     -1.741879      6.666815
  Br     -7.683299     -2.627552      6.763982
  N      -3.584492     -4.445968      5.878069
  H      -3.112472     -4.006634     -0.832743
  H      -1.897490     -1.825698     -1.002965
  H      -1.573174     -0.412065      1.024861
  H      -6.929105     -8.360067      4.571596
  H      -9.275091     -7.506757      4.362507
  H      -9.694279     -5.096959      3.768940
  H      -0.436421     -5.733166      6.096476
  H      -1.039324     -5.701654      8.518369
  H      -3.338179     -4.945970      9.197807
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.235785067114
  N      -4.155589     -4.845335      1.704557
  C      -4.268037     -6.049959      0.920070
  C      -2.995618     -6.931348      1.011719
  N      -2.628778     -7.305472      2.352499
  C      -3.430319     -8.260701      3.072988
  C      -3.999502     -7.688291      4.390737
  N      -4.736041     -6.477223      4.168250
  Mo     -4.296493     -4.473144      3.732794
  N      -2.345237     -5.005803      4.132733
  C      -1.240260     -5.449454      3.321937
  C      -1.347339     -6.932787      2.899131
  H      -0.280619     -5.291536      3.843732
  H      -1.209244     -4.820076      2.418104
  H      -1.162854     -7.565653      3.781021
  H      -0.524014     -7.137552      2.185420
  H      -4.636053     -8.447763      4.875600
  H      -3.165990     -7.482947      5.081506
  H      -4.270933     -8.564738      2.430771
  H      -2.858129     -9.180633      3.315108
  H      -4.458598     -5.817482     -0.143001
  H      -5.137093     -6.616904      1.284064
  H      -2.154302     -6.374701      0.571418
  H      -3.164919     -7.819517      0.367835
  C      -3.428009     -3.776165      1.310563
  C      -2.936267     -3.387294      0.047334
  C      -2.264230     -2.176582     -0.038323
  C      -2.081685     -1.372850      1.097422
  C      -2.570285     -1.821712      2.329595
  C      -2.338993     -1.147682      3.630461
  O      -2.433759     -1.748343      4.695660
  C      -2.033161      0.366308      3.617570
  O      -2.091194      1.111130      2.706719
  Br     -1.574007      1.025966      5.391783
  N      -3.208714     -3.004287      2.413387
  C      -6.087461     -6.413172      4.086929
  C      -7.130041     -7.320108      4.308497
  C      -8.435772     -6.826059      4.178311
  C      -8.683853     -5.493953      3.846770
  C      -7.595044     -4.627783      3.654363
  C      -7.788054     -3.190917      3.347697
  O      -8.908960     -2.719754      3.092043
  C      -6.577662     -2.375210      3.462018
  O      -5.403685     -2.778958      3.705245
  Br     -6.794354     -0.479459      3.243295
  N      -6.344329     -5.105628      3.776609
  C      -2.361318     -4.957662      5.478885
  C      -1.395175     -5.381467      6.417750
  C      -1.736487     -5.356483      7.761949
  C      -3.007048     -4.921829      8.160189
  C      -3.889498     -4.457833      7.182357
  C      -5.212284     -3.930984      7.614727
  O      -5.838176     -4.380491      8.556613
  C      -5.701897     -2.644494      6.919035
  O      -5.007726     -1.712725      6.658737
  Br     -7.661258     -2.601539      6.725167
  N      -3.571236     -4.442861      5.874965
  H      -3.099936     -4.013352     -0.831031
  H      -1.874434     -1.841042     -1.000483
  H      -1.555420     -0.426931      1.027771
  H      -6.933391     -8.358170      4.570915
  H      -9.276563     -7.500579      4.350418
  H      -9.689635     -5.090981      3.751097
  H      -0.426314     -5.745987      6.084694
  H      -1.017036     -5.685831      8.514301
  H      -3.309876     -4.904601      9.206694
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.232221591154
  N      -4.154595     -4.853158      1.703429
  C      -4.279337     -6.055686      0.918523
  C      -3.013310     -6.948625      1.005079
  N      -2.643715     -7.323733      2.344365
  C      -3.448461     -8.272934      3.068653
  C      -4.006238     -7.696781      4.389750
  N      -4.736418     -6.481776      4.172560
  Mo     -4.285241     -4.478839      3.733851
  N      -2.335480     -5.025994      4.124780
  C      -1.237058     -5.477971      3.308190
  C      -1.356970     -6.960751      2.885180
  H      -0.274031     -5.326515      3.826422
  H      -1.204560     -4.849478      2.403562
  H      -1.174611     -7.595009      3.766423
  H      -0.538210     -7.172582      2.168074
  H      -4.645582     -8.451002      4.877811
  H      -3.167379     -7.497072      5.076520
  H      -4.295039     -8.570058      2.429925
  H      -2.881127     -9.197813      3.305896
  H      -4.472010     -5.818806     -0.142432
  H      -5.151967     -6.616163      1.284411
  H      -2.168618     -6.397891      0.561557
  H      -3.190797     -7.836576      0.362935
  C      -3.416919     -3.786750      1.310556
  C      -2.913709     -3.391833      0.049256
  C      -2.231477     -2.184221     -0.031821
  C      -2.055989     -1.379527      1.107480
  C      -2.559785     -1.828353      2.338719
  C      -2.378342     -1.120903      3.666576
  O      -2.495890     -1.693566      4.759778
  C      -2.115356      0.402166      3.657167
  O      -2.094021      1.118393      2.670977
  Br     -1.865594      1.117297      5.534889
  N      -3.197126     -3.015422      2.414899
  C      -6.086178     -6.411582      4.084506
  C      -7.134075     -7.313809      4.303660
  C      -8.437197     -6.814152      4.168211
  C      -8.679770     -5.482226      3.834598
  C      -7.586740     -4.619996      3.645769
  C      -7.773953     -3.181720      3.340086
  O      -8.893250     -2.710195      3.076073
  C      -6.562928     -2.371031      3.451275
  O      -5.391106     -2.779690      3.699384
  Br     -6.772452     -0.481244      3.217297
  N      -6.338834     -5.103283      3.772210
  C      -2.345619     -4.971612      5.470667
  C      -1.376885     -5.397359      6.405562
  C      -1.705635     -5.347724      7.758833
  C      -2.970050     -4.896450      8.169036
  C      -3.859380     -4.443480      7.191432
  C      -5.175672     -3.899057      7.635935
  O      -5.794313     -4.310890      8.603160
  C      -5.676501     -2.646637      6.907180
  O      -4.989998     -1.748200      6.608931
  Br     -7.636464     -2.608957      6.714319
  N      -3.551646     -4.443637      5.876577
  H      -3.078115     -4.010036     -0.830471
  H      -1.836738     -1.846506     -0.992778
  H      -1.536561     -0.425942      1.044539
  H      -6.943087     -8.352455      4.567787
  H      -9.281337     -7.484976      4.338489
  H      -9.683987     -5.075862      3.735987
  H      -0.411920     -5.778194      6.064656
  H      -0.981202     -5.673246      8.507781
  H      -3.263628     -4.859296      9.223059
65
Coordinates from ORCA-job /scratch/magstr/orcajob__5670632-xhit/orca E -13836.228093394280
  N      -4.157011     -4.853940      1.710300
  C      -4.282744     -6.056777      0.926022
  C      -3.015963     -6.949808      1.012497
  N      -2.644811     -7.323746      2.351930
  C      -3.449017     -8.271671      3.077975
  C      -4.003874     -7.694140      4.399300
  N      -4.732774     -6.478524      4.182733
  Mo     -4.282671     -4.477956      3.740922
  N      -2.332583     -5.025073      4.130535
  C      -1.234918     -5.477729      3.312939
  C      -1.356875     -6.961063      2.890955
  H      -0.271076     -5.326798      3.829967
  H      -1.202815     -4.850035      2.407503
  H      -1.172988     -7.595261      3.771943
  H      -0.539919     -7.173038      2.171854
  H      -4.642859     -8.447865      4.888327
  H      -3.163807     -7.494470      5.084749
  H      -4.296103     -8.569571      2.440942
  H      -2.881853     -9.196056      3.316017
  H      -4.476475     -5.821317     -0.134588
  H      -5.154628     -6.616651      1.293217
  H      -2.171591     -6.400038      0.567415
  H      -3.194268     -7.838932      0.372100
  C      -3.423258     -3.786063      1.316249
  C      -2.924775     -3.385192      0.057613
  C      -2.254636     -2.169732     -0.020859
  C      -2.081928     -1.364019      1.117374
  C      -2.565604     -1.826465      2.342999
  C      -2.365305     -1.122796      3.654042
  O      -2.374083     -1.710763      4.674743
  C      -2.131313      0.403051      3.652763
  O      -2.142468      1.120368      2.682588
  Br     -1.817648      1.106701      5.536843
  N      -3.199329     -3.016607      2.419648
  C      -6.082164     -6.410024      4.090158
  C      -7.129628     -7.313184      4.308000
  C      -8.433894     -6.815028      4.169079
  C      -8.678013     -5.483556      3.832777
  C      -7.585180     -4.620168      3.646471
  C      -7.774015     -3.182566      3.338060
  O      -8.892440     -2.712643      3.065021
  C      -6.564880     -2.372445      3.449338
  O      -5.392401     -2.778769      3.703055
  Br     -6.778881     -0.486017      3.200577
  N      -6.335539     -5.101702      3.776670
  C      -2.342226     -4.970970      5.476262
  C      -1.375838     -5.401104      6.410938
  C      -1.711296     -5.355218      7.762129
  C      -2.979708     -4.907953      8.167277
  C      -3.863925     -4.451423      7.187079
  C      -5.191777     -3.926970      7.597665
  O      -5.825292     -4.367418      8.543420
  C      -5.652855     -2.632351      6.883412
  O      -4.913573     -1.656486      6.673484
  Br     -7.637504     -2.611959      6.612742
  N      -3.548226     -4.445247      5.879811
  H      -3.089853     -4.001542     -0.821389
  H      -1.868772     -1.826129     -0.979186
  H      -1.570221     -0.404329      1.055833
  H      -6.937916     -8.351489      4.573494
  H      -9.277925     -7.486717      4.337907
  H      -9.683296     -5.078564      3.730612
  H      -0.409729     -5.784124      6.072185
  H      -0.991107     -5.686673      8.511019
  H      -3.280142     -4.882634      9.214234
